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

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

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1510648'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H11 Cl2 N3 Pt'
_chemical_formula_sum            'C17 H11 Cl2 N3 Pt'
_chemical_formula_weight         523.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.4541(5)
_cell_length_b                   8.8585(7)
_cell_length_c                   11.6898(9)
_cell_angle_alpha                81.339(6)
_cell_angle_beta                 81.724(6)
_cell_angle_gamma                84.108(6)
_cell_volume                     752.56(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    1607
_cell_measurement_theta_min      3.7640
_cell_measurement_theta_max      29.2420

_exptl_crystal_description       PRISM
_exptl_crystal_colour            BROWN
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    9.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.58511
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            5742
_diffrn_reflns_av_unetI/netI     0.1259
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         30.066
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3614
_reflns_number_gt                2832
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR2014 (Giacovazzo, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
The refinement of the structure was not without problems due 
to the poor quality of the data which is coming from the bad crystal.
Unrestrained refinement leads to a few non-positive definite atoms, 
while most of the atoms are either prolat or oblate. We have used XNPD
and RIGU restraints available in SHELXL. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0116P)²+2.2874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     208
_refine_ls_number_restraints     207
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.32557(5) 0.57005(4) 0.88824(3) 0.01662(12) Uani 1 1 d . U . . .
Cl2 Cl 0.1687(3) 0.6911(3) 1.0369(2) 0.0225(5) Uani 1 1 d . U . . .
Cl1 Cl 0.3008(3) 0.8033(3) 0.7712(2) 0.0224(5) Uani 1 1 d . U . . .
N1 N 0.4714(10) 0.4398(8) 0.7699(7) 0.0140(15) Uani 1 1 d . U . . .
N1' N 0.3028(10) 0.3603(8) 0.9818(7) 0.0170(16) Uani 1 1 d . U . . .
N4 N 0.6110(11) 0.2196(8) 0.6191(7) 0.0188(16) Uani 1 1 d . U . . .
C9 C 0.7964(13) 0.8267(11) 0.5029(9) 0.020(2) Uani 1 1 d . U . . .
H9 H 0.7597 0.9000 0.5550 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8948(14) 0.8677(12) 0.3990(9) 0.023(2) Uani 1 1 d . U . . .
H8 H 0.9293 0.9697 0.3801 0.028 Uiso 1 1 calc R U . . .
C10a C 0.5822(12) 0.4818(10) 0.6712(8) 0.0142(17) Uani 1 1 d . U . . .
C5' C 0.1856(12) 0.1837(10) 1.1432(9) 0.0167(19) Uani 1 1 d . U . . .
H5' H 0.1347 0.1640 1.2228 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7501(13) 0.4134(11) 0.4865(9) 0.0200(19) Uani 1 1 d . U . . .
H5 H 0.7904 0.3396 0.4353 0.024 Uiso 1 1 calc R U . . .
C3 C 0.5140(13) 0.1808(11) 0.7209(9) 0.020(2) Uani 1 1 d . U . . .
H3 H 0.4884 0.0767 0.7429 0.024 Uiso 1 1 calc R U . . .
C5a C 0.7974(13) 0.5644(11) 0.4533(8) 0.0182(18) Uani 1 1 d . U . . .
C4' C 0.2231(14) 0.0662(11) 1.0753(9) 0.022(2) Uani 1 1 d . U . . .
H4' H 0.1947 -0.0349 1.1074 0.027 Uiso 1 1 calc R U . . .
C2 C 0.4449(14) 0.2893(11) 0.8008(9) 0.0193(19) Uani 1 1 d . U . . .
