# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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 1837632'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT043_ALERT_1_B           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      28.29 Check 
RESPONSE: This difference of the molecular weight is derived from hydrogen atoms (12 H atoms from six dihydrogenphosphate ions and 16 H atoms from eight water molecules). The positon of these H atoms could not be fixed due to the unclear residual electron density or positional instability under the refinement.     
;
_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O13 Check 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O14 Check 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O15 Check 
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O16 Check 
RESPONSE: These oxygen atoms are water molecules. However, it was impossible to construct the reasonable molecular model with H atoms due to the unclear residual electron density or positional instability under the refinement. Therefore the data was refined without H atoms. 
;
_vrf_PLAT342_ALERT_3_B           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03857 Ang. 
RESPONSE: This problem is derived from weak diffraction from the crystal. Multiple attempts were made to grow better diffracting crystals. However, the crystals were obtained as polycrystals and it was impossible to solve the structure better than this crystal. This structure is reported in order to support the insersion of Pt(IV) complexes in MX-chain complexes, which can be assessed based on
the available data.
;
_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact  O1       ..O11      .       2.58 Ang.  
                                                      x,y,z  =      1_555 Check 
PROBLEM: Short Inter D...A Contact  O2       ..O3       .       2.63 Ang.  
                                                 1-x,1-y,-z  =      2_665 Check 
PROBLEM:  Short Inter D...A Contact  O4       ..O7       .       2.60 Ang.  
                                                      x,y,z  =      1_555 Check 
PROBLEM:  Short Inter D...A Contact  O4       ..O13      .       2.79 Ang.  
                                                      x,y,z  =      1_555 Check 
PROBLEM:  Short Inter D...A Contact  O5       ..O8       .       2.59 Ang.  
                                                 1-x,2-y,-z  =      2_675 Check 
PROBLEM:  Short Inter D...A Contact  O6       ..O12      .       2.57 Ang.  
                                                    x,1+y,z  =      1_565 Check 
PROBLEM:  Short Inter D...A Contact  O10      ..O15      .       2.71 Ang.  
                                                   x,-1+y,z  =      1_545 Check 
PROBLEM:  Short Inter D...A Contact  O13      ..O16      .       2.61 Ang.  
                                                      x,y,z  =      1_555 Check 
PROBLEM:  Short Inter D...A Contact  O13      ..O14      .       2.77 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: These problems come from the presence of hydrogen bonds between each atom though the quality of the data was insufficient to fix the position of hydrogen atoms. 
;
_vrf_PLAT971_ALERT_2_B           
;
PROBLEM: Check Calcd Resid. Dens.  1.07A   From Br1             3.47 eA-3  
RESPONSE: This residual density peak could not be modelled as any chemically sensible species. It appeared likely due to the presence of a strong absorber in its proximity (Br). 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H32 Br2 N8 Pt2 4+, C12 H16 Br2 N4 Pt 2+, 6(H2 O4 P 1-), 8(H2 O)'
_chemical_formula_sum            'C36 H76 Br4 N12 O32 P6 Pt3'
_chemical_formula_weight         2279.81

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'
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'
Br Br -0.2901 2.4595 '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                   11.0044(16)
_cell_length_b                   11.0516(17)
_cell_length_c                   16.852(3)
_cell_angle_alpha                72.019(5)
_cell_angle_beta                 77.447(5)
_cell_angle_gamma                60.876(4)
_cell_volume                     1697.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2231
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.32

