# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_3-5H2O
_database_code_depnum_ccdc_archive 'CCDC 1498641'
_audit_update_record             
;
2016-09-03 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_1_3-5H2O            
;
PROBLEM: Short Inter D...A Contact  O3     ..  O3      ..       1.29 Ang.
RESPONSE: These two O atoms are disordered water molecules.
;
_vrf_PLAT306_1_3-5H2O            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O5 Check
RESPONSE: These O atom is the hydrated water molecule.
;
_vrf_PLAT430_1_3-5H2O_2          
;
PROBLEM: Short Inter D...A Contact  O1     ..  O5      ..       2.70 Ang.
RESPONSE: This is possibly strong hydrogen bond between the carboxylate and water molecule.
;
# Added during the CSD deposition process: Saturday 03 September 2016 10:16 AM
# end Validation Reply Form


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

_chemical_formula_sum            'C16 H17 Cl N3 O5.5 Pt'
_chemical_formula_moiety         'C16 H17 Cl N3 O5.5 Pt'
_chemical_formula_weight         569.87
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/a 1'
_space_group_name_Hall           '-P 2yab'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
+X,+Y,+Z
1/2-X,1/2+Y,-Z
-X,-Y,-Z
1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   6.925(5)
_cell_length_b                   17.917(13)
_cell_length_c                   14.788(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.119(10)
_cell_angle_gamma                90.0000
_cell_volume                     1806(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3393
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      25.78
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1092.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      173
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            16104
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_theta_max         25.837
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_full        24.419
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             3789
_reflns_number_gt                2949
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1254
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3789
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0752P)²+0.0000P] 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         2.67
_refine_diff_density_min         -3.19
_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)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.77815(5) 0.26731(2) 0.37901(2) 0.02089(15) Uani 1 4 d . . .
Cl1 Cl 0.7687(4) 0.39045(13) 0.42521(18) 0.0327(6) Uani 1 4 d . . .
O1 O 0.8580(13) -0.0719(4) 0.1777(6) 0.051(2) Uani 1 4 d . . .
O2 O 0.6943(12) -0.1077(4) 0.2875(5) 0.0418(19) Uani 1 4 d . . .
O3 O 0.521(3) 0.4987(10) 0.0442(14) 0.075(8) Uani 0.5 4 d . . .
O4 O 0.8640(14) 0.5546(5) 0.0158(6) 0.053(2) Uani 1 4 d . . .
O5 O 0.5370(12) -0.3139(4) 0.1069(6) 0.0389(18) Uani 1 4 d . . .
O6 O 0.9432(11) -0.3267(4) 0.1437(5) 0.0348(17) Uani 1 4 d . . .
O7 O 0.343(4) -0.2646(17) 0.141(2) 0.063(9) Uani 0.35 4 d . . .
N1 N 0.7923(12) 0.2862(4) 0.2448(5) 0.0250(17) Uani 1 4 d . . .
N2 N 0.7814(11) 0.1639(4) 0.3395(6) 0.0236(16) Uani 1 4 d . . .
N3 N 0.7673(12) 0.2166(4) 0.5002(6) 0.0239(17) Uani 1 4 d . . .
C1 C 0.7954(14) 0.3512(5) 0.2023(7) 0.027(2) Uani 1 4 d . . .
C2 C 0.8080(16) 0.3553(6) 0.1083(7) 0.034(2) Uani 1 4 d . . .
C3 C 0.8225(16) 0.2919(7) 0.0605(7) 0.034(2) Uani 1 4 d . . .
C4 C 0.8205(15) 0.2215(6) 0.1042(7) 0.029(2) Uani 1 4 d . . .
C5 C 0.8041(14) 0.2212(5) 0.1959(7) 0.024(2) Uani 1 4 d . . .
C6 C 0.7960(14) 0.1518(5) 0.2505(6) 0.0221(19) Uani 1 4 d . . .
C7 C 0.7990(14) 0.0784(5) 0.2194(7) 0.028(2) Uani 1 4 d . . .
C8 C 0.7826(15) 0.0211(5) 0.2819(7) 0.026(2) Uani 1 4 d . . .
C9 C 0.7679(13) 0.0357(5) 0.3726(6) 0.024(2) Uani 1 4 d . . .
C10 C 0.7704(13) 0.1116(6) 0.4001(6) 0.025(2) Uani 1 4 d . . .
C11 C 0.7669(15) 0.1402(6) 0.4945(7) 0.028(2) Uani 1 4 d . . .
C12 C 0.7564(16) 0.0969(6) 0.5701(8) 0.035(2) Uani 1 4 d . . .
C13 C 0.7438(17) 0.1297(6) 0.6523(7) 0.036(3) Uani 1 4 d . . .
C14 C 0.7463(16) 0.2067(6) 0.6584(7) 0.034(2) Uani 1 4 d . . .
C15 C 0.7613(16) 0.2486(6) 0.5809(7) 0.028(2) Uani 1 4 d . . .
C16 C 0.7809(17) -0.0610(5) 0.2466(7) 0.032(2) Uani 1 4 d . . .
H1 H 0.78907 0.396 0.23593 0.0328 Uiso 1 4 calc R . .
H2 H 0.80621 0.40248 0.07878 0.0414 Uiso 1 4 calc R . .
H3 H 0.83416 0.2945 -0.00245 0.0409 Uiso 1 4 calc R . .
H4 H 0.82995 0.17631 0.07165 0.0344 Uiso 1 4 calc R . .
H5 H 0.81173 0.06771 0.15785 0.0336 Uiso 1 4 calc R . .
H6 H 0.75663 -0.00354 0.41452 0.0290 Uiso 1 4 calc R . .
H7 H 0.75787 0.04401 0.5652 0.0416 Uiso 1 4 calc R . .
H8 H 0.73353 0.10003 0.70448 0.0427 Uiso 1 4 calc R . .
H9 H 0.73795 0.23064 0.71487 0.0406 Uiso 1 4 calc R . .
H10 H 0.76746 0.30141 0.58567 0.0337 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.314(3) yes . .
Pt1 N1 2.033(8) yes . .
Pt1 N2 1.944(8) yes . .
Pt1 N3 2.023(8) yes . .
O1 C16 1.246(15) yes . .
O2 C16 1.245(13) yes . .
O3 O3 1.29(3) yes . 3_665
O5 O7 1.76(3) yes . .
O6 O7 1.78(3) yes . 4_545
N1 C1 1.326(13) yes . .
N1 C5 1.381(12) yes . .
N2 C6 1.356(13) yes . .
N2 C10 1.308(13) yes . .
N3 C11 1.371(13) yes . .
N3 C15 1.331(13) yes . .
