# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1P
_database_code_depnum_ccdc_archive 'CCDC 1584034'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H10 N4 O6 P2 Pt'
_chemical_formula_moiety         'C12 H10 N4 O6 P2 Pt'
_chemical_formula_weight         563.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   8.80293(11)
_cell_length_b                   10.78288(15)
_cell_length_c                   17.1646(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.4375(12)
_cell_angle_gamma                90.0000
_cell_volume                     1619.01(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5841
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.19
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       Chip
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          0.15
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064.00
_exptl_absorpt_coefficient_mu    8.869
_exptl_absorpt_correction_T_min  0.01671
_exptl_absorpt_correction_T_max  0.03478
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_reflns_number            5757
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             1650
_reflns_number_gt                1634
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0161
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0417
_refine_ls_wR_factor_gt          0.0416
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         1650
_refine_ls_number_parameters     116
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0270P)²+1.0367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.2500 1.06097(2) 0.5000 0.02662(7) Uani 1 2 d S T P . .
P1 P 0.01501(9) 0.56514(5) 0.68156(4) 0.02693(16) Uani 1 1 d . . . . .
O1 O -0.1194(2) 0.60972(19) 0.72453(12) 0.0343(4) Uani 1 1 d . . . . .
H1A H -0.1975 0.5675 0.7098 0.041 Uiso 1 1 calc R U . . .
O2 O -0.0466(2) 0.4741(2) 0.61539(13) 0.0360(4) Uani 1 1 d . . . . .
H2A H 0.0150 0.4149 0.6136 0.043 Uiso 1 1 calc R U . . .
O3 O 0.1466(2) 0.5163(2) 0.73512(11) 0.0344(4) Uani 1 1 d . . . . .
N1 N 0.1676(3) 0.9153(2) 0.55934(14) 0.0266(4) Uani 1 1 d . . . . .
N2 N 0.1024(3) 1.2714(2) 0.58915(17) 0.0455(6) Uani 1 1 d . . . . .
C1 C 0.0828(4) 0.9248(2) 0.61975(18) 0.0310(6) Uani 1 1 d . . . . .
H1 H 0.0566 1.0049 0.6372 0.037 Uiso 1 1 calc R U . . .
C2 C 0.0327(3) 0.8207(3) 0.65730(15) 0.0312(5) Uani 1 1 d . . . . .
H2 H -0.0275 0.8296 0.6995 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0716(3) 0.7038(2) 0.63247(15) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.1585(3) 0.6939(2) 0.56941(16) 0.0276(5) Uani 1 1 d . . . . .
H3 H 0.1854 0.6146 0.5511 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2050(3) 0.8003(2) 0.53376(15) 0.0262(5) Uani 1 1 d . . . . .
C6 C 0.1603(3) 1.1932(3) 0.55760(18) 0.0343(6) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       Unknown
_computing_cell_refinement       Unknown
_computing_data_reduction        Unknown
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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
Pt1 C6 1.951(3) . ?
Pt1 C6 1.951(3) 2_556 ?
Pt1 N1 2.049(2) . ?
Pt1 N1 2.049(2) 2_556 ?
P1 O3 1.492(2) . ?
P1 O1 1.5398(18) . ?
P1 O2 1.553(2) . ?
P1 C3 1.814(3) . ?
O1 H1A 0.8400 . ?
O2 H2A 0.8400 . ?
N1 C1 1.347(4) . ?
N1 C5 1.368(3) . ?
N2 C6 1.152(4) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(3) . ?
C4 C5 1.384(4) . ?
C4 H3 0.9500 . ?
C5 C5 1.475(5) 2_556 ?

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
C6 Pt1 C6 86.16(18) . 2_556 ?
C6 Pt1 N1 97.01(12) . . ?
C6 Pt1 N1 176.35(10) 2_556 . ?
C6 Pt1 N1 176.35(10) . 2_556 ?
C6 Pt1 N1 97.01(12) 2_556 2_556 ?
N1 Pt1 N1 79.89(13) . 2_556 ?
O3 P1 O1 113.61(12) . . ?
O3 P1 O2 114.26(12) . . ?
O1 P1 O2 108.89(12) . . ?
O3 P1 C3 110.02(12) . . ?
O1 P1 C3 103.36(11) . . ?
O2 P1 C3 105.87(12) . . ?
P1 O1 H1A 109.5 . . ?