C4a C 0.6460(13) 0.3689(10) 0.5921(8) 0.0167(18) Uani 1 1 d . U . . .
C2' C 0.3445(13) 0.2446(10) 0.9144(9) 0.0195(19) Uani 1 1 d . U . . .
C10 C 0.6385(13) 0.6285(10) 0.6404(9) 0.0185(19) Uani 1 1 d . U . . .
H10 H 0.6020 0.7016 0.6926 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9487(14) 0.7642(11) 0.3168(9) 0.024(2) Uani 1 1 d . U . . .
H7 H 1.0162 0.7964 0.2434 0.028 Uiso 1 1 calc R U . . .
C6' C 0.2244(13) 0.3320(11) 1.0921(9) 0.020(2) Uani 1 1 d . U . . .
H6' H 0.1943 0.4142 1.1368 0.024 Uiso 1 1 calc R U . . .
C9a C 0.7473(13) 0.6728(11) 0.5347(9) 0.0213(19) Uani 1 1 d . U . . .
C6 C 0.9004(14) 0.6131(11) 0.3462(9) 0.023(2) Uani 1 1 d . U . . .
H6 H 0.9382 0.5421 0.2924 0.028 Uiso 1 1 calc R U . . .
C3' C 0.3022(14) 0.0964(10) 0.9607(9) 0.022(2) Uani 1 1 d . U . . .
H3' H 0.3275 0.0163 0.9136 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1' 2.019(8) . ?
Pt N1 2.053(7) . ?
Pt Cl2 2.293(2) . ?
Pt Cl1 2.306(2) . ?
N1 C10a 1.346(12) . ?
N1 C2 1.354(12) . ?
N1' C6' 1.335(12) . ?
N1' C2' 1.370(11) . ?
N4 C3 1.319(12) . ?
N4 C4a 1.355(12) . ?
C9 C8 1.346(14) . ?
C9 C9a 1.428(13) . ?
C9 H9 0.9500 . ?
C8 C7 1.415(13) . ?
C8 H8 0.9500 . ?
C10a C10 1.386(13) . ?
C10a C4a 1.461(12) . ?
C5' C4' 1.384(12) . ?
C5' C6' 1.399(13) . ?
C5' H5' 0.9500 . ?
C5 C5a 1.402(13) . ?
C5 C4a 1.386(14) . ?
C5 H5 0.9500 . ?
C3 C2 1.446(13) . ?
C3 H3 0.9500 . ?
C5a C6 1.405(14) . ?
C5a C9a 1.438(13) . ?
C4' C3' 1.382(14) . ?
C4' H4' 0.9500 . ?
C2 C2' 1.448(14) . ?
C2' C3' 1.392(13) . ?
C10 C9a 1.403(14) . ?
C10 H10 0.9500 . ?
C7 C6 1.401(14) . ?
C7 H7 0.9500 . ?
C6' H6' 0.9500 . ?
C6 H6 0.9500 . ?
C3' H3' 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
N1' Pt N1 80.8(3) . . ?
N1' Pt Cl2 92.8(2) . . ?
N1 Pt Cl2 173.2(2) . . ?
N1' Pt Cl1 169.5(2) . . ?
N1 Pt Cl1 99.9(2) . . ?
Cl2 Pt Cl1 86.86(9) . . ?
C10a N1 C2 118.5(8) . . ?
C10a N1 Pt 130.2(6) . . ?
C2 N1 Pt 111.3(7) . . ?
C6' N1' C2' 120.6(8) . . ?
C6' N1' Pt 125.5(6) . . ?
C2' N1' Pt 112.7(7) . . ?
C3 N4 C4a 116.4(8) . . ?
C8 C9 C9a 119.9(10) . . ?
C8 C9 H9 120.0 . . ?
C9a C9 H9 120.0 . . ?
C9 C8 C7 122.3(10) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N1 C10a C10 122.9(9) . . ?
N1 C10a C4a 119.0(8) . . ?
C10 C10a C4a 118.1(9) . . ?
C4' C5' C6' 118.5(9) . . ?
C4' C5' H5' 120.7 . . ?
C6' C5' H5' 120.7 . . ?
C5a C5 C4a 121.8(9) . . ?
C5a C5 H5 119.1 . . ?
C4a C5 H5 119.1 . . ?
N4 C3 C2 123.0(9) . . ?
N4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C5 C5a C6 123.0(9) . . ?
C5 C5a C9a 118.8(10) . . ?
C6 C5a C9a 118.1(9) . . ?
C3' C4' C5' 119.8(9) . . ?
C3' C4' H4' 120.1 . . ?
C5' C4' H4' 120.1 . . ?
N1 C2 C2' 117.3(8) . . ?
N1 C2 C3 120.1(9) . . ?
C2' C2 C3 122.6(9) . . ?
N4 C4a C5 118.0(9) . . ?
N4 C4a C10a 122.5(9) . . ?
C5 C4a C10a 119.5(9) . . ?
N1' C2' C3' 119.7(10) . . ?
N1' C2' C2 114.4(8) . . ?
C3' C2' C2 125.7(9) . . ?
C10a C10 C9a 122.4(9) . . ?
C10a C10 H10 118.8 . . ?
C9a C10 H10 118.8 . . ?
C6 C7 C8 118.5(10) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
N1' C6' C5' 121.4(9) . . ?
N1' C6' H6' 119.3 . . ?
C5' C6' H6' 119.3 . . ?
C10 C9a C9 121.1(9) . . ?
C10 C9a C5a 119.1(9) . . ?
C9 C9a C5a 119.6(10) . . ?
C7 C6 C5a 121.5(10) . . ?
C7 C6 H6 119.2 . . ?
C5a C6 H6 119.2 . . ?
C4' C3' C2' 119.8(9) . . ?
C4' C3' H3' 120.1 . . ?
C2' C3' H3' 120.1 . . ?

