# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

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

data_khd366b
_database_code_depnum_ccdc_archive 'CCDC 1569649'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          432
_chemical_formula_moiety         'C20 H18 N2 Pt'
_chemical_formula_sum            'C20 H18 N2 Pt'
_chemical_formula_weight         481.44

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_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                   21.311(4)
_cell_length_b                   12.257(3)
_cell_length_c                   16.659(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.40(3)
_cell_angle_gamma                90.00
_cell_volume                     3410.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3001
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      24.99

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    8.230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1915
_exptl_absorpt_correction_T_max  0.3716
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9010
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3001
_reflns_number_gt                2012
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3001
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.71505(2) 0.28246(2) 0.86217(3) 0.04745(11) Uani 1 1 d . . .
N1 N 0.8088(4) 0.1926(5) 0.8812(5) 0.0495(17) Uani 1 1 d . . .
N2 N 0.8092(5) 0.4682(6) 1.0200(6) 0.062(2) Uani 1 1 d . . .
C1 C 0.6507(6) 0.1610(6) 0.7578(6) 0.049(2) Uani 1 1 d . . .
C2 C 0.5685(6) 0.1419(7) 0.6968(6) 0.057(2) Uani 1 1 d . . .
H2 H 0.5363 0.1924 0.6975 0.068 Uiso 1 1 calc R . .
C3 C 0.5330(6) 0.0503(7) 0.6349(7) 0.068(3) Uani 1 1 d . . .
H3 H 0.4778 0.0404 0.5935 0.082 Uiso 1 1 calc R . .
C4 C 0.5810(7) -0.0252(7) 0.6362(7) 0.066(3) Uani 1 1 d . . .
H4 H 0.5579 -0.0882 0.5971 0.080 Uiso 1 1 calc R . .
C5 C 0.6625(7) -0.0103(7) 0.6940(7) 0.058(2) Uani 1 1 d . . .
H5 H 0.6939 -0.0622 0.6931 0.069 Uiso 1 1 calc R . .
C6 C 0.6977(5) 0.0839(6) 0.7544(6) 0.0404(19) Uani 1 1 d . . .
C7 C 0.7825(5) 0.1053(6) 0.8171(6) 0.046(2) Uani 1 1 d . . .
C8 C 0.8374(7) 0.0462(7) 0.8162(8) 0.061(3) Uani 1 1 d . . .
H8 H 0.8205 -0.0129 0.7720 0.073 Uiso 1 1 calc R . .
C9 C 0.9174(7) 0.0751(8) 0.8811(9) 0.075(3) Uani 1 1 d . . .
H9 H 0.9545 0.0359 0.8804 0.090 Uiso 1 1 calc R . .
C10 C 0.9423(6) 0.1628(9) 0.9470(9) 0.079(3) Uani 1 1 d . . .
H10 H 0.9960 0.1831 0.9914 0.095 Uiso 1 1 calc R . .
C11 C 0.8873(6) 0.2175(8) 0.9453(7) 0.066(2) Uani 1 1 d . . .
H11 H 0.9040 0.2755 0.9905 0.079 Uiso 1 1 calc R . .
C12 C 0.6138(6) 0.3554(7) 0.8290(8) 0.077(3) Uani 1 1 d . . .
H12A H 0.6290 0.4189 0.8711 0.115 Uiso 1 1 calc R . .
H12B H 0.5869 0.3047 0.8423 0.115 Uiso 1 1 calc R . .
H12C H 0.5786 0.3763 0.7581 0.115 Uiso 1 1 calc R . .
C13 C 0.7768(7) 0.3970(7) 0.9625(8) 0.062(3) Uani 1 1 d . . .
C14 C 0.8472(7) 0.5488(7) 1.0998(7) 0.068(3) Uani 1 1 d . . .
H14A H 0.9008 0.5239 1.1552 0.081 Uiso 1 1 calc R . .
H14B H 0.8177 0.5543 1.1264 0.081 Uiso 1 1 calc R . .
C15 C 0.8528(5) 0.6597(7) 1.0677(7) 0.051(2) Uani 1 1 d . . .
C16 C 0.8866(8) 0.7414(7) 1.1402(9) 0.081(3) Uani 1 1 d . . .
H16 H 0.9053 0.7263 1.2065 0.097 Uiso 1 1 calc R . .
