# 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_B-chiral
_database_code_depnum_ccdc_archive 'CCDC 1451036'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Pt(II) bis-morpholyl-cyanoxime'
_chemical_name_common            'Pt(MCO)2, yellow'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 N6 O6 Pt'
_chemical_formula_weight         559.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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                   6.6507(5)
_cell_length_b                   8.7986(7)
_cell_length_c                   15.4740(12)
_cell_angle_alpha                94.2700(10)
_cell_angle_beta                 96.0640(10)
_cell_angle_gamma                106.4490(10)
_cell_volume                     858.38(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    91
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      54.19

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.077
_exptl_absorpt_coefficient_mu    8.221
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7794
_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013)'

_exptl_special_details           
; 
Suitable clear yellow plate-looking crystal of the complex was 
selected for studies and placed on a top of a thin glass
fiber that was positioned on Cu-pin of a goniometer
head of APEX 2 diffractometer. Intensities were collected
at 100 K.  

Data were corrected for decay and absorption using the 
program SADABS (Sheldrick, G.M. (2013);SADABS,version 2.10. 
University of Gottingen, Germany) 
;


_diffrn_ambient_temperature      120(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  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans = full sphere'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8966
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.331
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3014
_reflns_number_gt                2808
_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       'SMART (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-1013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'REPORT (Bruker, 2013)'