_exptl_crystal_description       Needdle
_exptl_crystal_colour            gray
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.754
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0770 before and 0.0441 after correction.
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8375
_diffrn_reflns_av_unetI/netI     0.1643
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         24.607
_diffrn_reflns_theta_full        24.607
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5598
_reflns_number_gt                3597
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0650P)²+47.0210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5598
_refine_ls_number_parameters     453
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.1392
_refine_ls_R_factor_gt           0.0754
_refine_ls_wR_factor_ref         0.1870
_refine_ls_wR_factor_gt          0.1626
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.000000 0.000000 0.000000 0.0247(3) Uani 1 2 d S . P . .
Br1 Br 0.0238(2) 0.2171(2) -0.01078(12) 0.0352(5) Uani 1 1 d . . . . .
N1 N 0.0377(18) 0.0136(17) -0.1239(10) 0.035(4) Uani 1 1 d . . . . .
C1 C -0.067(3) 0.076(3) -0.1753(15) 0.055(7) Uani 1 1 d . . . . .
H1 H -0.161940 0.118136 -0.153958 0.066 Uiso 1 1 calc R U . . .
C2 C -0.032(3) 0.078(3) -0.2608(16) 0.074(8) Uani 1 1 d . . . . .
H2 H -0.102755 0.124356 -0.298607 0.089 Uiso 1 1 calc R U . . .
C3 C 0.101(4) 0.014(3) -0.2881(14) 0.076(9) Uani 1 1 d . . . . .
H3 H 0.125948 0.017312 -0.346068 0.091 Uiso 1 1 calc R U . . .
C4 C 0.203(3) -0.055(3) -0.2336(15) 0.061(7) Uani 1 1 d . U . . .
H4 H 0.296521 -0.109488 -0.252663 0.073 Uiso 1 1 calc R U . . .
C5 C 0.172(2) -0.049(2) -0.1548(12) 0.037(5) Uani 1 1 d . U . . .
C6 C 0.278(3) -0.107(3) -0.0938(18) 0.074(8) Uani 1 1 d . . . . .
H5 H 0.322827 -0.044401 -0.105422 0.088 Uiso 1 1 calc R U . . .
H6 H 0.350397 -0.202779 -0.100452 0.088 Uiso 1 1 calc R U . . .
N2 N 0.2102(17) -0.1191(18) -0.0028(12) 0.049(5) Uani 1 1 d . . . . .
H7 H 0.246101 -0.088962 0.026614 0.059 Uiso 1 1 calc R U . . .
H8 H 0.231082 -0.211925 0.022053 0.059 Uiso 1 1 calc R U . . .
Pt2 Pt 0.000000 0.500000 0.000000 0.0286(3) Uani 1 2 d S . P . .
N3 N -0.0540(19) 0.4275(17) 0.1225(10) 0.039(4) Uani 1 1 d . . . . .
C7 C -0.186(2) 0.470(3) 0.1551(15) 0.052(6) Uani 1 1 d . . . . .
H9 H -0.261433 0.540564 0.122099 0.063 Uiso 1 1 calc R U . . .
C8 C -0.211(3) 0.410(3) 0.2379(14) 0.060(7) Uani 1 1 d . . . . .
H10 H -0.304867 0.436725 0.261106 0.072 Uiso 1 1 calc R U . . .
C9 C -0.107(3) 0.314(3) 0.2864(14) 0.067(8) Uani 1 1 d . . . . .
H11 H -0.125912 0.275330 0.343573 0.080 Uiso 1 1 calc R U . . .
C10 C 0.028(3) 0.274(2) 0.2517(16) 0.058(7) Uani 1 1 d . . . . .
H12 H 0.104737 0.207035 0.284165 0.070 Uiso 1 1 calc R U . . .
C11 C 0.048(2) 0.333(2) 0.1712(14) 0.043(5) Uani 1 1 d . . . . .
C12 C 0.193(3) 0.285(3) 0.1253(18) 0.072(8) Uani 1 1 d . U . . .
H13 H 0.224870 0.188599 0.116909 0.087 Uiso 1 1 calc R U . . .
H14 H 0.258592 0.277417 0.160473 0.087 Uiso 1 1 calc R U . . .
N4 N 0.1976(16) 0.3869(19) 0.0393(13) 0.054(5) Uani 1 1 d . U . . .
H15 H 0.257289 0.336195 0.001639 0.065 Uiso 1 1 calc R U . . .
H16 H 0.228077 0.447421 0.043948 0.065 Uiso 1 1 calc R U . . .
Pt3 Pt 0.000000 0.500000 0.500000 0.0333(3) Uani 1 2 d DS U P . .
Br2A Br 0.0494(12) 0.6985(7) 0.4899(3) 0.052(3) Uani 0.73(2) 1 d D U P A 1
N5 N 0.0587(18) 0.4155(17) 0.6173(10) 0.037(4) Uani 1 1 d . . . . .
C13 C -0.028(3) 0.428(2) 0.6882(14) 0.052(6) Uani 1 1 d . . . . .
H17 H -0.125771 0.477807 0.683307 0.062 Uiso 1 1 calc R U . . .
C14 C 0.018(2) 0.372(2) 0.7646(12) 0.041(5) Uani 1 1 d . . . . .
H18 H -0.046477 0.388463 0.812602 0.050 Uiso 1 1 calc R U . . .
C15 C 0.157(3) 0.293(2) 0.7730(14) 0.050(6) Uani 1 1 d . . . . .
H19 H 0.190255 0.250635 0.827138 0.060 Uiso 1 1 calc R U . . .
C16 C 0.250(3) 0.274(3) 0.7025(14) 0.060(7) Uani 1 1 d . . . . .
H20 H 0.347484 0.218466 0.707019 0.072 Uiso 1 1 calc R U . . .
C17 C 0.196(3) 0.338(2) 0.6275(13) 0.051(6) Uani 1 1 d D . . . .
C18A C 0.290(4) 0.312(5) 0.547(2) 0.082(13) Uani 0.73(2) 1 d D U P A 1
H18A H 0.353680 0.355790 0.537744 0.098 Uiso 0.73(2) 1 calc R U P A 1
H18B H 0.348083 0.208434 0.551685 0.098 Uiso 0.73(2) 1 calc R U P A 1
P1 P 0.4092(8) 0.5084(8) 0.1254(5) 0.063(2) Uani 1 1 d . . . . .
O1 O 0.401(4) 0.376(3) 0.1656(15) 0.156(12) Uani 1 1 d D . . . .
O2 O 0.564(2) 0.469(3) 0.0962(17) 0.143(11) Uani 1 1 d . . . . .
O3 O 0.3267(19) 0.568(2) 0.0547(12) 0.085(6) Uani 1 1 d . . . . .
O4 O 0.358(3) 0.609(3) 0.1812(16) 0.122(9) Uani 1 1 d D . . . .
P2 P 0.4883(7) 0.8817(7) 0.1175(4) 0.0509(16) Uani 1 1 d . . . . .
O5 O 0.6265(17) 0.8327(18) 0.0590(11) 0.066(5) Uani 1 1 d . . . . .
O6 O 0.5030(14) 0.9788(18) 0.1584(12) 0.065(5) Uani 1 1 d . . . . .
O7 O 0.4905(19) 0.7508(19) 0.1794(12) 0.077(6) Uani 1 1 d D . . . .
O8 O 0.3635(17) 0.9645(17) 0.0660(10) 0.059(4) Uani 1 1 d . . . . .
O9 O 0.546(2) 0.019(4) 0.385(2) 0.28(3) Uani 1 1 d D . . B 3
O10 O 0.300(3) 0.100(4) 0.4326(15) 0.224(19) Uani 1 1 d D . . B 3
O11 O 0.375(5) 0.252(2) 0.3206(17) 0.31(3) Uani 1 1 d D . . B 3
O12 O 0.381(3) 0.025(2) 0.3017(14) 0.128(9) Uani 1 1 d D . . B 3
O13 O 0.373(4) 0.515(3) 0.3542(17) 0.172(13) Uani 1 1 d D . . . .
O14 O 0.596(3) 0.254(5) 0.411(2) 0.24(2) Uani 1 1 d . . . . .
O15 O 0.155(3) 0.948(2) 0.4627(14) 0.116(9) Uani 1 1 d . . . . .
O16 O 0.365(4) 0.749(4) 0.366(2) 0.23(2) Uani 1 1 d D . . . .
N6A N 0.206(2) 0.374(3) 0.4733(19) 0.053(8) Uani 0.73(2) 1 d D U P A 1
H6A H 0.214555 0.302313 0.453774 0.064 Uiso 0.73(2) 1 calc R U P A 1
H6B H 0.241356 0.427145 0.431854 0.064 Uiso 0.73(2) 1 calc R U P A 1
Br2B Br -0.045(4) 0.7313(15) 0.5095(10) 0.076(7) Uani 0.27(2) 1 d D U P A 2
N6B N 0.208(4) 0.429(7) 0.470(4) 0.052(17) Uani 0.27(2) 1 d D U P A 2
H6C H 0.241726 0.355552 0.444936 0.062 Uiso 0.27(2) 1 calc R U P A 2
H6D H 0.225014 0.500589 0.433435 0.062 Uiso 0.27(2) 1 calc R U P A 2
C18B C 0.278(8) 0.381(10) 0.548(3) 0.055(16) Uani 0.27(2) 1 d D U P A 2
H18C H 0.293333 0.459569 0.553090 0.066 Uiso 0.27(2) 1 calc R U P A 2
H18D H 0.370666 0.299365 0.542470 0.066 Uiso 0.27(2) 1 calc R U P A 2
P3 P 0.3966(15) 0.1001(11) 0.3557(7) 0.126(4) Uani 1 1 d D . . B 3


