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

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

data_PtL1Cl_14srv227
_database_code_depnum_ccdc_archive 'CCDC 1943273'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2014-10-31
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.30 svn.r3070 for OlexSys, GUI svn.r4932)
;


_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H11 Cl N2 O Pt, C H2 Cl2'
_chemical_formula_sum            'C17 H13 Cl3 N2 O Pt'
_chemical_formula_weight         562.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H11 Cl1 N2 O1 Pt1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   7.8778(6)
_cell_length_b                   8.8726(8)
_cell_length_c                   13.2483(10)
_cell_angle_alpha                75.787(7)
_cell_angle_beta                 72.823(7)
_cell_angle_gamma                74.302(8)
_cell_volume                     837.79(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.5420
_cell_measurement_theta_min      2.4150
_exptl_absorpt_coefficient_mu    8.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull brownish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17866
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   77.0000  150.0000 100

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega    7.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   57.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -107.0000  -71.3823 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -45.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -38.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  9 omega    8.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   57.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 10 omega  -42.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -57.0000  150.0000 89

#__ type_ start__ end____ width___ exp.time_
 11 omega  -21.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -19.0000 -180.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       ω-scan
_diffrn_orient_matrix_UB_11      -0.0489946000
_diffrn_orient_matrix_UB_12      0.0790334000
_diffrn_orient_matrix_UB_13      -0.0127457000
_diffrn_orient_matrix_UB_21      0.0714506000
_diffrn_orient_matrix_UB_22      0.0296708000
_diffrn_orient_matrix_UB_23      0.0052297000
_diffrn_orient_matrix_UB_31      0.0424425000
_diffrn_orient_matrix_UB_32      0.0002505000
_diffrn_orient_matrix_UB_33      -0.0552786000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3572
_reflns_number_total             4252
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.231
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0693
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.23114(3) -0.09480(3) 0.445222(19) 0.01472(7) Uani 1 d . . .
Cl1 Cl 0.2452(2) -0.34534(17) 0.41419(12) 0.0203(3) Uani 1 d . . .
O1 O 0.1492(5) -0.0060(5) 0.3099(3) 0.0159(9) Uani 1 d . . .
N1 N 0.3170(6) -0.1749(6) 0.5802(4) 0.0159(11) Uani 1 d . . .
N2 N 0.2198(6) 0.1142(6) 0.4764(4) 0.0156(11) Uani 1 d . . .
C1 C 0.3709(8) -0.3230(7) 0.6253(5) 0.0169(13) Uani 1 d . . .
H1 H 0.3716 -0.4066 0.5919 0.020 Uiso 1 calc . . R
C2 C 0.4281(8) -0.3619(8) 0.7222(5) 0.0229(14) Uani 1 d . . .
H2 H 0.4656 -0.4701 0.7532 0.028 Uiso 1 calc . . R
C3 C 0.4289(8) -0.2447(7) 0.7701(5) 0.0210(14) Uani 1 d . . .
H3 H 0.4667 -0.2705 0.8352 0.025 Uiso 1 calc . . R
C4 C 0.3709(8) 0.0462(8) 0.7683(5) 0.0217(14) Uani 1 d . . .
H4 H 0.4067 0.0287 0.8334 0.026 Uiso 1 calc . . R
C5 C 0.3154(8) 0.1998(8) 0.7165(5) 0.0229(14) Uani 1 d . . .
H5 H 0.3116 0.2866 0.7477 0.027 Uiso 1 calc . . R
C6 C 0.2646(8) 0.2312(7) 0.6188(5) 0.0202(13) Uani 1 d . . .
H6 H 0.2288 0.3377 0.5840 0.024 Uiso 1 calc . . R
C7 C 0.2676(7) 0.1046(7) 0.5744(4) 0.0154(12) Uani 1 d . . .
C8 C 0.3177(7) -0.0528(7) 0.6278(4) 0.0134(12) Uani 1 d . . .
C9 C 0.3740(8) -0.0842(7) 0.7242(5) 0.0174(13) Uani 1 d . . .
C10 C 0.1685(7) 0.2499(7) 0.4172(5) 0.0185(13) Uani 1 d . . .
H10 H 0.1646 0.3431 0.4417 0.022 Uiso 1 calc . . R
C11 C 0.1174(7) 0.2722(7) 0.3189(5) 0.0156(12) Uani 1 d . . .
C12 C 0.1103(8) 0.1463(7) 0.2720(5) 0.0177(13) Uani 1 d . . .
C13 C 0.0521(8) 0.1907(7) 0.1747(5) 0.0209(14) Uani 1 d . . .
H13 H 0.0450 0.1094 0.1418 0.025 Uiso 1 calc . . R
C14 C 0.0060(8) 0.3460(8) 0.1270(5) 0.0235(14) Uani 1 d . . .
H14 H -0.0322 0.3710 0.0621 0.028 Uiso 1 calc . . R
C15 C 0.0150(8) 0.4691(7) 0.1736(5) 0.0216(14) Uani 1 d . . .
H15 H -0.0152 0.5770 0.1398 0.026 Uiso 1 calc . . R
C16 C 0.0673(8) 0.4326(7) 0.2675(5) 0.0230(14) Uani 1 d . . .
H16 H 0.0703 0.5163 0.2995 0.028 Uiso 1 calc . . R
Cl2 Cl 0.1669(2) 0.8445(2) 0.03900(13) 0.0300(4) Uani 1 d . . .
Cl3 Cl 0.5476(2) 0.7378(2) 0.04696(14) 0.0387(5) Uani 1 d . . .
C17 C 0.3209(9) 0.7643(9) 0.1216(5) 0.0362(18) Uani 1 d . . .
H17A H 0.3010 0.8365 0.1723 0.043 Uiso 1 calc . . R
H17B H 0.2969 0.6605 0.1643 0.043 Uiso 1 calc . . R


_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 Cl1 2.3264(14) . ?
Pt1 O1 1.992(4) . ?
Pt1 N1 1.998(5) . ?
Pt1 N2 1.971(5) . ?
O1 C12 1.306(7) . ?
N1 C1 1.314(7) . ?
N1 C8 1.382(7) . ?
N2 C7 1.433(7) . ?
N2 C10 1.299(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.418(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.346(8) . ?
C3 H3 0.9500 . ?
C3 C9 1.408(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(9) . ?
C4 C9 1.411(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.407(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(8) . ?
C7 C8 1.409(8) . ?
C8 C9 1.414(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.427(8) . ?
C11 C12 1.425(8) . ?
C11 C16 1.422(8) . ?
C12 C13 1.425(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(8) . ?
C16 H16 0.9500 . ?
Cl2 C17 1.763(7) . ?
Cl3 C17 1.751(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pt1 Cl1 86.97(12) . . ?
O1 Pt1 N1 177.43(19) . . ?
N1 Pt1 Cl1 95.41(14) . . ?
N2 Pt1 Cl1 178.12(15) . . ?
N2 Pt1 O1 94.85(18) . . ?
N2 Pt1 N1 82.8(2) . . ?
C12 O1 Pt1 123.3(4) . . ?
C1 N1 Pt1 128.3(4) . . ?
C1 N1 C8 119.3(5) . . ?
C8 N1 Pt1 112.4(4) . . ?
C7 N2 Pt1 113.6(4) . . ?
C10 N2 Pt1 124.5(4) . . ?
C10 N2 C7 121.9(5) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(5) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C9 120.3(6) . . ?
C9 C3 H3 119.8 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C9 119.8(5) . . ?
C9 C4 H4 120.1 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(6) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 N2 126.4(5) . . ?
C6 C7 C8 120.1(5) . . ?
C8 C7 N2 113.5(5) . . ?
N1 C8 C7 117.7(5) . . ?
N1 C8 C9 121.3(5) . . ?
C7 C8 C9 121.0(5) . . ?
C3 C9 C4 124.3(5) . . ?
C3 C9 C8 117.4(5) . . ?
C4 C9 C8 118.2(6) . . ?
N2 C10 H10 116.9 . . ?
N2 C10 C11 126.2(5) . . ?
C11 C10 H10 116.9 . . ?
C12 C11 C10 124.5(5) . . ?
C16 C11 C10 116.2(5) . . ?
C16 C11 C12 119.3(5) . . ?
O1 C12 C11 126.7(5) . . ?
O1 C12 C13 116.4(5) . . ?
C13 C12 C11 116.9(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(6) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.2 . . ?
C15 C16 C11 121.7(6) . . ?
C15 C16 H16 119.2 . . ?
Cl2 C17 H17A 109.2 . . ?
Cl2 C17 H17B 109.2 . . ?
Cl3 C17 Cl2 112.1(4) . . ?
Cl3 C17 H17A 109.2 . . ?
Cl3 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PtL6Cl_16srv140
_database_code_depnum_ccdc_archive 'CCDC 1943275'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2016-04-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H12 Cl N3 O Pt, C3 H7 N O'
_chemical_formula_sum            'C16 H19 Cl N4 O2 Pt'
_chemical_formula_weight         529.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.4735(9)
_cell_length_b                   14.4419(9)
_cell_length_c                   8.3539(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.170(2)
_cell_angle_gamma                90.00
_cell_volume                     1736.06(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.83
_exptl_absorpt_coefficient_mu    8.253
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0767 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7020.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (25 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21653
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.00
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker SMART CCD 6000'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Bruker Monocap'
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3543
_reflns_number_total             4619
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.646
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+1.9000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0720
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12),
 C14(H14)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.194564(13) 0.396590(13) 0.17550(2) 0.01406(6) Uani 1 d . . .
Cl1 Cl 0.16636(9) 0.55191(9) 0.21481(16) 0.0209(3) Uani 1 d . . .
O1 O 0.2985(3) 0.4348(3) 0.0542(4) 0.0202(8) Uani 1 d . . .
N1 N 0.0916(3) 0.3482(3) 0.2926(5) 0.0158(9) Uani 1 d . . .
N2 N 0.1529(3) 0.2095(3) 0.2142(5) 0.0170(9) Uani 1 d . . .
H2 H 0.1555 0.1487 0.2099 0.020 Uiso 1 calc . . R
N3 N 0.2145(3) 0.2644(3) 0.1432(5) 0.0149(9) Uani 1 d . . .
C1 C 0.0878(4) 0.2538(4) 0.2913(6) 0.0164(10) Uani 1 d . . .
C2 C 0.0203(4) 0.2052(4) 0.3638(6) 0.0174(11) Uani 1 d . . .
H2A H 0.0181 0.1395 0.3604 0.021 Uiso 1 calc . . R
C3 C -0.0427(4) 0.2548(4) 0.4403(6) 0.0211(12) Uani 1 d . . .
H3 H -0.0888 0.2232 0.4922 0.025 Uiso 1 calc . . R
C4 C -0.0397(4) 0.3520(4) 0.4424(6) 0.0195(11) Uani 1 d . . .
H4 H -0.0836 0.3870 0.4941 0.023 Uiso 1 calc . . R
C5 C 0.0278(3) 0.3946(4) 0.3684(6) 0.0152(10) Uani 1 d . . .
H5 H 0.0303 0.4603 0.3699 0.018 Uiso 1 calc . . R
C6 C 0.2775(4) 0.2267(4) 0.0662(6) 0.0179(11) Uani 1 d . . .
H6 H 0.2794 0.1610 0.0611 0.021 Uiso 1 calc . . R
C7 C 0.3449(3) 0.2777(3) -0.0120(6) 0.0156(10) Uani 1 d . . .
C8 C 0.3520(3) 0.3763(4) -0.0148(6) 0.0172(11) Uani 1 d . . .
C9 C 0.4214(4) 0.4154(4) -0.0991(6) 0.0177(11) Uani 1 d . . .
H9 H 0.4264 0.4809 -0.1028 0.021 Uiso 1 calc . . R
C10 C 0.4828(4) 0.3627(4) -0.1771(6) 0.0235(12) Uani 1 d . . .
C11 C 0.4757(4) 0.2663(4) -0.1702(6) 0.0208(12) Uani 1 d . . .
H11 H 0.5173 0.2289 -0.2226 0.025 Uiso 1 calc . . R
C12 C 0.4092(4) 0.2250(4) -0.0886(6) 0.0196(11) Uani 1 d . . .
H12 H 0.4065 0.1594 -0.0838 0.024 Uiso 1 calc . . R
C13 C 0.5542(4) 0.4085(4) -0.2683(7) 0.0303(14) Uani 1 d . . .
H13A H 0.5322 0.4093 -0.3834 0.045 Uiso 1 calc . . GR
H13B H 0.6128 0.3740 -0.2513 0.045 Uiso 1 calc . . GR
H13C H 0.5643 0.4722 -0.2298 0.045 Uiso 1 calc . . GR
O2 O 0.8179(3) 0.5301(2) 0.3252(5) 0.0259(9) Uani 1 d . . .
N4 N 0.7356(3) 0.4016(3) 0.2464(5) 0.0211(9) Uani 1 d . . .
C14 C 0.7963(4) 0.4687(4) 0.2258(6) 0.0197(11) Uani 1 d . . .
H14 H 0.8248 0.4692 0.1285 0.024 Uiso 1 calc . . R
C15 C 0.6878(4) 0.4000(4) 0.3915(6) 0.0284(13) Uani 1 d . . .
H15A H 0.7192 0.4420 0.4719 0.043 Uiso 1 calc . . GR
H15B H 0.6887 0.3369 0.4349 0.043 Uiso 1 calc . . GR
H15C H 0.6233 0.4201 0.3650 0.043 Uiso 1 calc . . GR
C16 C 0.7117(5) 0.3315(4) 0.1246(7) 0.0339(15) Uani 1 d . . .
H16A H 0.7417 0.3461 0.0280 0.051 Uiso 1 calc . . GR
H16B H 0.6441 0.3301 0.0973 0.051 Uiso 1 calc . . GR
H16C H 0.7330 0.2708 0.1661 0.051 Uiso 1 calc . . GR


