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

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

data_rebe822
_database_code_depnum_ccdc_archive 'CCDC 1527919'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_audit_creation_date             2016-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N4 Pt S4'
_chemical_formula_sum            'C28 H26 N4 Pt S4'
_chemical_formula_weight         741.86
_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 0.0140 0.0070 '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 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3890 5.5590 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4423(2)
_cell_length_b                   10.0534(3)
_cell_length_c                   11.5378(3)
_cell_angle_alpha                74.9490(10)
_cell_angle_beta                 80.0000(10)
_cell_angle_gamma                71.4280(10)
_cell_volume                     680.67(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.704
_cell_measurement_theta_min      3.470
_shelx_estimated_absorpt_T_max   0.509
_shelx_estimated_absorpt_T_min   0.357
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  0.1217
_exptl_absorpt_correction_T_min  0.0310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.2547.
The λ/2 correction factor is 0.00150.
;
_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    1.810
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             364
_exptl_crystal_preparation       
'synthesized according to litterature procedure'
_exptl_crystal_recrystallization_method 'crystallized from DMSO/EtOH/acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.673
_diffrn_reflns_theta_min         3.468
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3114
_reflns_number_total             3122
_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_cell_refinement       
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0673
_refine_special_details          ?
_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:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15)
;
_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 1.0000 1.0000 1.0000 0.03192(7) Uani 1 2 d S T P . .
S1 S 0.82322(12) 0.82141(8) 1.04777(6) 0.03566(14) Uani 1 1 d . . . . .
S2 S 0.82817(12) 1.03110(8) 0.83021(6) 0.03702(15) Uani 1 1 d . . . . .
N1 N 0.5927(4) 0.8416(3) 0.8649(2) 0.0337(5) Uani 1 1 d . . . . .
C1 C 0.7256(5) 0.8898(3) 0.9076(2) 0.0326(5) Uani 1 1 d . . . . .
C2 C 0.5069(5) 0.7233(3) 0.9388(3) 0.0373(6) Uani 1 1 d . . . . .
H2A H 0.3575 0.7628 0.9722 0.045 Uiso 1 1 calc R . . . .
H2B H 0.5960 0.6730 1.0053 0.045 Uiso 1 1 calc R . . . .
C3 C 0.5091(5) 0.6181(3) 0.8654(2) 0.0346(5) Uani 1 1 d . . . . .
C4 C 0.3148(5) 0.6173(3) 0.8281(3) 0.0409(6) Uani 1 1 d . . . . .
H4 H 0.1812 0.6795 0.8509 0.049 Uiso 1 1 calc R . . . .
C5 C 0.3207(6) 0.5239(4) 0.7572(3) 0.0501(7) Uani 1 1 d . . . . .
H5 H 0.1915 0.5252 0.7308 0.060 Uiso 1 1 calc R . . . .
C6 C 0.5174(8) 0.4291(4) 0.7254(4) 0.0567(9) Uani 1 1 d . . . . .
H6 H 0.5209 0.3670 0.6772 0.068 Uiso 1 1 calc R . . . .
C7 C 0.7097(6) 0.4262(4) 0.7653(3) 0.0508(7) Uani 1 1 d . . . . .
H7 H 0.8419 0.3607 0.7453 0.061 Uiso 1 1 calc R . . . .
C8 C 0.7053(5) 0.5202(4) 0.8344(3) 0.0425(6) Uani 1 1 d . . . . .
H8 H 0.8351 0.5180 0.8607 0.051 Uiso 1 1 calc R . . . .
C9 C 0.4967(5) 0.9205(3) 0.7509(3) 0.0374(6) Uani 1 1 d . . . . .
H9A H 0.5086 1.0177 0.7326 0.045 Uiso 1 1 calc R . . . .
H9B H 0.3415 0.9266 0.7616 0.045 Uiso 1 1 calc R . . . .
C10 C 0.6047(5) 0.8524(3) 0.6449(3) 0.0392(6) Uani 1 1 d . . . . .
C11 C 0.4749(6) 0.8315(4) 0.5708(3) 0.0468(7) Uani 1 1 d . . . . .
H11 H 0.3233 0.8565 0.5905 0.056 Uiso 1 1 calc R . . . .
N12 N 0.5576(7) 0.7764(4) 0.4715(3) 0.0601(8) Uani 1 1 d . . . . .
C13 C 0.7758(8) 0.7409(6) 0.4450(4) 0.0658(11) Uani 1 1 d . . . . .
H13 H 0.8351 0.7026 0.3772 0.079 Uiso 1 1 calc R . . . .
C14 C 0.9169(7) 0.7581(6) 0.5126(4) 0.0683(11) Uani 1 1 d . . . . .
H14 H 1.0680 0.7315 0.4913 0.082 Uiso 1 1 calc R . . . .