_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 N1 2.011(15) 2 ?
Pt1 N1 2.011(15) . ?
Pt1 N2 2.028(17) . ?
Pt1 N2 2.028(17) 2 ?
Pt1 Br1 2.4860(18) . ?
Pt1 Br1 2.4861(18) 2 ?
N1 C5 1.35(3) . ?
N1 C1 1.36(3) . ?
C1 C2 1.40(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.32(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.36(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.31(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.49(3) . ?
C6 N2 1.55(3) . ?
C6 H5 0.9900 . ?
C6 H6 0.9900 . ?
N2 H7 0.9100 . ?
N2 H8 0.9100 . ?
Pt2 N3 2.041(17) 2_565 ?
Pt2 N3 2.041(17) . ?
Pt2 N4 2.049(15) . ?
Pt2 N4 2.049(15) 2_565 ?
N3 C11 1.33(3) . ?
N3 C7 1.34(3) . ?
C7 C8 1.38(3) . ?
C7 H9 0.9500 . ?
C8 C9 1.34(3) . ?
C8 H10 0.9500 . ?
C9 C10 1.37(3) . ?
C9 H11 0.9500 . ?
C10 C11 1.33(3) . ?
C10 H12 0.9500 . ?
C11 C12 1.52(3) . ?
C12 N4 1.55(3) . ?
C12 H13 0.9900 . ?
C12 H14 0.9900 . ?
N4 H15 0.9100 . ?
N4 H16 0.9100 . ?
Pt3 N5 2.007(15) 2_566 ?
Pt3 N5 2.007(15) . ?
Pt3 N6B 2.03(3) 2_566 ?
Pt3 N6B 2.03(3) . ?
Pt3 N6A 2.04(2) . ?
Pt3 N6A 2.04(2) 2_566 ?
Pt3 Br2B 2.407(14) 2_566 ?
Pt3 Br2B 2.407(14) . ?
Pt3 Br2A 2.455(4) . ?
Pt3 Br2A 2.455(4) 2_566 ?
N5 C17 1.35(3) . ?
N5 C13 1.35(3) . ?
C13 C14 1.33(3) . ?
C13 H17 0.9500 . ?
C14 C15 1.36(3) . ?
C14 H18 0.9500 . ?
C15 C16 1.38(3) . ?
C15 H19 0.9500 . ?
C16 C17 1.35(3) . ?
C16 H20 0.9500 . ?
C17 C18B 1.53(4) . ?
C17 C18A 1.53(4) . ?
C18A N6A 1.48(3) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
P1 O3 1.443(17) . ?
P1 O1 1.44(2) . ?
P1 O4 1.50(2) . ?
P1 O2 1.55(2) . ?
P2 O7 1.492(17) . ?
P2 O8 1.510(16) . ?
P2 O6 1.526(17) . ?
P2 O5 1.567(18) . ?
O9 P3 1.55(2) . ?
O10 P3 1.487(18) . ?
O11 P3 1.512(19) . ?
O12 P3 1.492(17) . ?
N6A H6A 0.9100 . ?
N6A H6B 0.9100 . ?
N6B C18B 1.48(4) . ?
N6B H6C 0.9100 . ?
N6B H6D 0.9100 . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 2 . ?
N1 Pt1 N2 97.8(7) 2 . ?
N1 Pt1 N2 82.2(7) . . ?
N1 Pt1 N2 82.2(7) 2 2 ?
N1 Pt1 N2 97.8(7) . 2 ?
N2 Pt1 N2 180.0(6) . 2 ?
N1 Pt1 Br1 86.1(4) 2 . ?
N1 Pt1 Br1 93.9(4) . . ?
N2 Pt1 Br1 90.7(5) . . ?
N2 Pt1 Br1 89.3(5) 2 . ?
N1 Pt1 Br1 93.9(4) 2 2 ?
N1 Pt1 Br1 86.1(4) . 2 ?
N2 Pt1 Br1 89.3(5) . 2 ?
N2 Pt1 Br1 90.7(5) 2 2 ?
Br1 Pt1 Br1 180.0 . 2 ?
C5 N1 C1 120.0(18) . . ?
C5 N1 Pt1 117.9(13) . . ?
C1 N1 Pt1 122.0(15) . . ?
N1 C1 C2 118(2) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C3 C2 C1 119(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 120(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 N1 121(2) . . ?
C4 C5 C6 124(2) . . ?
N1 C5 C6 115.3(18) . . ?
C5 C6 N2 111.2(19) . . ?
C5 C6 H5 109.4 . . ?
N2 C6 H5 109.4 . . ?
C5 C6 H6 109.4 . . ?
N2 C6 H6 109.4 . . ?
H5 C6 H6 108.0 . . ?
C6 N2 Pt1 111.1(14) . . ?
C6 N2 H7 109.4 . . ?
Pt1 N2 H7 109.4 . . ?
C6 N2 H8 109.4 . . ?
Pt1 N2 H8 109.4 . . ?
H7 N2 H8 108.0 . . ?
N3 Pt2 N3 180.0 2_565 . ?
N3 Pt2 N4 97.1(8) 2_565 . ?
N3 Pt2 N4 82.9(8) . . ?
N3 Pt2 N4 82.9(8) 2_565 2_565 ?
N3 Pt2 N4 97.1(8) . 2_565 ?
N4 Pt2 N4 180.0 . 2_565 ?
C11 N3 C7 119.2(19) . . ?
C11 N3 Pt2 117.7(15) . . ?
C7 N3 Pt2 123.1(15) . . ?
N3 C7 C8 118(2) . . ?
N3 C7 H9 120.8 . . ?
C8 C7 H9 120.8 . . ?
C9 C8 C7 122(3) . . ?
C9 C8 H10 119.1 . . ?
C7 C8 H10 119.1 . . ?
C8 C9 C10 119(2) . . ?
C8 C9 H11 120.7 . . ?
C10 C9 H11 120.7 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H12 121.0 . . ?
C9 C10 H12 121.0 . . ?
N3 C11 C10 124(2) . . ?
N3 C11 C12 114(2) . . ?
C10 C11 C12 122(2) . . ?
C11 C12 N4 113.1(19) . . ?
C11 C12 H13 109.0 . . ?
N4 C12 H13 109.0 . . ?
C11 C12 H14 109.0 . . ?
N4 C12 H14 109.0 . . ?
H13 C12 H14 107.8 . . ?
C12 N4 Pt2 108.1(14) . . ?
C12 N4 H15 110.1 . . ?
Pt2 N4 H15 110.1 . . ?
C12 N4 H16 110.1 . . ?
Pt2 N4 H16 110.1 . . ?
H15 N4 H16 108.4 . . ?
N5 Pt3 N5 180.0 2_566 . ?
N5 Pt3 N6B 83(2) 2_566 2_566 ?
N5 Pt3 N6B 97(2) . 2_566 ?
N5 Pt3 N6B 97(2) 2_566 . ?
N5 Pt3 N6B 83(2) . . ?
N6B Pt3 N6B 180.0 2_566 . ?
N5 Pt3 N6A 98.4(10) 2_566 . ?
N5 Pt3 N6A 81.6(10) . . ?
N5 Pt3 N6A 81.6(10) 2_566 2_566 ?
N5 Pt3 N6A 98.4(10) . 2_566 ?
N6A Pt3 N6A 180.0 . 2_566 ?
N5 Pt3 Br2B 90.4(5) 2_566 2_566 ?
N5 Pt3 Br2B 89.6(5) . 2_566 ?
N6A Pt3 Br2B 67.5(11) . 2_566 ?
N6A Pt3 Br2B 112.5(11) 2_566 2_566 ?
N5 Pt3 Br2B 89.6(5) 2_566 . ?
N5 Pt3 Br2B 90.4(5) . . ?
N6B Pt3 Br2B 84(2) 2_566 . ?
N6B Pt3 Br2B 96(2) . . ?
Br2B Pt3 Br2B 180.0 2_566 . ?
N5 Pt3 Br2A 90.1(5) 2_566 . ?
N5 Pt3 Br2A 89.9(5) . . ?
N6A Pt3 Br2A 90.6(9) . . ?
N6A Pt3 Br2A 89.4(9) 2_566 . ?
N5 Pt3 Br2A 89.9(5) 2_566 2_566 ?
N5 Pt3 Br2A 90.1(5) . 2_566 ?
N6A Pt3 Br2A 89.4(9) . 2_566 ?
N6A Pt3 Br2A 90.6(9) 2_566 2_566 ?
Br2A Pt3 Br2A 180.0 . 2_566 ?
C17 N5 C13 116.3(18) . . ?
C17 N5 Pt3 117.8(15) . . ?
C13 N5 Pt3 125.9(15) . . ?
C14 C13 N5 123(2) . . ?
C14 C13 H17 118.5 . . ?
N5 C13 H17 118.5 . . ?
C13 C14 C15 119(2) . . ?
C13 C14 H18 120.4 . . ?
C15 C14 H18 120.4 . . ?
C14 C15 C16 120(2) . . ?
C14 C15 H19 120.0 . . ?
C16 C15 H19 120.0 . . ?
C17 C16 C15 117(2) . . ?
C17 C16 H20 121.3 . . ?
C15 C16 H20 121.3 . . ?
C16 C17 N5 124(2) . . ?
C16 C17 C18B 123(4) . . ?
N5 C17 C18B 109(4) . . ?
C16 C17 C18A 121(2) . . ?
N5 C17 C18A 115(2) . . ?
N6A C18A C17 111(3) . . ?
N6A C18A H18A 109.4 . . ?
C17 C18A H18A 109.4 . . ?
N6A C18A H18B 109.4 . . ?
C17 C18A H18B 109.4 . . ?
H18A C18A H18B 108.0 . . ?
O3 P1 O1 104.1(15) . . ?
O3 P1 O4 112.0(14) . . ?
O1 P1 O4 113.9(15) . . ?
O3 P1 O2 110.9(14) . . ?
O1 P1 O2 106.7(19) . . ?
O4 P1 O2 109.1(14) . . ?
O7 P2 O8 114.1(10) . . ?
O7 P2 O6 111.9(11) . . ?
O8 P2 O6 110.6(10) . . ?
O7 P2 O5 106.9(11) . . ?
O8 P2 O5 110.2(10) . . ?
O6 P2 O5 102.4(9) . . ?
C18A N6A Pt3 113(2) . . ?
C18A N6A H6A 108.9 . . ?
Pt3 N6A H6A 108.9 . . ?
C18A N6A H6B 108.9 . . ?
Pt3 N6A H6B 108.9 . . ?
H6A N6A H6B 107.7 . . ?
C18B N6B Pt3 109(4) . . ?
C18B N6B H6C 110.0 . . ?
Pt3 N6B H6C 110.0 . . ?
C18B N6B H6D 110.0 . . ?
Pt3 N6B H6D 110.0 . . ?
H6C N6B H6D 108.3 . . ?
N6B C18B C17 114(5) . . ?
N6B C18B H18C 108.7 . . ?
C17 C18B H18C 108.7 . . ?
N6B C18B H18D 108.7 . . ?
C17 C18B H18D 108.7 . . ?
H18C C18B H18D 107.6 . . ?
O10 P3 O12 109.3(17) . . ?
O10 P3 O11 106.7(17) . . ?
O12 P3 O11 119.7(16) . . ?
O10 P3 O9 106.3(17) . . ?
O12 P3 O9 110.6(17) . . ?
O11 P3 O9 103(2) . . ?