P1 O2 H2A 109.5 . . ?
C1 N1 C5 119.4(2) . . ?
C1 N1 Pt1 125.57(19) . . ?
C5 N1 Pt1 115.07(17) . . ?
N1 C1 C2 121.8(2) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.9(2) . . ?
C2 C3 P1 121.12(19) . . ?
C4 C3 P1 119.96(19) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H3 120.2 . . ?
C3 C4 H3 120.2 . . ?
N1 C5 C4 121.0(2) . . ?
N1 C5 C5 114.97(14) . 2_556 ?
C4 C5 C5 123.98(14) . 2_556 ?
N2 C6 Pt1 177.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.3(5) . . . . ?
Pt1 N1 C1 C2 -179.3(2) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C1 C2 C3 P1 177.8(2) . . . . ?
O3 P1 C3 C2 -101.2(2) . . . . ?
O1 P1 C3 C2 20.4(3) . . . . ?
O2 P1 C3 C2 134.9(2) . . . . ?
O3 P1 C3 C4 77.6(2) . . . . ?
O1 P1 C3 C4 -160.8(2) . . . . ?
O2 P1 C3 C4 -46.4(2) . . . . ?
C2 C3 C4 C5 0.7(4) . . . . ?
P1 C3 C4 C5 -178.1(2) . . . . ?
C1 N1 C5 C4 -0.6(4) . . . . ?
Pt1 N1 C5 C4 179.1(2) . . . . ?
C1 N1 C5 C5 178.7(3) . . . 2_556 ?
Pt1 N1 C5 C5 -1.6(4) . . . 2_556 ?
C3 C4 C5 N1 0.1(4) . . . . ?
C3 C4 C5 C5 -179.1(3) . . . 2_556 ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A O3 . . 6_565 2.491(3) 0.840 1.738 148.1 no
O2 H2A N2 . . 1_545 2.613(4) 0.840 1.798 163.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O and EtOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1P5H2O-200K
_database_code_depnum_ccdc_archive 'CCDC 1584164'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1P5H2O-200K         
;
PROBLEM: Short Inter D...A Contact O8       ..O9        .       2.50 Ang.
RESPONSE: This is strong hydrogen bond between these two water molecules which might be protonated.
;
_vrf_PLAT972_1P5H2O-200K         
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Pt1            -3.62 eA-3
RESPONSE: This might be due to the highly anisotropic shape (i.e. needle-like) of the crystal.
;
_vrf_PLAT043_1P5H2O-200K         
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.09 Check
RESPONSE: This is due to the missing H atoms of the five crystal water molecules.
;
_vrf_PLAT306_1P5H2O-200K         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check
RESPONSE: This is crystal water molecule.
;
_vrf_PLAT306_1P5H2O-200K_2       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O8 Check
RESPONSE: This is crystal water molecule.
;
_vrf_PLAT306_1P5H2O-200K_3       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O9 Check
RESPONSE: This is crystal water molecule.
;
_vrf_PLAT306_1P5H2O-200K_4       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check
RESPONSE: This is crystal water molecule.
;
_vrf_PLAT306_1P5H2O-200K_5       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O11 Check
RESPONSE: This is crystal water molecule.
;
# Added during the CSD deposition process: Wednesday 20 December 2017 01:11 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H20 N4 O11 P2 Pt'
_chemical_formula_moiety         'C12 H20 N4 O11 P2 Pt'
_chemical_formula_weight         653.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.7177(17)
_cell_length_b                   11.773(3)
_cell_length_c                   13.485(4)
_cell_angle_alpha                76.903(11)
_cell_angle_beta                 81.117(14)
_cell_angle_gamma                78.114(12)
_cell_volume                     1010.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1558
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.71
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            15735
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_theta_max         27.721
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5160
_reflns_number_gt                4920
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.0920
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5160
_refine_ls_number_parameters     275
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0705P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.22
_refine_diff_density_min         -3.67
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.24673(2) 0.99957(2) 1.01196(2) 0.02002(8) Uani 1 1 d . . . . .
P1 P 0.3933(3) 1.21748(13) 0.51369(11) 0.0367(3) Uani 1 1 d . . . . .
P2 P 0.4148(2) 0.54847(11) 0.77095(11) 0.0289(3) Uani 1 1 d . . . . .
O1 O 0.4360(11) 1.3438(4) 0.5003(4) 0.0579(15) Uani 1 1 d . . . . .