_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 Cl1 2.3097(13) . ?
Pt1 O1 1.981(3) . ?
Pt1 N1 1.995(4) . ?
Pt1 N3 1.953(4) . ?
O1 C8 1.320(6) . ?
N1 C1 1.365(6) . ?
N1 C5 1.352(6) . ?
N2 H2 0.8800 . ?
N2 N3 1.375(6) . ?
N2 C1 1.357(6) . ?
N3 C6 1.292(6) . ?
C1 C2 1.392(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.370(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.358(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.435(7) . ?
C7 C8 1.427(7) . ?
C7 C12 1.408(7) . ?
C8 C9 1.406(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(7) . ?
C10 C11 1.398(8) . ?
C10 C13 1.502(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(7) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O2 C14 1.231(6) . ?
N4 C14 1.332(7) . ?
N4 C15 1.458(7) . ?
N4 C16 1.452(7) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O1 Pt1 Cl1 87.57(11) . . ?
O1 Pt1 N1 175.64(16) . . ?
N1 Pt1 Cl1 96.77(13) . . ?
N3 Pt1 Cl1 178.25(13) . . ?
N3 Pt1 O1 94.04(16) . . ?
N3 Pt1 N1 81.62(17) . . ?
C8 O1 Pt1 123.9(3) . . ?
C1 N1 Pt1 112.2(3) . . ?
C5 N1 Pt1 129.7(4) . . ?
C5 N1 C1 118.0(4) . . ?
N3 N2 H2 121.7 . . ?
C1 N2 H2 121.7 . . ?
C1 N2 N3 116.6(4) . . ?
N2 N3 Pt1 113.1(3) . . ?
C6 N3 Pt1 127.1(4) . . ?
C6 N3 N2 119.8(4) . . ?
N1 C1 C2 122.0(5) . . ?
N2 C1 N1 116.4(5) . . ?
N2 C1 C2 121.6(5) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 C1 118.2(5) . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(5) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N3 C6 H6 117.9 . . ?
N3 C6 C7 124.1(5) . . ?
C7 C6 H6 117.9 . . ?
C8 C7 C6 124.9(5) . . ?
C12 C7 C6 116.4(5) . . ?
C12 C7 C8 118.7(5) . . ?
O1 C8 C7 125.9(5) . . ?
O1 C8 C9 116.5(5) . . ?
C9 C8 C7 117.7(5) . . ?
C8 C9 H9 118.5 . . ?
C10 C9 C8 123.0(5) . . ?
C10 C9 H9 118.5 . . ?
C9 C10 C11 118.3(5) . . ?
C9 C10 C13 120.5(5) . . ?
C11 C10 C13 121.2(5) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 N4 C15 119.8(5) . . ?
C14 N4 C16 121.9(5) . . ?
C16 N4 C15 118.2(5) . . ?
O2 C14 N4 124.0(5) . . ?
O2 C14 H14 118.0 . . ?
N4 C14 H14 118.0 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.88 1.79 2.651(6) 167.1 2_645

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
N1 C1 N2 N3 -1.1(7) . . . . ?
C1 N2 N3 Pt1 1.3(5) . . . . ?
C1 N2 N3 C6 -179.2(4) . . . . ?
C2 C1 N2 N3 178.3(4) . . . . ?
C7 C6 N3 Pt1 -0.6(7) . . . . ?
C7 C6 N3 N2 180.0(4) . . . . ?
C8 C7 C6 N3 0.4(8) . . . . ?
C12 C7 C6 N3 179.3(5) . . . . ?
C15 N4 C14 O2 2.2(8) . . . . ?
C16 N4 C14 O2 179.2(5) . . . . ?