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
C5 N1 C1 C2 -2(3) . . . . ?
Pt1 N1 C1 C2 -178.3(18) . . . . ?
N1 C1 C2 C3 2(4) . . . . ?
C1 C2 C3 C4 2(5) . . . . ?
C2 C3 C4 C5 -7(4) . . . . ?
C3 C4 C5 N1 7(4) . . . . ?
C3 C4 C5 C6 -173(2) . . . . ?
C1 N1 C5 C4 -3(3) . . . . ?
Pt1 N1 C5 C4 173.5(17) . . . . ?
C1 N1 C5 C6 177(2) . . . . ?
Pt1 N1 C5 C6 -7(2) . . . . ?
C4 C5 C6 N2 -165(2) . . . . ?
N1 C5 C6 N2 15(3) . . . . ?
C5 C6 N2 Pt1 -17(2) . . . . ?
C11 N3 C7 C8 -2(3) . . . . ?
Pt2 N3 C7 C8 177.3(16) . . . . ?
N3 C7 C8 C9 2(4) . . . . ?
C7 C8 C9 C10 -1(4) . . . . ?
C8 C9 C10 C11 0(4) . . . . ?
C7 N3 C11 C10 1(3) . . . . ?
Pt2 N3 C11 C10 -178.5(18) . . . . ?
C7 N3 C11 C12 176(2) . . . . ?
Pt2 N3 C11 C12 -4(2) . . . . ?
C9 C10 C11 N3 0(4) . . . . ?
C9 C10 C11 C12 -174(2) . . . . ?
N3 C11 C12 N4 18(3) . . . . ?
C10 C11 C12 N4 -167(2) . . . . ?
C11 C12 N4 Pt2 -23(2) . . . . ?
C17 N5 C13 C14 3(3) . . . . ?
Pt3 N5 C13 C14 -178.0(17) . . . . ?
N5 C13 C14 C15 -4(4) . . . . ?
C13 C14 C15 C16 2(3) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 N5 -1(4) . . . . ?
C15 C16 C17 C18B 153(5) . . . . ?
C15 C16 C17 C18A -175(3) . . . . ?
C13 N5 C17 C16 0(3) . . . . ?
Pt3 N5 C17 C16 -179(2) . . . . ?
C13 N5 C17 C18B -158(4) . . . . ?
Pt3 N5 C17 C18B 23(5) . . . . ?
C13 N5 C17 C18A 173(3) . . . . ?
Pt3 N5 C17 C18A -6(3) . . . . ?
C16 C17 C18A N6A 171(3) . . . . ?
N5 C17 C18A N6A -3(4) . . . . ?
C17 C18A N6A Pt3 10(4) . . . . ?
Pt3 N6B C18B C17 24(8) . . . . ?
C16 C17 C18B N6B 171(5) . . . . ?
N5 C17 C18B N6B -31(8) . . . . ?

_refine_diff_density_max         3.742
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.280


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_20180524ptampbr2_rt_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1837633'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 N4 Pt 2+, 2(Br 1-)'
_chemical_formula_sum            'C12 H16 Br2 N4 Pt'
_chemical_formula_weight         571.20

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'
N N 0.0061 0.0033 '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'
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                   6.9135(5)
_cell_length_b                   7.2643(5)
_cell_length_c                   8.2243(6)
_cell_angle_alpha                110.7541(12)
_cell_angle_beta                 100.1651(14)
_cell_angle_gamma                99.2081(14)
_cell_volume                     368.89(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3766
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      31.62

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_F_000             264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    14.917
_shelx_estimated_absorpt_T_min   0.247
_shelx_estimated_absorpt_T_max   0.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.468
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0902 before and 0.0343 after correction.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5084
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         31.672
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             2473
_reflns_number_gt                2459
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0197P)²+0.3605P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2473
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0503
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Pt1 Pt 0.000000 0.000000 0.500000 0.02256(6) Uani 1 2 d S . P . .
N1 N 0.2723(4) 0.1484(4) 0.5019(3) 0.0257(5) Uani 1 1 d . . . . .
C1 C 0.3296(6) 0.1506(5) 0.3537(5) 0.0328(7) Uani 1 1 d . . . . .
H1 H 0.235554 0.088241 0.242637 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5230(6) 0.2425(6) 0.3627(5) 0.0360(8) Uani 1 1 d . . . . .
H2 H 0.558806 0.242983 0.259008 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6636(6) 0.3339(5) 0.5262(5) 0.0358(8) Uani 1 1 d . . . . .
H3 H 0.796010 0.394293 0.534133 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6050(6) 0.3344(5) 0.6783(5) 0.0356(7) Uani 1 1 d . . . . .
H4 H 0.697469 0.397067 0.790207 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4085(5) 0.2415(5) 0.6635(4) 0.0271(6) Uani 1 1 d . . . . .
C6 C 0.3322(6) 0.2406(6) 0.8211(5) 0.0381(8) Uani 1 1 d . . . . .
H5 H 0.424689 0.195605 0.893602 0.046 Uiso 1 1 calc R U . . .
H6 H 0.329594 0.377819 0.894346 0.046 Uiso 1 1 calc R U . . .
N2 N 0.1289(5) 0.1082(5) 0.7690(4) 0.0358(7) Uani 1 1 d . . . . .
H7 H 0.050227 0.177053 0.828275 0.043 Uiso 1 1 calc R U . . .
H8 H 0.136195 0.004072 0.800921 0.043 Uiso 1 1 calc R U . . .
Br1 Br 0.88347(6) 0.28620(6) 0.09982(5) 0.04186(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N1 2.008(3) . ?
Pt1 N1 2.008(3) 2_556 ?
Pt1 N2 2.038(3) 2_556 ?
Pt1 N2 2.038(3) . ?
N1 C1 1.351(4) . ?
N1 C5 1.352(4) . ?
C1 C2 1.372(5) . ?
C2 C3 1.376(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.485(5) . ?
C6 N2 1.465(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 2_556 ?
N1 Pt1 N2 98.18(11) . 2_556 ?
N1 Pt1 N2 81.82(11) 2_556 2_556 ?
N1 Pt1 N2 81.82(11) . . ?
N1 Pt1 N2 98.18(11) 2_556 . ?
N2 Pt1 N2 180.00(18) 2_556 . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 Pt1 124.6(2) . . ?
C5 N1 Pt1 116.2(2) . . ?
N1 C1 C2 121.7(3) . . ?
C1 C2 C3 119.5(3) . . ?
C2 C3 C4 118.9(3) . . ?
C3 C4 C5 119.7(3) . . ?
N1 C5 C4 121.1(3) . . ?
N1 C5 C6 116.0(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 112.5(3) . . ?
C6 N2 Pt1 112.7(2) . . ?