H1A H 0.4436 1.3577 0.5578 0.069 Uiso 1 1 calc R U . . .
O2 O 0.5819(8) 1.1339(4) 0.4733(4) 0.0441(10) Uani 1 1 d . . . . .
H2A H 0.6886 1.1485 0.4894 0.053 Uiso 1 1 calc R U . . .
O3 O 0.2133(9) 1.2115(6) 0.4640(4) 0.0630(15) Uani 1 1 d . . . . .
O4 O 0.2841(7) 0.4593(3) 0.8379(4) 0.0381(10) Uani 1 1 d . . . . .
H4A H 0.1608 0.4925 0.8440 0.046 Uiso 1 1 calc R U . . .
O5 O 0.3390(8) 0.5973(4) 0.6667(4) 0.0426(10) Uani 1 1 d . . . . .
H5 H 0.4379 0.6134 0.6230 0.051 Uiso 1 1 calc R U . . .
O6 O 0.6375(7) 0.4941(4) 0.7679(5) 0.0476(12) Uani 1 1 d . . . . .
O7 O -0.0904(7) 0.5368(4) 0.8740(4) 0.0463(11) Uani 1 1 d . . . . .
O8 O 0.0654(13) 0.5915(7) 0.5540(7) 0.095(2) Uani 1 1 d . . . . .
O9 O 0.8205(14) 1.3680(6) 0.6342(7) 0.105(3) Uani 1 1 d . . . . .
O10 O -0.1050(10) 1.1021(7) 0.5590(6) 0.085(2) Uani 1 1 d . . . . .
O11 O 0.092(3) 1.1104(19) 0.340(2) 0.354(16) Uani 1 1 d . . . . .
N1 N 0.2847(7) 1.0799(4) 0.8596(3) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.1686(8) 1.2319(4) 1.0952(4) 0.0391(11) Uani 1 1 d . . . . .
N3 N 0.3029(7) 0.8535(4) 0.9460(3) 0.0203(8) Uani 1 1 d . . . . .
N4 N 0.1908(9) 0.8572(6) 1.2340(5) 0.0498(14) Uani 1 1 d . . . . .
C1 C 0.2720(8) 1.1962(4) 0.8231(4) 0.0256(10) Uani 1 1 d . . . . .
H1 H 0.2425 1.2486 0.8697 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3006(9) 1.2423(4) 0.7194(4) 0.0289(10) Uani 1 1 d . . . . .
H2 H 0.2882 1.3255 0.6952 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3479(8) 1.1660(4) 0.6505(4) 0.0250(9) Uani 1 1 d . . . . .
C4 C 0.3591(8) 1.0450(4) 0.6891(4) 0.0253(9) Uani 1 1 d . . . . .
H4 H 0.3891 0.9910 0.6438 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3264(7) 1.0041(4) 0.7934(4) 0.0203(8) Uani 1 1 d . . . . .
C6 C 0.1963(9) 1.1454(5) 1.0655(4) 0.0252(10) Uani 1 1 d . . . . .
C7 C 0.3339(7) 0.8772(4) 0.8415(4) 0.0201(8) Uani 1 1 d . . . . .
C8 C 0.3678(8) 0.7883(4) 0.7863(4) 0.0244(9) Uani 1 1 d . . . . .
H8 H 0.3885 0.8067 0.7136 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3713(8) 0.6702(4) 0.8386(4) 0.0241(9) Uani 1 1 d . . . . .
C10 C 0.3413(8) 0.6483(4) 0.9454(4) 0.0283(10) Uani 1 1 d . . . . .
H10 H 0.3422 0.5695 0.9828 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3101(8) 0.7404(4) 0.9972(4) 0.0249(9) Uani 1 1 d . . . . .
H11 H 0.2934 0.7238 1.0700 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2125(9) 0.9117(5) 1.1541(4) 0.0278(11) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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
Pt1 C6 1.957(6) . ?
Pt1 C12 1.965(6) . ?
Pt1 N3 2.052(4) . ?
Pt1 N1 2.058(4) . ?
P1 O3 1.491(6) . ?
P1 O1 1.538(5) . ?
P1 O2 1.544(5) . ?
P1 C3 1.806(5) . ?
P2 O6 1.499(5) . ?
P2 O5 1.516(5) . ?
P2 O4 1.547(4) . ?
P2 C9 1.820(5) . ?
O1 H1A 0.8400 . ?