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
C9a C9 C8 C7 1.8(15) . . . . ?
C2 N1 C10a C10 -170.7(8) . . . . ?
Pt N1 C10a C10 9.9(13) . . . . ?
C2 N1 C10a C4a 9.6(12) . . . . ?
Pt N1 C10a C4a -169.9(6) . . . . ?
C4a N4 C3 C2 0.8(13) . . . . ?
C4a C5 C5a C6 -179.1(8) . . . . ?
C4a C5 C5a C9a 4.5(14) . . . . ?
C6' C5' C4' C3' 1.9(14) . . . . ?
C10a N1 C2 C2' 172.3(8) . . . . ?
Pt N1 C2 C2' -8.2(10) . . . . ?
C10a N1 C2 C3 -8.5(13) . . . . ?
Pt N1 C2 C3 171.1(7) . . . . ?
N4 C3 C2 N1 3.2(14) . . . . ?
N4 C3 C2 C2' -177.6(8) . . . . ?
C3 N4 C4a C5 179.0(8) . . . . ?
C3 N4 C4a C10a 0.5(13) . . . . ?
C5a C5 C4a N4 -178.0(8) . . . . ?
C5a C5 C4a C10a 0.5(14) . . . . ?
N1 C10a C4a N4 -5.9(13) . . . . ?
C10 C10a C4a N4 174.4(8) . . . . ?
N1 C10a C4a C5 175.7(8) . . . . ?
C10 C10a C4a C5 -4.1(13) . . . . ?
C6' N1' C2' C3' 1.0(14) . . . . ?
Pt N1' C2' C3' -167.6(7) . . . . ?
C6' N1' C2' C2 -174.2(8) . . . . ?
Pt N1' C2' C2 17.2(10) . . . . ?
N1 C2 C2' N1' -5.9(12) . . . . ?
C3 C2 C2' N1' 174.9(8) . . . . ?
N1 C2 C2' C3' 179.3(9) . . . . ?
C3 C2 C2' C3' 0.0(15) . . . . ?
N1 C10a C10 C9a -177.1(8) . . . . ?
C4a C10a C10 C9a 2.6(13) . . . . ?
C9 C8 C7 C6 -1.2(15) . . . . ?
C2' N1' C6' C5' 1.3(14) . . . . ?
Pt N1' C6' C5' 168.4(7) . . . . ?
C4' C5' C6' N1' -2.8(14) . . . . ?
C10a C10 C9a C9 177.1(8) . . . . ?
C10a C10 C9a C5a 2.3(14) . . . . ?
C8 C9 C9a C10 -177.3(9) . . . . ?
C8 C9 C9a C5a -2.5(14) . . . . ?
C5 C5a C9a C10 -5.8(13) . . . . ?
C6 C5a C9a C10 177.5(8) . . . . ?
C5 C5a C9a C9 179.2(8) . . . . ?
C6 C5a C9a C9 2.6(13) . . . . ?
C8 C7 C6 C5a 1.4(14) . . . . ?
C5 C5a C6 C7 -178.6(9) . . . . ?
C9a C5a C6 C7 -2.1(14) . . . . ?
C5' C4' C3' C2' 0.3(14) . . . . ?
N1' C2' C3' C4' -1.8(14) . . . . ?
C2 C2' C3' C4' 172.8(9) . . . . ?