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
C5 N1 C1 C2 0.9(5) . . . . ?
Pt1 N1 C1 C2 -175.1(3) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
C1 C2 C3 C4 -1.3(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C1 N1 C5 C4 -1.3(5) . . . . ?
Pt1 N1 C5 C4 174.9(3) . . . . ?
C1 N1 C5 C6 177.4(3) . . . . ?
Pt1 N1 C5 C6 -6.3(4) . . . . ?
C3 C4 C5 N1 0.4(5) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
N1 C5 C6 N2 9.6(5) . . . . ?
C4 C5 C6 N2 -171.7(3) . . . . ?
C5 C6 N2 Pt1 -8.2(4) . . . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.103
_refine_diff_density_rms         0.170


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/acetone'
####################################################################### 
# 
# 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_150126ptbr2amp2br2_00m
_database_code_depnum_ccdc_archive 'CCDC 1837634'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_ALERT_2_B           
;
PROBLEM: Check Calcd Positive Resid. Density on       Pt1       1.96 eA-3 
RESPONSE: This residual density peak could not be modelled as any chemically sensible species. It appeared likely due to the presence of a strong absorber in its proximity (Pt). 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H16 Br2 N4 Pt 2+, 2(H2 O), 2(Br 1-)'
_chemical_formula_sum            'C12 H20 Br4 N4 O2 Pt'
_chemical_formula_weight         767.05

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'
N N 0.0061 0.0033 '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'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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+1/2'

_cell_length_a                   7.0635(8)
_cell_length_b                   8.3027(9)
_cell_length_c                   17.0426(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.9090(19)
_cell_angle_gamma                90
_cell_volume                     987.42(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2278
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      30.55

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    15.210
_shelx_estimated_absorpt_T_min   0.195
_shelx_estimated_absorpt_T_max   0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.0865 before and 0.0499 after correction.
;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7800
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.419
_diffrn_reflns_theta_max         32.115
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             5295
_reflns_number_gt                4204
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.658
_reflns_Friedel_fraction_max     0.607
_reflns_Friedel_fraction_full    0.800

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1438 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5295
_refine_ls_number_parameters     224
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_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
N1 N 0.1639(12) 0.5676(10) 0.6882(4) 0.0135(17) Uani 1 1 d . . . . .
C1 C 0.2176(15) 0.7209(12) 0.6837(5) 0.015(2) Uani 1 1 d . . . . .
H1 H 0.199627 0.793508 0.724991 0.018 Uiso 1 1 calc R U . . .
C2 C 0.2992(16) 0.7761(12) 0.6197(5) 0.021(2) Uani 1 1 d . . . . .
H2 H 0.336968 0.885523 0.616965 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3245(15) 0.6705(13) 0.5606(5) 0.021(2) Uani 1 1 d . . . . .
H3 H 0.375187 0.707321 0.515310 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2763(16) 0.5103(13) 0.5667(6) 0.019(2) Uani 1 1 d . . . . .
H4 H 0.296876 0.435463 0.526671 0.023 Uiso 1 1 calc R U . . .
C5 C 0.1963(16) 0.4600(12) 0.6332(6) 0.014(2) Uani 1 1 d . . . . .
C6 C 0.1295(17) 0.2928(13) 0.6432(5) 0.024(3) Uani 1 1 d . . . . .
H5 H 0.225190 0.215884 0.628504 0.028 Uiso 1 1 calc R U . . .
H6 H 0.007265 0.274746 0.607186 0.028 Uiso 1 1 calc R U . . .
N2 N 0.1009(12) 0.2629(10) 0.7269(4) 0.0161(17) Uani 1 1 d . . . . .
H2A H 0.207787 0.216410 0.754339 0.019 Uiso 1 1 calc R U . . .
H2B H 0.000837 0.194063 0.727594 0.019 Uiso 1 1 calc R U . . .
N3 N -0.0662(12) 0.3872(10) 0.8744(4) 0.0168(18) Uani 1 1 d . . . . .
C7 C -0.0514(16) 0.2340(14) 0.8980(6) 0.021(2) Uani 1 1 d . . . . .
H7 H 0.009235 0.157848 0.868545 0.025 Uiso 1 1 calc R U . . .
C8 C -0.1244(16) 0.1842(14) 0.9659(5) 0.025(2) Uani 1 1 d . . . . .
H8 H -0.120343 0.074026 0.981123 0.030 Uiso 1 1 calc R U . . .
C9 C -0.2021(16) 0.2980(13) 1.0099(5) 0.025(2) Uani 1 1 d . . . . .
H9 H -0.246677 0.266901 1.057491 0.030 Uiso 1 1 calc R U . . .
C10 C -0.2160(17) 0.4543(13) 0.9864(6) 0.019(3) Uani 1 1 d . . . . .
H10 H -0.272979 0.531668 1.016598 0.023 Uiso 1 1 calc R U . . .
C11 C -0.1462(18) 0.5005(12) 0.9176(6) 0.018(3) Uani 1 1 d . . . . .
C12 C -0.1618(16) 0.6646(13) 0.8840(5) 0.017(2) Uani 1 1 d . . . . .
H11 H -0.144336 0.744752 0.927528 0.020 Uiso 1 1 calc R U . . .
H12 H -0.290782 0.680154 0.852803 0.020 Uiso 1 1 calc R U . . .
N4 N -0.0126(12) 0.6894(9) 0.8317(4) 0.0147(17) Uani 1 1 d . . . . .
H4A H 0.096252 0.728788 0.860969 0.018 Uiso 1 1 calc R U . . .
H4B H -0.055179 0.762592 0.793266 0.018 Uiso 1 1 calc R U . . .
Pt1 Pt 0.04632(6) 0.47578(4) 0.78014(3) 0.01279(8) Uani 1 1 d . . . . .
Br1 Br 0.36654(15) 0.46686(16) 0.85945(6) 0.0195(3) Uani 1 1 d . . . . .
Br2 Br -0.27405(15) 0.47938(15) 0.69950(6) 0.0184(3) Uani 1 1 d . . . . .
Br3 Br -0.21881(18) 0.97207(14) 0.71436(7) 0.0260(2) Uani 1 1 d . . . . .
Br4 Br 0.27611(19) 0.90728(14) 0.95855(7) 0.0286(3) Uani 1 1 d . . . . .
O1 O 0.3767(13) 0.0402(11) 0.7867(5) 0.036(2) Uani 1 1 d D . . . .
O2 O 0.7175(14) 0.8369(12) 1.0385(5) 0.038(2) Uani 1 1 d D . . . .
H13 H 0.392(18) 0.004(18) 0.833(4) 0.09(7) Uiso 1 1 d D . . . .
H17 H 0.604(8) 0.838(16) 1.014(6) 0.07(5) Uiso 1 1 d D . . . .
H14 H 0.486(7) 0.021(11) 0.775(5) 0.01(2) Uiso 1 1 d D . . . .
H16 H 0.710(15) 0.895(11) 1.077(4) 0.03(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.334(12) . ?
N1 C5 1.341(12) . ?
N1 Pt1 2.032(7) . ?
C1 C2 1.389(14) . ?
C2 C3 1.368(13) . ?
C3 C4 1.380(14) . ?
C4 C5 1.406(15) . ?
C5 C6 1.484(14) . ?
C6 N2 1.493(11) . ?
N2 Pt1 2.050(8) . ?
N3 C7 1.334(13) . ?
N3 C11 1.370(13) . ?
N3 Pt1 2.036(8) . ?
C7 C8 1.399(13) . ?
C8 C9 1.373(14) . ?
C9 C10 1.358(15) . ?
C10 C11 1.394(15) . ?
C11 C12 1.475(14) . ?
C12 N4 1.496(12) . ?
N4 Pt1 2.050(7) . ?
Pt1 Br1 2.4498(13) . ?
Pt1 Br2 2.4591(13) . ?