C15 C 0.8293(6) 0.8165(5) 0.6140(3) 0.0547(9) Uani 1 1 d . . . . .
H15 H 0.9214 0.8310 0.6603 0.066 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 S1 2.3227(7) 2_777 ?
Pt1 S1 2.3227(7) . ?
Pt1 S2 2.3184(7) . ?
Pt1 S2 2.3185(7) 2_777 ?
S1 C1 1.728(3) . ?
S2 C1 1.728(3) . ?
N1 C1 1.321(4) . ?
N1 C2 1.475(4) . ?
N1 C9 1.472(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.512(4) . ?
C3 C4 1.396(4) . ?
C3 C8 1.388(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.378(5) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.511(4) . ?
C10 C11 1.389(4) . ?
C10 C15 1.381(5) . ?
C11 H11 0.9300 . ?
C11 N12 1.354(5) . ?
N12 C13 1.336(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.395(5) . ?
C15 H15 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
S1 Pt1 S1 180.0 2_777 . ?
S2 Pt1 S1 75.16(2) 2_777 2_777 ?
S2 Pt1 S1 75.17(2) . . ?
S2 Pt1 S1 104.83(2) 2_777 . ?
S2 Pt1 S1 104.83(2) . 2_777 ?
S2 Pt1 S2 179.999(15) . 2_777 ?
C1 S1 Pt1 87.32(10) . . ?
C1 S2 Pt1 87.46(10) . . ?
C1 N1 C2 121.0(2) . . ?
C1 N1 C9 120.4(3) . . ?
C9 N1 C2 117.7(2) . . ?
S1 C1 S2 110.00(16) . . ?
N1 C1 S1 125.4(2) . . ?
N1 C1 S2 124.6(2) . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.6(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C4 C3 C2 120.8(3) . . ?
C8 C3 C2 120.3(3) . . ?
C8 C3 C4 118.9(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
N1 C9 H9A 108.8 . . ?
N1 C9 H9B 108.8 . . ?
N1 C9 C10 113.9(2) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C11 C10 C9 119.6(3) . . ?
C15 C10 C9 122.6(3) . . ?
C15 C10 C11 117.8(3) . . ?
C10 C11 H11 118.3 . . ?
N12 C11 C10 123.4(3) . . ?
N12 C11 H11 118.3 . . ?
C13 N12 C11 117.3(3) . . ?
N12 C13 H13 118.3 . . ?
N12 C13 C14 123.4(4) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(4) . . ?
C15 C14 H14 120.6 . . ?
C10 C15 C14 119.4(3) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 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
Pt1 S1 C1 S2 2.12(13) . . . . ?
Pt1 S1 C1 N1 -178.0(2) . . . . ?
Pt1 S2 C1 S1 -2.13(13) . . . . ?
Pt1 S2 C1 N1 178.0(2) . . . . ?
N1 C2 C3 C4 -104.4(3) . . . . ?
N1 C2 C3 C8 75.8(4) . . . . ?
N1 C9 C10 C11 131.4(3) . . . . ?
N1 C9 C10 C15 -52.2(4) . . . . ?
C1 N1 C2 C3 -138.4(3) . . . . ?
C1 N1 C9 C10 103.7(3) . . . . ?
C2 N1 C1 S1 2.3(4) . . . . ?
C2 N1 C1 S2 -177.9(2) . . . . ?
C2 N1 C9 C10 -86.5(3) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C2 C3 C8 C7 -178.5(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C3 C8 C7 1.8(5) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C8 C3 C4 C5 -2.7(5) . . . . ?
C9 N1 C1 S1 171.7(2) . . . . ?
C9 N1 C1 S2 -8.4(4) . . . . ?
C9 N1 C2 C3 51.8(3) . . . . ?
C9 C10 C11 N12 177.4(3) . . . . ?
C9 C10 C15 C14 -178.0(4) . . . . ?
C10 C11 N12 C13 0.1(6) . . . . ?
C11 C10 C15 C14 -1.5(6) . . . . ?
C11 N12 C13 C14 -0.3(7) . . . . ?
N12 C13 C14 C15 -0.4(8) . . . . ?
C13 C14 C15 C10 1.3(8) . . . . ?
C15 C10 C11 N12 0.8(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-29
_olex2_date_sample_submission    2016-07-22
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id 'SPoirier_Pt(NBADTC)2 '
_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_rebe82
_database_code_depnum_ccdc_archive 'CCDC 1527920'
_audit_update_record             
;
2017-01-16 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_audit_creation_date             2016-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N4 Pt S4'
_chemical_formula_sum            'C28 H26 N4 Pt S4'
_chemical_formula_weight         741.86
_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 0.0140 0.0070 '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 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3890 5.5590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4927(15)
_cell_length_b                   10.115(3)
_cell_length_c                   11.568(3)
_cell_angle_alpha                75.520(14)
_cell_angle_beta                 79.620(13)
_cell_angle_gamma                72.223(13)
_cell_volume                     696.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8763
_cell_measurement_temperature    295
_cell_measurement_theta_max      60.830
_cell_measurement_theta_min      3.456
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    8.471
_exptl_absorpt_correction_T_max  0.1217
_exptl_absorpt_correction_T_min  0.0299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1077 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.2457.