_refine_diff_density_max         2.053
_refine_diff_density_min         -2.627
_refine_diff_density_rms         0.379

_shelxl_version_number           2014-3

# start Validation Reply Form
_vrf_PLAT342_compound3           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01406 Ang.  
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT911_compound3           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         42 Report
RESPONSE: Missing data probably due to overflow or integration
errors. They do not affect the refinement significantly since the
completeness of theta is high.
;
_vrf_PLAT971_compound3           
;
PROBLEM: Check Calcd Residual Density  0.23A From      Pt       2.37 eA-3  
RESPONSE: There are quite a few q peaks about Pt atom in distances shorter 
than 1.5A. That residual density is due to absorption close to heavy atom 
or from disorder that could not be modelled further due to low quality of 
data. Those q?s can not be assigned to atoms.
;
_vrf_PLAT972_compound3           
;
PROBLEM: Check Calcd Residual Density  0.81A From      Pt      -2.29 eA-3  
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT977_compound3           
;
PROBLEM: Check the Negative Difference Density on      H6'      -0.40 eA-3  
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT978_compound3           
;
PROBLEM: Number C-C Bonds with Positive Residual Density.          0 Note  
RESPONSE: Due to overall poor quality of data.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1510649'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 Cl2 N3 Pt'
_chemical_formula_sum            'C13 H9 Cl2 N3 Pt'
_chemical_formula_weight         473.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      trigonal
_space_group_IT_number           161
_space_group_name_H-M_alt        'R 3 c :H'
_space_group_name_Hall           'R 3 -2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-y, -x, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
'-y+1/3, -x+2/3, z+7/6'

_cell_length_a                   30.8793(11)
_cell_length_b                   30.8793(11)
_cell_length_c                   6.8697(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5672.9(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    100.05(10)
_cell_measurement_reflns_used    5884
_cell_measurement_theta_min      3.4550
_cell_measurement_theta_max      28.5990

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.493
_exptl_crystal_F_000             3960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    11.540

_exptl_absorpt_correction_T_min  0.62711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100.05(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            14824
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.491
_diffrn_reflns_theta_max         26.983
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_orient_matrix_UB_11      -0.0194657000
_diffrn_orient_matrix_UB_12      -0.0243993000
_diffrn_orient_matrix_UB_13      -0.0238021000
_diffrn_orient_matrix_UB_21      -0.0006618000
_diffrn_orient_matrix_UB_22      -0.0075494000
_diffrn_orient_matrix_UB_23      0.0979916000
_diffrn_orient_matrix_UB_31      -0.0179881000
_diffrn_orient_matrix_UB_32      0.0071561000
_diffrn_orient_matrix_UB_33      0.0221525000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00   17.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  -57.0000 -120.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -62.00   15.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  -57.0000 -150.0000 103

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -59.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514  178.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega -116.00  -71.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.3514 -178.0000   30.0000 60

#__ type_ start__ end____ width___ exp.time_
  5 omega  -69.00   51.00   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201  -38.0000   90.0000 160