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
C1 N1 C5 121.0(8) . . ?
C1 N1 Pt1 123.8(6) . . ?
C5 N1 Pt1 115.1(6) . . ?
N1 C1 C2 121.1(9) . . ?
C3 C2 C1 119.0(9) . . ?
C2 C3 C4 120.0(9) . . ?
C3 C4 C5 118.8(10) . . ?
N1 C5 C4 119.9(10) . . ?
N1 C5 C6 116.8(9) . . ?
C4 C5 C6 123.1(9) . . ?
C5 C6 N2 111.0(8) . . ?
C6 N2 Pt1 110.0(6) . . ?
C7 N3 C11 120.8(8) . . ?
C7 N3 Pt1 124.2(7) . . ?
C11 N3 Pt1 114.8(7) . . ?
N3 C7 C8 120.7(10) . . ?
C9 C8 C7 118.5(10) . . ?
C10 C9 C8 120.9(9) . . ?
C9 C10 C11 119.5(10) . . ?
N3 C11 C10 119.5(10) . . ?
N3 C11 C12 115.9(9) . . ?
C10 C11 C12 124.5(10) . . ?
C11 C12 N4 110.0(9) . . ?
C12 N4 Pt1 110.2(6) . . ?
N1 Pt1 N3 178.4(3) . . ?
N1 Pt1 N2 81.7(3) . . ?
N3 Pt1 N2 99.2(3) . . ?
N1 Pt1 N4 98.1(3) . . ?
N3 Pt1 N4 81.1(3) . . ?
N2 Pt1 N4 178.9(3) . . ?
N1 Pt1 Br1 89.1(2) . . ?
N3 Pt1 Br1 89.6(2) . . ?
N2 Pt1 Br1 89.8(2) . . ?
N4 Pt1 Br1 91.2(2) . . ?
N1 Pt1 Br2 90.9(2) . . ?
N3 Pt1 Br2 90.4(2) . . ?
N2 Pt1 Br2 89.0(2) . . ?
N4 Pt1 Br2 89.9(2) . . ?
Br1 Pt1 Br2 178.86(4) . . ?

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
C5 N1 C1 C2 3.5(15) . . . . ?
Pt1 N1 C1 C2 179.3(8) . . . . ?
N1 C1 C2 C3 0.0(16) . . . . ?
C1 C2 C3 C4 -2.6(16) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C1 N1 C5 C4 -4.3(15) . . . . ?
Pt1 N1 C5 C4 179.7(8) . . . . ?
C1 N1 C5 C6 -179.5(9) . . . . ?
Pt1 N1 C5 C6 4.5(12) . . . . ?
C3 C4 C5 N1 1.6(16) . . . . ?
C3 C4 C5 C6 176.4(10) . . . . ?
N1 C5 C6 N2 -20.1(14) . . . . ?
C4 C5 C6 N2 164.9(10) . . . . ?
C5 C6 N2 Pt1 25.4(11) . . . . ?
C11 N3 C7 C8 2.6(16) . . . . ?
Pt1 N3 C7 C8 176.7(8) . . . . ?
N3 C7 C8 C9 -3.5(16) . . . . ?
C7 C8 C9 C10 3.0(17) . . . . ?
C8 C9 C10 C11 -1.6(17) . . . . ?
C7 N3 C11 C10 -1.2(16) . . . . ?
Pt1 N3 C11 C10 -175.8(8) . . . . ?
C7 N3 C11 C12 -177.7(9) . . . . ?
Pt1 N3 C11 C12 7.7(12) . . . . ?
C9 C10 C11 N3 0.7(17) . . . . ?
C9 C10 C11 C12 176.8(10) . . . . ?
N3 C11 C12 N4 -25.6(13) . . . . ?
C10 C11 C12 N4 158.2(10) . . . . ?
C11 C12 N4 Pt1 30.8(9) . . . . ?

_refine_diff_density_max         2.270
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.209


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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_20180810ptampbrso4_0m
_database_code_depnum_ccdc_archive 'CCDC 1837635'
loop_
_audit_author_name
_audit_author_address
'Hiroaki Iguchi'
;Tohoku University
Japan
;
_audit_update_record             
;
2019-04-19 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O12 Check
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O14 Check
RESPONSE: These oxygen atoms are water molecules. However, no significant electron density assignable to H atoms were observed around O10 and O14 atoms. The positon of H atoms connected to O12 atom was unstable under the refinement, thus the data was refined without H atoms. These problems are probably derived from both the existence of heavy atoms in the lattice and the rotaion of water molecules. 
;
_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact  O3       ..O12      .       2.76 Ang. 
						x,1/2-y,1/2+z = 4_566 Check
PROBLEM: Short Inter D...A Contact  O4       ..O15      .       2.78 Ang. 
						x,1/2-y,1/2+z = 4_566 Check 
PROBLEM: Short Inter D...A Contact  O8       ..O14      .       2.80 Ang.   
						x,3/2-y,1/2+z = 4_576 Check
PROBLEM: Short Inter D...A Contact  O10      ..O12      .       2.71 Ang. 
						1-x,1/2+y,3/2-z = 2_656 Check  
PROBLEM: Short Inter D...A Contact  O14      ..O15      .       2.77 Ang.  
						1-x,1/2+y,1/2-z = 2_655 Check
RESPONSE: These problems come from the presence of hydrogen bonds though it is difficult to fix the position of hydrogen atom from our data. 
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C24 H32 Br2 N8 Pt2 4+, C12 H16 Br2 N4 Pt 2+, 2(H O4 S 1-), 2(O4 S 2-), 13(H2 O)'
_chemical_formula_sum            'C36 H76 Br4 N12 O29 Pt3 S4'
_chemical_formula_weight         2174.23

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'
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'
S S 0.1246 0.1234 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1877(5)
_cell_length_b                   18.4105(7)
_cell_length_c                   16.9085(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.8236(10)
_cell_angle_gamma                90
_cell_volume                     3296.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      34.02