C1 C2 1.409(15) yes . .
C2 C3 1.351(16) yes . .
C3 C4 1.419(15) yes . .
C4 C5 1.379(15) yes . .
C5 C6 1.489(13) yes . .
C6 C7 1.393(13) yes . .
C7 C8 1.400(14) yes . .
C8 C9 1.387(14) yes . .
C8 C16 1.560(13) yes . .
C9 C10 1.419(14) yes . .
C10 C11 1.491(14) yes . .
C11 C12 1.373(15) yes . .
C12 C13 1.367(16) yes . .
C13 C14 1.382(16) yes . .
C14 C15 1.388(15) yes . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C7 H5 0.950 no . .
C9 H6 0.950 no . .
C12 H7 0.950 no . .
C13 H8 0.950 no . .
C14 H9 0.950 no . .
C15 H10 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pt1 N1 98.0(2) yes . . .
Cl1 Pt1 N2 179.1(2) yes . . .
Cl1 Pt1 N3 99.2(2) yes . . .
N1 Pt1 N2 82.0(3) yes . . .
N1 Pt1 N3 162.9(3) yes . . .
N2 Pt1 N3 80.9(3) yes . . .
O5 O7 O6 98.7(14) yes . . 4_445
Pt1 N1 C1 128.1(7) yes . . .
Pt1 N1 C5 112.9(6) yes . . .
C1 N1 C5 119.0(9) yes . . .
Pt1 N2 C6 116.8(6) yes . . .
Pt1 N2 C10 118.2(7) yes . . .
C6 N2 C10 125.0(8) yes . . .
Pt1 N3 C11 113.2(7) yes . . .
Pt1 N3 C15 127.8(7) yes . . .
C11 N3 C15 119.0(9) yes . . .
N1 C1 C2 121.6(9) yes . . .
C1 C2 C3 119.6(10) yes . . .
C2 C3 C4 120.1(10) yes . . .
C3 C4 C5 117.4(9) yes . . .
N1 C5 C4 122.3(9) yes . . .
N1 C5 C6 114.1(9) yes . . .
C4 C5 C6 123.6(9) yes . . .
N2 C6 C5 114.2(8) yes . . .
N2 C6 C7 118.6(9) yes . . .
C5 C6 C7 127.2(9) yes . . .
C6 C7 C8 117.9(9) yes . . .
C7 C8 C9 121.8(9) yes . . .
C7 C8 C16 117.9(9) yes . . .
C9 C8 C16 120.2(8) yes . . .
C8 C9 C10 117.3(9) yes . . .
N2 C10 C9 119.3(9) yes . . .
N2 C10 C11 114.0(9) yes . . .
C9 C10 C11 126.7(9) yes . . .
N3 C11 C10 113.6(9) yes . . .
N3 C11 C12 120.9(9) yes . . .
C10 C11 C12 125.4(9) yes . . .
C11 C12 C13 120.1(10) yes . . .
C12 C13 C14 119.0(10) yes . . .
C13 C14 C15 119.2(10) yes . . .
N3 C15 C14 121.7(9) yes . . .
O1 C16 O2 127.2(9) yes . . .
O1 C16 C8 116.2(9) yes . . .
O2 C16 C8 116.5(10) yes . . .
N1 C1 H1 119.212 no . . .
C2 C1 H1 119.229 no . . .
C1 C2 H2 120.180 no . . .
C3 C2 H2 120.185 no . . .
C2 C3 H3 119.948 no . . .
C4 C3 H3 119.928 no . . .
C3 C4 H4 121.302 no . . .
C5 C4 H4 121.296 no . . .
C6 C7 H5 121.061 no . . .
C8 C7 H5 121.069 no . . .
C8 C9 H6 121.330 no . . .
C10 C9 H6 121.325 no . . .
C11 C12 H7 119.956 no . . .
C13 C12 H7 119.971 no . . .
C12 C13 H8 120.485 no . . .
C14 C13 H8 120.486 no . . .
C13 C14 H9 120.401 no . . .
C15 C14 H9 120.423 no . . .
N3 C15 H10 119.133 no . . .
C14 C15 H10 119.135 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pt1 N1 C1 0.3(7) no . . . .
Cl1 Pt1 N1 C5 178.7(4) no . . . .
Cl1 Pt1 N3 C11 178.8(4) no . . . .
Cl1 Pt1 N3 C15 -1.4(7) no . . . .
N1 Pt1 N2 C6 1.7(5) no . . . .
N1 Pt1 N2 C10 -178.6(6) no . . . .
N2 Pt1 N1 C1 179.3(7) no . . . .
N2 Pt1 N1 C5 -2.2(5) no . . . .
N2 Pt1 N3 C11 -0.2(5) no . . . .
N2 Pt1 N3 C15 179.6(7) no . . . .
N3 Pt1 N2 C6 -177.9(6) no . . . .
N3 Pt1 N2 C10 1.9(5) no . . . .
Pt1 N1 C1 C2 179.2(5) no . . . .
Pt1 N1 C5 C4 -178.2(6) no . . . .
Pt1 N1 C5 C6 2.3(9) no . . . .
C1 N1 C5 C4 0.5(13) no . . . .
C1 N1 C5 C6 -179.1(7) no . . . .
C5 N1 C1 C2 0.8(13) no . . . .
Pt1 N2 C6 C5 -0.9(9) no . . . .
Pt1 N2 C6 C7 179.9(5) no . . . .
Pt1 N2 C10 C9 178.5(5) no . . . .
Pt1 N2 C10 C11 -3.0(10) no . . . .
C6 N2 C10 C9 -1.8(13) no . . . .
C6 N2 C10 C11 176.7(7) no . . . .
C10 N2 C6 C5 179.4(7) no . . . .
C10 N2 C6 C7 0.2(13) no . . . .
Pt1 N3 C11 C10 -1.2(10) no . . . .
Pt1 N3 C11 C12 -178.8(6) no . . . .
Pt1 N3 C15 C14 177.4(6) no . . . .
C11 N3 C15 C14 -2.8(14) no . . . .
C15 N3 C11 C10 179.0(8) no . . . .
C15 N3 C11 C12 1.3(14) no . . . .
N1 C1 C2 C3 -1.8(15) no . . . .
C1 C2 C3 C4 1.5(15) no . . . .
C2 C3 C4 C5 -0.3(15) no . . . .
C3 C4 C5 N1 -0.7(14) no . . . .
C3 C4 C5 C6 178.8(8) no . . . .
N1 C5 C6 N2 -1.0(11) no . . . .
N1 C5 C6 C7 178.1(8) no . . . .
C4 C5 C6 N2 179.5(8) no . . . .
C4 C5 C6 C7 -1.5(15) no . . . .