#__ type_ start__ end____ width___ exp.time_
  6 omega    0.00   29.25   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201   57.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  -67.00   -1.75   0.7500   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8201  -57.0000   30.0000 87

;
_reflns_number_total             2312
_reflns_number_gt                2279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR2014 (Giacoazzo, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Three atoms, namely N1', C2' and C2 appeared with oblate thermal 
ellipsoids. Attempts to correct that with SIMU, DELU or RIGU restraints
were met with failure. Eventually the problem was dealt with an 
ISOR restraint.   
Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+278.7563P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2312
_refine_ls_number_parameters     173
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.21642(2) 0.80003(2) 0.45818(17) 0.01557(18) Uani 1 1 d . . . . .
C6' C 0.1318(7) 0.8193(7) 0.385(3) 0.022(4) Uani 1 1 d . . . . .
H6' H 0.1561 0.8519 0.3549 0.027 Uiso 1 1 calc R U . . .
C5' C 0.0807(7) 0.8052(7) 0.380(3) 0.027(4) Uani 1 1 d . . . . .
H5' H 0.0716 0.8290 0.3516 0.032 Uiso 1 1 calc R U . . .
C3' C 0.0590(6) 0.7218(7) 0.465(3) 0.021(4) Uani 1 1 d . . . . .
H3' H 0.0352 0.6889 0.4944 0.026 Uiso 1 1 calc R U . . .
C2' C 0.1092(6) 0.7371(6) 0.469(3) 0.018(3) Uani 1 1 d . U . . .
C2 C 0.1297(6) 0.7042(6) 0.505(2) 0.017(3) Uani 1 1 d . U . . .
C3 C 0.0988(7) 0.6535(7) 0.563(3) 0.025(4) Uani 1 1 d . . . . .
H3 H 0.0650 0.6420 0.5829 0.030 Uiso 1 1 calc R U . . .
N4 N 0.1152(6) 0.6219(6) 0.589(2) 0.028(3) Uani 1 1 d . . . . .
C4a C 0.1630(7) 0.6396(6) 0.542(3) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.1828(8) 0.6066(7) 0.552(3) 0.031(4) Uani 1 1 d . . . . .
H5 H 0.1622 0.5742 0.5966 0.038 Uiso 1 1 calc R U . . .
C6 C 0.2294(8) 0.6200(7) 0.499(3) 0.029(4) Uani 1 1 d . . . . .
H6 H 0.2412 0.5976 0.5084 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2606(7) 0.6691(7) 0.430(3) 0.029(4) Uani 1 1 d . . . . .
H7 H 0.2928 0.6784 0.3880 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2451(6) 0.7030(6) 0.422(3) 0.020(4) Uani 1 1 d . . . . .
H8 H 0.2665 0.7349 0.3736 0.023 Uiso 1 1 calc R U . . .
C8a C 0.1983(7) 0.6913(7) 0.484(3) 0.022(4) Uani 1 1 d . . . . .
N1' N 0.1451(5) 0.7861(5) 0.433(2) 0.014(3) Uani 1 1 d . U . . .
N1 N 0.1785(5) 0.7225(5) 0.480(2) 0.016(3) Uani 1 1 d . . . . .
C4' C 0.0444(7) 0.7568(7) 0.416(3) 0.027(4) Uani 1 1 d . . . . .
H4' H 0.0107 0.7474 0.4092 0.032 Uiso 1 1 calc R U . . .
Cl1 Cl 0.29889(15) 0.81991(15) 0.4976(7) 0.0218(8) Uani 1 1 d . . . . .
Cl2 Cl 0.24814(15) 0.88488(15) 0.4467(6) 0.0201(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N1' 2.030(12) . ?
Pt N1 2.078(14) . ?
Pt Cl2 2.294(4) . ?
Pt Cl1 2.318(4) . ?
C6' N1' 1.32(2) . ?
C6' C5' 1.41(2) . ?
C6' H6' 0.9300 . ?
C5' C4' 1.37(3) . ?
C5' H5' 0.9300 . ?
C3' C2' 1.38(2) . ?
C3' C4' 1.41(3) . ?
C3' H3' 0.9300 . ?
C2' N1' 1.38(2) . ?
C2' C2 1.46(2) . ?
C2 N1 1.33(2) . ?
C2 C3 1.42(2) . ?
C3 N4 1.32(2) . ?
C3 H3 0.9300 . ?
N4 C4a 1.33(2) . ?
C4a C5 1.43(2) . ?
C4a C8a 1.47(3) . ?
C5 C6 1.33(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C8 C8a 1.37(2) . ?
C8 H8 0.9300 . ?
C8a N1 1.37(2) . ?
C4' H4' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1' Pt N1 80.6(5) . . ?
N1' Pt Cl2 92.1(4) . . ?
N1 Pt Cl2 172.2(4) . . ?
N1' Pt Cl1 176.7(4) . . ?
N1 Pt Cl1 102.0(4) . . ?
Cl2 Pt Cl1 85.20(14) . . ?
N1' C6' C5' 120.0(17) . . ?
N1' C6' H6' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C4' C5' C6' 120.8(16) . . ?
C4' C5' H5' 119.6 . . ?
C6' C5' H5' 119.6 . . ?
C2' C3' C4' 118.7(17) . . ?
C2' C3' H3' 120.7 . . ?
C4' C3' H3' 120.7 . . ?
N1' C2' C3' 121.5(15) . . ?
N1' C2' C2 113.8(14) . . ?
C3' C2' C2 124.7(16) . . ?
N1 C2 C3 120.0(14) . . ?
N1 C2 C2' 118.3(15) . . ?
C3 C2 C2' 121.7(15) . . ?
N4 C3 C2 124.0(17) . . ?
N4 C3 H3 118.0 . . ?
C2 C3 H3 118.0 . . ?
C3 N4 C4a 114.8(16) . . ?
N4 C4a C5 118.5(16) . . ?
N4 C4a C8a 125.4(16) . . ?
C5 C4a C8a 116.0(16) . . ?
C6 C5 C4a 123.2(19) . . ?
C6 C5 H5 118.4 . . ?
C4a C5 H5 118.4 . . ?
C5 C6 C7 118.4(17) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 121.9(17) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C8a 121.3(17) . . ?
C7 C8 H8 119.4 . . ?
C8a C8 H8 119.4 . . ?
C8 C8a N1 126.0(17) . . ?
C8 C8a C4a 118.8(16) . . ?
N1 C8a C4a 114.9(15) . . ?
C6' N1' C2' 120.3(14) . . ?
C6' N1' Pt 125.6(11) . . ?
C2' N1' Pt 114.1(10) . . ?
C2 N1 C8a 120.3(15) . . ?
C2 N1 Pt 111.4(10) . . ?
C8a N1 Pt 128.1(12) . . ?
C5' C4' C3' 118.7(17) . . ?
C5' C4' H4' 120.7 . . ?
C3' C4' H4' 120.7 . . ?