_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)+(0.0122P)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         3014
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0193
_refine_ls_wR_factor_ref         0.0359
_refine_ls_wR_factor_gt          0.0352
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2519(5) 0.1041(4) -0.0862(2) 0.0110(8) Uani 1 1 d . . . . .
C2 C 0.2098(6) 0.0261(4) -0.1732(3) 0.0136(8) Uani 1 1 d . . . . .
C3 C 0.2597(5) 0.2677(4) -0.0594(2) 0.0120(8) Uani 1 1 d . . . . .
C4 C 0.2203(6) 0.5274(4) -0.0884(2) 0.0125(8) Uani 1 1 d . . . . .
H4A H 0.3455 0.6180 -0.0855 0.015 Uiso 1 1 calc R U . . .
H4B H 0.1715 0.5248 -0.0315 0.015 Uiso 1 1 calc R U . . .
C5 C 0.0492(6) 0.5419(4) -0.1570(2) 0.0160(9) Uani 1 1 d . . . . .
H5A H -0.0778 0.4541 -0.1569 0.019 Uiso 1 1 calc R U . . .
H5B H 0.0158 0.6404 -0.1429 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1628(6) 0.3954(5) -0.2662(3) 0.0216(10) Uani 1 1 d . . . . .
H6A H 0.2069 0.3971 -0.3239 0.026 Uiso 1 1 calc R U . . .
H6B H 0.0369 0.3059 -0.2681 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3365(6) 0.3750(5) -0.2011(2) 0.0164(9) Uani 1 1 d . . . . .
H7A H 0.3636 0.2744 -0.2165 0.020 Uiso 1 1 calc R U . . .
H7B H 0.4658 0.4604 -0.2018 0.020 Uiso 1 1 calc R U . . .
C8 C 0.3349(6) 0.0220(4) 0.2620(2) 0.0119(8) Uani 1 1 d . . . . .
C9 C 0.3711(6) -0.0876(5) 0.3209(2) 0.0163(9) Uani 1 1 d . . . . .
C10 C 0.3232(6) 0.1837(4) 0.2798(2) 0.0126(8) Uani 1 1 d . . . . .
C11 C 0.3651(8) 0.1984(5) 0.4432(3) 0.0321(12) Uani 1 1 d . . . . .
H11A H 0.4988 0.2613 0.4761 0.039 Uiso 1 1 calc R U . . .
H11B H 0.3675 0.0886 0.4344 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1844(7) 0.2083(5) 0.4935(3) 0.0303(11) Uani 1 1 d . . . . .
H12A H 0.0523 0.1393 0.4620 0.036 Uiso 1 1 calc R U . . .
H12B H 0.2050 0.1708 0.5502 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1328(6) 0.4195(5) 0.4212(2) 0.0208(9) Uani 1 1 d . . . . .
H13A H 0.1178 0.5260 0.4291 0.025 Uiso 1 1 calc R U . . .
H13B H 0.0013 0.3493 0.3899 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3112(6) 0.4210(4) 0.3678(2) 0.0174(9) Uani 1 1 d . . . . .
H14A H 0.2797 0.4538 0.3107 0.021 Uiso 1 1 calc R U . . .
H14B H 0.4417 0.4962 0.3969 0.021 Uiso 1 1 calc R U . . .
N1 N 0.2595(4) 0.0142(4) -0.01872(19) 0.0117(7) Uani 1 1 d . . . . .
N2 N 0.1713(5) -0.0365(4) -0.2438(2) 0.0200(8) Uani 1 1 d . . . . .
N3 N 0.2700(4) 0.3782(3) -0.11337(19) 0.0110(7) Uani 1 1 d . . . . .
N4 N 0.3113(4) -0.0292(3) 0.1757(2) 0.0126(7) Uani 1 1 d . . . . .
N5 N 0.3991(6) -0.1797(4) 0.3655(2) 0.0281(9) Uani 1 1 d . . . . .
N6 N 0.3359(5) 0.2591(4) 0.3580(2) 0.0177(8) Uani 1 1 d . . . . .
O1 O 0.2496(4) -0.1291(3) -0.03347(16) 0.0160(6) Uani 1 1 d . . . . .
O2 O 0.1153(4) 0.5402(3) -0.24246(17) 0.0241(7) Uani 1 1 d . . . . .
O3 O 0.2483(4) 0.3029(3) 0.02196(16) 0.0133(6) Uani 1 1 d . . . . .
O4 O 0.3156(4) -0.1678(3) 0.15176(16) 0.0166(6) Uani 1 1 d . . . . .
O5 O 0.1718(4) 0.3665(3) 0.50510(17) 0.0246(7) Uani 1 1 d . . . . .
O6 O 0.2973(4) 0.2568(3) 0.21265(15) 0.0135(6) Uani 1 1 d . . . . .
Pt1 Pt 0.27768(2) 0.12865(2) 0.09661(2) 0.00927(5) 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
C1 N1 1.361(4) . ?
C1 C2 1.428(5) . ?
C1 C3 1.453(5) . ?
C2 N2 1.154(5) . ?
C3 O3 1.289(4) . ?
C3 N3 1.319(4) . ?
C4 N3 1.477(4) . ?
C4 C5 1.512(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O2 1.437(4) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 O2 1.428(4) . ?
C6 C7 1.510(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N3 1.472(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N4 1.355(4) . ?
C8 C9 1.427(5) . ?
C8 C10 1.455(5) . ?
C9 N5 1.144(5) . ?
C10 O6 1.283(4) . ?
C10 N6 1.319(4) . ?
C11 N6 1.472(5) . ?
C11 C12 1.518(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O5 1.418(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O5 1.435(4) . ?
C13 C14 1.514(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N6 1.478(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