N2 C6 C7 C8 1.3(13) no . . . .
C5 C6 C7 C8 -177.7(8) no . . . .
C6 C7 C8 C9 -1.3(14) no . . . .
C6 C7 C8 C16 178.5(7) no . . . .
C7 C8 C9 C10 -0.1(13) no . . . .
C7 C8 C16 O1 23.3(13) no . . . .
C7 C8 C16 O2 -153.2(9) no . . . .
C9 C8 C16 O1 -156.8(8) no . . . .
C9 C8 C16 O2 26.7(13) no . . . .
C16 C8 C9 C10 -180.0(7) no . . . .
C8 C9 C10 N2 1.6(12) no . . . .
C8 C9 C10 C11 -176.6(8) no . . . .
N2 C10 C11 N3 2.6(11) no . . . .
N2 C10 C11 C12 -179.8(8) no . . . .
C9 C10 C11 N3 -179.0(8) no . . . .
C9 C10 C11 C12 -1.4(15) no . . . .
N3 C11 C12 C13 0.8(15) no . . . .
C10 C11 C12 C13 -176.6(8) no . . . .
C11 C12 C13 C14 -1.4(16) no . . . .
C12 C13 C14 C15 0.1(16) no . . . .
C13 C14 C15 N3 2.1(16) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C1 3.408(11) no . .
Cl1 C15 3.437(11) no . .
O1 C7 2.809(13) no . .
O2 C7 3.594(12) no . .
O2 C9 2.866(12) no . .
O5 O6 2.780(11) no . .
O5 O7 2.52(3) no . 4_545
O7 O7 3.50(4) no . 4_445
O7 O7 3.50(4) no . 4_545
N1 C3 2.771(14) no . .
N2 C8 2.698(12) no . .
N3 C13 2.763(14) no . .
C1 C4 2.760(14) no . .
C2 C5 2.733(15) no . .
C4 C7 3.095(14) no . .
C6 C9 2.783(13) no . .
C7 C10 2.778(15) no . .
C9 C12 3.134(15) no . .
C11 C14 2.726(15) no . .
C12 C15 2.722(15) no . .
Pt1 Pt1 3.518(2) no . 4_455
Pt1 Pt1 3.518(2) no . 4_555
Pt1 N3 3.555(8) no . 4_555
Cl1 N2 3.527(8) no . 4_455
Cl1 C10 3.405(10) no . 4_455
Cl1 C10 3.559(10) no . 4_555
Cl1 C11 3.466(11) no . 4_555
O1 O3 2.77(2) no . 4_555
O1 O5 2.697(12) no . 4_545
O1 O6 3.362(12) no . 4_445
O1 O7 2.98(3) no . 4_545
O1 C13 3.545(13) no . 3_756
O2 O6 2.762(10) no . 4_445
O2 O7 3.43(3) no . 4_545
O2 C13 3.332(15) no . 3_656
O2 C14 3.429(14) no . 2_646
O2 C15 3.210(13) no . 2_646
O3 O1 2.77(2) no . 4_455
O3 O4 2.68(2) no . .
O3 O4 2.82(2) no . 3_665
O3 O5 3.48(2) no . 1_565
O3 C2 3.28(2) no . .
O3 C7 3.52(3) no . 4_455
O4 O3 2.68(2) no . .
O4 O3 2.82(2) no . 3_665
O4 O4 2.811(13) no . 3_765
O4 O6 2.836(11) no . 1_565
O4 C2 3.549(15) no . 3_765
O4 C4 3.595(13) no . 2_655
O4 C7 3.489(14) no . 2_655
O5 O1 2.697(12) no . 4_445
O5 O3 3.48(2) no . 1_545
O5 C3 3.395(14) no . 2_645
O5 C3 3.212(12) no . 3_655
O5 C4 3.495(14) no . 2_645
O5 C14 3.550(13) no . 2_646
O6 O1 3.362(12) no . 4_545
O6 O2 2.762(10) no . 4_545
O6 O4 2.836(11) no . 1_545
O6 O7 2.99(3) no . 1_655
O6 C13 3.572(14) no . 2_646
O6 C14 3.463(14) no . 2_646
O6 C16 3.253(12) no . 4_545
O7 O1 2.98(3) no . 4_445
O7 O2 3.43(3) no . 4_445
O7 O6 2.99(3) no . 1_455
O7 C3 3.04(3) no . 3_655
O7 C14 3.30(3) no . 3_656
O7 C16 3.55(3) no . 4_445
N1 N2 3.545(11) no . 4_555
N1 C4 3.554(12) no . 4_455
N1 C5 3.333(13) no . 4_455
N2 Cl1 3.527(8) no . 4_555
N2 N1 3.545(11) no . 4_455
N3 Pt1 3.555(8) no . 4_455
N3 C15 3.476(13) no . 4_555
C1 C4 3.597(14) no . 4_455
C1 C6 3.414(13) no . 4_555
C2 O3 3.28(2) no . .
C2 O4 3.549(15) no . 3_765
C3 O5 3.395(14) no . 2_655
C3 O5 3.212(12) no . 3_655
C3 O7 3.04(3) no . 3_655
C3 C4 3.403(15) no . 4_555
C3 C5 3.583(14) no . 4_555
C4 O4 3.595(13) no . 2_645
C4 O5 3.495(14) no . 2_655
C4 N1 3.554(12) no . 4_555
C4 C1 3.597(14) no . 4_555
C4 C3 3.403(15) no . 4_455
C4 C5 3.538(14) no . 4_555
C5 N1 3.333(13) no . 4_555
C5 C3 3.583(14) no . 4_455
C5 C4 3.538(14) no . 4_455
C6 C1 3.414(13) no . 4_455
C7 O3 3.52(3) no . 4_555
C7 O4 3.489(14) no . 2_645
C10 Cl1 3.559(10) no . 4_455
C10 Cl1 3.405(10) no . 4_555
C11 Cl1 3.466(11) no . 4_455
C13 O1 3.545(13) no . 3_756
C13 O2 3.332(15) no . 3_656
C13 O6 3.572(14) no . 2_656
C13 C16 3.585(15) no . 3_756
C14 O2 3.429(14) no . 2_656
C14 O5 3.550(13) no . 2_656
C14 O6 3.463(14) no . 2_656
C14 O7 3.30(3) no . 3_656
C14 C15 3.448(15) no . 4_455
C15 O2 3.210(13) no . 2_656
C15 N3 3.476(13) no . 4_455
C15 C14 3.448(15) no . 4_555
C15 C15 3.463(16) no . 4_455
C15 C15 3.463(16) no . 4_555
C16 O6 3.253(12) no . 4_445
C16 O7 3.55(3) no . 4_545
C16 C13 3.585(15) no . 3_756
Pt1 H1 3.1393 no . .