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_F_000             2092
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    8.990
_shelx_estimated_absorpt_T_min   0.167
_shelx_estimated_absorpt_T_max   0.533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction.
wR2(int) was 0.1254 before and 0.0432 after correction.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36384
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.686
_diffrn_reflns_theta_max         34.879
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13325
_reflns_number_gt                7876
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0336P)²+3.9335P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13325
_refine_ls_number_parameters     430
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pt1 Pt 0.000000 0.500000 0.500000 0.01795(4) Uani 1 2 d S . P . .
Br1 Br 0.21569(4) 0.47719(2) 0.49684(3) 0.02793(9) Uani 1 1 d . . . . .
Pt2 Pt 0.500000 0.500000 0.500000 0.04227(7) Uani 1 2 d S . P . .
Pt3 Pt 0.000000 0.500000 0.000000 0.02185(5) Uani 1 2 d S . P . .
Br2 Br 0.21466(5) 0.52983(3) 0.00201(3) 0.03430(10) Uani 1 1 d . . . . .
N1 N 0.0774(3) 0.53157(18) 0.62083(19) 0.0232(7) Uani 1 1 d . . . . .
C1 C 0.1200(4) 0.4853(2) 0.6862(3) 0.0315(10) Uani 1 1 d . . . . .
H1 H 0.112526 0.435462 0.676854 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1741(5) 0.5111(3) 0.7662(3) 0.0397(12) Uani 1 1 d . . . . .
H2 H 0.203897 0.479141 0.810840 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1835(5) 0.5849(3) 0.7791(3) 0.0437(12) Uani 1 1 d . . . . .
H3 H 0.218663 0.603157 0.832954 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1416(5) 0.6312(3) 0.7137(3) 0.0408(12) Uani 1 1 d . . . . .
H4 H 0.149041 0.681065 0.722558 0.049 Uiso 1 1 calc R U . . .
C5 C 0.0875(4) 0.6041(2) 0.6335(3) 0.0282(9) Uani 1 1 d . . . . .
C6 C 0.0339(5) 0.6508(2) 0.5580(3) 0.0377(11) Uani 1 1 d . . . . .
H5 H -0.047119 0.669990 0.557450 0.045 Uiso 1 1 calc R U . . .
H6 H 0.090005 0.691563 0.560368 0.045 Uiso 1 1 calc R U . . .
N2 N 0.0175(3) 0.60885(17) 0.4803(2) 0.0255(7) Uani 1 1 d . . . . .
H2A H 0.083858 0.616103 0.463120 0.031 Uiso 1 1 calc R U . . .
H2B H -0.051055 0.624405 0.440423 0.031 Uiso 1 1 calc R U . . .
N3 N 0.4836(4) 0.5010(3) 0.3773(3) 0.0546(12) Uani 1 1 d . . . . .
C7 C 0.4623(6) 0.5622(4) 0.3309(4) 0.0675(19) Uani 1 1 d . . . . .
H7 H 0.450121 0.606496 0.353562 0.081 Uiso 1 1 calc R U . . .
C8 C 0.4590(9) 0.5571(6) 0.2485(5) 0.101(3) Uani 1 1 d . . . . .
H8 H 0.443635 0.598402 0.215070 0.121 Uiso 1 1 calc R U . . .
C9 C 0.4780(9) 0.4918(6) 0.2157(6) 0.100(3) Uani 1 1 d . . . . .
H9 H 0.476816 0.489276 0.160568 0.120 Uiso 1 1 calc R U . . .
C10 C 0.4981(7) 0.4323(6) 0.2621(5) 0.093(3) Uani 1 1 d . . . . .
H10 H 0.509027 0.387608 0.239762 0.112 Uiso 1 1 calc R U . . .
C11 C 0.5027(6) 0.4382(4) 0.3463(5) 0.0679(18) Uani 1 1 d . . . . .
C12 C 0.5232(8) 0.3736(4) 0.3993(5) 0.083(2) Uani 1 1 d . . . . .
H11 H 0.598581 0.348598 0.397511 0.099 Uiso 1 1 calc R U . . .
H12 H 0.452190 0.340784 0.378158 0.099 Uiso 1 1 calc R U . . .
N4 N 0.5379(5) 0.3937(3) 0.4889(3) 0.0623(14) Uani 1 1 d . . . . .
H4A H 0.616484 0.384083 0.521093 0.075 Uiso 1 1 calc R U . . .
H4B H 0.485746 0.366619 0.506696 0.075 Uiso 1 1 calc R U . . .
N5 N 0.0716(3) 0.46764(18) 0.1209(2) 0.0255(7) Uani 1 1 d . . . . .
C13 C 0.1053(4) 0.5140(2) 0.1870(3) 0.0313(10) Uani 1 1 d . . . . .
H13 H 0.094196 0.563684 0.177831 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1557(5) 0.4882(2) 0.2670(3) 0.0331(10) Uani 1 1 d . . . . .
H14 H 0.178347 0.520164 0.312040 0.040 Uiso 1 1 calc R U . . .
C15 C 0.1722(5) 0.4147(3) 0.2800(3) 0.0373(11) Uani 1 1 d . . . . .
H15 H 0.205101 0.396517 0.334027 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1399(5) 0.3682(3) 0.2129(3) 0.0371(11) Uani 1 1 d . . . . .
H16 H 0.152917 0.318492 0.221200 0.045 Uiso 1 1 calc R U . . .
C17 C 0.0881(4) 0.3955(2) 0.1331(3) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.0432(5) 0.3488(2) 0.0571(3) 0.0394(11) Uani 1 1 d . . . . .
H17 H 0.103144 0.309799 0.061014 0.047 Uiso 1 1 calc R U . . .
H18 H -0.037416 0.327299 0.053673 0.047 Uiso 1 1 calc R U . . .
N6 N 0.0293(4) 0.39237(18) -0.0196(2) 0.0264(7) Uani 1 1 d . . . . .
H6A H -0.035566 0.375499 -0.061429 0.032 Uiso 1 1 calc R U . . .
H6B H 0.098744 0.387862 -0.034042 0.032 Uiso 1 1 calc R U . . .
S1 S 0.20008(13) 0.30724(7) 0.85501(8) 0.0411(3) Uani 1 1 d . . . . .
O1 O 0.0604(4) 0.3267(4) 0.8135(3) 0.129(3) Uani 1 1 d . . . . .
H19 H 0.029427 0.299645 0.773583 0.194 Uiso 1 1 calc R U . . .
O2 O 0.2397(4) 0.3581(2) 0.9233(2) 0.0549(10) Uani 1 1 d . . . . .
O3 O 0.2076(7) 0.2349(3) 0.8827(3) 0.108(2) Uani 1 1 d . . . . .
O4 O 0.2617(5) 0.3179(3) 0.7941(3) 0.0848(16) Uani 1 1 d . . . . .
S2 S 0.18575(11) 0.70516(7) 0.36208(7) 0.0360(3) Uani 1 1 d . . . . .
O5 O 0.0479(4) 0.7127(3) 0.3259(3) 0.0915(18) Uani 1 1 d . . . . .
O6 O 0.2132(4) 0.6455(2) 0.4198(3) 0.0675(13) Uani 1 1 d . . . . .
O7 O 0.2446(4) 0.6945(3) 0.2989(3) 0.0835(16) Uani 1 1 d . . . . .
O8 O 0.2315(6) 0.7723(3) 0.4046(4) 0.115(2) Uani 1 1 d . . . . .
O9 O 0.4811(5) 0.4217(4) 0.9894(6) 0.118(3) Uani 1 1 d D . . . .
O10 O 0.4660(5) 0.6901(4) 0.8748(4) 0.126(3) Uani 1 1 d . . . . .
O11 O 0.1952(4) 0.3162(2) 0.6207(3) 0.0538(10) Uani 1 1 d D . . . .
O12 O 0.3751(4) 0.2952(2) 0.5389(3) 0.0662(12) Uani 1 1 d . . . . .
O13 O 0.1767(4) 0.6849(2) 0.1268(3) 0.0541(10) Uani 1 1 d D . . . .
O14 O 0.3852(5) 0.6938(3) 0.0671(4) 0.1013(18) Uani 1 1 d . . . . .
H20 H 0.486(8) 0.4513(11) 1.028(2) 0.17(6) Uiso 1 1 d D . . . .
H21 H 0.404(3) 0.417(5) 0.963(5) 0.12(3) Uiso 1 1 d D . . . .
H22 H 0.226(6) 0.317(4) 0.6728(12) 0.09(3) Uiso 1 1 d D . . . .
H23 H 0.262(4) 0.315(4) 0.608(4) 0.10(3) Uiso 1 1 d D . . . .
H24 H 0.247(3) 0.679(3) 0.120(3) 0.050(18) Uiso 1 1 d D . . . .
H25 H 0.193(5) 0.681(3) 0.1785(14) 0.057(19) Uiso 1 1 d D . . . .
O15 O 0.4771(11) 0.2450(6) 0.2756(8) 0.100(4) Uani 0.5 1 d . . P . .