N1 O1 1.246(3) . ?
N1 Pt1 1.957(3) . ?
N4 O4 1.257(3) . ?
N4 Pt1 1.962(3) . ?
O3 Pt1 2.027(2) . ?
O6 Pt1 2.019(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
N1 C1 C2 118.2(3) . . ?
N1 C1 C3 114.1(3) . . ?
C2 C1 C3 127.1(3) . . ?
N2 C2 C1 178.4(4) . . ?
O3 C3 N3 119.1(3) . . ?
O3 C3 C1 116.7(3) . . ?
N3 C3 C1 124.1(3) . . ?
N3 C4 C5 107.7(3) . . ?
N3 C4 H4A 110.2 . . ?
C5 C4 H4A 110.2 . . ?
N3 C4 H4B 110.2 . . ?
C5 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
O2 C5 C4 111.1(3) . . ?
O2 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
O2 C5 H5B 109.4 . . ?
C4 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
O2 C6 C7 110.6(3) . . ?
O2 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 C6 108.8(3) . . ?
N3 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N4 C8 C9 116.1(3) . . ?
N4 C8 C10 113.9(3) . . ?
C9 C8 C10 130.0(3) . . ?
N5 C9 C8 177.4(4) . . ?
O6 C10 N6 118.4(3) . . ?
O6 C10 C8 116.0(3) . . ?
N6 C10 C8 125.6(3) . . ?
N6 C11 C12 109.1(3) . . ?
N6 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N6 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O5 C12 C11 111.4(3) . . ?
O5 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
O5 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
O5 C13 C14 111.2(3) . . ?
O5 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
O5 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N6 C14 C13 108.9(3) . . ?
N6 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
N6 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O1 N1 C1 120.2(3) . . ?
O1 N1 Pt1 125.7(2) . . ?
C1 N1 Pt1 114.1(2) . . ?
C3 N3 C7 126.7(3) . . ?
C3 N3 C4 121.5(3) . . ?
C7 N3 C4 111.7(3) . . ?
O4 N4 C8 120.1(3) . . ?
O4 N4 Pt1 124.9(2) . . ?
C8 N4 Pt1 115.0(2) . . ?
C10 N6 C11 127.4(3) . . ?
C10 N6 C14 120.7(3) . . ?
C11 N6 C14 111.9(3) . . ?
C6 O2 C5 111.1(3) . . ?
C3 O3 Pt1 112.9(2) . . ?
C12 O5 C13 109.3(3) . . ?
C10 O6 Pt1 114.7(2) . . ?
N1 Pt1 N4 102.51(12) . . ?
N1 Pt1 O6 177.11(11) . . ?
N4 Pt1 O6 80.34(11) . . ?
N1 Pt1 O3 81.25(11) . . ?
N4 Pt1 O3 176.15(11) . . ?
O6 Pt1 O3 95.89(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C3 O3 -7.7(5) . . . . ?
C2 C1 C3 O3 163.4(3) . . . . ?
N1 C1 C3 N3 174.8(3) . . . . ?
C2 C1 C3 N3 -14.1(6) . . . . ?
N3 C4 C5 O2 -57.7(4) . . . . ?
O2 C6 C7 N3 57.3(4) . . . . ?
N4 C8 C10 O6 -1.5(5) . . . . ?
C9 C8 C10 O6 177.1(4) . . . . ?
N4 C8 C10 N6 178.1(3) . . . . ?
C9 C8 C10 N6 -3.3(6) . . . . ?
N6 C11 C12 O5 -57.6(5) . . . . ?
O5 C13 C14 N6 57.7(4) . . . . ?
C2 C1 N1 O1 6.6(5) . . . . ?
C3 C1 N1 O1 178.5(3) . . . . ?
C2 C1 N1 Pt1 -171.7(2) . . . . ?
C3 C1 N1 Pt1 0.3(4) . . . . ?
O3 C3 N3 C7 163.4(3) . . . . ?
C1 C3 N3 C7 -19.1(5) . . . . ?
O3 C3 N3 C4 -14.2(5) . . . . ?
C1 C3 N3 C4 163.3(3) . . . . ?
C6 C7 N3 C3 124.5(4) . . . . ?
C6 C7 N3 C4 -57.7(4) . . . . ?
C5 C4 N3 C3 -124.5(3) . . . . ?
C5 C4 N3 C7 57.5(4) . . . . ?
C9 C8 N4 O4 2.1(5) . . . . ?
C10 C8 N4 O4 -179.1(3) . . . . ?
C9 C8 N4 Pt1 -176.7(3) . . . . ?
C10 C8 N4 Pt1 2.1(4) . . . . ?
O6 C10 N6 C11 179.9(4) . . . . ?
C8 C10 N6 C11 0.3(6) . . . . ?
O6 C10 N6 C14 2.7(5) . . . . ?
C8 C10 N6 C14 -176.9(3) . . . . ?
C12 C11 N6 C10 -123.3(4) . . . . ?
C12 C11 N6 C14 54.2(5) . . . . ?
C13 C14 N6 C10 123.2(4) . . . . ?
C13 C14 N6 C11 -54.5(4) . . . . ?
C7 C6 O2 C5 -59.2(4) . . . . ?
C4 C5 O2 C6 60.0(4) . . . . ?
N3 C3 O3 Pt1 -171.5(2) . . . . ?
C1 C3 O3 Pt1 10.9(4) . . . . ?
C11 C12 O5 C13 61.3(4) . . . . ?
C14 C13 O5 C12 -61.6(4) . . . . ?
N6 C10 O6 Pt1 -179.5(3) . . . . ?
C8 C10 O6 Pt1 0.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A O5 0.97 2.63 3.358(4) 131.5 2_566
C11 H11B N5 0.97 2.59 3.528(5) 162.9 .
C11 H11A N5 0.97 2.68 3.239(5) 117.3 2_656
C7 H7B O6 0.97 2.57 3.488(5) 158.1 2_665
C7 H7A N2 0.97 2.65 3.463(5) 141.4 .
C6 H6A O5 0.97 2.62 3.538(5) 158.4 1_554
C5 H5B O6 0.97 2.66 3.363(4) 130.1 2_565
C5 H5B O1 0.97 2.56 3.204(4) 124.0 1_565
C5 H5A O4 0.97 2.58 3.505(4) 159.6 2
C4 H4A O3 0.97 2.65 3.434(4) 138.1 2_665