The λ/2 correction factor is 0.00150.
;
_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    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             364
_exptl_crystal_preparation       
'sunthesized according to litterature procedure'
_exptl_crystal_recrystallization_method 'crystallized from DMSO/EtOH'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Venture diffractometer equipped with a Photon 100 CMOS Detector,
a Helios MX optics and a Kappa goniometer. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 1024 x 1024 pixel mode.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22836
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         61.448
_diffrn_reflns_theta_min         3.455
_diffrn_ambient_temperature      295
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3136
_reflns_number_total             3198
_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_cell_refinement       
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection       
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.658
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+0.4758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_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:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15)
;
_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 1.0000 1.0000 1.0000 0.05018(12) Uani 1 2 d S T P . .
S1 S 0.8223(2) 0.82329(14) 1.04505(11) 0.0564(3) Uani 1 1 d . . . . .
S2 S 0.8320(2) 1.03051(14) 0.83086(11) 0.0585(3) Uani 1 1 d . . . . .
N1 N 0.5960(6) 0.8430(4) 0.8631(4) 0.0508(8) Uani 1 1 d . . . . .
C1 C 0.7270(8) 0.8908(5) 0.9060(4) 0.0495(9) Uani 1 1 d . . . . .
C2 C 0.5073(9) 0.7267(6) 0.9356(5) 0.0607(12) Uani 1 1 d . . . . .
H2A H 0.3580 0.7660 0.9673 0.073 Uiso 1 1 calc R . . . .
H2B H 0.5907 0.6793 1.0032 0.073 Uiso 1 1 calc R . . . .
C3 C 0.5132(8) 0.6196(5) 0.8640(4) 0.0530(10) Uani 1 1 d . . . . .
C4 C 0.3233(9) 0.6153(7) 0.8275(6) 0.0659(13) Uani 1 1 d . . . . .
H4 H 0.1906 0.6768 0.8491 0.079 Uiso 1 1 calc R . . . .
C5 C 0.3321(14) 0.5190(8) 0.7590(7) 0.0822(18) Uani 1 1 d . . . . .
H5 H 0.2055 0.5166 0.7337 0.099 Uiso 1 1 calc R . . . .
C6 C 0.5263(17) 0.4276(9) 0.7286(8) 0.096(2) Uani 1 1 d . . . . .
H6 H 0.5324 0.3648 0.6807 0.115 Uiso 1 1 calc R . . . .
C7 C 0.7112(14) 0.4280(8) 0.7681(8) 0.089(2) Uani 1 1 d . . . . .
H7 H 0.8422 0.3630 0.7496 0.107 Uiso 1 1 calc R . . . .
C8 C 0.7053(9) 0.5242(7) 0.8355(6) 0.0685(13) Uani 1 1 d . . . . .
H8 H 0.8325 0.5243 0.8616 0.082 Uiso 1 1 calc R . . . .
C9 C 0.5050(9) 0.9194(6) 0.7499(5) 0.0576(11) Uani 1 1 d . . . . .
H9A H 0.5179 1.0156 0.7325 0.069 Uiso 1 1 calc R . . . .
H9B H 0.3511 0.9250 0.7605 0.069 Uiso 1 1 calc R . . . .
C10 C 0.6120(9) 0.8531(6) 0.6428(5) 0.0600(11) Uani 1 1 d . . . . .
C11 C 0.4867(12) 0.8287(8) 0.5701(5) 0.0730(15) Uani 1 1 d . . . . .
H11 H 0.3368 0.8503 0.5910 0.088 Uiso 1 1 calc R . . . .
N12 N 0.5702(15) 0.7751(9) 0.4699(6) 0.101(2) Uani 1 1 d . . . . .
C13 C 0.7848(18) 0.7436(12) 0.4434(8) 0.110(3) Uani 1 1 d . . . . .
H13 H 0.8455 0.7050 0.3759 0.132 Uiso 1 1 calc R . . . .
C14 C 0.9203(16) 0.7646(14) 0.5093(8) 0.116(3) Uani 1 1 d . . . . .
H14 H 1.0698 0.7411 0.4867 0.139 Uiso 1 1 calc R . . . .
C15 C 0.8340(12) 0.8211(11) 0.6103(7) 0.090(2) Uani 1 1 d . . . . .
H15 H 0.9245 0.8375 0.6559 0.108 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 S1 2.3183(14) . ?