O2 H2A 0.8400 . ?
O4 H4A 0.8400 . ?
O5 H5 0.8400 . ?
N1 C1 1.336(6) . ?
N1 C5 1.362(6) . ?
N2 C6 1.147(7) . ?
N3 C11 1.349(6) . ?
N3 C7 1.364(6) . ?
N4 C12 1.127(8) . ?
C1 C2 1.378(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(6) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.482(6) . ?
C7 C8 1.380(6) . ?
C8 C9 1.406(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(7) . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Pt1 C12 88.1(2) . . ?
C6 Pt1 N3 176.08(17) . . ?
C12 Pt1 N3 95.8(2) . . ?
C6 Pt1 N1 96.1(2) . . ?
C12 Pt1 N1 175.77(16) . . ?
N3 Pt1 N1 79.97(17) . . ?
O3 P1 O1 113.8(4) . . ?
O3 P1 O2 108.8(3) . . ?
O1 P1 O2 111.6(3) . . ?
O3 P1 C3 110.0(3) . . ?
O1 P1 C3 104.9(3) . . ?
O2 P1 C3 107.6(3) . . ?
O6 P2 O5 114.7(3) . . ?
O6 P2 O4 110.0(3) . . ?
O5 P2 O4 111.2(3) . . ?
O6 P2 C9 108.1(3) . . ?
O5 P2 C9 107.7(2) . . ?
O4 P2 C9 104.6(2) . . ?
P1 O1 H1A 109.5 . . ?
P1 O2 H2A 109.5 . . ?
P2 O4 H4A 109.5 . . ?
P2 O5 H5 109.5 . . ?
C1 N1 C5 119.6(4) . . ?
C1 N1 Pt1 125.8(4) . . ?
C5 N1 Pt1 114.7(3) . . ?
C11 N3 C7 119.6(4) . . ?
C11 N3 Pt1 125.4(3) . . ?
C7 N3 Pt1 115.0(3) . . ?
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.4(5) . . ?
C4 C3 P1 118.8(4) . . ?
C2 C3 P1 122.8(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.2(4) . . ?
N1 C5 C7 115.3(4) . . ?
C4 C5 C7 123.5(4) . . ?
N2 C6 Pt1 178.8(5) . . ?
N3 C7 C8 121.6(4) . . ?
N3 C7 C5 115.0(4) . . ?
C8 C7 C5 123.4(4) . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 117.8(4) . . ?
C10 C9 P2 120.3(3) . . ?
C8 C9 P2 121.9(4) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N3 C11 C10 121.0(5) . . ?
N3 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N4 C12 Pt1 176.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.2(8) . . . . ?
Pt1 N1 C1 C2 179.7(4) . . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C1 C2 C3 P1 -178.7(4) . . . . ?
O3 P1 C3 C4 74.4(5) . . . . ?
O1 P1 C3 C4 -162.9(5) . . . . ?
O2 P1 C3 C4 -43.9(5) . . . . ?
O3 P1 C3 C2 -105.2(5) . . . . ?
O1 P1 C3 C2 17.6(6) . . . . ?
O2 P1 C3 C2 136.5(5) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
P1 C3 C4 C5 179.5(4) . . . . ?
C1 N1 C5 C4 1.0(7) . . . . ?
Pt1 N1 C5 C4 -178.9(4) . . . . ?
C1 N1 C5 C7 -179.1(4) . . . . ?
Pt1 N1 C5 C7 1.0(5) . . . . ?
C3 C4 C5 N1 -0.5(8) . . . . ?
C3 C4 C5 C7 179.6(5) . . . . ?
C11 N3 C7 C8 1.6(7) . . . . ?
Pt1 N3 C7 C8 -178.2(4) . . . . ?
C11 N3 C7 C5 -178.9(4) . . . . ?
Pt1 N3 C7 C5 1.3(5) . . . . ?
N1 C5 C7 N3 -1.5(6) . . . . ?
C4 C5 C7 N3 178.3(5) . . . . ?
N1 C5 C7 C8 177.9(4) . . . . ?
C4 C5 C7 C8 -2.2(8) . . . . ?
N3 C7 C8 C9 -0.3(7) . . . . ?
C5 C7 C8 C9 -179.7(4) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C7 C8 C9 P2 179.9(4) . . . . ?
O6 P2 C9 C10 -83.2(5) . . . . ?