_refine_diff_density_max         0.737
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_thin-1
_database_code_depnum_ccdc_archive 'CCDC 1451037'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 cis-Pt(II)-bis(N-piperidine-cyanoxime) 
;
_chemical_name_common            'Pt(PiPCO)2, yellow'
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 N6 O4 Pt'
_chemical_formula_sum            'C16 H20 N6 O4 Pt'
_chemical_formula_weight         555.47

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'

_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                   6.6743(10)
_cell_length_b                   17.455(3)
_cell_length_c                   30.557(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3559.9(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    108
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      54.11

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    7.920
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2013)'

_exptl_special_details           
; 
Suitable clear yellow needle crystal of the complex was 
selected for studies and placed on a MiTeGen plastic
fiber that was positioned on Cu-pin of a goniometer
head of APEX 2 diffractometer. Intensities were collected
at 100 K.  

Data were corrected for decay and absorption using the 
program SADABS (Sheldrick, G.M. (2013);SADABS,version 2.10. 
University of Gottingen, Germany) 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '4 omega scans = full sphere'
_diffrn_reflns_number            41767
_diffrn_reflns_av_unetI/netI     0.1214
_diffrn_reflns_av_R_equivalents  0.2445
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.334
_diffrn_reflns_theta_max         27.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3958
_reflns_number_gt                2206
_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       'SMART (Bruker, 2013)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-1013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'REPORT (Bruker, 2013)'

_refine_special_details          
;
 There are some residual electron density peaks:
 Highest peak   +1.84  at  0.0135  0.9059  0.2979  
[1.15 A from C9]; 
 and deepest hole   -2.15  at  0.1773  0.3656  0.2810
[0.84 A from PT1]. Both are at distances and places in the
structure that do not imply any chemical sense and 
represent "ripples" of electron density/void typical of
structures with heavy atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)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     SHELXL
_refine_ls_extinction_coef       0.00232(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3958
_refine_ls_number_parameters     245
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1385
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6215(19) 0.4841(6) 0.1245(4) 0.022(3) Uani 1 1 d . U . . .
C2 C 0.599(2) 0.5501(8) 0.0959(4) 0.028(3) Uani 1 1 d . . . . .
C3 C 0.6606(17) 0.4041(6) 0.1126(4) 0.020(2) Uani 1 1 d . U . . .
C4 C 0.612(2) 0.4197(6) 0.0320(4) 0.027(3) Uani 1 1 d . . . . .
H4A H 0.5498 0.4694 0.0398 0.032 Uiso 1 1 calc R U . . .
H4B H 0.5148 0.3907 0.0138 0.032 Uiso 1 1 calc R U . . .
C5 C 0.799(2) 0.4331(7) 0.0067(4) 0.026(3) Uani 1 1 d . . . . .
H5A H 0.8888 0.4670 0.0237 0.031 Uiso 1 1 calc R U . . .
H5B H 0.7657 0.4595 -0.0211 0.031 Uiso 1 1 calc R U . . .
C6 C 0.907(2) 0.3584(8) -0.0035(4) 0.038(4) Uani 1 1 d . . . . .
H6A H 0.8277 0.3285 -0.0249 0.046 Uiso 1 1 calc R U . . .
H6B H 1.0389 0.3698 -0.0167 0.046 Uiso 1 1 calc R U . . .
C7 C 0.936(2) 0.3118(7) 0.0375(4) 0.030(3) Uani 1 1 d . . . . .
H7A H 0.9923 0.2612 0.0296 0.036 Uiso 1 1 calc R U . . .
H7B H 1.0345 0.3380 0.0566 0.036 Uiso 1 1 calc R U . . .
C8 C 0.746(2) 0.3003(7) 0.0622(4) 0.026(3) Uani 1 1 d . . . . .
H8A H 0.6516 0.2694 0.0446 0.031 Uiso 1 1 calc R U . . .
H8B H 0.7737 0.2725 0.0898 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6533(17) 0.3893(6) 0.2958(4) 0.018(2) Uani 1 1 d . U . . .
C10 C 0.6557(18) 0.4131(6) 0.3406(4) 0.022(3) Uani 1 1 d . . . . .
C11 C 0.7008(18) 0.3130(7) 0.2784(4) 0.021(3) Uani 1 1 d . . . . .
C12 C 0.820(2) 0.1827(6) 0.2860(4) 0.022(3) Uani 1 1 d . . . . .
H12A H 0.8750 0.1927 0.2564 0.026 Uiso 1 1 calc R U . . .
H12B H 0.7270 0.1386 0.2841 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9897(19) 0.1655(6) 0.3183(4) 0.026(3) Uani 1 1 d . . . . .
H13A H 1.0629 0.1192 0.3085 0.032 Uiso 1 1 calc R U . . .
H13B H 1.0852 0.2088 0.3186 0.032 Uiso 1 1 calc R U . . .
C14 C 0.910(2) 0.1525(6) 0.3645(5) 0.030(3) Uani 1 1 d . . . . .
H14A H 1.0240 0.1445 0.3848 0.036 Uiso 1 1 calc R U . . .
H14B H 0.8256 0.1060 0.3651 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7856(18) 0.2226(7) 0.3797(4) 0.028(3) Uani 1 1 d . . . . .
H15A H 0.7228 0.2114 0.4084 0.034 Uiso 1 1 calc R U . . .
H15B H 0.8746 0.2675 0.3833 0.034 Uiso 1 1 calc R U . . .
C16 C 0.624(2) 0.2407(7) 0.3462(4) 0.026(3) Uani 1 1 d . . . . .
H16A H 0.5253 0.1984 0.3454 0.031 Uiso 1 1 calc R U . . .
H16B H 0.5528 0.2881 0.3549 0.031 Uiso 1 1 calc R U . . .
N1 N 0.6129(16) 0.4964(6) 0.1667(4) 0.030(3) Uani 1 1 d . . . . .
N2 N 0.5897(18) 0.6032(5) 0.0748(4) 0.034(3) Uani 1 1 d . . . . .
N3 N 0.6567(17) 0.3761(6) 0.0721(3) 0.027(2) Uani 1 1 d . . . . .
N4 N 0.6402(14) 0.4440(5) 0.2632(3) 0.020(2) Uani 1 1 d . U . . .
N5 N 0.6552(16) 0.4341(6) 0.3764(4) 0.027(3) Uani 1 1 d . . . . .
N6 N 0.7128(14) 0.2510(5) 0.3022(3) 0.020(2) Uani 1 1 d . . . . .
O1 O 0.5769(14) 0.5619(5) 0.1829(3) 0.032(2) Uani 1 1 d . . . . .
O2 O 0.7001(12) 0.3594(4) 0.1443(3) 0.022(2) Uani 1 1 d . U . . .
O3 O 0.6166(14) 0.5127(4) 0.2743(3) 0.028(2) Uani 1 1 d . U . . .
O4 O 0.7398(13) 0.3102(4) 0.2366(3) 0.021(2) Uani 1 1 d . . . . .
Pt1 Pt 0.67056(7) 0.40594(2) 0.20393(2) 0.01979(18) 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
C1 N1 1.307(16) . ?
C1 C2 1.454(17) . ?
C1 C3 1.465(15) . ?
C2 N2 1.130(16) . ?
C3 O2 1.271(13) . ?
C3 N3 1.332(15) . ?
C4 N3 1.474(15) . ?
C4 C5 1.489(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.522(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.506(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.489(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.483(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 N4 1.382(14) . ?
C9 C10 1.429(17) . ?
C9 C11 1.469(16) . ?
C10 N5 1.154(15) . ?
C11 O4 1.305(14) . ?
C11 N6 1.307(14) . ?
C12 N6 1.475(14) . ?
C12 C13 1.535(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.551(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N6 1.479(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N1 O1 1.270(13) . ?
N1 Pt1 1.984(10) . ?
N4 O3 1.257(11) . ?
N4 Pt1 1.939(10) . ?
O2 Pt1 2.005(8) . ?
O4 Pt1 2.000(8) . ?