Pt1 S1 2.3183(14) 2_777 ?
Pt1 S2 2.3185(13) . ?
Pt1 S2 2.3185(13) 2_777 ?
S1 C1 1.729(5) . ?
S2 C1 1.725(5) . ?
N1 C1 1.314(6) . ?
N1 C2 1.471(7) . ?
N1 C9 1.468(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.508(7) . ?
C3 C4 1.389(7) . ?
C3 C8 1.368(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(13) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(13) . ?
C7 H7 0.9300 . ?
C7 C8 1.379(10) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(7) . ?
C10 C11 1.379(8) . ?
C10 C15 1.380(9) . ?
C11 H11 0.9300 . ?
C11 N12 1.357(9) . ?
N12 C13 1.327(13) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(10) . ?
C15 H15 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
S1 Pt1 S1 180.0 . 2_777 ?
S1 Pt1 S2 74.98(5) . . ?
S1 Pt1 S2 105.02(5) . 2_777 ?
S1 Pt1 S2 105.02(5) 2_777 . ?
S1 Pt1 S2 74.98(5) 2_777 2_777 ?
S2 Pt1 S2 180.0 . 2_777 ?
C1 S1 Pt1 87.66(18) . . ?
C1 S2 Pt1 87.73(16) . . ?
C1 N1 C2 121.2(4) . . ?
C1 N1 C9 120.6(4) . . ?
C9 N1 C2 117.5(4) . . ?
S2 C1 S1 109.6(3) . . ?
N1 C1 S1 125.5(4) . . ?
N1 C1 S2 124.9(4) . . ?
N1 C2 H2A 109.1 . . ?
N1 C2 H2B 109.1 . . ?
N1 C2 C3 112.3(4) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C4 C3 C2 120.4(5) . . ?
C8 C3 C2 120.4(5) . . ?
C8 C3 C4 119.2(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.3(7) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 120.3(6) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 H9A 108.6 . . ?
N1 C9 H9B 108.6 . . ?
N1 C9 C10 114.6(4) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 C15 117.5(6) . . ?
C15 C10 C9 122.3(5) . . ?
C10 C11 H11 118.2 . . ?
N12 C11 C10 123.6(7) . . ?
N12 C11 H11 118.2 . . ?
C13 N12 C11 116.8(7) . . ?
N12 C13 H13 118.2 . . ?
N12 C13 C14 123.6(7) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(8) . . ?
C15 C14 H14 120.4 . . ?
C10 C15 C14 119.2(7) . . ?
C10 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?

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
Pt1 S1 C1 S2 2.3(2) . . . . ?
Pt1 S1 C1 N1 -178.1(4) . . . . ?
Pt1 S2 C1 S1 -2.3(2) . . . . ?
Pt1 S2 C1 N1 178.1(4) . . . . ?
N1 C2 C3 C4 -105.6(6) . . . . ?
N1 C2 C3 C8 75.3(7) . . . . ?
N1 C9 C10 C11 129.8(6) . . . . ?
N1 C9 C10 C15 -53.4(9) . . . . ?
C1 N1 C2 C3 -137.0(5) . . . . ?
C1 N1 C9 C10 103.3(6) . . . . ?
C2 N1 C1 S1 3.0(7) . . . . ?
C2 N1 C1 S2 -177.5(4) . . . . ?
C2 N1 C9 C10 -86.7(6) . . . . ?
C2 C3 C4 C5 178.2(6) . . . . ?
C2 C3 C8 C7 -178.8(6) . . . . ?
C3 C4 C5 C6 0.8(11) . . . . ?
C4 C3 C8 C7 2.1(9) . . . . ?
C4 C5 C6 C7 1.8(13) . . . . ?
C5 C6 C7 C8 -2.4(13) . . . . ?
C6 C7 C8 C3 0.5(12) . . . . ?
C8 C3 C4 C5 -2.7(9) . . . . ?
C9 N1 C1 S1 172.6(3) . . . . ?
C9 N1 C1 S2 -7.9(7) . . . . ?
C9 N1 C2 C3 53.1(6) . . . . ?
C9 C10 C11 N12 177.2(7) . . . . ?
C9 C10 C15 C14 -178.0(9) . . . . ?
C10 C11 N12 C13 0.9(13) . . . . ?
C11 C10 C15 C14 -1.2(13) . . . . ?
C11 N12 C13 C14 -1.2(17) . . . . ?
N12 C13 C14 C15 0(2) . . . . ?
C13 C14 C15 C10 0.9(17) . . . . ?
C15 C10 C11 N12 0.3(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-29
_olex2_date_sample_submission    2016-07-22
_olex2_exptl_crystal_mounting_method 'mounted on a Cryoloop'
_olex2_submission_original_sample_id PoirierS_Pt(NBADTC)2
_olex2_submission_special_instructions 'No special instructions were received'