O5 P2 C9 C10 152.4(4) . . . . ?
O4 P2 C9 C10 34.0(5) . . . . ?
O6 P2 C9 C8 96.5(5) . . . . ?
O5 P2 C9 C8 -27.9(5) . . . . ?
O4 P2 C9 C8 -146.3(4) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
P2 C9 C10 C11 179.4(4) . . . . ?
C7 N3 C11 C10 -2.3(8) . . . . ?
Pt1 N3 C11 C10 177.5(4) . . . . ?
C9 C10 C11 N3 1.7(8) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2A O10 . . 1_655 2.476(10) 0.840 1.721 148.4 no
O4 H4A O7 . . . 2.505(6) 0.840 1.675 169.2 no
O5 H5 O1 . . 2_676 2.551(7) 0.840 1.759 156.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O and acetone'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1P5H2O_83K
_database_code_depnum_ccdc_archive 'CCDC 1812551'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2017-12-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1P5H2O_83K          
;
PROBLEM: Short Inter D...A Contact O8       ..O9        .       2.50 Ang.
RESPONSE: This is strong hydrogen bond between two water molecules which might be protonated.
;
_vrf_PLAT043_1P5H2O_83K          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      10.09 Check
RESPONSE: This is due to the missing H atoms of the five crystal water molecules.
;
_vrf_PLAT306_1P5H2O_83K          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O7 Check
RESPONSE: This is one of the crystal water molecules.
;
_vrf_PLAT306_1P5H2O_83K_2        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O8 Check
RESPONSE: This is one of the crystal water molecules.
;
_vrf_PLAT306_1P5H2O_83K_3        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O9 Check
RESPONSE: This is one of the crystal water molecules.
;
_vrf_PLAT306_1P5H2O_83K_4        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O10 Check
RESPONSE: This is one of the crystal water molecules.
;
_vrf_PLAT306_1P5H2O_83K_5        
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O11 Check
RESPONSE: This is one of the crystal water molecules.
;
# Added during the CSD deposition process: Wednesday 20 December 2017 04:10 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C12 H20 N4 O11 P2 Pt'
_chemical_formula_moiety         'C12 H20 N4 O11 P2 Pt'
_chemical_formula_weight         653.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.6588(14)
_cell_length_b                   11.753(2)
_cell_length_c                   13.471(3)
_cell_angle_alpha                77.029(9)
_cell_angle_beta                 81.160(11)
_cell_angle_gamma                78.250(10)
_cell_volume                     999.4(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1720
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      30.71
_cell_measurement_temperature    83
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.451
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      83
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            16901
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_theta_max         28.580
_diffrn_reflns_theta_min         1.513
_diffrn_reflns_theta_full        24.415
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5542
_reflns_number_gt                5263
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0806
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5542
_refine_ls_number_parameters     275
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0586P)²+1.4648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.81
_refine_diff_density_min         -3.20
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.25333(2) 0.00019(2) -0.01196(2) 0.01122(7) Uani 1 1 d . . . . .
P1 P 0.1046(3) -0.21808(13) 0.48634(10) 0.0264(3) Uani 1 1 d . . . . .
P2 P 0.0838(2) 0.45241(11) 0.22945(10) 0.0191(2) Uani 1 1 d . . . . .
O1 O 0.0577(10) -0.3433(4) 0.4983(4) 0.0430(13) Uani 1 1 d . . . . .
H1A H 0.1020 -0.3685 0.4440 0.052 Uiso 1 1 calc R U . . .
O2 O -0.0843(8) -0.1339(4) 0.5262(3) 0.0325(9) Uani 1 1 d . . . . .
H2A H -0.1913 -0.1456 0.5070 0.039 Uiso 1 1 calc R U . . .
O3 O 0.2871(9) -0.2137(6) 0.5364(4) 0.0515(14) Uani 1 1 d . . . . .
O4 O 0.2140(7) 0.5424(3) 0.1615(3) 0.0244(8) Uani 1 1 d . . . . .
H4A H 0.3360 0.5078 0.1496 0.029 Uiso 1 1 calc R U . . .
O5 O 0.1633(8) 0.4038(4) 0.3334(3) 0.0318(9) Uani 1 1 d . . . . .
H5 H 0.0634 0.3926 0.3786 0.038 Uiso 1 1 calc R U . . .
O6 O -0.1412(7) 0.5056(4) 0.2351(4) 0.0328(10) Uani 1 1 d . . . . .