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 C1 C2 117.2(11) . . ?
N1 C1 C3 114.1(10) . . ?
C2 C1 C3 128.6(11) . . ?
N2 C2 C1 176.3(15) . . ?
O2 C3 N3 119.1(10) . . ?
O2 C3 C1 115.7(10) . . ?
N3 C3 C1 125.2(11) . . ?
N3 C4 C5 110.0(11) . . ?
N3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 111.6(11) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 110.8(11) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 112.6(12) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C8 C7 109.0(10) . . ?
N3 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
N4 C9 C10 119.4(10) . . ?
N4 C9 C11 112.2(10) . . ?
C10 C9 C11 127.3(10) . . ?
N5 C10 C9 178.1(13) . . ?
O4 C11 N6 120.2(11) . . ?
O4 C11 C9 115.5(10) . . ?
N6 C11 C9 124.2(11) . . ?
N6 C12 C13 107.4(9) . . ?
N6 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
N6 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C14 C13 C12 111.6(11) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.3(10) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 110.1(11) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
N6 C16 C15 110.7(10) . . ?
N6 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O1 N1 C1 122.8(11) . . ?
O1 N1 Pt1 121.9(9) . . ?
C1 N1 Pt1 115.3(8) . . ?
C3 N3 C4 126.1(10) . . ?
C3 N3 C8 120.6(10) . . ?
C4 N3 C8 111.9(10) . . ?
O3 N4 C9 118.2(10) . . ?
O3 N4 Pt1 126.3(8) . . ?
C9 N4 Pt1 115.5(7) . . ?
C11 N6 C12 120.7(10) . . ?
C11 N6 C16 125.6(10) . . ?
C12 N6 C16 113.7(9) . . ?
C3 O2 Pt1 115.0(7) . . ?
C11 O4 Pt1 114.3(7) . . ?
N4 Pt1 N1 104.1(4) . . ?
N4 Pt1 O4 81.1(4) . . ?
N1 Pt1 O4 174.7(4) . . ?
N4 Pt1 O2 176.1(3) . . ?
N1 Pt1 O2 79.6(4) . . ?
O4 Pt1 O2 95.3(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
N1 C1 C3 O2 -6.6(16) . . . . ?
C2 C1 C3 O2 171.0(12) . . . . ?
N1 C1 C3 N3 173.1(12) . . . . ?
C2 C1 C3 N3 -9(2) . . . . ?
N3 C4 C5 C6 55.4(14) . . . . ?
C4 C5 C6 C7 -51.7(16) . . . . ?
C5 C6 C7 C8 52.3(15) . . . . ?
C6 C7 C8 N3 -55.8(14) . . . . ?
N4 C9 C11 O4 5.8(15) . . . . ?
C10 C9 C11 O4 -162.5(11) . . . . ?
N4 C9 C11 N6 -176.9(11) . . . . ?
C10 C9 C11 N6 15(2) . . . . ?
N6 C12 C13 C14 58.0(12) . . . . ?
C12 C13 C14 C15 -56.1(13) . . . . ?
C13 C14 C15 C16 53.3(14) . . . . ?
C14 C15 C16 N6 -54.4(13) . . . . ?
C2 C1 N1 O1 3.3(18) . . . . ?
C3 C1 N1 O1 -178.7(11) . . . . ?
C2 C1 N1 Pt1 -174.4(9) . . . . ?
C3 C1 N1 Pt1 3.5(14) . . . . ?
O2 C3 N3 C4 179.3(11) . . . . ?
C1 C3 N3 C4 0(2) . . . . ?
O2 C3 N3 C8 -15.5(18) . . . . ?
C1 C3 N3 C8 164.7(12) . . . . ?
C5 C4 N3 C3 105.9(14) . . . . ?
C5 C4 N3 C8 -60.4(13) . . . . ?
C7 C8 N3 C3 -107.2(13) . . . . ?
C7 C8 N3 C4 60.0(14) . . . . ?
C10 C9 N4 O3 -5.0(16) . . . . ?
C11 C9 N4 O3 -174.2(10) . . . . ?
C10 C9 N4 Pt1 172.9(9) . . . . ?
C11 C9 N4 Pt1 3.6(12) . . . . ?
O4 C11 N6 C12 16.3(17) . . . . ?
C9 C11 N6 C12 -160.9(11) . . . . ?
O4 C11 N6 C16 -163.0(11) . . . . ?
C9 C11 N6 C16 19.8(19) . . . . ?
C13 C12 N6 C11 120.4(12) . . . . ?
C13 C12 N6 C16 -60.3(12) . . . . ?
C15 C16 N6 C11 -120.5(13) . . . . ?
C15 C16 N6 C12 60.2(13) . . . . ?
N3 C3 O2 Pt1 -173.4(9) . . . . ?
C1 C3 O2 Pt1 6.4(13) . . . . ?
N6 C11 O4 Pt1 170.5(9) . . . . ?
C9 C11 O4 Pt1 -12.1(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C16 H16B O2 0.99 2.66 3.518(15) 144.8 6_556
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C16 H16B O2 0.99 2.66 3.518(15) 144.8 6_556
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C16 H16B O2 0.99 2.66 3.518(15) 144.8 6_556
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645
C4 H4A N2 0.99 2.58 3.464(15) 148.2 .
C12 H12B O1 0.99 2.63 3.516(16) 148.9 4_645
C12 H12B O3 0.99 2.45 3.019(14) 116.0 7_755
C13 H13A O1 0.99 2.62 3.411(15) 137.3 4_745
C13 H13A O3 0.99 2.45 3.070(14) 120.5 7_755
C13 H13B O4 0.99 2.65 3.462(14) 139.1 6_656
C16 H16A O1 0.99 2.63 3.512(15) 149.2 4_645