_refine_diff_density_max         6.797
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.258

_shelxl_version_number           2014-3

# start Validation Reply Form
_vrf_DIFMX02_compound1           
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT342_compound1           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...       0.03 Ang.  
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT971_compound1           
;
PROBLEM: Check Calcd Residual Density  0.86A From      Pt       7.74 eA-3  
RESPONSE: There are a few q peaks about Pt atom. Residual density due to 
absorption close to heavy atom or from disorder that could not be 
modelled further due to low quality of data. Those q's can not be assigned 
to atoms.
;
_vrf_PLAT094_compound1           
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       3.57 Report
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT097_compound1           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.80 eA-3  
RESPONSE: There are a few q peaks about Pt atom. Residual density due to 
absorption close to heavy atom or from disorder that could not be 
modelled further due to low quality of data. Those q's can not be assigned 
to atoms.
;
_vrf_PLAT915_compound1           
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         68 %     
RESPONSE: The low Friedel pair coverage of 68% can be accepted 
due to reasonably good values for the quality parameters.
The Flack x parameter with a value near 0.01 clearly indicates 
the correct enantiomer. Refinement of
the inverted structure yields a Flack x parameter close to 1.0.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1510650'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H15 Cl2 N3 O Pt S'
_chemical_formula_sum            'C15 H15 Cl2 N3 O Pt S'
_chemical_formula_weight         551.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.870(2)
_cell_length_b                   7.7840(6)
_cell_length_c                   20.870(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.1190(10)
_cell_angle_gamma                90
_cell_volume                     3356.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.40(14)
_cell_measurement_reflns_used    4558
_cell_measurement_theta_min      3.2780
_cell_measurement_theta_max      28.9490