C17 C 0.8280(7) 0.6839(7) 0.9725(7) 0.070(3) Uani 1 1 d . . .
H17 H 0.8067 0.6291 0.9234 0.084 Uiso 1 1 calc R . .
C18 C 0.8928(8) 0.8447(8) 1.1147(9) 0.096(4) Uani 1 1 d . . .
H18 H 0.9156 0.8994 1.1640 0.115 Uiso 1 1 calc R . .
C19 C 0.8341(7) 0.7891(9) 0.9476(8) 0.079(3) Uani 1 1 d . . .
H19 H 0.8161 0.8048 0.8818 0.095 Uiso 1 1 calc R . .
C20 C 0.8664(7) 0.8689(7) 1.0191(9) 0.079(3) Uani 1 1 d . . .
H20 H 0.8704 0.9397 1.0026 0.095 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 C13 1.940(11) . ?
Pt1 C1 2.039(8) . ?
Pt1 C12 2.068(9) . ?
Pt1 N1 2.125(7) . ?
N1 C11 1.347(11) . ?
N1 C7 1.363(9) . ?
N2 C13 1.155(11) . ?
N2 C14 1.436(11) . ?
C1 C2 1.394(12) . ?
C1 C6 1.404(10) . ?
C2 C3 1.388(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.442(11) . ?
C7 C8 1.385(11) . ?
C8 C9 1.384(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.492(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C17 1.357(11) . ?
C15 C16 1.379(12) . ?
C16 C18 1.368(12) . ?
C16 H16 0.9300 . ?
C17 C19 1.385(11) . ?
C17 H17 0.9300 . ?
C18 C20 1.351(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.353(13) . ?
C19 H19 0.9300 . ?
C20 H20 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
C13 Pt1 C1 179.5(4) . . ?
C13 Pt1 C12 87.4(4) . . ?
C1 Pt1 C12 92.8(4) . . ?
C13 Pt1 N1 100.1(3) . . ?
C1 Pt1 N1 79.7(3) . . ?
C12 Pt1 N1 172.5(3) . . ?
C11 N1 C7 120.2(7) . . ?
C11 N1 Pt1 126.2(6) . . ?
C7 N1 Pt1 113.5(6) . . ?
C13 N2 C14 172.1(8) . . ?
C2 C1 C6 117.5(7) . . ?
C2 C1 Pt1 128.3(6) . . ?
C6 C1 Pt1 114.0(6) . . ?
C3 C2 C1 122.4(8) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 118.5(10) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 121.8(9) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 119.3(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C1 C6 C5 120.4(8) . . ?
C1 C6 C7 116.9(7) . . ?
C5 C6 C7 122.6(8) . . ?
N1 C7 C8 118.7(9) . . ?
N1 C7 C6 115.5(7) . . ?
C8 C7 C6 125.7(8) . . ?
C9 C8 C7 119.8(9) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.8(10) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.3(10) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 N1 123.0(9) . . ?
C10 C11 H11 118.5 . . ?
N1 C11 H11 118.5 . . ?
Pt1 C12 H12A 109.5 . . ?
Pt1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Pt1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 Pt1 175.8(9) . . ?
N2 C14 C15 114.8(8) . . ?
N2 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C17 C15 C16 118.5(8) . . ?
C17 C15 C14 123.9(8) . . ?
C16 C15 C14 117.6(8) . . ?
C18 C16 C15 120.0(10) . . ?
C18 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C17 C19 120.8(8) . . ?
C15 C17 H17 119.6 . . ?
C19 C17 H17 119.6 . . ?
C20 C18 C16 121.3(10) . . ?
C20 C18 H18 119.4 . . ?
C16 C18 H18 119.4 . . ?
C20 C19 C17 120.1(9) . . ?
C20 C19 H19 120.0 . . ?
C17 C19 H19 120.0 . . ?
C18 C20 C19 119.3(9) . . ?
C18 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 Pt1 N1 C11 -1.8(7) . . . . ?
C1 Pt1 N1 C11 178.7(7) . . . . ?
C12 Pt1 N1 C11 177(2) . . . . ?
C13 Pt1 N1 C7 -178.8(5) . . . . ?
C1 Pt1 N1 C7 1.7(5) . . . . ?
C12 Pt1 N1 C7 0(3) . . . . ?
C13 Pt1 C1 C2 113(37) . . . . ?
C12 Pt1 C1 C2 -3.4(8) . . . . ?