_refine_diff_density_max         1.845
_refine_diff_density_min         -2.153
_refine_diff_density_rms         0.298

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_red-synch113-Ton
_database_code_depnum_ccdc_archive 'CCDC 1451035'
_audit_update_record             
;
2016-01-31 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            'Pt(MCO)2 red dimer'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H16 N6 O6 Pt, C2 H6 O S'
_chemical_formula_sum            'C16 H22 N6 O7 Pt S'
_chemical_formula_weight         637.54


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0056 0.0027 '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 0.0104 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0176 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1744 0.1928 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -6.4485 11.8935 '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                   6.8051(9)
_cell_length_b                   13.6157(17)
_cell_length_c                   24.278(3)
_cell_angle_alpha                76.5560(10)
_cell_angle_beta                 89.595(2)
_cell_angle_gamma                75.966(2)
_cell_volume                     2119.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    67
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      54.19

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    11.730
_shelx_estimated_absorpt_T_min   0.330
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_T_max  0.817
_exptl_absorpt_process_details   ?


_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.88560
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18231
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         33.582
_diffrn_reflns_theta_full        32.097
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             8171
_reflns_number_gt                7287
_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       'Bruker APEX2 v2010.3.0'
_computing_cell_refinement       'Bruker SAINT v7.60A'
_computing_data_reduction        'Bruker SAINT v7.60A'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'