####################################################################### 
# 
# 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_PtL1CCAr_16srv273
_database_code_depnum_ccdc_archive 'CCDC 1943274'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2016-07-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H14 F6 N2 O Pt, 2(C2 H6 O S)'
_chemical_formula_sum            'C30 H26 F6 N2 O3 Pt S2'
_chemical_formula_weight         835.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5452(7)
_cell_length_b                   18.5441(7)
_cell_length_c                   9.7467(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0751(14)
_cell_angle_gamma                90
_cell_volume                     2989.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.614
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0623 before and 0.0523 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7146
_reflns_number_total             8719
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         8719
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0243
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²+3.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C4S \\sim S3-C6S \\sim S3-C5S \\sim S2-C3S
 with sigma of 0.005
 S3-O3S \\sim S2-O2S
 with sigma of 0.005
3. Others
 Fixed Sof: S2(0.4) O2S(0.4) C3S(0.4) H3SA(0.4) H3SB(0.4) H3SC(0.4) C4S(0.4)
 H4SA(0.4) H4SB(0.4) H4SC(0.4) S3(0.6) O3S(0.6) C5S(0.6) H5SA(0.6) H5SB(0.6)
 H5SC(0.6) C6S(0.6) H6SA(0.6) H6SB(0.6) H6SC(0.6)
4.a Riding coordinates:
 C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C5S(H5SA,H5SB,H5SC), C6S(H6SA,H6SB,
 H6SC)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C22(H22), C24(H24)
4.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.04409(2) 0.45696(2) 0.64824(2) 0.01134(3) Uani 1 1 d . . . . .
F1 F 0.45390(10) 0.62555(9) 0.43564(17) 0.0321(4) Uani 1 1 d . . . . .
F2 F 0.48665(12) 0.67928(9) 0.62290(19) 0.0395(5) Uani 1 1 d . . . . .
F3 F 0.56433(10) 0.59774(9) 0.54219(18) 0.0332(4) Uani 1 1 d . . . . .
F4 F 0.47683(12) 0.33827(9) 0.84096(19) 0.0396(5) Uani 1 1 d . . . . .
F5 F 0.46268(12) 0.40748(11) 1.01308(18) 0.0447(5) Uani 1 1 d . . . . .
F6 F 0.56725(11) 0.41720(12) 0.8889(2) 0.0589(7) Uani 1 1 d . . . . .
O1 O 0.08074(10) 0.38856(9) 0.50389(17) 0.0173(4) Uani 1 1 d . . . . .
N1 N -0.00058(12) 0.52241(10) 0.7901(2) 0.0131(4) Uani 1 1 d . . . . .
N2 N -0.07334(12) 0.43072(10) 0.6234(2) 0.0126(4) Uani 1 1 d . . . . .
C1 C 0.03967(16) 0.56788(13) 0.8710(3) 0.0170(5) Uani 1 1 d . . . . .
H1 H 0.0965 0.5723 0.8612 0.020 Uiso 1 1 calc R . . . .
C2 C 0.00116(17) 0.60972(14) 0.9705(3) 0.0209(6) Uani 1 1 d . . . . .
H2 H 0.0319 0.6422 1.0261 0.025 Uiso 1 1 calc R . . . .
C3 C -0.08010(17) 0.60388(13) 0.9876(3) 0.0198(6) Uani 1 1 d . . . . .
H3 H -0.1063 0.6318 1.0553 0.024 Uiso 1 1 calc R . . . .
C4 C -0.12495(16) 0.55579(13) 0.9035(3) 0.0174(5) Uani 1 1 d . . . . .
C5 C -0.08313(14) 0.51643(13) 0.8037(2) 0.0134(5) Uani 1 1 d . . . . .
C6 C -0.12440(14) 0.46739(12) 0.7157(2) 0.0148(5) Uani 1 1 d . . . . .
C7 C -0.20625(15) 0.45823(15) 0.7281(3) 0.0237(6) Uani 1 1 d . . . . .
H7 H -0.2345 0.4256 0.6695 0.028 Uiso 1 1 calc R . . . .
C8 C -0.24802(17) 0.49730(15) 0.8278(3) 0.0277(6) Uani 1 1 d . . . . .
H8 H -0.3047 0.4907 0.8357 0.033 Uiso 1 1 calc R . . . .
C9 C -0.20911(16) 0.54461(15) 0.9136(3) 0.0254(6) Uani 1 1 d . . . . .
H9 H -0.2388 0.5702 0.9806 0.030 Uiso 1 1 calc R . . . .
C10 C -0.10160(15) 0.38716(13) 0.5298(2) 0.0155(5) Uani 1 1 d . . . . .
H10 H -0.1587 0.3830 0.5209 0.019 Uiso 1 1 calc R . . . .
C11 C -0.05407(15) 0.34525(13) 0.4397(2) 0.0154(5) Uani 1 1 d . . . . .
C12 C 0.03177(16) 0.34670(13) 0.4330(2) 0.0165(5) Uani 1 1 d . . . . .
C13 C 0.06880(17) 0.29811(14) 0.3407(3) 0.0208(6) Uani 1 1 d . . . . .
H13 H 0.1261 0.2974 0.3351 0.025 Uiso 1 1 calc R . . . .
C14 C 0.02406(19) 0.25215(15) 0.2595(3) 0.0273(7) Uani 1 1 d . . . . .
H14 H 0.0508 0.2203 0.1990 0.033 Uiso 1 1 calc R . . . .
C15 C -0.06034(19) 0.25143(15) 0.2646(3) 0.0266(6) Uani 1 1 d . . . . .
H15 H -0.0909 0.2195 0.2078 0.032 Uiso 1 1 calc R . . . .
C16 C -0.09825(17) 0.29731(14) 0.3524(3) 0.0220(6) Uani 1 1 d . . . . .
H16 H -0.1556 0.2972 0.3552 0.026 Uiso 1 1 calc R . . . .
C17 C 0.15817(15) 0.48357(13) 0.6774(3) 0.0163(5) Uani 1 1 d . . . . .
C18 C 0.22950(16) 0.49697(14) 0.6909(3) 0.0196(5) Uani 1 1 d . . . . .
C19 C 0.31568(15) 0.50341(14) 0.7039(3) 0.0169(5) Uani 1 1 d . . . . .
C20 C 0.35867(15) 0.55567(13) 0.6300(3) 0.0183(5) Uani 1 1 d . . . . .
H20 H 0.3302 0.5891 0.5732 0.022 Uiso 1 1 calc R . . . .
C21 C 0.44245(16) 0.55850(13) 0.6397(3) 0.0182(5) Uani 1 1 d . . . . .
C22 C 0.48568(16) 0.51100(14) 0.7223(3) 0.0194(5) Uani 1 1 d . . . . .
H22 H 0.5430 0.5136 0.7288 0.023 Uiso 1 1 calc R . . . .
C23 C 0.44348(15) 0.45962(15) 0.7952(3) 0.0185(5) Uani 1 1 d . . . . .
C24 C 0.36018(14) 0.45529(14) 0.7868(2) 0.0175(5) Uani 1 1 d . . . . .
H24 H 0.3328 0.4194 0.8377 0.021 Uiso 1 1 calc R . . . .
C25 C 0.48643(17) 0.61489(15) 0.5608(3) 0.0253(6) Uani 1 1 d . . . . .
C26 C 0.48758(17) 0.40568(17) 0.8832(3) 0.0273(6) Uani 1 1 d . . . . .
S1 S 0.25451(4) 0.22298(4) 0.58935(7) 0.02415(15) Uani 1 1 d . . . . .
O1S O 0.27014(13) 0.20019(10) 0.44432(19) 0.0285(5) Uani 1 1 d . . . . .
C1S C 0.25742(19) 0.31845(14) 0.5962(3) 0.0297(7) Uani 1 1 d . . . . .
H1SA H 0.3087 0.3356 0.5596 0.045 Uiso 1 1 calc GR . . . .
H1SB H 0.2527 0.3343 0.6916 0.045 Uiso 1 1 calc GR . . . .
H1SC H 0.2125 0.3382 0.5412 0.045 Uiso 1 1 calc GR . . . .
C2S C 0.3454(2) 0.20742(19) 0.6835(3) 0.0457(9) Uani 1 1 d . . . . .
H2SA H 0.3549 0.1554 0.6913 0.069 Uiso 1 1 calc GR . . . .
H2SB H 0.3412 0.2284 0.7753 0.069 Uiso 1 1 calc GR . . . .
H2SC H 0.3906 0.2299 0.6358 0.069 Uiso 1 1 calc GR . . . .
S2 S 0.31187(11) 0.76431(10) 0.4860(2) 0.0311(4) Uani 0.4 1 d D . P A 1
O2S O 0.2695(3) 0.6937(2) 0.4280(6) 0.0222(12) Uiso 0.4 1 d D . P A 1
C3S C 0.3679(5) 0.7836(4) 0.3326(6) 0.0290(17) Uiso 0.4 1 d D . P A 1
H3SA H 0.4094 0.7480 0.3220 0.044 Uiso 0.4 1 d R . P A 1
H3SB H 0.3922 0.8305 0.3407 0.044 Uiso 0.4 1 d R . P A 1
H3SC H 0.3320 0.7827 0.2540 0.044 Uiso 0.4 1 d R . P A 1
C4S C 0.2344(5) 0.8312(4) 0.4441(11) 0.030(3) Uiso 0.4 1 d D . P A 1
H4SA H 0.2170 0.8256 0.3502 0.045 Uiso 0.4 1 d R . P A 1
H4SB H 0.2563 0.8787 0.4572 0.045 Uiso 0.4 1 d R . P A 1
H4SC H 0.1892 0.8247 0.5031 0.045 Uiso 0.4 1 d R . P A 1
S3 S 0.28125(8) 0.75759(8) 0.37156(15) 0.0372(3) Uani 0.6 1 d D . P B 2
O3S O 0.2750(2) 0.69494(18) 0.4811(4) 0.0305(9) Uiso 0.6 1 d D . P B 2
C5S C 0.3849(2) 0.7881(3) 0.3875(6) 0.0365(13) Uiso 0.6 1 d D . P B 2
H5SA H 0.3885 0.8371 0.3563 0.055 Uiso 0.6 1 d R . P B 2
H5SB H 0.4189 0.7580 0.3329 0.055 Uiso 0.6 1 d R . P B 2
H5SC H 0.4021 0.7854 0.4819 0.055 Uiso 0.6 1 d R . P B 2
C6S C 0.2428(4) 0.8317(3) 0.4765(7) 0.0330(18) Uiso 0.6 1 d D . P B 2
H6SA H 0.2668 0.8290 0.5668 0.049 Uiso 0.6 1 d R . P B 2
H6SB H 0.1852 0.8279 0.4825 0.049 Uiso 0.6 1 d R . P B 2
H6SC H 0.2566 0.8770 0.4352 0.049 Uiso 0.6 1 d R . P B 2


_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 O1 1.9970(16) . ?
Pt1 N1 1.9925(19) . ?
Pt1 N2 2.013(2) . ?
Pt1 C17 1.966(3) . ?
F1 C25 1.339(3) . ?
F2 C25 1.339(3) . ?
F3 C25 1.343(3) . ?
F4 C26 1.327(3) . ?
F5 C26 1.339(3) . ?
F6 C26 1.335(3) . ?
O1 C12 1.309(3) . ?
N1 C1 1.325(3) . ?
N1 C5 1.379(3) . ?
N2 C6 1.419(3) . ?
N2 C10 1.299(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.405(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.362(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(4) . ?
C4 C5 1.408(3) . ?
C4 C9 1.413(4) . ?
C5 C6 1.417(3) . ?
C6 C7 1.372(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.421(3) . ?
C11 C12 1.423(4) . ?
C11 C16 1.423(3) . ?
C12 C13 1.421(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.211(4) . ?
C18 C19 1.434(4) . ?
C19 C20 1.409(4) . ?
C19 C24 1.403(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 C22 1.384(4) . ?
C21 C25 1.495(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 C24 1.381(3) . ?
C23 C26 1.498(4) . ?
C24 H24 0.9500 . ?
S1 O1S 1.5024(19) . ?
S1 C1S 1.772(3) . ?
S1 C2S 1.771(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
S2 O2S 1.585(4) . ?
S2 C3S 1.810(4) . ?
S2 C4S 1.825(4) . ?
C3S H3SA 0.9601 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C4S H4SA 0.9599 . ?
C4S H4SB 0.9599 . ?
C4S H4SC 0.9601 . ?
S3 O3S 1.582(3) . ?
S3 C5S 1.809(4) . ?
S3 C6S 1.834(4) . ?
C5S H5SA 0.9601 . ?
C5S H5SB 0.9601 . ?
C5S H5SC 0.9600 . ?
C6S H6SA 0.9599 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?

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
O1 Pt1 N2 93.83(8) . . ?
N1 Pt1 O1 175.83(8) . . ?
N1 Pt1 N2 82.01(8) . . ?
C17 Pt1 O1 87.59(9) . . ?
C17 Pt1 N1 96.57(9) . . ?
C17 Pt1 N2 178.47(9) . . ?
C12 O1 Pt1 123.72(16) . . ?
C1 N1 Pt1 127.70(18) . . ?
C1 N1 C5 118.8(2) . . ?
C5 N1 Pt1 113.48(16) . . ?
C6 N2 Pt1 113.13(15) . . ?
C10 N2 Pt1 124.66(17) . . ?
C10 N2 C6 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(2) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C9 118.0(2) . . ?
C9 C4 C3 124.0(2) . . ?
N1 C5 C4 121.7(2) . . ?
N1 C5 C6 117.4(2) . . ?
C4 C5 C6 120.9(2) . . ?
C5 C6 N2 113.9(2) . . ?
C7 C6 N2 126.6(2) . . ?
C7 C6 C5 119.4(2) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
N2 C10 H10 117.3 . . ?
N2 C10 C11 125.3(2) . . ?
C11 C10 H10 117.3 . . ?
C10 C11 C12 125.6(2) . . ?
C10 C11 C16 115.3(2) . . ?
C12 C11 C16 119.1(2) . . ?
O1 C12 C11 126.5(2) . . ?
O1 C12 C13 116.1(2) . . ?
C13 C12 C11 117.4(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15 120.5 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.8(3) . . ?
C15 C16 H16 119.1 . . ?
C18 C17 Pt1 176.5(2) . . ?
C17 C18 C19 172.8(3) . . ?
C20 C19 C18 121.5(2) . . ?
C24 C19 C18 120.5(2) . . ?
C24 C19 C20 117.9(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C25 119.1(2) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 C25 119.6(2) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 C26 120.5(2) . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 C26 118.0(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
F1 C25 F2 106.1(2) . . ?
F1 C25 F3 106.4(2) . . ?
F1 C25 C21 112.4(2) . . ?
F2 C25 F3 106.1(2) . . ?
F2 C25 C21 112.8(2) . . ?
F3 C25 C21 112.4(2) . . ?
F4 C26 F5 105.9(2) . . ?
F4 C26 F6 106.9(3) . . ?
F4 C26 C23 113.0(2) . . ?
F5 C26 C23 111.7(2) . . ?
F6 C26 F5 106.1(2) . . ?
F6 C26 C23 112.8(2) . . ?
O1S S1 C1S 108.15(13) . . ?
O1S S1 C2S 106.38(14) . . ?
C2S S1 C1S 96.96(16) . . ?
S1 C1S H1SA 109.5 . . ?
S1 C1S H1SB 109.5 . . ?
S1 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S S2 C3S 95.7(3) . . ?
O2S S2 C4S 100.2(4) . . ?
C3S S2 C4S 92.8(4) . . ?
S2 C3S H3SA 109.3 . . ?
S2 C3S H3SB 109.4 . . ?
S2 C3S H3SC 109.7 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
S2 C4S H4SA 109.7 . . ?
S2 C4S H4SB 109.4 . . ?
S2 C4S H4SC 109.4 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
O3S S3 C5S 104.2(3) . . ?
O3S S3 C6S 98.4(3) . . ?
C5S S3 C6S 93.2(3) . . ?
S3 C5S H5SA 109.5 . . ?
S3 C5S H5SB 109.6 . . ?
S3 C5S H5SC 109.3 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
S3 C6S H6SA 109.3 . . ?
S3 C6S H6SB 109.6 . . ?
S3 C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?