Pt1 H10 3.1302 no . .
Cl1 H1 2.8291 no . .
Cl1 H10 2.8606 no . .
O1 H5 2.5316 no . .
O2 H6 2.6283 no . .
N1 H2 3.2346 no . .
N1 H4 3.2762 no . .
N2 H5 3.2296 no . .
N2 H6 3.2135 no . .
N3 H7 3.2422 no . .
N3 H9 3.2256 no . .
C1 H3 3.2487 no . .
C2 H4 3.2612 no . .
C3 H1 3.2357 no . .
C4 H2 3.2642 no . .
C4 H5 2.8705 no . .
C5 H1 3.1934 no . .
C5 H3 3.2535 no . .
C5 H5 2.8084 no . .
C6 H4 2.7312 no . .
C7 H4 2.8393 no . .
C7 H6 3.2961 no . .
C9 H5 3.2926 no . .
C9 H7 2.8657 no . .
C10 H7 2.7401 no . .
C11 H6 2.8300 no . .
C11 H8 3.2348 no . .
C11 H10 3.1870 no . .
C12 H6 2.9205 no . .
C12 H9 3.2314 no . .
C13 H10 3.2433 no . .
C14 H7 3.2310 no . .
C15 H8 3.2527 no . .
C16 H5 2.6813 no . .
C16 H6 2.7204 no . .
H1 H2 2.3506 no . .
H2 H3 2.3033 no . .
H3 H4 2.3869 no . .
H4 H5 2.3417 no . .
H6 H7 2.3842 no . .
H7 H8 2.3238 no . .
H8 H9 2.3450 no . .
H9 H10 2.3318 no . .
Cl1 H6 3.0663 no . 2_656
Cl1 H7 2.7628 no . 2_656
O1 H8 3.0923 no . 3_756
O2 H8 2.9887 no . 3_656
O2 H9 2.9364 no . 2_646
O2 H10 2.4631 no . 2_646
O3 H2 2.6044 no . .
O3 H2 3.1821 no . 3_665
O3 H4 3.4541 no . 4_455
O3 H5 2.6818 no . 4_455
O4 H2 2.9307 no . .
O4 H2 2.9807 no . 3_765
O4 H3 3.4440 no . 3_765
O4 H4 2.7605 no . 2_655
O4 H5 2.6517 no . 2_655
O5 H3 2.7279 no . 2_645
O5 H3 2.7782 no . 3_655
O5 H4 2.9512 no . 2_645
O5 H8 3.3353 no . 2_646
O5 H9 2.9271 no . 2_646
O6 H3 3.3702 no . 2_645
O6 H3 2.8646 no . 3_755
O6 H4 3.4072 no . 2_645
O6 H8 3.0377 no . 2_646
O6 H9 2.8148 no . 2_646
O6 H9 3.2536 no . 3_756
O7 H3 3.4586 no . 2_645
O7 H3 2.2622 no . 3_655
O7 H4 3.5390 no . 3_655
O7 H9 3.2860 no . 2_646
O7 H9 2.3716 no . 3_656
N3 H10 3.4872 no . 4_555
C1 H4 3.4896 no . 4_455
C2 H4 3.3081 no . 4_455
C3 H4 3.4906 no . 4_455
C3 H4 3.5351 no . 4_555
C4 H3 3.4706 no . 4_455
C6 H1 3.5828 no . 4_455
C6 H1 3.5635 no . 4_555
C7 H1 3.3908 no . 4_555
C9 H7 3.5510 no . 3_756
C13 H10 3.4979 no . 4_455
C14 H9 3.5426 no . 4_555
C14 H10 3.3050 no . 4_455
C15 H9 3.5580 no . 4_555
C15 H10 3.5479 no . 4_455
C16 H8 3.3860 no . 3_756
C16 H10 3.5536 no . 2_646
H1 C6 3.5635 no . 4_455
H1 C6 3.5828 no . 4_555
H1 C7 3.3908 no . 4_455
H1 H5 3.3679 no . 4_455
H2 O3 2.6044 no . .
H2 O3 3.1821 no . 3_665
H2 O4 2.9307 no . .
H2 O4 2.9807 no . 3_765
H2 H4 3.5721 no . 4_455
H2 H5 3.5313 no . 4_555
H3 O4 3.4440 no . 3_765
H3 O5 2.7279 no . 2_655
H3 O5 2.7782 no . 3_655
H3 O6 3.3702 no . 2_655
H3 O6 2.8646 no . 3_755
H3 O7 3.4586 no . 2_655
H3 O7 2.2622 no . 3_655
H3 C4 3.4706 no . 4_555
H3 H4 3.4556 no . 4_555
H4 O3 3.4541 no . 4_555
H4 O4 2.7605 no . 2_645
H4 O5 2.9512 no . 2_655
H4 O6 3.4072 no . 2_655
H4 O7 3.5390 no . 3_655
H4 C1 3.4896 no . 4_555
H4 C2 3.3081 no . 4_555
H4 C3 3.5351 no . 4_455
H4 C3 3.4906 no . 4_555
H4 H2 3.5721 no . 4_555
H4 H3 3.4556 no . 4_455
H5 O3 2.6818 no . 4_555
H5 O4 2.6517 no . 2_645
H5 H1 3.3679 no . 4_555
H5 H2 3.5313 no . 4_455
H6 Cl1 3.0663 no . 2_646
H6 H7 3.4009 no . 3_756
H6 H10 3.4986 no . 2_646
H7 Cl1 2.7628 no . 2_646
H7 C9 3.5510 no . 3_756
H7 H6 3.4009 no . 3_756
H8 O1 3.0923 no . 3_756
H8 O2 2.9887 no . 3_656
H8 O5 3.3353 no . 2_656
H8 O6 3.0377 no . 2_656
H8 C16 3.3860 no . 3_756
H9 O2 2.9364 no . 2_656
H9 O5 2.9271 no . 2_656
H9 O6 2.8148 no . 2_656
H9 O6 3.2536 no . 3_756
H9 O7 3.2860 no . 2_656
H9 O7 2.3716 no . 3_656
H9 C14 3.5426 no . 4_455
H9 C15 3.5580 no . 4_455
H9 H9 3.5315 no . 4_455
H9 H9 3.5315 no . 4_555
H9 H10 3.5227 no . 4_455
H10 O2 2.4631 no . 2_656
H10 N3 3.4872 no . 4_455
H10 C13 3.4979 no . 4_555
H10 C14 3.3050 no . 4_555
H10 C15 3.5479 no . 4_555
H10 C16 3.5536 no . 2_656
H10 H6 3.4986 no . 2_656
H10 H9 3.5227 no . 4_555

#==============================================================================

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




#==============================================================================
#     End of CIF
#==============================================================================
_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_1HCl-H2O
_database_code_depnum_ccdc_archive 'CCDC 1498642'
_audit_update_record             
;
2016-09-03 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_1HCl-H2O            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check
RESPONSE: This is the hydrated water molecule.