O7 O 0.5907(6) 0.4654(3) 0.1240(3) 0.0279(8) Uani 1 1 d . . . . .
O8 O 0.4408(13) 0.4099(8) 0.4448(6) 0.080(2) Uani 1 1 d . . . . .
O9 O 0.3275(15) 0.3646(6) 0.6331(6) 0.087(3) Uani 1 1 d . . . . .
O10 O 0.6031(10) -0.1043(6) 0.4411(5) 0.0609(16) Uani 1 1 d . . . . .
O11 O 0.585(3) 0.1100(15) 0.3342(17) 0.220(9) Uani 1 1 d . . . . .
N1 N 0.2165(6) -0.0799(3) 0.1402(3) 0.0107(7) Uani 1 1 d . . . . .
N2 N 0.3341(7) -0.2328(4) -0.0961(4) 0.0234(9) Uani 1 1 d . . . . .
N3 N 0.1950(6) 0.1472(4) 0.0538(3) 0.0118(7) Uani 1 1 d . . . . .
N4 N 0.3083(8) 0.1426(5) -0.2354(4) 0.0344(12) Uani 1 1 d . . . . .
C1 C 0.2290(7) -0.1964(4) 0.1766(4) 0.0152(8) Uani 1 1 d . . . . .
H1 H 0.2589 -0.2488 0.1298 0.018 Uiso 1 1 calc R U . . .
C2 C 0.1998(8) -0.2428(4) 0.2807(4) 0.0178(9) Uani 1 1 d . . . . .
H2 H 0.2119 -0.3261 0.3048 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1525(8) -0.1666(4) 0.3496(4) 0.0163(8) Uani 1 1 d . . . . .
C4 C 0.1392(8) -0.0450(4) 0.3112(3) 0.0162(8) Uani 1 1 d . . . . .
H4 H 0.1063 0.0090 0.3567 0.019 Uiso 1 1 calc R U . . .
C5 C 0.1741(7) -0.0036(4) 0.2065(3) 0.0115(7) Uani 1 1 d . . . . .
C6 C 0.3051(8) -0.1460(5) -0.0656(4) 0.0158(8) Uani 1 1 d . . . . .
C7 C 0.1654(7) 0.1230(4) 0.1583(3) 0.0120(7) Uani 1 1 d . . . . .
C8 C 0.1319(7) 0.2128(4) 0.2138(3) 0.0142(8) Uani 1 1 d . . . . .
H8 H 0.1120 0.1944 0.2866 0.017 Uiso 1 1 calc R U . . .
C9 C 0.1278(7) 0.3302(4) 0.1620(4) 0.0154(8) Uani 1 1 d . . . . .
C10 C 0.1578(7) 0.3520(4) 0.0548(4) 0.0176(9) Uani 1 1 d . . . . .
H10 H 0.1569 0.4309 0.0172 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1887(7) 0.2600(4) 0.0034(4) 0.0155(8) Uani 1 1 d . . . . .
H11 H 0.2059 0.2767 -0.0695 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2869(8) 0.0881(5) -0.1536(4) 0.0177(9) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# 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
Pt1 C6 1.958(5) . ?
Pt1 C12 1.959(5) . ?
Pt1 N1 2.055(4) . ?
Pt1 N3 2.056(4) . ?
P1 O3 1.493(5) . ?
P1 O1 1.534(5) . ?
P1 O2 1.540(5) . ?
P1 C3 1.805(5) . ?
P2 O6 1.499(4) . ?
P2 O5 1.520(4) . ?
P2 O4 1.550(4) . ?
P2 C9 1.819(5) . ?
O1 H1A 0.8400 . ?
O2 H2A 0.8400 . ?
O4 H4A 0.8400 . ?
O5 H5 0.8400 . ?
N1 C1 1.337(6) . ?
N1 C5 1.363(5) . ?
N2 C6 1.153(7) . ?
N3 C11 1.342(6) . ?
N3 C7 1.364(6) . ?
N4 C12 1.148(7) . ?
C1 C2 1.385(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C7 1.477(6) . ?
C7 C8 1.389(6) . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(7) . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 Pt1 C12 88.2(2) . . ?
C6 Pt1 N1 96.17(18) . . ?
C12 Pt1 N1 175.59(16) . . ?
C6 Pt1 N3 176.27(16) . . ?