N1 Pt1 C1 C2 176.8(8) . . . . ?
C13 Pt1 C1 C6 -62(37) . . . . ?
C12 Pt1 C1 C6 -178.4(6) . . . . ?
N1 Pt1 C1 C6 1.8(5) . . . . ?
C6 C1 C2 C3 0.6(12) . . . . ?
Pt1 C1 C2 C3 -174.3(6) . . . . ?
C1 C2 C3 C4 1.7(13) . . . . ?
C2 C3 C4 C5 -2.5(14) . . . . ?
C3 C4 C5 C6 0.9(14) . . . . ?
C2 C1 C6 C5 -2.3(11) . . . . ?
Pt1 C1 C6 C5 173.3(6) . . . . ?
C2 C1 C6 C7 179.4(7) . . . . ?
Pt1 C1 C6 C7 -5.0(9) . . . . ?
C4 C5 C6 C1 1.5(12) . . . . ?
C4 C5 C6 C7 179.8(7) . . . . ?
C11 N1 C7 C8 -2.8(11) . . . . ?
Pt1 N1 C7 C8 174.4(6) . . . . ?
C11 N1 C7 C6 177.9(7) . . . . ?
Pt1 N1 C7 C6 -4.8(8) . . . . ?
C1 C6 C7 N1 6.6(10) . . . . ?
C5 C6 C7 N1 -171.7(7) . . . . ?
C1 C6 C7 C8 -172.6(7) . . . . ?
C5 C6 C7 C8 9.1(12) . . . . ?
N1 C7 C8 C9 1.2(12) . . . . ?
C6 C7 C8 C9 -179.6(8) . . . . ?
C7 C8 C9 C10 0.3(15) . . . . ?
C8 C9 C10 C11 -0.3(15) . . . . ?
C9 C10 C11 N1 -1.3(15) . . . . ?
C7 N1 C11 C10 2.9(13) . . . . ?
Pt1 N1 C11 C10 -174.0(7) . . . . ?
C14 N2 C13 Pt1 80(14) . . . . ?
C1 Pt1 C13 N2 -123(35) . . . . ?
C12 Pt1 C13 N2 -6(10) . . . . ?
N1 Pt1 C13 N2 174(10) . . . . ?
C13 N2 C14 C15 -157(7) . . . . ?
N2 C14 C15 C17 -3.1(14) . . . . ?
N2 C14 C15 C16 178.2(9) . . . . ?
C17 C15 C16 C18 1.7(16) . . . . ?
C14 C15 C16 C18 -179.6(11) . . . . ?
C16 C15 C17 C19 -2.2(15) . . . . ?
C14 C15 C17 C19 179.2(10) . . . . ?
C15 C16 C18 C20 -0.2(19) . . . . ?
C15 C17 C19 C20 1.2(16) . . . . ?
C16 C18 C20 C19 -0.8(18) . . . . ?
C17 C19 C20 C18 0.3(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.832
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_khd375h
_database_code_depnum_ccdc_archive 'CCDC 1569650'
_audit_update_record             
;
2017-08-18 deposited with the CCDC.
2017-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          416
_chemical_formula_moiety         'C17 H20 N2 Pt'
_chemical_formula_sum            'C17 H20 N2 Pt'
_chemical_formula_weight         447.43

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   9.3461(19)
_cell_length_b                   10.106(2)
_cell_length_c                   17.704(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1672.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2936
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.00

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    8.383
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.1344
_exptl_absorpt_correction_T_max  0.3661
_exptl_absorpt_process_details   'shape of crystal determined optically'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5278
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2936
_reflns_number_gt                2398
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         2936
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1102
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.61876(6) 0.68138(5) 0.61080(3) 0.04798(17) Uani 1 1 d . . .
N1 N 0.4534(10) 0.8209(14) 0.6332(6) 0.046(3) Uani 1 1 d . . .
C11 C 0.3200(15) 0.8173(17) 0.6027(9) 0.066(4) Uani 1 1 d . . .
H11 H 0.2978 0.7510 0.5682 0.079 Uiso 1 1 calc R . .
C1 C 0.7230(14) 0.8053(17) 0.6831(8) 0.057(4) Uani 1 1 d . . .
C2 C 0.8600(16) 0.8032(18) 0.7101(9) 0.065(4) Uani 1 1 d . . .