_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)+(0.0903P)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         8171
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1308
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
C1 C 0.2842(9) 0.3301(4) -0.0026(2) 0.0223(12) Uani 1 1 d . . . . .
C2 C 0.3101(9) 0.2803(4) -0.0488(2) 0.0236(12) Uani 1 1 d . . . . .
C3 C 0.2400(10) 0.2889(5) 0.0556(3) 0.0260(13) Uani 1 1 d . . . . .
C4 C 0.1646(12) 0.1627(5) 0.1362(3) 0.0396(16) Uani 1 1 d . . . . .
H4A H 0.0413 0.1366 0.1351 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1305 0.2246 0.1525 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3318(12) 0.0784(6) 0.1730(3) 0.0420(17) Uani 1 1 d . . . . .
H5A H 0.4507 0.1068 0.1767 0.050 Uiso 1 1 calc R U . . .
H5B H 0.2832 0.0568 0.2114 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4664(11) 0.0204(5) 0.0944(3) 0.0368(15) Uani 1 1 d . . . . .
H6A H 0.5124 -0.0419 0.0788 0.044 Uiso 1 1 calc R U . . .
H6B H 0.5851 0.0488 0.0982 0.044 Uiso 1 1 calc R U . . .
C7 C 0.3076(10) 0.1015(4) 0.0536(3) 0.0307(13) Uani 1 1 d . . . . .
H7A H 0.3673 0.1232 0.0168 0.037 Uiso 1 1 calc R U . . .
H7B H 0.1933 0.0718 0.0468 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2016(9) 0.7100(4) 0.0476(2) 0.0225(12) Uani 1 1 d . . . . .
C9 C 0.2024(9) 0.8161(5) 0.0233(2) 0.0270(13) Uani 1 1 d . . . . .
C10 C 0.1697(9) 0.6597(5) 0.1062(3) 0.0259(12) Uani 1 1 d . . . . .
C11 C 0.0999(10) 0.6466(5) 0.2050(3) 0.0311(14) Uani 1 1 d . . . . .
H11B H 0.2185 0.6314 0.2317 0.037 Uiso 1 1 calc R U . . .
H11A H 0.0743 0.5796 0.2017 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0839(11) 0.7105(5) 0.2269(3) 0.0354(15) Uani 1 1 d . . . . .
H12B H -0.2038 0.7212 0.2013 0.043 Uiso 1 1 calc R U . . .
H12A H -0.1105 0.6720 0.2650 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0250(12) 0.8675(5) 0.1743(3) 0.0428(17) Uani 1 1 d . . . . .
H13A H -0.0101 0.9372 0.1762 0.051 Uiso 1 1 calc R U . . .
H13B H -0.1452 0.8773 0.1490 0.051 Uiso 1 1 calc R U . . .
C14 C 0.1635(12) 0.8100(5) 0.1501(3) 0.0403(17) Uani 1 1 d . . . . .
H14B H 0.1795 0.8492 0.1112 0.048 Uiso 1 1 calc R U . . .
H14A H 0.2854 0.8040 0.1738 0.048 Uiso 1 1 calc R U . . .
C15 C 0.6558(9) 1.2064(5) 0.5147(3) 0.0216(12) Uani 1 1 d . . . . .
C16 C 0.6314(9) 1.3133(5) 0.4837(3) 0.0245(13) Uani 1 1 d . . . . .
C17 C 0.5936(9) 1.1696(4) 0.5713(3) 0.0232(12) Uani 1 1 d . . . . .
C18 C 0.5541(10) 1.3347(4) 0.6037(3) 0.0290(13) Uani 1 1 d . . . . .
H18B H 0.4185 1.3839 0.5966 0.035 Uiso 1 1 calc R U . . .
H18A H 0.6384 1.3544 0.5716 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6518(13) 1.3395(6) 0.6583(3) 0.0429(18) Uani 1 1 d . . . . .
H19A H 0.7930 1.2962 0.6627 0.051 Uiso 1 1 calc R U . . .
H19B H 0.6568 1.4123 0.6564 0.051 Uiso 1 1 calc R U . . .