;
# Added during the CSD deposition process: Saturday 03 September 2016 10:17 AM
# end Validation Reply Form


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

_chemical_formula_sum            'C16 H13 Cl2 N3 O3 Pt'
_chemical_formula_moiety         'C16 H13 Cl2 N3 O3 Pt'
_chemical_formula_weight         561.29
_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_operation_xyz
+X,+Y,+Z
-X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   7.463(6)
_cell_length_b                   9.743(6)
_cell_length_c                   13.044(10)
_cell_angle_alpha                69.55(4)
_cell_angle_beta                 80.84(4)
_cell_angle_gamma                69.53(3)
_cell_volume                     831.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3060
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.44
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.003
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68900
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            7132
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_theta_max         27.343
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_full        24.419
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             4010
_reflns_number_gt                3608
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0876
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4010
_refine_ls_number_parameters     226
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0598P)²+0.0000P] 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         2.78
_refine_diff_density_min         -3.33
_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)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 1.14069(3) 0.31988(2) 0.49490(2) 0.00707(8) Uani 1 2 d . . .
Cl1 Cl 1.35717(19) 0.33744(17) 0.59399(11) 0.0134(3) Uani 1 2 d . . .
Cl2 Cl 0.3070(2) 0.29444(17) 0.00165(11) 0.0147(3) Uani 1 2 d . . .
O1 O 0.4707(7) 0.1729(6) 0.2814(4) 0.0162(9) Uani 1 2 d . . .
O2 O 0.5798(6) 0.3253(5) 0.1294(3) 0.0137(8) Uani 1 2 d . . .
O3 O 1.2933(8) 0.0014(7) 0.9445(5) 0.0321(13) Uani 1 2 d . . .
N1 N 1.0320(7) 0.1700(6) 0.6172(4) 0.0098(9) Uani 1 2 d . . .
N2 N 0.9607(7) 0.3018(6) 0.4111(4) 0.0095(9) Uani 1 2 d . . .
N3 N 1.1909(7) 0.4637(6) 0.3468(4) 0.0089(9) Uani 1 2 d . . .
C1 C 1.0784(8) 0.1065(7) 0.7227(5) 0.0102(10) Uani 1 2 d . . .
C2 C 0.9850(9) 0.0101(7) 0.7988(5) 0.0138(11) Uani 1 2 d . . .
C3 C 0.8423(9) -0.0246(7) 0.7654(5) 0.0151(12) Uani 1 2 d . . .
C4 C 0.7945(9) 0.0397(7) 0.6565(5) 0.0120(11) Uani 1 2 d . . .
C5 C 0.8914(8) 0.1352(7) 0.5838(5) 0.0112(11) Uani 1 2 d . . .
C6 C 0.8521(8) 0.2107(6) 0.4656(5) 0.0086(10) Uani 1 2 d . . .
C7 C 0.7244(8) 0.1938(7) 0.4074(5) 0.0108(10) Uani 1 2 d . . .
C8 C 0.7133(8) 0.2734(7) 0.2952(5) 0.0110(11) Uani 1 2 d . . .
C9 C 0.8265(8) 0.3696(7) 0.2412(5) 0.0115(11) Uani 1 2 d . . .
C10 C 0.9523(8) 0.3811(7) 0.3037(5) 0.0093(10) Uani 1 2 d . . .
C11 C 1.0838(8) 0.4775(6) 0.2658(5) 0.0092(10) Uani 1 2 d . . .
C12 C 1.0998(8) 0.5700(7) 0.1590(5) 0.0129(11) Uani 1 2 d . . .
C13 C 1.2305(8) 0.6519(7) 0.1342(5) 0.0128(11) Uani 1 2 d . . .
C14 C 1.3386(9) 0.6399(7) 0.2144(5) 0.0125(11) Uani 1 2 d . . .
C15 C 1.3156(8) 0.5448(7) 0.3215(5) 0.0110(11) Uani 1 2 d . . .
C16 C 0.5746(8) 0.2507(7) 0.2349(5) 0.0119(11) Uani 1 2 d . . .
H1 H 1.17726 0.12792 0.74597 0.0122 Uiso 1 2 calc R . .
H2 H 1.01855 -0.03193 0.87326 0.0165 Uiso 1 2 calc R . .
H2A H 0.49766 0.31345 0.09891 0.0165 Uiso 1 2 calc R . .
H3 H 0.77875 -0.09129 0.81642 0.0182 Uiso 1 2 calc R . .
H4 H 0.69665 0.01869 0.63199 0.0144 Uiso 1 2 calc R . .
H7 H 0.64697 0.12978 0.44304 0.0129 Uiso 1 2 calc R . .
H9 H 0.81723 0.4244 0.16502 0.0138 Uiso 1 2 calc R . .
H12 H 1.024 0.57775 0.10393 0.0155 Uiso 1 2 calc R . .
H13 H 1.24443 0.71606 0.06142 0.0153 Uiso 1 2 calc R . .
H14 H 1.42779 0.69504 0.19771 0.0149 Uiso 1 2 calc R . .
H15 H 1.38919 0.53727 0.37749 0.0132 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pt1 Cl1 2.307(2) yes . .
Pt1 N1 2.031(5) yes . .
Pt1 N2 1.949(6) yes . .
Pt1 N3 2.020(5) yes . .
O1 C16 1.218(9) yes . .
O2 C16 1.314(7) yes . .
N1 C1 1.343(7) yes . .
N1 C5 1.379(10) yes . .
N2 C6 1.352(8) yes . .
N2 C10 1.342(7) yes . .
N3 C11 1.366(9) yes . .
N3 C15 1.355(9) yes . .
C1 C2 1.393(9) yes . .
C2 C3 1.393(11) yes . .
C3 C4 1.385(9) yes . .
C4 C5 1.387(9) yes . .
C5 C6 1.485(8) yes . .
C6 C7 1.393(10) yes . .
C7 C8 1.397(8) yes . .
C8 C9 1.411(9) yes . .
C8 C16 1.510(11) yes . .
C9 C10 1.393(10) yes . .
C10 C11 1.502(9) yes . .
C11 C12 1.383(8) yes . .
C12 C13 1.399(10) yes . .
C13 C14 1.369(10) yes . .
C14 C15 1.403(8) yes . .