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 C6 N2 Pt1 1.7(2) . . . . ?
C5 C6 N2 C10 -175.7(2) . . . . ?
C7 C6 N2 Pt1 -176.6(2) . . . . ?
C7 C6 N2 C10 6.0(4) . . . . ?
C11 C10 N2 Pt1 7.0(3) . . . . ?
C11 C10 N2 C6 -175.9(2) . . . . ?
C12 C11 C10 N2 -3.1(4) . . . . ?
C16 C11 C10 N2 175.5(2) . . . . ?
C20 C21 C25 F1 -39.3(3) . . . . ?
C20 C21 C25 F2 80.7(3) . . . . ?
C20 C21 C25 F3 -159.3(2) . . . . ?
C22 C21 C25 F1 141.7(2) . . . . ?
C22 C21 C25 F2 -98.3(3) . . . . ?
C22 C21 C25 F3 21.6(3) . . . . ?
C22 C23 C26 F4 -116.7(3) . . . . ?
C22 C23 C26 F5 124.0(3) . . . . ?
C22 C23 C26 F6 4.6(4) . . . . ?
C24 C23 C26 F4 61.8(3) . . . . ?
C24 C23 C26 F5 -57.5(3) . . . . ?
C24 C23 C26 F6 -176.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_PtL8Cl_15srv223
_database_code_depnum_ccdc_archive 'CCDC 1943276'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-08-11
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H9 Cl N4 O3 Pt, C2 H6 O S'
_chemical_formula_sum            'C14 H15 Cl N4 O4 Pt S'
_chemical_formula_weight         565.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0662(2)
_cell_length_b                   23.0266(5)
_cell_length_c                   11.1435(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.773(2)
_cell_angle_gamma                90.00
_cell_volume                     1736.02(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      2.60
_exptl_absorpt_coefficient_mu    8.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.6454.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34017
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.60
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'IMuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3937
_reflns_number_total             4619
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.474
_refine_diff_density_min         -3.147
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.204
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+4.5700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0749
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.71749(3) 0.576420(8) 0.636681(18) 0.01338(6) Uani 1 d . . .
Cl1 Cl 0.7655(2) 0.60624(6) 0.83978(11) 0.0212(3) Uani 1 d . . .
O1 O 0.8418(5) 0.50105(15) 0.7043(3) 0.0157(7) Uani 1 d . . .
O2 O 0.8871(7) 0.30566(19) 0.3242(4) 0.0363(11) Uani 1 d . . .
O3 O 1.0334(7) 0.26506(18) 0.5007(4) 0.0386(11) Uani 1 d . . .
N1 N 0.6660(6) 0.55348(18) 0.4616(4) 0.0132(8) Uani 1 d . . .
N2 N 0.5803(6) 0.59644(18) 0.3782(4) 0.0165(9) Uani 1 d . . .
H2 H 0.5476 0.5912 0.2965 0.020 Uiso 1 calc . . R
N3 N 0.5972(6) 0.65011(17) 0.5560(4) 0.0135(9) Uani 1 d . . .
N4 N 0.9488(7) 0.3062(2) 0.4392(5) 0.0229(10) Uani 1 d . . .
C1 C 0.5495(7) 0.6475(2) 0.4302(5) 0.0149(10) Uani 1 d . . .
C2 C 0.4748(8) 0.6961(2) 0.3545(5) 0.0223(12) Uani 1 d . . .
H2A H 0.4436 0.6940 0.2658 0.027 Uiso 1 calc . . R
C3 C 0.4485(8) 0.7469(2) 0.4133(6) 0.0267(13) Uani 1 d . . .
H3 H 0.4019 0.7808 0.3652 0.032 Uiso 1 calc . . R
C4 C 0.4902(9) 0.7483(2) 0.5428(5) 0.0255(13) Uani 1 d . . .
H4 H 0.4669 0.7827 0.5835 0.031 Uiso 1 calc . . R
C5 C 0.5652(8) 0.7000(2) 0.6116(5) 0.0192(11) Uani 1 d . . .
H5 H 0.5955 0.7014 0.7003 0.023 Uiso 1 calc . . R
C6 C 0.7047(7) 0.5037(2) 0.4206(5) 0.0145(10) Uani 1 d . . .
H6 H 0.6675 0.4979 0.3325 0.017 Uiso 1 calc . . R
C7 C 0.8006(7) 0.4565(2) 0.4999(5) 0.0154(10) Uani 1 d . . .
C8 C 0.8300(7) 0.4058(2) 0.4380(5) 0.0157(10) Uani 1 d . . .
H8 H 0.7857 0.4041 0.3491 0.019 Uiso 1 calc . . R
C9 C 0.9228(8) 0.3587(2) 0.5056(5) 0.0205(12) Uani 1 d . . .
C10 C 0.9937(8) 0.3598(2) 0.6355(5) 0.0201(11) Uani 1 d . . .
H10 H 1.0594 0.3270 0.6803 0.024 Uiso 1 calc . . R
C11 C 0.9676(8) 0.4089(2) 0.6978(5) 0.0191(11) Uani 1 d . . .
H11 H 1.0186 0.4100 0.7865 0.023 Uiso 1 calc . . R
C12 C 0.8662(7) 0.4583(2) 0.6337(5) 0.0138(10) Uani 1 d . . .
S1 S 0.7167(2) 0.41670(6) -0.05306(13) 0.0242(3) Uani 1 d . . .
O4 O 0.5069(6) 0.42543(18) -0.1398(4) 0.0312(10) Uani 1 d . . .
C1S C 0.6910(10) 0.3672(3) 0.0616(7) 0.0365(16) Uani 1 d . . .
H1SA H 0.5944 0.3822 0.1017 0.055 Uiso 1 calc . . GR
H1SB H 0.8189 0.3621 0.1249 0.055 Uiso 1 calc . . GR
H1SC H 0.6453 0.3297 0.0221 0.055 Uiso 1 calc . . GR
C2S C 0.7689(10) 0.4799(3) 0.0414(6) 0.0371(17) Uani 1 d . . .
H2SA H 0.7809 0.5133 -0.0104 0.056 Uiso 1 calc . . GR
H2SB H 0.8932 0.4746 0.1079 0.056 Uiso 1 calc . . GR
H2SC H 0.6615 0.4869 0.0790 0.056 Uiso 1 calc . . GR


_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 Cl1 2.2947(12) . ?
Pt1 O1 1.993(3) . ?
Pt1 N1 1.951(4) . ?
Pt1 N3 1.992(4) . ?
O1 C12 1.302(6) . ?
O2 N4 1.229(6) . ?
O3 N4 1.220(6) . ?
N1 N2 1.373(6) . ?
N1 C6 1.291(6) . ?
N2 H2 0.8800 . ?
N2 C1 1.357(7) . ?
N3 C1 1.346(6) . ?
N3 C5 1.354(6) . ?
N4 C9 1.457(7) . ?
C1 C2 1.408(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.378(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.442(7) . ?
C7 C8 1.400(7) . ?
C7 C12 1.428(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(7) . ?
C9 C10 1.388(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.423(7) . ?
S1 O4 1.531(4) . ?
S1 C1S 1.761(6) . ?
S1 C2S 1.772(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

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
O1 Pt1 Cl1 87.94(10) . . ?
N1 Pt1 Cl1 177.33(12) . . ?
N1 Pt1 O1 94.42(16) . . ?
N1 Pt1 N3 81.22(17) . . ?
N3 Pt1 Cl1 96.46(12) . . ?
N3 Pt1 O1 175.38(15) . . ?
C12 O1 Pt1 123.4(3) . . ?
N2 N1 Pt1 113.6(3) . . ?
C6 N1 Pt1 126.6(4) . . ?
C6 N1 N2 119.7(4) . . ?
N1 N2 H2 122.3 . . ?
C1 N2 N1 115.4(4) . . ?
C1 N2 H2 122.3 . . ?
C1 N3 Pt1 112.3(3) . . ?
C1 N3 C5 119.3(4) . . ?
C5 N3 Pt1 128.5(4) . . ?
O2 N4 C9 118.6(5) . . ?
O3 N4 O2 123.1(5) . . ?
O3 N4 C9 118.2(5) . . ?
N2 C1 C2 120.8(5) . . ?
N3 C1 N2 117.4(4) . . ?
N3 C1 C2 121.8(5) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(5) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
N3 C5 C4 121.5(5) . . ?
N3 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
N1 C6 H6 117.9 . . ?
N1 C6 C7 124.2(5) . . ?
C7 C6 H6 117.9 . . ?
C8 C7 C6 115.9(5) . . ?
C8 C7 C12 119.3(5) . . ?
C12 C7 C6 124.8(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(5) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 N4 119.1(5) . . ?
C8 C9 C10 121.9(5) . . ?
C10 C9 N4 119.0(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(5) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
O1 C12 C7 126.4(5) . . ?
O1 C12 C11 115.9(5) . . ?
C11 C12 C7 117.7(5) . . ?
O4 S1 C1S 105.0(3) . . ?
O4 S1 C2S 105.4(3) . . ?
C1S S1 C2S 98.5(3) . . ?
S1 C1S H1SA 109.5 . . ?
S1 C1S H1SB 109.5 . . ?
S1 C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.88 1.72 2.597(6) 174.7 3_665

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
N3 C1 N2 N1 -2.8(7) . . . . ?
C1 N2 N1 Pt1 1.3(5) . . . . ?
C2 C1 N2 N1 175.7(4) . . . . ?
C6 N1 N2 C1 -178.6(4) . . . . ?
C7 C6 N1 Pt1 -2.2(7) . . . . ?
C7 C6 N1 N2 177.7(4) . . . . ?
C8 C7 C6 N1 -180.0(5) . . . . ?
C8 C9 N4 O2 0.2(8) . . . . ?
C8 C9 N4 O3 179.2(5) . . . . ?
C10 C9 N4 O2 -179.4(5) . . . . ?
C10 C9 N4 O3 -0.4(8) . . . . ?
C12 C7 C6 N1 -0.2(8) . . . . ?