_exptl_crystal_description       PRISM
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    8.810
_exptl_absorpt_correction_T_min  0.59315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_diffrn_ambient_temperature      100.40(14)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            18472
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.796
_diffrn_reflns_theta_max         29.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5712
_reflns_number_gt                4301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR2014 (Giacovazzo, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5712
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1471
_refine_ls_wR_factor_gt          0.1274
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt 0.83093(2) 0.21321(4) 0.15382(2) 0.01652(15) Uani 1 1 d . . . . .
Cl1 Cl 0.72354(13) 0.2172(3) 0.10725(14) 0.0188(6) Uani 1 1 d . . . . .
Cl2 Cl 0.93966(13) 0.2109(3) 0.19343(15) 0.0227(6) Uani 1 1 d . . . . .
S1 S 0.81005(11) 0.3393(3) 0.24371(12) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.8088(4) -0.4285(12) 0.0357(5) 0.023(2) Uani 1 1 d . . . . .
H7 H 0.7961 -0.5410 0.0256 0.027 Uiso 1 1 calc R U . . .
N4 N 0.8553(4) 0.0875(10) 0.0742(4) 0.0192(17) Uani 1 1 d . . . . .
O1 O 0.7423(3) 0.3778(9) 0.2505(3) 0.0229(15) Uani 1 1 d . . . . .
N1 N 0.8977(3) -0.0826(10) -0.0311(4) 0.0209(18) Uani 1 1 d . . . . .
C8a C 0.8624(4) -0.1667(13) 0.0095(5) 0.015(2) Uani 1 1 d . . . . .
C2 C 0.9105(4) 0.0804(12) -0.0188(4) 0.017(2) Uani 1 1 d . . . . .
C3 C 0.8891(4) 0.1655(15) 0.0347(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.8996 0.2807 0.0419 0.026 Uiso 1 1 calc R U . . .
C1S C 0.8439(7) 0.2132(15) 0.3096(6) 0.033(3) Uani 1 1 d . . . . .
H1S1 H 0.8351 0.2650 0.3491 0.049 Uiso 1 1 calc R U . . .
H1S2 H 0.8899 0.2053 0.3099 0.049 Uiso 1 1 calc R U . . .
H1S3 H 0.8253 0.1002 0.3057 0.049 Uiso 1 1 calc R U . . .
C4a C 0.8408(4) -0.0869(13) 0.0630(5) 0.021(2) Uani 1 1 d . . . . .
C2S C 0.8558(5) 0.5332(14) 0.2588(5) 0.029(3) Uani 1 1 d . . . . .
H2S1 H 0.8412 0.6160 0.2258 0.044 Uiso 1 1 calc R U . . .
H2S2 H 0.9008 0.5093 0.2583 0.044 Uiso 1 1 calc R U . . .
H2S3 H 0.8498 0.5784 0.3003 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8462(5) -0.3435(15) -0.0019(5) 0.023(2) Uani 1 1 d . . . . .
H8 H 0.8615 -0.4012 -0.0357 0.028 Uiso 1 1 calc R U . . .
C5' C 1.0159(5) 0.3741(15) -0.1377(5) 0.026(3) Uani 1 1 d . . . . .
H5' H 1.0388 0.4436 -0.1628 0.031 Uiso 1 1 calc R U . . .
C4' C 1.0113(6) 0.1997(16) -0.1478(7) 0.030(3) Uani 1 1 d . . . . .
H4' H 1.0318 0.1487 -0.1797 0.035 Uiso 1 1 calc R U . . .
N1' N 0.9513(4) 0.3531(12) -0.0507(5) 0.026(2) Uani 1 1 d . . . . .
C3' C 0.9757(5) 0.0998(13) -0.1101(5) 0.020(2) Uani 1 1 d . . . . .
H3' H 0.9712 -0.0179 -0.1171 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7894(5) -0.3490(14) 0.0889(5) 0.023(2) Uani 1 1 d . . . . .
H6 H 0.7656 -0.4102 0.1158 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8052(5) -0.1768(14) 0.1029(6) 0.023(2) Uani 1 1 d . . . . .
H5 H 0.7919 -0.1235 0.1386 0.028 Uiso 1 1 calc R U . . .
C6' C 0.9850(5) 0.4427(14) -0.0888(6) 0.028(3) Uani 1 1 d . . . . .
H6' H 0.9882 0.5607 -0.0821 0.034 Uiso 1 1 calc R U . . .
C2' C 0.9473(5) 0.1790(15) -0.0620(6) 0.025(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt N4 2.053(8) . ?
Pt S1 2.214(3) . ?
Pt Cl2 2.303(3) . ?
Pt Cl1 2.314(3) . ?
S1 O1 1.472(6) . ?
S1 C1S 1.755(12) . ?
S1 C2S 1.790(10) . ?
C7 C8 1.354(15) . ?
C7 C6 1.382(15) . ?
C7 H7 0.9300 . ?
N4 C3 1.308(13) . ?
N4 C4a 1.403(13) . ?
N1 C2 1.314(12) . ?
N1 C8a 1.365(13) . ?
C8a C4a 1.405(14) . ?
C8a C8 1.430(16) . ?
C2 C3 1.424(14) . ?
C2 C2' 1.479(15) . ?
C3 H3 0.9300 . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C4a C5 1.383(16) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C8 H8 0.9300 . ?
C5' C4' 1.375(17) . ?
C5' C6' 1.389(15) . ?
C5' H5' 0.9300 . ?
C4' C3' 1.394(16) . ?
C4' H4' 0.9300 . ?
N1' C6' 1.330(14) . ?
N1' C2' 1.376(16) . ?
C3' C2' 1.380(16) . ?
C3' H3' 0.9300 . ?
C6 C5 1.401(17) . ?
C6 H6 0.9300 . ?
C5 H5 0.9300 . ?
C6' H6' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Pt S1 176.1(2) . . ?
N4 Pt Cl2 86.7(2) . . ?
S1 Pt Cl2 90.07(10) . . ?
N4 Pt Cl1 90.1(2) . . ?
S1 Pt Cl1 93.16(10) . . ?
Cl2 Pt Cl1 176.23(11) . . ?
O1 S1 C1S 108.9(6) . . ?
O1 S1 C2S 107.9(5) . . ?
C1S S1 C2S 100.9(5) . . ?
O1 S1 Pt 118.6(3) . . ?
C1S S1 Pt 108.1(5) . . ?
C2S S1 Pt 111.0(4) . . ?
C8 C7 C6 120.3(9) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C3 N4 C4a 117.8(9) . . ?
C3 N4 Pt 120.4(7) . . ?
C4a N4 Pt 121.6(7) . . ?
C2 N1 C8a 117.1(9) . . ?
N1 C8a C4a 122.8(9) . . ?
N1 C8a C8 119.6(8) . . ?
C4a C8a C8 117.6(9) . . ?
N1 C2 C3 121.6(9) . . ?
N1 C2 C2' 119.4(9) . . ?
C3 C2 C2' 119.0(9) . . ?
N4 C3 C2 122.4(10) . . ?
N4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
S1 C1S H1S1 109.5 . . ?
S1 C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
S1 C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C5 C4a N4 120.7(10) . . ?
C5 C4a C8a 121.0(9) . . ?
N4 C4a C8a 118.3(10) . . ?
S1 C2S H2S1 109.5 . . ?
S1 C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
S1 C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C7 C8 C8a 121.1(9) . . ?
C7 C8 H8 119.5 . . ?
C8a C8 H8 119.5 . . ?
C4' C5' C6' 117.6(10) . . ?
C4' C5' H5' 121.2 . . ?
C6' C5' H5' 121.2 . . ?
C5' C4' C3' 119.7(11) . . ?
C5' C4' H4' 120.2 . . ?
C3' C4' H4' 120.2 . . ?
C6' N1' C2' 116.0(9) . . ?
C2' C3' C4' 118.6(10) . . ?
C2' C3' H3' 120.7 . . ?
C4' C3' H3' 120.7 . . ?
C7 C6 C5 120.6(10) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C4a C5 C6 119.4(10) . . ?
C4a C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1' C6' C5' 125.2(10) . . ?
N1' C6' H6' 117.4 . . ?
C5' C6' H6' 117.4 . . ?
N1' C2' C3' 122.9(10) . . ?
N1' C2' C2 115.5(9) . . ?
C3' C2' C2 121.6(10) . . ?