_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 N1 2.030(3) . ?
Pt1 N1 2.030(3) 3_566 ?
Pt1 N2 2.051(3) 3_566 ?
Pt1 N2 2.051(3) . ?
Pt1 Br1 2.4668(4) 3_566 ?
Pt1 Br1 2.4668(4) . ?
Pt2 N3 2.024(5) 3_666 ?
Pt2 N3 2.024(5) . ?
Pt2 N4 2.024(5) . ?
Pt2 N4 2.024(5) 3_666 ?
Pt3 N5 2.029(3) . ?
Pt3 N5 2.029(3) 3_565 ?
Pt3 N6 2.053(3) 3_565 ?
Pt3 N6 2.053(3) . ?
Pt3 Br2 2.4531(5) 3_565 ?
Pt3 Br2 2.4531(5) . ?
N1 C5 1.352(5) . ?
N1 C1 1.354(5) . ?
C1 C2 1.377(6) . ?
C2 C3 1.375(7) . ?
C3 C4 1.354(7) . ?
C4 C5 1.387(6) . ?
C5 C6 1.495(6) . ?
C6 N2 1.483(5) . ?
N3 C11 1.314(8) . ?
N3 C7 1.349(7) . ?
C7 C8 1.385(10) . ?
C8 C9 1.367(12) . ?
C9 C10 1.324(12) . ?
C10 C11 1.412(9) . ?
C11 C12 1.462(9) . ?
C12 N4 1.515(8) . ?
N5 C17 1.348(5) . ?
N5 C13 1.359(5) . ?
C13 C14 1.372(6) . ?
C14 C15 1.374(6) . ?
C15 C16 1.374(6) . ?
C16 C17 1.380(6) . ?
C17 C18 1.491(6) . ?
C18 N6 1.489(5) . ?
S1 O3 1.405(5) . ?
S1 O4 1.426(4) . ?
S1 O2 1.440(4) . ?
S1 O1 1.534(5) . ?
S2 O6 1.435(4) . ?
S2 O7 1.438(4) . ?
S2 O8 1.438(6) . ?
S2 O5 1.471(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pt1 N1 180.0 . 3_566 ?
N1 Pt1 N2 98.54(13) . 3_566 ?
N1 Pt1 N2 81.46(13) 3_566 3_566 ?
N1 Pt1 N2 81.45(13) . . ?
N1 Pt1 N2 98.54(13) 3_566 . ?
N2 Pt1 N2 180.00(19) 3_566 . ?
N1 Pt1 Br1 91.85(10) . 3_566 ?
N1 Pt1 Br1 88.15(10) 3_566 3_566 ?
N2 Pt1 Br1 90.99(10) 3_566 3_566 ?
N2 Pt1 Br1 89.01(10) . 3_566 ?
N1 Pt1 Br1 88.15(10) . . ?
N1 Pt1 Br1 91.85(10) 3_566 . ?
N2 Pt1 Br1 89.01(10) 3_566 . ?
N2 Pt1 Br1 90.99(10) . . ?
Br1 Pt1 Br1 180.0 3_566 . ?
N3 Pt2 N3 180.0 3_666 . ?
N3 Pt2 N4 97.7(2) 3_666 . ?
N3 Pt2 N4 82.3(2) . . ?
N3 Pt2 N4 82.3(2) 3_666 3_666 ?
N3 Pt2 N4 97.7(2) . 3_666 ?
N4 Pt2 N4 180.0 . 3_666 ?
N5 Pt3 N5 180.0 . 3_565 ?
N5 Pt3 N6 98.77(13) . 3_565 ?
N5 Pt3 N6 81.23(13) 3_565 3_565 ?
N5 Pt3 N6 81.23(13) . . ?
N5 Pt3 N6 98.77(13) 3_565 . ?
N6 Pt3 N6 180.0 3_565 . ?
N5 Pt3 Br2 90.84(10) . 3_565 ?
N5 Pt3 Br2 89.16(10) 3_565 3_565 ?
N6 Pt3 Br2 90.67(11) 3_565 3_565 ?
N6 Pt3 Br2 89.33(11) . 3_565 ?
N5 Pt3 Br2 89.16(10) . . ?
N5 Pt3 Br2 90.84(10) 3_565 . ?
N6 Pt3 Br2 89.33(11) 3_565 . ?
N6 Pt3 Br2 90.67(11) . . ?
Br2 Pt3 Br2 180.0 3_565 . ?
C5 N1 C1 120.2(3) . . ?
C5 N1 Pt1 115.4(3) . . ?
C1 N1 Pt1 124.4(3) . . ?
N1 C1 C2 120.8(4) . . ?
C3 C2 C1 119.0(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
N1 C5 C4 119.8(4) . . ?
N1 C5 C6 116.3(3) . . ?
C4 C5 C6 123.8(4) . . ?
N2 C6 C5 110.9(3) . . ?
C6 N2 Pt1 110.9(3) . . ?
C11 N3 C7 121.6(6) . . ?
C11 N3 Pt2 115.3(4) . . ?
C7 N3 Pt2 123.0(5) . . ?
N3 C7 C8 118.1(8) . . ?
C9 C8 C7 120.6(8) . . ?
C10 C9 C8 120.4(9) . . ?
C9 C10 C11 118.5(10) . . ?
N3 C11 C10 120.7(7) . . ?
N3 C11 C12 119.0(7) . . ?
C10 C11 C12 120.2(8) . . ?
C11 C12 N4 111.0(6) . . ?
C12 N4 Pt2 111.7(4) . . ?
C17 N5 C13 120.3(3) . . ?
C17 N5 Pt3 115.7(3) . . ?
C13 N5 Pt3 124.0(3) . . ?
N5 C13 C14 120.7(4) . . ?
C13 C14 C15 119.3(4) . . ?
C14 C15 C16 119.7(4) . . ?
C15 C16 C17 119.8(4) . . ?
N5 C17 C16 120.1(4) . . ?
N5 C17 C18 116.4(3) . . ?
C16 C17 C18 123.4(4) . . ?
N6 C18 C17 110.6(4) . . ?
C18 N6 Pt3 110.9(3) . . ?
O3 S1 O4 112.3(4) . . ?
O3 S1 O2 112.3(3) . . ?
O4 S1 O2 113.2(3) . . ?
O3 S1 O1 108.4(4) . . ?
O4 S1 O1 107.2(3) . . ?
O2 S1 O1 102.7(3) . . ?
O6 S2 O7 110.6(3) . . ?
O6 S2 O8 110.7(4) . . ?
O7 S2 O8 108.3(4) . . ?
O6 S2 O5 108.7(3) . . ?
O7 S2 O5 112.0(3) . . ?
O8 S2 O5 106.4(4) . . ?

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
C5 N1 C1 C2 -0.1(7) . . . . ?
Pt1 N1 C1 C2 178.4(4) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
Pt1 N1 C5 C4 -178.7(3) . . . . ?
C1 N1 C5 C6 -178.0(4) . . . . ?
Pt1 N1 C5 C6 3.4(5) . . . . ?
C3 C4 C5 N1 -0.3(7) . . . . ?
C3 C4 C5 C6 177.4(5) . . . . ?
N1 C5 C6 N2 -18.6(6) . . . . ?
C4 C5 C6 N2 163.6(4) . . . . ?
C5 C6 N2 Pt1 24.4(5) . . . . ?
C11 N3 C7 C8 1.0(9) . . . . ?
Pt2 N3 C7 C8 176.9(5) . . . . ?
N3 C7 C8 C9 -0.6(12) . . . . ?
C7 C8 C9 C10 1.0(15) . . . . ?
C8 C9 C10 C11 -1.6(14) . . . . ?
C7 N3 C11 C10 -1.7(10) . . . . ?
Pt2 N3 C11 C10 -177.9(5) . . . . ?
C7 N3 C11 C12 -179.0(6) . . . . ?
Pt2 N3 C11 C12 4.8(8) . . . . ?
C9 C10 C11 N3 2.0(12) . . . . ?
C9 C10 C11 C12 179.3(8) . . . . ?
N3 C11 C12 N4 -8.5(9) . . . . ?
C10 C11 C12 N4 174.2(6) . . . . ?
C11 C12 N4 Pt2 7.9(7) . . . . ?
C17 N5 C13 C14 -0.5(7) . . . . ?
Pt3 N5 C13 C14 -178.6(3) . . . . ?
N5 C13 C14 C15 0.2(7) . . . . ?
C13 C14 C15 C16 0.9(8) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C13 N5 C17 C16 -0.2(7) . . . . ?
Pt3 N5 C17 C16 178.0(4) . . . . ?
C13 N5 C17 C18 177.5(4) . . . . ?
Pt3 N5 C17 C18 -4.3(5) . . . . ?
C15 C16 C17 N5 1.3(7) . . . . ?
C15 C16 C17 C18 -176.2(5) . . . . ?
N5 C17 C18 N6 19.5(6) . . . . ?
C16 C17 C18 N6 -162.9(4) . . . . ?
C17 C18 N6 Pt3 -24.9(5) . . . . ?

_refine_diff_density_max         2.584
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.165


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