####################################################################### 
# 
# 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_PtL14Cl_15srv096
_database_code_depnum_ccdc_archive 'CCDC 1943278'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-04-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H12 Cl N3 O Pt'
_chemical_formula_sum            'C13 H12 Cl N3 O Pt'
_chemical_formula_weight         456.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.1945(5)
_cell_length_b                   9.5950(4)
_cell_length_c                   12.2845(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.6722(14)
_cell_angle_gamma                90.00
_cell_volume                     1270.44(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.59
_cell_measurement_theta_min      2.73
_exptl_absorpt_coefficient_mu    11.248
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0907 before and 0.0390 after correction.
The Ratio of minimum to maximum transmission is 0.7520.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27170
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.73
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3430
_reflns_number_total             3706
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00175(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0142
_refine_ls_R_factor_gt           0.0114
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0030P)²+0.9500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0232
_refine_ls_wR_factor_ref         0.0240
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.114289(6) 0.576475(6) 0.700633(5) 0.00972(2) Uani 1 d . . .
Cl1 Cl 0.13914(4) 0.42854(4) 0.85294(3) 0.01553(8) Uani 1 d . . .
O1 O 0.29508(11) 0.60845(13) 0.75424(10) 0.0155(2) Uani 1 d . . .
N1 N -0.06786(13) 0.55174(14) 0.63903(12) 0.0119(3) Uani 1 d . . .
N2 N -0.03473(12) 0.70131(15) 0.50283(11) 0.0117(3) Uani 1 d . . .
N3 N 0.08784(13) 0.69653(14) 0.56798(11) 0.0106(3) Uani 1 d . . .
C1 C -0.11670(15) 0.62377(18) 0.54262(14) 0.0115(3) Uani 1 d . . .
C2 C -0.24344(16) 0.61572(19) 0.48682(15) 0.0161(3) Uani 1 d . . .
H2 H -0.2767 0.6646 0.4181 0.019 Uiso 1 calc . . R
C3 C -0.31844(17) 0.5360(2) 0.53333(17) 0.0208(4) Uani 1 d . . .
H3 H -0.4047 0.5301 0.4971 0.025 Uiso 1 calc . . R
C4 C -0.26855(18) 0.4633(2) 0.63374(17) 0.0208(4) Uani 1 d . . .
H4 H -0.3201 0.4085 0.6669 0.025 Uiso 1 calc . . R
C5 C -0.14428(17) 0.47259(19) 0.68330(15) 0.0165(3) Uani 1 d . . .
H5 H -0.1097 0.4222 0.7510 0.020 Uiso 1 calc . . R
C6 C -0.07000(16) 0.79726(19) 0.40847(14) 0.0166(3) Uani 1 d . . .
H6A H -0.0395 0.8908 0.4336 0.025 Uiso 1 calc . . GR
H6B H -0.1606 0.7993 0.3797 0.025 Uiso 1 calc . . GR
H6C H -0.0337 0.7665 0.3483 0.025 Uiso 1 calc . . GR
C7 C 0.17428(15) 0.76443(18) 0.53741(14) 0.0132(3) Uani 1 d . . .
H7 H 0.1502 0.8200 0.4711 0.016 Uiso 1 calc . . R
C8 C 0.30328(15) 0.76068(18) 0.59740(14) 0.0133(3) Uani 1 d . . .
C9 C 0.35660(16) 0.68455(18) 0.69808(14) 0.0138(3) Uani 1 d . . .
C10 C 0.48729(16) 0.6898(2) 0.74353(15) 0.0185(4) Uani 1 d . . .
H10 H 0.5247 0.6406 0.8112 0.022 Uiso 1 calc . . R
C11 C 0.56071(17) 0.7649(2) 0.69125(15) 0.0202(4) Uani 1 d . . .
H11 H 0.6480 0.7668 0.7235 0.024 Uiso 1 calc . . R
C12 C 0.50901(17) 0.8383(2) 0.59162(16) 0.0194(4) Uani 1 d . . .
H12 H 0.5607 0.8891 0.5558 0.023 Uiso 1 calc . . R
C13 C 0.38297(17) 0.83633(19) 0.54586(15) 0.0174(3) Uani 1 d . . .
H13 H 0.3479 0.8866 0.4781 0.021 Uiso 1 calc . . R


_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 Cl1 2.3047(4) . ?
Pt1 O1 1.9758(12) . ?
Pt1 N1 1.9883(14) . ?
Pt1 N3 1.9518(13) . ?
O1 C9 1.319(2) . ?
N1 C1 1.352(2) . ?
N1 C5 1.362(2) . ?
N2 N3 1.3899(19) . ?
N2 C1 1.370(2) . ?
N2 C6 1.449(2) . ?
N3 C7 1.303(2) . ?
C1 C2 1.401(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.362(3) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.434(2) . ?
C8 C9 1.422(2) . ?
C8 C13 1.424(2) . ?
C9 C10 1.419(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(2) . ?
C13 H13 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
O1 Pt1 Cl1 86.38(4) . . ?
O1 Pt1 N1 176.61(5) . . ?
N1 Pt1 Cl1 97.01(4) . . ?
N3 Pt1 Cl1 177.59(4) . . ?
N3 Pt1 O1 95.58(5) . . ?
N3 Pt1 N1 81.02(6) . . ?
C9 O1 Pt1 122.97(11) . . ?
C1 N1 Pt1 113.75(11) . . ?
C1 N1 C5 119.04(15) . . ?
C5 N1 Pt1 127.21(12) . . ?
N3 N2 C6 119.66(13) . . ?
C1 N2 N3 115.39(13) . . ?
C1 N2 C6 124.50(14) . . ?
N2 N3 Pt1 113.81(10) . . ?
C7 N3 Pt1 125.36(12) . . ?
C7 N3 N2 120.79(14) . . ?
N1 C1 N2 116.02(14) . . ?
N1 C1 C2 121.11(15) . . ?
N2 C1 C2 122.86(15) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.71(17) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.25(17) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.60(17) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 122.25(17) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7 117.9 . . ?
N3 C7 C8 124.24(15) . . ?
C8 C7 H7 117.9 . . ?
C9 C8 C7 126.02(15) . . ?
C9 C8 C13 118.85(15) . . ?
C13 C8 C7 115.06(15) . . ?
O1 C9 C8 125.70(15) . . ?
O1 C9 C10 116.25(15) . . ?
C10 C9 C8 118.04(16) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.16(17) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.03(17) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.34(17) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.58(17) . . ?
C12 C13 H13 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N2 N3 -0.7(2) . . . . ?
C1 N2 N3 Pt1 1.01(17) . . . . ?
C1 N2 N3 C7 178.91(15) . . . . ?
C2 C1 N2 N3 -179.34(15) . . . . ?
C2 C1 N2 C6 8.4(3) . . . . ?
C6 N2 N3 Pt1 173.66(12) . . . . ?
C6 N2 N3 C7 -8.4(2) . . . . ?
C6 N2 C1 N1 -172.93(15) . . . . ?
C8 C7 N3 Pt1 0.1(2) . . . . ?
C8 C7 N3 N2 -177.51(15) . . . . ?
C9 C8 C7 N3 -0.4(3) . . . . ?
C13 C8 C7 N3 176.60(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_PtL12Cl_15srv232
_database_code_depnum_ccdc_archive 'CCDC 1943277'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-09-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.09.07 svn.r3215 for OlexSys, GUI svn.r5088)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H12 Cl N3 O2 Pt, H2 O'
_chemical_formula_sum            'C13 H14 Cl N3 O3 Pt'
_chemical_formula_weight         490.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.5021(7)
_cell_length_b                   8.6034(7)
_cell_length_c                   10.4411(8)
_cell_angle_alpha                66.850(2)
_cell_angle_beta                 88.962(3)
_cell_angle_gamma                86.218(3)
_cell_volume                     700.68(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.52
_cell_measurement_theta_min      2.40
_exptl_absorpt_coefficient_mu    10.216
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.6149.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15145
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.40
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  '3-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec I\mS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                3789
_reflns_number_total             4080
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0070P)²+0.0900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0410
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.206611(11) 0.632192(11) 1.102651(10) 0.01096(3) Uani 1 d . . .
Cl1 Cl 0.16104(8) 0.79743(8) 1.22923(7) 0.01975(14) Uani 1 d . . .
O1 O 0.3414(2) 0.8100(2) 0.97789(19) 0.0142(4) Uani 1 d . . .
O2 O 0.6809(2) 0.8122(2) 0.5208(2) 0.0199(4) Uani 1 d . . .
N1 N 0.0751(3) 0.4445(3) 1.2185(2) 0.0121(4) Uani 1 d . . .
N2 N 0.1644(3) 0.3373(3) 1.0601(2) 0.0133(4) Uani 1 d . . .
H2 H 0.1717 0.2601 1.0242 0.016 Uiso 1 calc . . R
N3 N 0.2416(2) 0.4851(3) 1.0024(2) 0.0115(4) Uani 1 d . . .
C1 C 0.0770(3) 0.3170(3) 1.1741(3) 0.0135(5) Uani 1 d . . .
C2 C -0.0077(3) 0.1731(3) 1.2415(3) 0.0163(5) Uani 1 d . . .
H2A H -0.0054 0.0851 1.2081 0.020 Uiso 1 calc . . R
C3 C -0.0940(3) 0.1618(3) 1.3567(3) 0.0173(6) Uani 1 d . . .
H3 H -0.1516 0.0649 1.4048 0.021 Uiso 1 calc . . R
C4 C -0.0963(3) 0.2944(4) 1.4028(3) 0.0180(6) Uani 1 d . . .
H4 H -0.1560 0.2883 1.4822 0.022 Uiso 1 calc . . R
C5 C -0.0123(3) 0.4324(3) 1.3328(3) 0.0154(5) Uani 1 d . . .
H5 H -0.0147 0.5222 1.3644 0.019 Uiso 1 calc . . R
C6 C 0.3291(3) 0.5107(3) 0.8936(3) 0.0129(5) Uani 1 d . . .
H6 H 0.3370 0.4261 0.8562 0.016 Uiso 1 calc . . R
C7 C 0.4143(3) 0.6598(3) 0.8267(3) 0.0133(5) Uani 1 d . . .
C8 C 0.4191(3) 0.7954(3) 0.8699(3) 0.0128(5) Uani 1 d . . .
C9 C 0.5136(3) 0.9294(3) 0.7947(3) 0.0158(5) Uani 1 d . . .
H9 H 0.5202 1.0205 0.8237 0.019 Uiso 1 calc . . R
C10 C 0.5966(3) 0.9311(3) 0.6802(3) 0.0169(5) Uani 1 d . . .
H10 H 0.6589 1.0236 0.6310 0.020 Uiso 1 calc . . R
C11 C 0.5909(3) 0.7983(3) 0.6349(3) 0.0149(5) Uani 1 d . . .
C12 C 0.5012(3) 0.6642(3) 0.7078(3) 0.0139(5) Uani 1 d . . .
H12 H 0.4973 0.5732 0.6782 0.017 Uiso 1 calc . . R
C13 C 0.6643(4) 0.6886(4) 0.4642(3) 0.0237(6) Uani 1 d . . .
H13A H 0.7284 0.7155 0.3802 0.035 Uiso 1 calc . . GR
H13B H 0.5534 0.6884 0.4404 0.035 Uiso 1 calc . . GR
H13C H 0.6996 0.5766 0.5331 0.035 Uiso 1 calc . . GR
O1W O 0.1966(2) 0.1421(2) 0.9056(2) 0.0211(4) Uani 1 d . . .
H1WA H 0.2461 0.0432 0.9278 0.032 Uiso 1 d . . G
H1WB H 0.1038 0.1412 0.8721 0.032 Uiso 1 d . . G