_refine_diff_density_max         4.666
_refine_diff_density_min         -4.082
_refine_diff_density_rms         0.349

_shelxl_version_number           2014-3

# start Validation Reply Form
_vrf_PLAT342_compound2           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.015 Ang.  
RESPONSE: Probably due to the bad quality crystal (twinned).
;
_vrf_PLAT911_compound2           
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600         65 Report
RESPONSE: Missing data probably due to overflow or integration errors. They 
do not affect the refinement significantly since the completeness of theta
is high.  
;
# end Validation Reply Form

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 1510651'
_audit_update_record             
;
2016-12-05 deposited with the CCDC.
2016-12-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H10 Cl2 N2 Pt'
_chemical_formula_sum            'C14 H10 Cl2 N2 Pt'
_chemical_formula_weight         472.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.6041(14)
_cell_length_b                   10.2207(14)
_cell_length_c                   17.0281(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2541.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    102.65(10)
_cell_measurement_reflns_used    3250
_cell_measurement_theta_min      3.3920
_cell_measurement_theta_max      29.0870

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.468
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    11.445
_exptl_absorpt_correction_T_min  0.32567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      102.65(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            11296
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.412
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2491
_reflns_number_gt                1941
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SIR2014 (Giacovazzo, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2491
_refine_ls_number_parameters     172
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8A C 0.8903(5) 0.4461(9) 0.5324(5) 0.025(2) Uani 1 1 d . . . . .
C4A C 0.8578(6) 0.4531(9) 0.4535(5) 0.026(2) Uani 1 1 d . . . . .
C5' C 0.8941(6) 0.9733(12) 0.7085(5) 0.033(2) Uani 1 1 d . U . . .
H5' H 0.9101 1.0391 0.7437 0.040 Uiso 1 1 calc R U . . .
C4' C 0.8611(5) 1.0058(11) 0.6352(5) 0.033(2) Uani 1 1 d . . . . .
H4' H 0.8528 1.0930 0.6213 0.039 Uiso 1 1 calc R U . . .
C2' C 0.8531(5) 0.7779(9) 0.6064(4) 0.0227(18) Uani 1 1 d . . . . .
C8 C 0.9399(5) 0.3358(9) 0.5574(4) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.9623 0.3317 0.6085 0.030 Uiso 1 1 calc R U . . .
C6' C 0.9036(5) 0.8449(9) 0.7300(5) 0.0265(18) Uani 1 1 d . U . . .
H6' H 0.9249 0.8245 0.7799 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8443(5) 0.6664(10) 0.5537(4) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.8120(5) 0.6754(10) 0.4754(4) 0.030(2) Uani 1 1 d . . . . .
H3 H 0.7884 0.7540 0.4568 0.036 Uiso 1 1 calc R U . . .
C3' C 0.8409(6) 0.9092(9) 0.5838(5) 0.0252(19) Uani 1 1 d . . . . .
H3' H 0.8191 0.9293 0.5339 0.030 Uiso 1 1 calc R U . . .
C4 C 0.8155(5) 0.5687(9) 0.4274(5) 0.028(2) Uani 1 1 d . . . . .
H4 H 0.7900 0.5725 0.3774 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9551(5) 0.2343(10) 0.5065(4) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.9897 0.1628 0.5227 0.034 Uiso 1 1 calc R U . . .
Pt Pt 0.87861(2) 0.55579(4) 0.70328(2) 0.02061(17) Uani 1 1 d . . . . .
Cl1 Cl 0.85143(15) 0.3375(2) 0.72707(11) 0.0272(5) Uani 1 1 d . . . . .
Cl2 Cl 0.87846(13) 0.5885(2) 0.83671(12) 0.0284(5) Uani 1 1 d . . . . .
N1' N 0.8824(4) 0.7477(8) 0.6796(4) 0.0213(15) Uani 1 1 d . . . . .
N1 N 0.8750(4) 0.5516(7) 0.5832(4) 0.0210(18) Uani 1 1 d . . . . .
C5 C 0.8727(5) 0.3435(11) 0.4041(4) 0.029(2) Uani 1 1 d . . . . .
H5 H 0.8503 0.3445 0.3529 0.035 Uiso 1 1 calc R U . . .
C6 C 0.9191(6) 0.2373(9) 0.4302(5) 0.028(2) Uani 1 1 d . . . . .
H6 H 0.9270 0.1657 0.3972 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8A N1 1.399(11) . ?
C8A C8 1.406(12) . ?
C8A C4A 1.427(12) . ?
C4A C4 1.406(12) . ?
C4A C5 1.419(13) . ?
C5' C6' 1.368(14) . ?
C5' C4' 1.379(12) . ?
C5' H5' 0.9300 . ?
C4' C3' 1.353(13) . ?
C4' H4' 0.9300 . ?
C2' N1' 1.353(10) . ?
C2' C3' 1.408(12) . ?
C2' C2 1.456(12) . ?
C8 C7 1.370(12) . ?
C8 H8 0.9300 . ?
C6' N1' 1.349(11) . ?
C6' H6' 0.9300 . ?
C2 N1 1.353(11) . ?
C2 C3 1.417(10) . ?
C3 C4 1.364(13) . ?
C3 H3 0.9300 . ?
C3' H3' 0.9300 . ?
C4 H4 0.9300 . ?
C7 C6 1.402(11) . ?
C7 H7 0.9300 . ?
Pt N1' 2.004(8) . ?
Pt N1 2.047(7) . ?
Pt Cl2 2.296(2) . ?
Pt Cl1 2.302(2) . ?
C5 C6 1.354(13) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C8A C8 120.9(7) . . ?
N1 C8A C4A 119.3(8) . . ?
C8 C8A C4A 119.8(8) . . ?
C4 C4A C5 122.9(8) . . ?
C4 C4A C8A 119.1(8) . . ?
C5 C4A C8A 117.9(8) . . ?
C6' C5' C4' 120.5(10) . . ?
C6' C5' H5' 119.7 . . ?
C4' C5' H5' 119.7 . . ?
C3' C4' C5' 119.1(11) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' H4' 120.4 . . ?
N1' C2' C3' 120.6(8) . . ?
N1' C2' C2 114.7(8) . . ?
C3' C2' C2 124.5(7) . . ?
C7 C8 C8A 120.0(7) . . ?
C7 C8 H8 120.0 . . ?
C8A C8 H8 120.0 . . ?
N1' C6' C5' 120.9(8) . . ?
N1' C6' H6' 119.6 . . ?
C5' C6' H6' 119.6 . . ?
N1 C2 C3 121.0(8) . . ?
N1 C2 C2' 114.9(7) . . ?
C3 C2 C2' 124.0(9) . . ?
C4 C3 C2 120.0(9) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4' C3' C2' 119.4(8) . . ?
C4' C3' H3' 120.3 . . ?
C2' C3' H3' 120.3 . . ?
C3 C4 C4A 119.9(8) . . ?
C3 C4 H4 120.1 . . ?
C4A C4 H4 120.1 . . ?
C8 C7 C6 120.5(9) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1' Pt N1 79.6(3) . . ?
N1' Pt Cl2 93.3(2) . . ?
N1 Pt Cl2 172.7(2) . . ?
N1' Pt Cl1 171.54(17) . . ?
N1 Pt Cl1 98.7(2) . . ?
Cl2 Pt Cl1 88.10(8) . . ?
C6' N1' C2' 119.4(8) . . ?
C6' N1' Pt 126.8(6) . . ?
C2' N1' Pt 113.6(6) . . ?
C2 N1 C8A 119.5(7) . . ?
C2 N1 Pt 111.1(5) . . ?
C8A N1 Pt 129.0(6) . . ?
C6 C5 C4A 121.0(8) . . ?
C6 C5 H5 119.5 . . ?
C4A C5 H5 119.5 . . ?
C5 C6 C7 120.7(9) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?

_refine_diff_density_max         2.326
_refine_diff_density_min         -2.419
_refine_diff_density_rms         0.348

_shelxl_version_number           2014-3

# start Validation Reply Form
_vrf_PLAT973_compound5           
;
PROBLEM: Check Calcd Positive Residual Density on      Pt       2.34 eA-3  
RESPONSE: There are quite a few q peaks about Pt atom in
distances shorter than 1.5A. That residual density is due to absorption
close to heavy atom or from disorder that could not be modelled further
due to low quality of data. Those q s can not be assigned to atoms.
;
_vrf_PLAT342_compound5           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0125 Ang.  
RESPONSE: Due to overall poor quality of data.
;
_vrf_PLAT906_compound5           
;
PROBLEM: Large K value in the Analysis of Variance ......      3.070 Check 
RESPONSE: This is due to underestimation of the background during 
integration that gives overestimated values of Fo, thus the high 
value of Fo/Fc. Overestimated Fo can also come from the scaling 
and/or absorption correction.
;

# end Validation Reply Form