O2 H2A 0.840 no . .
C1 H1 0.950 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C4 H4 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Pt1 N1 98.52(18) yes . . .
Cl1 Pt1 N2 179.07(15) yes . . .
Cl1 Pt1 N3 99.15(19) yes . . .
N1 Pt1 N2 81.3(2) yes . . .
N1 Pt1 N3 162.3(2) yes . . .
N2 Pt1 N3 81.0(2) yes . . .
Pt1 N1 C1 128.0(5) yes . . .
Pt1 N1 C5 113.3(4) yes . . .
C1 N1 C5 118.7(5) yes . . .
Pt1 N2 C6 117.5(4) yes . . .
Pt1 N2 C10 117.9(5) yes . . .
C6 N2 C10 124.6(6) yes . . .
Pt1 N3 C11 114.2(4) yes . . .
Pt1 N3 C15 127.1(4) yes . . .
C11 N3 C15 118.7(5) yes . . .
N1 C1 C2 121.5(7) yes . . .
C1 C2 C3 119.9(6) yes . . .
C2 C3 C4 118.9(6) yes . . .
C3 C4 C5 119.1(7) yes . . .
N1 C5 C4 121.8(5) yes . . .
N1 C5 C6 114.3(5) yes . . .
C4 C5 C6 123.8(7) yes . . .
N2 C6 C5 113.6(6) yes . . .
N2 C6 C7 118.7(5) yes . . .
C5 C6 C7 127.7(6) yes . . .
C6 C7 C8 118.2(6) yes . . .
C7 C8 C9 121.6(7) yes . . .
C7 C8 C16 116.5(6) yes . . .
C9 C8 C16 121.9(5) yes . . .
C8 C9 C10 117.6(5) yes . . .
N2 C10 C9 119.3(6) yes . . .
N2 C10 C11 113.2(6) yes . . .
C9 C10 C11 127.5(5) yes . . .
N3 C11 C10 113.7(5) yes . . .
N3 C11 C12 122.3(6) yes . . .
C10 C11 C12 124.0(6) yes . . .
C11 C12 C13 118.2(6) yes . . .
C12 C13 C14 120.3(5) yes . . .
C13 C14 C15 119.0(7) yes . . .
N3 C15 C14 121.5(6) yes . . .
O1 C16 O2 125.6(7) yes . . .
O1 C16 C8 122.4(5) yes . . .
O2 C16 C8 112.0(6) yes . . .
C16 O2 H2A 109.469 no . . .
N1 C1 H1 119.255 no . . .
C2 C1 H1 119.258 no . . .
C1 C2 H2 120.055 no . . .
C3 C2 H2 120.060 no . . .
C2 C3 H3 120.555 no . . .
C4 C3 H3 120.558 no . . .
C3 C4 H4 120.430 no . . .
C5 C4 H4 120.430 no . . .
C6 C7 H7 120.906 no . . .
C8 C7 H7 120.905 no . . .
C8 C9 H9 121.218 no . . .
C10 C9 H9 121.222 no . . .
C11 C12 H12 120.923 no . . .
C13 C12 H12 120.915 no . . .
C12 C13 H13 119.840 no . . .
C14 C13 H13 119.851 no . . .
C13 C14 H14 120.478 no . . .
C15 C14 H14 120.474 no . . .
N3 C15 H15 119.274 no . . .
C14 C15 H15 119.272 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Pt1 N1 C1 0.7(4) no . . . .
Cl1 Pt1 N1 C5 179.4(3) no . . . .
Cl1 Pt1 N3 C11 178.9(3) no . . . .
Cl1 Pt1 N3 C15 -1.3(4) no . . . .
N1 Pt1 N2 C6 1.4(3) no . . . .
N1 Pt1 N2 C10 -179.0(4) no . . . .
N2 Pt1 N1 C1 179.8(4) no . . . .
N2 Pt1 N1 C5 -1.5(3) no . . . .
N2 Pt1 N3 C11 -0.2(3) no . . . .
N2 Pt1 N3 C15 179.6(4) no . . . .
N3 Pt1 N2 C6 -178.5(4) no . . . .
N3 Pt1 N2 C10 1.1(3) no . . . .
Pt1 N1 C1 C2 177.1(3) no . . . .
Pt1 N1 C5 C4 -177.4(4) no . . . .
Pt1 N1 C5 C6 1.5(6) no . . . .
C1 N1 C5 C4 1.4(8) no . . . .
C1 N1 C5 C6 -179.7(4) no . . . .
C5 N1 C1 C2 -1.5(8) no . . . .
Pt1 N2 C6 C5 -0.9(6) no . . . .
Pt1 N2 C6 C7 -179.0(3) no . . . .
Pt1 N2 C10 C9 179.4(3) no . . . .
Pt1 N2 C10 C11 -1.8(6) no . . . .
C6 N2 C10 C9 -1.1(8) no . . . .
C6 N2 C10 C11 177.8(4) no . . . .
C10 N2 C6 C5 179.5(5) no . . . .
C10 N2 C6 C7 1.4(8) no . . . .
Pt1 N3 C11 C10 -0.6(5) no . . . .
Pt1 N3 C11 C12 -179.5(3) no . . . .
Pt1 N3 C15 C14 179.2(3) no . . . .
C11 N3 C15 C14 -1.0(8) no . . . .
C15 N3 C11 C10 179.6(4) no . . . .
C15 N3 C11 C12 0.6(8) no . . . .
N1 C1 C2 C3 1.2(9) no . . . .
C1 C2 C3 C4 -0.8(9) no . . . .
C2 C3 C4 C5 0.7(9) no . . . .
C3 C4 C5 N1 -1.1(9) no . . . .
C3 C4 C5 C6 -179.8(5) no . . . .
N1 C5 C6 N2 -0.4(7) no . . . .
N1 C5 C6 C7 177.4(5) no . . . .
C4 C5 C6 N2 178.4(5) no . . . .
C4 C5 C6 C7 -3.7(9) no . . . .
N2 C6 C7 C8 -0.7(8) no . . . .
C5 C6 C7 C8 -178.4(5) no . . . .
C6 C7 C8 C9 -0.4(8) no . . . .
C6 C7 C8 C16 179.4(4) no . . . .
C7 C8 C9 C10 0.7(8) no . . . .
C7 C8 C16 O1 3.3(8) no . . . .
C7 C8 C16 O2 -177.5(5) no . . . .
C9 C8 C16 O1 -177.0(5) no . . . .
C9 C8 C16 O2 2.2(8) no . . . .
C16 C8 C9 C10 -179.0(5) no . . . .
C8 C9 C10 N2 -0.1(8) no . . . .
C8 C9 C10 C11 -178.8(5) no . . . .