H2 H 0.9219 0.7379 0.6926 0.078 Uiso 1 1 calc R . .
N2 N 0.4290(13) 0.4831(12) 0.5231(7) 0.058(2) Uani 1 1 d . . .
C16 C 0.375(2) 0.3530(18) 0.4151(9) 0.086(5) Uani 1 1 d . . .
H16A H 0.3686 0.4288 0.3826 0.128 Uiso 1 1 calc R . .
H16B H 0.3164 0.2831 0.3954 0.128 Uiso 1 1 calc R . .
H16C H 0.4729 0.3237 0.4174 0.128 Uiso 1 1 calc R . .
C6 C 0.6388(18) 0.9091(13) 0.7112(8) 0.053(4) Uani 1 1 d . . .
C7 C 0.4859(16) 0.9158(13) 0.6824(8) 0.048(3) Uani 1 1 d . . .
C3 C 0.9110(18) 0.894(2) 0.7622(10) 0.078(5) Uani 1 1 d . . .
H3 H 1.0046 0.8869 0.7796 0.094 Uiso 1 1 calc R . .
C12 C 0.7934(17) 0.5616(16) 0.5959(11) 0.072(5) Uani 1 1 d . . .
H12A H 0.8380 0.5453 0.6439 0.109 Uiso 1 1 calc R . .
H12B H 0.8605 0.6042 0.5628 0.109 Uiso 1 1 calc R . .
H12C H 0.7636 0.4791 0.5741 0.109 Uiso 1 1 calc R . .
C14 C 0.3256(17) 0.3891(16) 0.4922(9) 0.058(2) Uani 1 1 d . . .
C4 C 0.828(2) 0.990(2) 0.7876(10) 0.078(6) Uani 1 1 d . . .
H4 H 0.8630 1.0511 0.8222 0.094 Uiso 1 1 calc R . .
C15 C 0.319(2) 0.2748(18) 0.5445(11) 0.087(6) Uani 1 1 d . . .
H15A H 0.4149 0.2465 0.5564 0.130 Uiso 1 1 calc R . .
H15B H 0.2685 0.2034 0.5209 0.130 Uiso 1 1 calc R . .
H15C H 0.2710 0.3003 0.5900 0.130 Uiso 1 1 calc R . .
C8 C 0.382(2) 1.0049(16) 0.7028(9) 0.071(4) Uani 1 1 d . . .
H8 H 0.4030 1.0693 0.7387 0.086 Uiso 1 1 calc R . .
C10 C 0.2182(16) 0.9075(17) 0.6211(11) 0.071(5) Uani 1 1 d . . .
H10 H 0.1281 0.9043 0.5989 0.085 Uiso 1 1 calc R . .
C5 C 0.6863(18) 0.9996(17) 0.7620(10) 0.070(5) Uani 1 1 d . . .
H5 H 0.6263 1.0663 0.7794 0.084 Uiso 1 1 calc R . .
C9 C 0.2500(17) 1.0008(19) 0.6717(11) 0.075(5) Uani 1 1 d . . .
H9 H 0.1814 1.0629 0.6855 0.090 Uiso 1 1 calc R . .
C17 C 0.1828(18) 0.466(2) 0.4862(12) 0.097(7) Uani 1 1 d . . .
H17A H 0.1550 0.4968 0.5353 0.145 Uiso 1 1 calc R . .
H17B H 0.1099 0.4086 0.4665 0.145 Uiso 1 1 calc R . .
H17C H 0.1948 0.5403 0.4530 0.145 Uiso 1 1 calc R . .
C13 C 0.5052(17) 0.5610(16) 0.5518(10) 0.058(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C13 1.923(16) . ?
Pt1 C1 2.039(15) . ?
Pt1 C12 2.049(15) . ?
Pt1 N1 2.129(12) . ?
N1 C7 1.330(17) . ?
N1 C11 1.359(17) . ?
C11 C10 1.36(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.40(2) . ?
C2 C3 1.38(2) . ?
N2 C13 1.177(18) . ?
N2 C14 1.461(18) . ?
C16 C14 1.49(2) . ?
C6 C5 1.36(2) . ?
C6 C7 1.52(2) . ?
C7 C8 1.37(2) . ?
C3 C4 1.33(2) . ?
C14 C15 1.48(2) . ?
C14 C17 1.55(2) . ?
C4 C5 1.40(2) . ?