_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 Cl1 2.3030(7) . ?
Pt1 O1 1.9903(18) . ?
Pt1 N1 1.994(2) . ?
Pt1 N3 1.941(2) . ?
O1 C8 1.340(3) . ?
O2 C11 1.374(3) . ?
O2 C13 1.420(3) . ?
N1 C1 1.347(3) . ?
N1 C5 1.367(3) . ?
N2 H2 0.8800 . ?
N2 N3 1.380(3) . ?
N2 C1 1.350(3) . ?
N3 C6 1.299(3) . ?
C1 C2 1.400(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.371(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.435(4) . ?
C7 C8 1.410(3) . ?
C7 C12 1.422(4) . ?
C8 C9 1.407(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(4) . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8699 . ?

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
O1 Pt1 Cl1 87.74(6) . . ?
O1 Pt1 N1 175.69(7) . . ?
N1 Pt1 Cl1 96.57(6) . . ?
N3 Pt1 Cl1 177.61(6) . . ?
N3 Pt1 O1 94.57(8) . . ?
N3 Pt1 N1 81.13(9) . . ?
C8 O1 Pt1 122.62(16) . . ?
C11 O2 C13 116.8(2) . . ?
C1 N1 Pt1 113.11(17) . . ?
C1 N1 C5 118.8(2) . . ?
C5 N1 Pt1 128.12(18) . . ?
N3 N2 H2 121.6 . . ?
C1 N2 H2 121.6 . . ?
C1 N2 N3 116.7(2) . . ?
N2 N3 Pt1 113.15(16) . . ?
C6 N3 Pt1 127.32(18) . . ?
C6 N3 N2 119.5(2) . . ?
N1 C1 N2 115.9(2) . . ?
N1 C1 C2 122.0(2) . . ?
N2 C1 C2 122.1(2) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 H5 119.2 . . ?
C4 C5 N1 121.5(3) . . ?
C4 C5 H5 119.2 . . ?
N3 C6 H6 118.2 . . ?
N3 C6 C7 123.6(2) . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C6 125.8(2) . . ?
C8 C7 C12 119.5(2) . . ?
C12 C7 C6 114.7(2) . . ?
O1 C8 C7 126.1(2) . . ?
O1 C8 C9 115.7(2) . . ?
C9 C8 C7 118.2(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
O2 C11 C10 115.8(2) . . ?
O2 C11 C12 125.1(2) . . ?
C12 C11 C10 119.0(2) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H1WA O1W H1WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O1W 0.88 1.89 2.748(3) 165.5 .
O1W H1WA O1 0.87 1.98 2.850(3) 175.1 1_545
O1W H1WB Cl1 0.87 2.44 3.296(2) 167.7 2_567

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
N1 C1 N2 N3 0.1(3) . . . . ?
C1 N2 N3 Pt1 0.4(3) . . . . ?
C1 N2 N3 C6 179.1(2) . . . . ?
C2 C1 N2 N3 179.6(2) . . . . ?
C7 C6 N3 Pt1 -1.3(4) . . . . ?
C7 C6 N3 N2 -179.8(2) . . . . ?
C8 C7 C6 N3 1.7(4) . . . . ?
C10 C11 O2 C13 -173.6(2) . . . . ?
C12 C7 C6 N3 -179.1(2) . . . . ?
C12 C11 O2 C13 8.2(4) . . . . ?

####################################################################### 
# 
# 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_PtL19Cl_16srv451
_database_code_depnum_ccdc_archive 'CCDC 1943280'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2016-11-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.24 svn.r3356 for OlexSys, GUI svn.r5267)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H14 Cl N3 O2 Pt'
_chemical_formula_sum            'C14 H14 Cl N3 O2 Pt'
_chemical_formula_weight         486.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3913(5)
_cell_length_b                   8.2576(5)
_cell_length_c                   19.9601(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.4713(19)
_cell_angle_gamma                90
_cell_volume                     1381.79(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8680
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    10.355
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1196 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.7389.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_colour_lustre     translucent
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3170
_reflns_number_total             4032
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         4032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0427
_refine_ls_wR_factor_ref         0.0461
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.23918(2) 0.87059(2) 0.47117(2) 0.00978(4) Uani 1 1 d . . . . .
Cl1 Cl 0.27480(12) 0.60220(11) 0.44271(5) 0.0196(2) Uani 1 1 d . . . . .
O1 O 0.0875(3) 0.8850(3) 0.39198(12) 0.0132(5) Uani 1 1 d . . . . .
O2 O 0.6458(3) 0.9249(3) 0.72991(13) 0.0198(6) Uani 1 1 d . . . . .
N1 N 0.3840(3) 0.8691(4) 0.55254(14) 0.0116(6) Uani 1 1 d . . . . .
N2 N 0.3008(4) 1.1362(4) 0.55727(15) 0.0127(6) Uani 1 1 d . . . . .
N3 N 0.2145(3) 1.0962(3) 0.49869(15) 0.0109(6) Uani 1 1 d . . . . .
C1 C 0.3895(4) 1.0135(4) 0.58612(18) 0.0102(7) Uani 1 1 d . . . . .
C2 C 0.4800(4) 1.0306(4) 0.64560(19) 0.0128(8) Uani 1 1 d . . . . .
H2 H 0.4834 1.1317 0.6683 0.015 Uiso 1 1 calc R . . . .
C3 C 0.5652(4) 0.9003(4) 0.67158(18) 0.0133(8) Uani 1 1 d . . . . .
C4 C 0.5622(4) 0.7530(4) 0.63634(19) 0.0137(8) Uani 1 1 d . . . . .
H4 H 0.6212 0.6620 0.6527 0.016 Uiso 1 1 calc R . . . .
C5 C 0.4715(4) 0.7445(4) 0.57758(19) 0.0136(8) Uani 1 1 d . . . . .
H5 H 0.4704 0.6455 0.5533 0.016 Uiso 1 1 calc R . . . .
C6 C 0.7368(5) 0.7929(5) 0.7587(2) 0.0187(9) Uani 1 1 d . . . . .
H6A H 0.7853 0.8263 0.8021 0.028 Uiso 1 1 calc GR . . . .
H6B H 0.8207 0.7623 0.7285 0.028 Uiso 1 1 calc GR . . . .
H6C H 0.6663 0.7001 0.7652 0.028 Uiso 1 1 calc GR . . . .
C7 C 0.2808(5) 1.2939(4) 0.5864(2) 0.0186(8) Uani 1 1 d . . . . .
H7A H 0.3038 1.3774 0.5533 0.028 Uiso 1 1 calc GR . . . .
H7B H 0.3543 1.3059 0.6256 0.028 Uiso 1 1 calc GR . . . .
H7C H 0.1708 1.3060 0.6002 0.028 Uiso 1 1 calc GR . . . .
C8 C 0.1283(4) 1.2031(4) 0.46638(18) 0.0110(7) Uani 1 1 d . . . . .
H8 H 0.1248 1.3090 0.4849 0.013 Uiso 1 1 calc R . . . .
C9 C 0.0382(4) 1.1744(4) 0.40519(18) 0.0116(8) Uani 1 1 d . . . . .
C10 C 0.0202(4) 1.0229(4) 0.37210(18) 0.0104(7) Uani 1 1 d . . . . .
C11 C -0.0787(4) 1.0164(5) 0.31362(19) 0.0154(8) Uani 1 1 d . . . . .
H11 H -0.0930 0.9160 0.2910 0.018 Uiso 1 1 calc R . . . .
C12 C -0.1555(4) 1.1517(5) 0.2883(2) 0.0184(9) Uani 1 1 d . . . . .
H12 H -0.2220 1.1433 0.2487 0.022 Uiso 1 1 calc R . . . .
C13 C -0.1369(5) 1.3001(5) 0.3200(2) 0.0196(9) Uani 1 1 d . . . . .
H13 H -0.1901 1.3934 0.3024 0.023 Uiso 1 1 calc R . . . .
C14 C -0.0412(4) 1.3105(5) 0.3768(2) 0.0158(8) Uani 1 1 d . . . . .
H14 H -0.0274 1.4129 0.3980 0.019 Uiso 1 1 calc R . . . .