N2 C10 C11 N3 1.5(7) no . . . .
N2 C10 C11 C12 -179.6(4) no . . . .
C9 C10 C11 N3 -179.7(5) no . . . .
C9 C10 C11 C12 -0.8(9) no . . . .
N3 C11 C12 C13 -0.1(8) no . . . .
C10 C11 C12 C13 -178.9(4) no . . . .
C11 C12 C13 C14 -0.1(8) no . . . .
C12 C13 C14 C15 -0.2(9) no . . . .
C13 C14 C15 N3 0.8(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Cl1 C1 3.425(7) no . .
Cl1 C15 3.422(6) no . .
O1 C7 2.796(10) no . .
O2 C9 2.748(10) no . .
N1 C3 2.790(8) no . .
N2 C8 2.704(10) no . .
N3 C13 2.775(7) no . .
C1 C4 2.757(11) no . .
C2 C5 2.734(9) no . .
C4 C7 3.110(9) no . .
C6 C9 2.794(8) no . .
C7 C10 2.787(9) no . .
C9 C12 3.123(10) no . .
C11 C14 2.743(10) no . .
C12 C15 2.756(10) no . .
Pt1 Pt1 3.439(2) no . 2_766
Pt1 N3 3.550(5) no . 2_766
Cl1 N2 3.470(6) no . 2_766
Cl1 C4 3.508(6) no . 1_655
Cl1 C10 3.432(6) no . 2_766
Cl1 C15 3.492(8) no . 2_866
Cl2 O2 2.978(6) no . .
Cl2 O3 3.230(8) no . 1_454
Cl2 O3 3.308(6) no . 2_756
Cl2 C3 3.574(7) no . 2_656
Cl2 C12 3.555(7) no . 2_665
Cl2 C14 3.591(7) no . 2_765
O1 N3 3.178(7) no . 1_455
O1 C1 3.518(7) no . 2_756
O1 C3 3.368(11) no . 2_656
O1 C4 3.170(10) no . 2_656
O1 C11 3.310(7) no . 1_455
O1 C15 3.598(9) no . 1_455
O2 Cl2 2.978(6) no . .
O2 O3 3.421(9) no . 2_756
O2 C12 3.591(7) no . 1_455
O2 C13 3.348(7) no . 1_455
O2 C13 3.465(8) no . 2_765
O2 C14 3.427(9) no . 1_455
O3 Cl2 3.230(8) no . 1_656
O3 Cl2 3.308(6) no . 2_756
O3 O2 3.421(9) no . 2_756
O3 O3 3.599(10) no . 2_857
O3 C1 3.202(9) no . .
O3 C2 3.172(11) no . .
O3 C13 3.578(9) no . 1_546
N1 N3 3.535(8) no . 2_766
N1 C7 3.474(8) no . 2_756
N1 C15 3.308(8) no . 2_766
N2 Cl1 3.470(6) no . 2_766
N2 C4 3.532(9) no . 2_756
N3 Pt1 3.550(5) no . 2_766
N3 O1 3.178(7) no . 1_655
N3 N1 3.535(8) no . 2_766
N3 C16 3.357(8) no . 1_655
C1 O1 3.518(7) no . 2_756
C1 O3 3.202(9) no . .
C1 C8 3.555(9) no . 2_756
C1 C13 3.499(9) no . 2_766
C1 C14 3.419(8) no . 2_766
C1 C15 3.564(8) no . 2_766
C1 C16 3.454(8) no . 2_756
C2 O3 3.172(11) no . .
C2 C8 3.367(9) no . 2_756
C2 C13 3.473(10) no . 2_766
C2 C14 3.385(9) no . 2_766
C2 C16 3.454(8) no . 2_756
C3 Cl2 3.574(7) no . 2_656
C3 O1 3.368(11) no . 2_656
C3 C8 3.519(8) no . 2_756
C3 C9 3.426(9) no . 2_756
C4 Cl1 3.508(6) no . 1_455
C4 O1 3.170(10) no . 2_656
C4 N2 3.532(9) no . 2_756
C4 C6 3.511(8) no . 2_756
C5 C6 3.472(9) no . 2_756
C5 C7 3.454(8) no . 2_756
C5 C15 3.513(10) no . 2_766
C6 C4 3.511(8) no . 2_756
C6 C5 3.472(9) no . 2_756
C7 N1 3.474(8) no . 2_756
C7 C5 3.454(8) no . 2_756
C8 C1 3.555(9) no . 2_756
C8 C2 3.367(9) no . 2_756
C8 C3 3.519(8) no . 2_756
C8 C15 3.277(8) no . 1_455
C9 C3 3.426(9) no . 2_756
C10 Cl1 3.432(6) no . 2_766
C11 O1 3.310(7) no . 1_655
C11 C16 3.599(8) no . 1_655
C12 Cl2 3.555(7) no . 2_665
C12 O2 3.591(7) no . 1_655
C13 O2 3.348(7) no . 1_655
C13 O2 3.465(8) no . 2_765
C13 O3 3.578(9) no . 1_564
C13 C1 3.499(9) no . 2_766
C13 C2 3.473(10) no . 2_766
C14 Cl2 3.591(7) no . 2_765
C14 O2 3.427(9) no . 1_655
C14 C1 3.419(8) no . 2_766
C14 C2 3.385(9) no . 2_766
C14 C16 3.510(9) no . 1_655
C15 Cl1 3.492(8) no . 2_866
C15 O1 3.598(9) no . 1_655
C15 N1 3.308(8) no . 2_766
C15 C1 3.564(8) no . 2_766
C15 C5 3.513(10) no . 2_766
C15 C8 3.277(8) no . 1_655
C15 C16 3.305(9) no . 1_655
C16 N3 3.357(8) no . 1_455
C16 C1 3.454(8) no . 2_756
C16 C2 3.454(8) no . 2_756
C16 C11 3.599(8) no . 1_455
C16 C14 3.510(9) no . 1_455
C16 C15 3.305(9) no . 1_455
Pt1 H1 3.1536 no . .
Pt1 H15 3.1380 no . .
Cl1 H1 2.8534 no . .
Cl1 H15 2.8445 no . .
O1 H2A 2.3124 no . .
O1 H7 2.4957 no . .
O2 H9 2.4622 no . .
N1 H2 3.2370 no . .
N1 H4 3.2710 no . .
N2 H7 3.2268 no . .
N2 H9 3.2245 no . .
N3 H12 3.2631 no . .
N3 H14 3.2583 no . .
C1 H3 3.2726 no . .
C2 H4 3.2569 no . .
C3 H1 3.2646 no . .
C4 H2 3.2534 no . .
C4 H7 2.8862 no . .