C8 C9 1.35(3) . ?
C10 C9 1.33(2) . ?

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
C13 Pt1 C1 173.4(6) . . ?
C13 Pt1 C12 89.8(7) . . ?
C1 Pt1 C12 93.6(6) . . ?
C13 Pt1 N1 96.9(6) . . ?
C1 Pt1 N1 79.8(5) . . ?
C12 Pt1 N1 173.3(6) . . ?
C7 N1 C11 119.2(13) . . ?
C7 N1 Pt1 115.7(9) . . ?
C11 N1 Pt1 125.0(11) . . ?
C10 C11 N1 122.0(15) . . ?
C2 C1 C6 114.5(14) . . ?
C2 C1 Pt1 131.1(13) . . ?
C6 C1 Pt1 114.5(10) . . ?
C1 C2 C3 123.0(16) . . ?
C13 N2 C14 175.3(16) . . ?
C5 C6 C1 123.7(15) . . ?
C5 C6 C7 120.0(14) . . ?
C1 C6 C7 116.2(12) . . ?
N1 C7 C8 119.0(14) . . ?
N1 C7 C6 113.7(12) . . ?
C8 C7 C6 127.3(14) . . ?
C4 C3 C2 120.7(16) . . ?
N2 C14 C15 107.3(14) . . ?
N2 C14 C16 107.3(14) . . ?
C15 C14 C16 113.2(15) . . ?
N2 C14 C17 105.6(13) . . ?
C15 C14 C17 113.6(15) . . ?
C16 C14 C17 109.2(16) . . ?
C3 C4 C5 119.6(16) . . ?
C9 C8 C7 121.2(16) . . ?
C9 C10 C11 118.7(15) . . ?
C6 C5 C4 118.5(17) . . ?
C10 C9 C8 119.9(16) . . ?
N2 C13 Pt1 172.6(15) . . ?

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
C13 Pt1 N1 C7 171.8(10) . . . . ?
C1 Pt1 N1 C7 -2.5(10) . . . . ?
C12 Pt1 N1 C7 -11(6) . . . . ?
C13 Pt1 N1 C11 -6.5(14) . . . . ?
C1 Pt1 N1 C11 179.2(13) . . . . ?
C12 Pt1 N1 C11 171(5) . . . . ?
C7 N1 C11 C10 0(2) . . . . ?
Pt1 N1 C11 C10 178.1(13) . . . . ?
C13 Pt1 C1 C2 121(6) . . . . ?
C12 Pt1 C1 C2 -0.3(17) . . . . ?
N1 Pt1 C1 C2 -179.3(16) . . . . ?
C13 Pt1 C1 C6 -58(7) . . . . ?
C12 Pt1 C1 C6 -178.9(12) . . . . ?
N1 Pt1 C1 C6 2.1(11) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
Pt1 C1 C2 C3 -177.0(13) . . . . ?
C2 C1 C6 C5 -1(2) . . . . ?
Pt1 C1 C6 C5 177.7(12) . . . . ?
C2 C1 C6 C7 179.6(13) . . . . ?
Pt1 C1 C6 C7 -1.5(17) . . . . ?
C11 N1 C7 C8 2(2) . . . . ?
Pt1 N1 C7 C8 -176.4(11) . . . . ?
C11 N1 C7 C6 -179.3(13) . . . . ?
Pt1 N1 C7 C6 2.3(14) . . . . ?
C5 C6 C7 N1 -179.8(13) . . . . ?
C1 C6 C7 N1 -0.5(18) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C1 C6 C7 C8 178.0(15) . . . . ?
C1 C2 C3 C4 -1(3) . . . . ?
C13 N2 C14 C15 -74(18) . . . . ?
C13 N2 C14 C16 164(18) . . . . ?
C13 N2 C14 C17 48(19) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
N1 C7 C8 C9 -2(3) . . . . ?
C6 C7 C8 C9 179.0(16) . . . . ?
N1 C11 C10 C9 -1(3) . . . . ?
C1 C6 C5 C4 1(2) . . . . ?
C7 C6 C5 C4 179.8(15) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C11 C10 C9 C8 1(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C14 N2 C13 Pt1 35(26) . . . . ?
C1 Pt1 C13 N2 -16(15) . . . . ?
C12 Pt1 C13 N2 106(11) . . . . ?
N1 Pt1 C13 N2 -75(11) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.159
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.176