_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 Cl1 2.3105(9) . ?
Pt1 O1 1.989(2) . ?
Pt1 N1 1.986(3) . ?
Pt1 N3 1.956(3) . ?
O1 C10 1.325(4) . ?
O2 C3 1.336(4) . ?
O2 C6 1.437(5) . ?
N1 C1 1.368(5) . ?
N1 C5 1.347(4) . ?
N2 N3 1.389(4) . ?
N2 C1 1.369(4) . ?
N2 C7 1.439(5) . ?
N3 C8 1.296(4) . ?
C1 C2 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(5) . ?
C3 C4 1.405(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.428(5) . ?
C9 C10 1.420(5) . ?
C9 C14 1.413(5) . ?
C10 C11 1.404(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(5) . ?
C14 H14 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
O1 Pt1 Cl1 86.97(8) . . ?
N1 Pt1 Cl1 96.54(9) . . ?
N1 Pt1 O1 176.28(11) . . ?
N3 Pt1 Cl1 177.60(9) . . ?
N3 Pt1 O1 95.42(11) . . ?
N3 Pt1 N1 81.07(13) . . ?
C10 O1 Pt1 122.7(2) . . ?
C3 O2 C6 118.2(3) . . ?
C1 N1 Pt1 113.7(2) . . ?
C5 N1 Pt1 127.8(3) . . ?
C5 N1 C1 118.5(3) . . ?
N3 N2 C7 119.3(3) . . ?
C1 N2 N3 115.6(3) . . ?
C1 N2 C7 124.8(3) . . ?
N2 N3 Pt1 113.9(2) . . ?
C8 N3 Pt1 125.0(3) . . ?
C8 N3 N2 121.1(3) . . ?
N1 C1 N2 115.7(3) . . ?
N1 C1 C2 120.9(3) . . ?
N2 C1 C2 123.5(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
O2 C3 C2 116.3(3) . . ?
O2 C3 C4 124.4(3) . . ?
C2 C3 C4 119.3(3) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 123.5(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8 117.4 . . ?
N3 C8 C9 125.2(3) . . ?
C9 C8 H8 117.4 . . ?
C10 C9 C8 125.8(3) . . ?
C14 C9 C8 115.8(3) . . ?
C14 C9 C10 118.4(3) . . ?
O1 C10 C9 125.6(3) . . ?
O1 C10 C11 116.5(3) . . ?
C11 C10 C9 117.9(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.7(4) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 H14 118.8 . . ?
C13 C14 C9 122.3(4) . . ?
C13 C14 H14 118.8 . . ?

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
N1 C1 N2 N3 1.5(4) . . . . ?
C1 N2 N3 Pt1 0.4(4) . . . . ?
C1 N2 N3 C8 -178.9(3) . . . . ?
C2 C1 N2 N3 -178.4(3) . . . . ?
C2 C1 N2 C7 -4.4(6) . . . . ?
C2 C3 O2 C6 -179.7(3) . . . . ?
C4 C3 O2 C6 0.4(5) . . . . ?
C7 N2 N3 Pt1 -174.0(3) . . . . ?
C7 N2 N3 C8 6.8(5) . . . . ?
C7 N2 C1 N1 175.5(3) . . . . ?
C9 C8 N3 Pt1 -0.5(5) . . . . ?
C9 C8 N3 N2 178.7(3) . . . . ?
C10 C9 C8 N3 4.2(6) . . . . ?
C14 C9 C8 N3 -177.0(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# 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_PtL17Cl_15srv291
_database_code_depnum_ccdc_archive 'CCDC 1943279'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2015-12-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.11.20 svn.r3248 for OlexSys, GUI svn.r5133)
;

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H10 Cl3 N3 O Pt, C3 H7 N O'
_chemical_formula_sum            'C16 H17 Cl3 N4 O2 Pt'
_chemical_formula_weight         598.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.5082(7)
_cell_length_b                   8.8816(7)
_cell_length_c                   13.2120(11)
_cell_angle_alpha                108.748(2)
_cell_angle_beta                 100.964(3)
_cell_angle_gamma                97.584(3)
_cell_volume                     907.91(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.61
_cell_measurement_theta_min      2.45
_exptl_absorpt_coefficient_mu    8.189
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0975 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.6118.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light gold'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plank
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18871
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.48
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                4729
_reflns_number_total             5283
_reflns_threshold_expression     >2sigma(I)
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0070P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0474
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C1S(H1S)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pt1 Pt 0.236083(12) 0.171636(12) 0.549734(8) 0.01289(4) Uani 1 d . . .
Cl1 Cl 0.23976(10) 0.44326(9) 0.58137(6) 0.02371(16) Uani 1 d . . .
Cl2 Cl -0.00257(9) 0.31546(9) 0.86160(6) 0.02073(15) Uani 1 d . . .
Cl3 Cl -0.09773(9) -0.30247(9) 0.84293(6) 0.02329(16) Uani 1 d . . .
O1 O 0.1368(2) 0.2011(2) 0.67734(15) 0.0154(4) Uani 1 d . . .
N1 N 0.2276(3) -0.0615(3) 0.51484(17) 0.0113(4) Uani 1 d . . .
N2 N 0.2858(3) -0.1327(3) 0.42328(18) 0.0145(5) Uani 1 d . . .
N3 N 0.3341(3) 0.1281(3) 0.42170(18) 0.0133(5) Uani 1 d . . .
C1 C 0.3437(3) -0.0292(3) 0.3742(2) 0.0142(5) Uani 1 d . . .
C2 C 0.4095(3) -0.0799(4) 0.2831(2) 0.0177(6) Uani 1 d . . .
H2 H 0.4159 -0.1881 0.2515 0.021 Uiso 1 calc . . R
C3 C 0.4649(3) 0.0343(4) 0.2409(2) 0.0185(6) Uani 1 d . . .
H3 H 0.5082 0.0030 0.1796 0.022 Uiso 1 calc . . R
C4 C 0.4564(4) 0.1957(4) 0.2893(2) 0.0207(6) Uani 1 d . . .
H4 H 0.4950 0.2732 0.2615 0.025 Uiso 1 calc . . R
C5 C 0.3906(4) 0.2389(4) 0.3784(2) 0.0183(6) Uani 1 d . . .
H5 H 0.3840 0.3469 0.4106 0.022 Uiso 1 calc . . R
C6 C 0.2662(4) -0.3091(3) 0.3801(2) 0.0191(6) Uani 1 d . . .
H6A H 0.3261 -0.3435 0.4350 0.029 Uiso 1 calc . . GR
H6B H 0.3074 -0.3409 0.3152 0.029 Uiso 1 calc . . GR
H6C H 0.1524 -0.3589 0.3617 0.029 Uiso 1 calc . . GR
C7 C 0.1688(3) -0.1470(3) 0.5677(2) 0.0144(5) Uani 1 d . . .
H7 H 0.1675 -0.2578 0.5423 0.017 Uiso 1 calc . . R
C8 C 0.1058(3) -0.0827(3) 0.6622(2) 0.0136(5) Uani 1 d . . .
C9 C 0.0925(3) 0.0814(3) 0.7105(2) 0.0139(5) Uani 1 d . . .
C10 C 0.0214(3) 0.1178(3) 0.8021(2) 0.0152(6) Uani 1 d . . .
C11 C -0.0335(3) 0.0034(4) 0.8440(2) 0.0162(6) Uani 1 d . . .
H11 H -0.0789 0.0321 0.9044 0.019 Uiso 1 calc . . R
C12 C -0.0197(3) -0.1560(3) 0.7940(2) 0.0163(6) Uani 1 d . . .
C13 C 0.0492(3) -0.1994(3) 0.7065(2) 0.0165(6) Uani 1 d . . .
H13 H 0.0592 -0.3066 0.6755 0.020 Uiso 1 calc . . R
O2 O 0.4000(3) 0.5518(3) 0.1460(2) 0.0345(6) Uani 1 d . . .
N4 N 0.5338(3) 0.3545(3) 0.0737(2) 0.0196(5) Uani 1 d . . .
C1S C 0.5251(4) 0.4993(4) 0.1423(2) 0.0246(7) Uani 1 d . . .
H1S H 0.6219 0.5653 0.1910 0.030 Uiso 1 calc . . R
C2S C 0.3900(4) 0.2472(4) -0.0056(3) 0.0269(7) Uani 1 d . . .
H2SA H 0.2964 0.2949 0.0038 0.040 Uiso 1 calc . . GR
H2SB H 0.3743 0.1450 0.0051 0.040 Uiso 1 calc . . GR
H2SC H 0.4032 0.2302 -0.0788 0.040 Uiso 1 calc . . GR
C3S C 0.6896(4) 0.3064(5) 0.0716(3) 0.0364(9) Uani 1 d . . .
H3SA H 0.7173 0.3044 0.0041 0.055 Uiso 1 calc . . GR
H3SB H 0.6821 0.2001 0.0762 0.055 Uiso 1 calc . . GR
H3SC H 0.7728 0.3827 0.1331 0.055 Uiso 1 calc . . GR


_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 Cl1 2.3071(8) . ?
Pt1 O1 1.9852(19) . ?
Pt1 N1 1.960(2) . ?
Pt1 N3 1.977(2) . ?
Cl2 C10 1.735(3) . ?
Cl3 C12 1.740(3) . ?
O1 C9 1.312(3) . ?
N1 N2 1.388(3) . ?
N1 C7 1.299(3) . ?
N2 C1 1.375(3) . ?
N2 C6 1.459(3) . ?
N3 C1 1.356(4) . ?
N3 C5 1.366(3) . ?
C1 C2 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C8 1.432(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.419(4) . ?
C9 C10 1.418(4) . ?
C10 C11 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 C13 1.363(4) . ?
C13 H13 0.9300 . ?
O2 C1S 1.220(4) . ?
N4 C1S 1.335(4) . ?
N4 C2S 1.437(4) . ?
N4 C3S 1.448(4) . ?
C1S H1S 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

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
O1 Pt1 Cl1 86.33(6) . . ?
N1 Pt1 Cl1 177.05(6) . . ?
N1 Pt1 O1 95.57(8) . . ?
N1 Pt1 N3 80.92(9) . . ?
N3 Pt1 Cl1 97.18(7) . . ?
N3 Pt1 O1 176.49(8) . . ?
C9 O1 Pt1 122.62(18) . . ?
N2 N1 Pt1 113.58(17) . . ?
C7 N1 Pt1 125.01(19) . . ?
C7 N1 N2 121.4(2) . . ?
N1 N2 C6 118.8(2) . . ?
C1 N2 N1 115.7(2) . . ?
C1 N2 C6 125.1(2) . . ?
C1 N3 Pt1 114.60(18) . . ?
C1 N3 C5 118.7(2) . . ?
C5 N3 Pt1 126.7(2) . . ?
N2 C1 C2 123.2(3) . . ?
N3 C1 N2 115.2(2) . . ?
N3 C1 C2 121.7(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N3 C5 H5 119.0 . . ?
C4 C5 N3 121.9(3) . . ?
C4 C5 H5 119.0 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7 117.7 . . ?
N1 C7 C8 124.6(3) . . ?
C8 C7 H7 117.7 . . ?
C9 C8 C7 125.9(3) . . ?
C13 C8 C7 114.5(3) . . ?
C13 C8 C9 119.6(3) . . ?
O1 C9 C8 126.3(3) . . ?
O1 C9 C10 117.2(3) . . ?
C10 C9 C8 116.5(2) . . ?
C9 C10 Cl2 118.2(2) . . ?
C11 C10 Cl2 118.4(2) . . ?
C11 C10 C9 123.3(3) . . ?
C10 C11 H11 120.7 . . ?
C10 C11 C12 118.5(3) . . ?
C12 C11 H11 120.7 . . ?
C11 C12 Cl3 118.5(2) . . ?
C13 C12 Cl3 120.1(2) . . ?
C13 C12 C11 121.4(3) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C1S N4 C2S 120.7(3) . . ?
C1S N4 C3S 121.0(3) . . ?
C2S N4 C3S 118.2(3) . . ?
O2 C1S N4 125.1(3) . . ?
O2 C1S H1S 117.5 . . ?
N4 C1S H1S 117.5 . . ?
N4 C2S H2SA 109.5 . . ?
N4 C2S H2SB 109.5 . . ?
N4 C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N4 C3S H3SA 109.5 . . ?
N4 C3S H3SB 109.5 . . ?
N4 C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