C5 H1 3.2022 no . .
C5 H3 3.2543 no . .
C5 H7 2.8117 no . .
C6 H4 2.7269 no . .
C7 H4 2.8455 no . .
C7 H9 3.3094 no . .
C8 H2A 3.0771 no . .
C9 H2A 3.5863 no . .
C9 H7 3.3094 no . .
C9 H12 2.8648 no . .
C10 H12 2.7444 no . .
C11 H9 2.8254 no . .
C11 H13 3.2480 no . .
C11 H15 3.1988 no . .
C12 H9 2.9027 no . .
C12 H14 3.2622 no . .
C13 H15 3.2426 no . .
C14 H12 3.2605 no . .
C15 H13 3.2514 no . .
C16 H7 2.6155 no . .
C16 H9 2.7414 no . .
H1 H2 2.3329 no . .
H2 H3 2.3522 no . .
H2A H9 3.2725 no . .
H3 H4 2.3494 no . .
H4 H7 2.3515 no . .
H9 H12 2.3744 no . .
H12 H13 2.3596 no . .
H13 H14 2.3236 no . .
H14 H15 2.3496 no . .
Cl1 H4 3.1828 no . 1_655
Cl1 H7 3.3189 no . 1_655
Cl1 H14 3.2389 no . 2_866
Cl1 H15 2.7147 no . 2_866
Cl2 H2A 2.1431 no . .
Cl2 H3 2.6605 no . 2_656
Cl2 H9 2.7917 no . 2_665
Cl2 H12 3.3849 no . 1_455
Cl2 H12 2.6984 no . 2_665
Cl2 H13 3.2922 no . 2_765
Cl2 H14 3.0014 no . 2_765
O1 H1 3.2662 no . 2_756
O1 H3 2.8683 no . 2_656
O1 H4 2.4548 no . 2_656
O2 H2 3.3464 no . 2_756
O2 H13 2.7142 no . 2_765
O3 H1 2.5911 no . .
O3 H2 2.5411 no . .
O3 H2 3.0662 no . 2_757
O3 H2A 3.1228 no . 2_756
O3 H3 3.4386 no . 2_757
O3 H13 2.7852 no . 1_546
O3 H14 3.5911 no . 1_546
N1 H7 3.3160 no . 2_756
N1 H15 3.4379 no . 2_766
N2 H4 3.4337 no . 2_756
C1 H7 3.5975 no . 2_756
C2 H13 3.5479 no . 2_766
C2 H14 3.4063 no . 2_766
C3 H14 3.2939 no . 2_766
C4 H14 3.5322 no . 2_766
C5 H7 3.5612 no . 2_756
C5 H15 3.3073 no . 2_766
C6 H15 3.5641 no . 2_766
C7 H15 3.3396 no . 1_455
C8 H15 3.2194 no . 1_455
C9 H3 3.4246 no . 2_756
C9 H14 3.4512 no . 1_455
C9 H15 3.5963 no . 1_455
C10 H3 3.5477 no . 2_756
C12 H1 3.4572 no . 2_766
C12 H2A 3.3340 no . 1_655
C13 H1 3.5455 no . 2_766
C13 H2 3.4884 no . 2_766
C13 H2A 3.3508 no . 1_655
C13 H2A 3.3576 no . 2_765
C14 H9 3.5425 no . 1_655
C16 H1 3.4383 no . 2_756
C16 H2 3.4584 no . 2_756
H1 O1 3.2662 no . 2_756
H1 O3 2.5911 no . .
H1 C12 3.4572 no . 2_766
H1 C13 3.5455 no . 2_766
H1 C16 3.4383 no . 2_756
H2 O2 3.3464 no . 2_756
H2 O3 2.5411 no . .
H2 O3 3.0662 no . 2_757
H2 C13 3.4884 no . 2_766
H2 C16 3.4584 no . 2_756
H2 H2 3.5244 no . 2_757
H2 H13 3.0175 no . 1_546
H2 H13 3.3353 no . 2_766
H2A Cl2 2.1431 no . .
H2A O3 3.1228 no . 2_756
H2A C12 3.3340 no . 1_455
H2A C13 3.3508 no . 1_455
H2A C13 3.3576 no . 2_765
H2A H3 3.2996 no . 2_656
H2A H12 3.5789 no . 1_455
H2A H13 2.6292 no . 2_765
H3 Cl2 2.6605 no . 2_656
H3 O1 2.8683 no . 2_656
H3 O3 3.4386 no . 2_757
H3 C9 3.4246 no . 2_756
H3 C10 3.5477 no . 2_756
H3 H2A 3.2996 no . 2_656
H3 H9 3.5387 no . 2_756
H3 H14 3.5701 no . 2_766
H4 Cl1 3.1828 no . 1_455
H4 O1 2.4548 no . 2_656
H4 N2 3.4337 no . 2_756
H7 Cl1 3.3189 no . 1_455
H7 N1 3.3160 no . 2_756
H7 C1 3.5975 no . 2_756
H7 C5 3.5612 no . 2_756
H9 Cl2 2.7917 no . 2_665
H9 C14 3.5425 no . 1_455
H9 H3 3.5387 no . 2_756
H9 H12 3.5245 no . 2_765
H9 H14 3.2577 no . 1_455
H12 Cl2 3.3849 no . 1_655
H12 Cl2 2.6984 no . 2_665
H12 H2A 3.5789 no . 1_655
H12 H9 3.5245 no . 2_765
H13 Cl2 3.2922 no . 2_765
H13 O2 2.7142 no . 2_765
H13 O3 2.7852 no . 1_564
H13 C2 3.5479 no . 2_766
H13 H2 3.0175 no . 1_564
H13 H2 3.3353 no . 2_766
H13 H2A 2.6292 no . 2_765
H14 Cl1 3.2389 no . 2_866
H14 Cl2 3.0014 no . 2_765
H14 O3 3.5911 no . 1_564
H14 C2 3.4063 no . 2_766
H14 C3 3.2939 no . 2_766
H14 C4 3.5322 no . 2_766
H14 C9 3.4512 no . 1_655
H14 H3 3.5701 no . 2_766
H14 H9 3.2577 no . 1_655
H15 Cl1 2.7147 no . 2_866
H15 N1 3.4379 no . 2_766
H15 C5 3.3073 no . 2_766
H15 C6 3.5641 no . 2_766
H15 C7 3.3396 no . 1_655
H15 C8 3.2194 no . 1_655
H15 C9 3.5963 no . 1_655
H15 H15 3.5635 no . 2_866

#==============================================================================
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 Cl2 . . . 2.978(6) 0.840 2.143 172.6 no

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




#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       ', Luminescent'