C12 Pt1 N3 95.49(19) . . ?
N1 Pt1 N3 80.12(15) . . ?
O3 P1 O1 114.2(4) . . ?
O3 P1 O2 109.3(3) . . ?
O1 P1 O2 111.3(3) . . ?
O3 P1 C3 109.8(3) . . ?
O1 P1 C3 104.5(2) . . ?
O2 P1 C3 107.5(2) . . ?
O6 P2 O5 114.1(3) . . ?
O6 P2 O4 110.4(2) . . ?
O5 P2 O4 111.2(2) . . ?
O6 P2 C9 108.6(2) . . ?
O5 P2 C9 107.5(2) . . ?
O4 P2 C9 104.5(2) . . ?
P1 O1 H1A 109.5 . . ?
P1 O2 H2A 109.5 . . ?
P2 O4 H4A 109.5 . . ?
P2 O5 H5 109.5 . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Pt1 125.6(3) . . ?
C5 N1 Pt1 114.6(3) . . ?
C11 N3 C7 119.5(4) . . ?
C11 N3 Pt1 126.0(3) . . ?
C7 N3 Pt1 114.5(3) . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 P1 122.8(3) . . ?
C4 C3 P1 118.7(4) . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C7 115.3(4) . . ?
C4 C5 C7 123.8(4) . . ?
N2 C6 Pt1 179.1(5) . . ?
N3 C7 C8 121.2(4) . . ?
N3 C7 C5 115.4(4) . . ?
C8 C7 C5 123.4(4) . . ?
C7 C8 C9 119.7(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 117.7(4) . . ?
C8 C9 P2 122.1(4) . . ?
C10 C9 P2 120.2(3) . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
N3 C11 C10 121.5(4) . . ?
N3 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
N4 C12 Pt1 177.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.1(7) . . . . ?
Pt1 N1 C1 C2 -179.3(4) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 P1 178.3(4) . . . . ?
O3 P1 C3 C2 104.7(5) . . . . ?
O1 P1 C3 C2 -18.2(5) . . . . ?
O2 P1 C3 C2 -136.6(4) . . . . ?
O3 P1 C3 C4 -76.1(5) . . . . ?
O1 P1 C3 C4 161.0(4) . . . . ?
O2 P1 C3 C4 42.6(5) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
P1 C3 C4 C5 -179.6(4) . . . . ?
C1 N1 C5 C4 -1.4(7) . . . . ?
Pt1 N1 C5 C4 178.0(3) . . . . ?
C1 N1 C5 C7 179.5(4) . . . . ?
Pt1 N1 C5 C7 -1.1(5) . . . . ?
C3 C4 C5 N1 1.6(7) . . . . ?
C3 C4 C5 C7 -179.5(4) . . . . ?
C11 N3 C7 C8 -1.0(7) . . . . ?
Pt1 N3 C7 C8 177.6(3) . . . . ?
C11 N3 C7 C5 179.6(4) . . . . ?
Pt1 N3 C7 C5 -1.7(5) . . . . ?
N1 C5 C7 N3 1.9(6) . . . . ?
C4 C5 C7 N3 -177.2(4) . . . . ?
N1 C5 C7 C8 -177.5(4) . . . . ?
C4 C5 C7 C8 3.5(7) . . . . ?
N3 C7 C8 C9 0.2(7) . . . . ?
C5 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C7 C8 C9 P2 179.8(3) . . . . ?
O6 P2 C9 C8 -95.4(4) . . . . ?
O5 P2 C9 C8 28.5(5) . . . . ?
O4 P2 C9 C8 146.8(4) . . . . ?
O6 P2 C9 C10 84.3(4) . . . . ?
O5 P2 C9 C10 -151.8(4) . . . . ?
O4 P2 C9 C10 -33.5(5) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
P2 C9 C10 C11 -179.2(4) . . . . ?
C7 N3 C11 C10 1.6(7) . . . . ?
Pt1 N3 C11 C10 -176.9(3) . . . . ?
C9 C10 C11 N3 -1.3(7) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O2 H2A O10 . . 1_455 2.455(9) 0.840 1.675 153.2 no
O4 H4A O7 . . . 2.501(6) 0.840 1.672 168.7 no
O5 H5 O1 . . 2_556 2.547(7) 0.840 1.756 156.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

_shelxl_version_number           2014-3



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water and acetone'
_exptl_crystal_preparation       Luminescent