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
N3 C1 N2 N1 -0.7(3) . . . . ?
C1 N2 N1 Pt1 1.8(3) . . . . ?
C1 N2 N1 C7 179.5(2) . . . . ?
C2 C1 N2 N1 178.6(2) . . . . ?
C2 C1 N2 C6 -8.0(4) . . . . ?
C6 N2 N1 Pt1 -172.03(19) . . . . ?
C6 N2 N1 C7 5.7(4) . . . . ?
C6 N2 C1 N3 172.7(2) . . . . ?
C8 C7 N1 Pt1 -2.2(4) . . . . ?
C8 C7 N1 N2 -179.6(2) . . . . ?
C9 C8 C7 N1 2.2(4) . . . . ?
C13 C8 C7 N1 -179.6(2) . . . . ?

####################################################################### 
# 
# 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_PtL20Cl_16srv282
_database_code_depnum_ccdc_archive 'CCDC 1943281'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2019-08-21 downloaded from the CCDC.
;
_audit_creation_date             2016-07-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.07.26 svn.r3321 for OlexSys, GUI svn.r5206)
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H11 Cl F3 N3 O Pt, C2 H6 O S'
_chemical_formula_sum            'C16 H17 Cl F3 N3 O2 Pt S'
_chemical_formula_weight         602.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   11.5812(5)
_cell_length_b                   6.8946(3)
_cell_length_c                   23.2291(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1854.79(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.744
_shelx_estimated_absorpt_T_min   0.316
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0842 before and 0.0355 after correction.
The Ratio of minimum to maximum transmission is 0.6658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39498
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.484
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2608
_reflns_number_total             2910
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_collection       'APEX2 v.2013.4_1 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.854
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.00126(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0212
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0370
_refine_ls_wR_factor_ref         0.0384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F1B-C6 \\sim F1A-C6 \\sim F2B-C6 \\sim F2A-C6
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uiso(F1B) = Uiso(F1A) = Uiso(F2B) = Uiso(F2A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: F1A(0.25) F1B(0.25) F2A(0.5) F2B(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.13536(2) 0.7500 0.49849(2) 0.00995(5) Uani 1 2 d S TU P . .
CL1 Cl 0.32939(7) 0.7500 0.52102(4) 0.01728(17) Uani 1 2 d S TU P . .
F1A F 0.1110(5) 0.737(2) 0.78180(19) 0.0247(5) Uiso 0.25 1 d D U . A -1
F1B F 0.1212(6) 0.8270(10) 0.7793(2) 0.0247(5) Uiso 0.25 1 d D U . A -2
F2A F 0.2550(3) 0.6110(5) 0.72678(15) 0.0247(5) Uiso 0.5 1 d D U . A -1
F2B F 0.2264(3) 0.5844(4) 0.74125(15) 0.0247(5) Uiso 0.5 1 d D U . A -2
O1 O 0.1845(2) 0.7500 0.41683(10) 0.0151(5) Uani 1 2 d S TU P . .
N1 N 0.0777(2) 0.7500 0.57867(12) 0.0103(5) Uani 1 2 d S TU P . .
N2 N -0.0986(2) 0.7500 0.53233(12) 0.0120(5) Uani 1 2 d S TU P . .
N3 N -0.0307(2) 0.7500 0.48247(12) 0.0094(5) Uani 1 2 d S TU P . .
C1 C -0.0394(3) 0.7500 0.58315(15) 0.0117(6) Uani 1 2 d S TU P . .
C2 C -0.0926(3) 0.7500 0.63743(15) 0.0168(7) Uani 1 2 d S TU P . .
H2 H -0.1744 0.7500 0.6405 0.020 Uiso 1 2 calc RS T P . .
C3 C -0.0255(3) 0.7500 0.68603(15) 0.0183(7) Uani 1 2 d S TU P . .
H3 H -0.0604 0.7500 0.7230 0.022 Uiso 1 2 calc RS T P . .
C4 C 0.0939(3) 0.7500 0.68070(15) 0.0159(7) Uani 1 2 d S TU P A .
C5 C 0.1431(3) 0.7500 0.62676(15) 0.0140(6) Uani 1 2 d S TU P . .
H5 H 0.2248 0.7500 0.6233 0.017 Uiso 1 2 calc RS T P . .
C6 C 0.1720(3) 0.7500 0.73227(15) 0.0217(8) Uani 1 2 d DS TU P . .
C7 C -0.0771(3) 0.7500 0.43173(14) 0.0106(6) Uani 1 2 d S TU P . .
H7 H -0.1590 0.7500 0.4293 0.013 Uiso 1 2 calc RS T P . .
C8 C -0.0124(3) 0.7500 0.37892(14) 0.0111(6) Uani 1 2 d S TU P . .
C9 C 0.1098(3) 0.7500 0.37384(15) 0.0133(6) Uani 1 2 d S TU P . .
C10 C 0.1580(3) 0.7500 0.31797(15) 0.0158(7) Uani 1 2 d S TU P . .
H10 H 0.2396 0.7500 0.3139 0.019 Uiso 1 2 calc RS T P . .
C11 C 0.0904(3) 0.7500 0.26911(15) 0.0178(7) Uani 1 2 d S TU P . .
H11 H 0.1254 0.7500 0.2321 0.021 Uiso 1 2 calc RS T P . .
C12 C -0.0302(3) 0.7500 0.27425(16) 0.0178(7) Uani 1 2 d S TU P . .
H12 H -0.0773 0.7500 0.2408 0.021 Uiso 1 2 calc RS T P . .
C13 C -0.0801(3) 0.7500 0.32811(15) 0.0152(7) Uani 1 2 d S TU P . .
H13 H -0.1619 0.7500 0.3313 0.018 Uiso 1 2 calc RS T P . .
C14 C -0.2241(3) 0.7500 0.52693(16) 0.0152(7) Uani 1 2 d S TU P . .
H14A H -0.2589 0.7227 0.5645 0.023 Uiso 0.5 1 calc GR . . B -1
H14B H -0.2476 0.6501 0.4993 0.023 Uiso 0.5 1 calc GR . . B -1
H14C H -0.2500 0.8773 0.5133 0.023 Uiso 0.5 1 calc GR . . B -1
S1 S 0.55515(8) 0.7500 0.42075(4) 0.0245(2) Uani 1 2 d S TU P . .
O2 O 0.6658(3) 0.7500 0.38688(14) 0.0400(9) Uani 1 2 d S TU P . .
C15 C 0.4702(3) 0.5564(5) 0.39221(13) 0.0283(6) Uani 1 1 d . U . . .
H15A H 0.4706 0.5630 0.3501 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.3907 0.5679 0.4063 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.5026 0.4320 0.4046 0.042 Uiso 1 1 calc GR . . . .


_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 CL1 2.3072(9) . ?
Pt1 O1 1.980(2) . ?
Pt1 N1 1.979(3) . ?
Pt1 N3 1.959(3) . ?
F1A C6 1.353(4) . ?
F1B C6 1.349(4) . ?
F2A C6 1.363(3) . ?
F2B C6 1.321(3) . ?
O1 C9 1.321(4) . ?
N1 C1 1.360(4) . ?
N1 C5 1.350(4) . ?
N2 N3 1.400(4) . ?
N2 C1 1.365(4) . ?
N2 C14 1.458(4) . ?
N3 C7 1.295(4) . ?
C1 C2 1.403(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 C5 1.376(5) . ?
C4 C6 1.501(5) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.437(5) . ?
C8 C9 1.421(5) . ?
C8 C13 1.417(5) . ?
C9 C10 1.413(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S1 O2 1.504(3) . ?
S1 C15 1.786(3) 8_575 ?
S1 C15 1.786(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
O1 Pt1 CL1 86.42(7) . . ?
N1 Pt1 CL1 96.62(8) . . ?
N1 Pt1 O1 176.96(11) . . ?
N3 Pt1 CL1 177.84(8) . . ?
N3 Pt1 O1 95.74(11) . . ?
N3 Pt1 N1 81.22(11) . . ?
C9 O1 Pt1 122.4(2) . . ?
C1 N1 Pt1 114.1(2) . . ?
C5 N1 Pt1 126.1(2) . . ?
C5 N1 C1 119.7(3) . . ?
N3 N2 C14 119.3(3) . . ?
C1 N2 N3 115.7(3) . . ?
C1 N2 C14 125.1(3) . . ?
N2 N3 Pt1 113.2(2) . . ?
C7 N3 Pt1 125.5(2) . . ?
C7 N3 N2 121.3(3) . . ?
N1 C1 N2 115.7(3) . . ?
N1 C1 C2 120.4(3) . . ?
N2 C1 C2 123.8(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C6 121.9(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 C6 118.5(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
F1A C6 F2A 113.7(6) . . ?
F1A C6 C4 111.4(4) . . ?
F1B C6 C4 112.6(4) . . ?
F2A C6 C4 110.5(3) . . ?
F2B C6 F1B 114.8(4) . . ?
F2B C6 C4 114.4(2) . . ?
N3 C7 H7 118.0 . . ?
N3 C7 C8 124.1(3) . . ?
C8 C7 H7 118.0 . . ?
C9 C8 C7 126.2(3) . . ?
C13 C8 C7 115.0(3) . . ?
C13 C8 C9 118.8(3) . . ?
O1 C9 C8 126.1(3) . . ?
O1 C9 C10 115.9(3) . . ?
C10 C9 C8 118.0(3) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 S1 C15 105.99(13) . 8_575 ?
O2 S1 C15 105.99(13) . . ?
C15 S1 C15 96.7(2) 8_575 . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