C20 C 0.5503(11) 1.1970(5) 0.7121(3) 0.0313(14) Uani 1 1 d . . . . .
H20B H 0.4854 1.1697 0.7471 0.038 Uiso 1 1 calc R U . . .
H20A H 0.6933 1.1563 0.7149 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4424(10) 1.1846(5) 0.6616(2) 0.0310(14) Uani 1 1 d . . . . .
H21B H 0.4502 1.1099 0.6649 0.037 Uiso 1 1 calc R U . . .
H21A H 0.2975 1.2219 0.6601 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8498(8) 0.7960(4) 0.5022(2) 0.0205(11) Uani 1 1 d . . . . .
C23 C 0.9060(8) 0.7244(4) 0.4659(2) 0.0205(11) Uani 1 1 d . . . . .
C24 C 0.7719(8) 0.7731(4) 0.5583(2) 0.0188(11) Uani 1 1 d . . . . .
C25 C 0.9156(10) 0.5795(4) 0.5846(2) 0.0283(13) Uani 1 1 d . . . . .
H25B H 0.9991 0.5923 0.5513 0.034 Uiso 1 1 calc R U . . .
H25A H 0.8391 0.5286 0.5796 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0499(10) 0.5373(5) 0.6385(3) 0.0370(15) Uani 1 1 d . . . . .
H26A H 1.1424 0.4697 0.6368 0.044 Uiso 1 1 calc R U . . .
H26B H 1.1341 0.5862 0.6410 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8074(10) 0.6202(5) 0.6921(3) 0.0297(13) Uani 1 1 d . . . . .
H27A H 0.8908 0.6694 0.6947 0.036 Uiso 1 1 calc R U . . .
H27B H 0.7312 0.6101 0.7270 0.036 Uiso 1 1 calc R U . . .
C28 C 0.6612(9) 0.6658(5) 0.6417(2) 0.0257(12) Uani 1 1 d . . . . .
H28A H 0.5706 0.6193 0.6404 0.031 Uiso 1 1 calc R U . . .
H28B H 0.5765 0.7343 0.6448 0.031 Uiso 1 1 calc R U . . .
C1S C 1.0206(10) 0.0946(5) 0.3260(3) 0.0371(15) Uani 1 1 d . . . . .
H1C1 H 1.1643 0.0727 0.3185 0.056 Uiso 1 1 calc R U . . .
H2C1 H 1.0038 0.0749 0.3669 0.056 Uiso 1 1 calc R U . . .
H3C1 H 0.9726 0.1703 0.3123 0.056 Uiso 1 1 calc R U . . .
C2S C 0.6342(10) 0.0948(5) 0.3105(3) 0.0377(15) Uani 1 1 d . . . . .
H2C2 H 0.6124 0.1705 0.2975 0.057 Uiso 1 1 calc R U . . .
H1C2 H 0.6289 0.0757 0.3519 0.057 Uiso 1 1 calc R U . . .
H3C2 H 0.5281 0.0724 0.2932 0.057 Uiso 1 1 calc R U . . .
C3S C 0.3416(14) 0.4890(5) 0.8012(3) 0.052(2) Uani 1 1 d . . . . .
H3C3 H 0.3155 0.4561 0.7711 0.079 Uiso 1 1 calc R U . . .
H2C3 H 0.2820 0.4591 0.8361 0.079 Uiso 1 1 calc R U . . .
H1C3 H 0.4883 0.4766 0.8081 0.079 Uiso 1 1 calc R U . . .
C4S C 0.3683(13) 0.6651(6) 0.8298(3) 0.0466(19) Uani 1 1 d . . . . .
H3C4 H 0.5143 0.6411 0.8256 0.070 Uiso 1 1 calc R U . . .
H1C4 H 0.3354 0.6351 0.8685 0.070 Uiso 1 1 calc R U . . .
H2C4 H 0.3302 0.7413 0.8225 0.070 Uiso 1 1 calc R U . . .
N1 N 0.2829(8) 0.4326(4) -0.0157(2) 0.0235(11) Uani 1 1 d . . . . .
N2 N 0.3295(9) 0.2431(4) -0.0875(2) 0.0351(12) Uani 1 1 d . . . . .
N3 N 0.2344(8) 0.1917(4) 0.0780(2) 0.0303(12) Uani 1 1 d . . . . .
N4 N 0.2309(8) 0.6449(4) 0.0126(2) 0.0221(10) Uani 1 1 d . . . . .
N5 N 0.2082(9) 0.8986(4) 0.0019(3) 0.0383(13) Uani 1 1 d . . . . .
N6 N 0.1426(8) 0.7054(4) 0.1488(2) 0.0286(11) Uani 1 1 d . . . . .
N7 N 0.7226(7) 1.1314(4) 0.4865(2) 0.0196(10) Uani 1 1 d . . . . .
N8 N 0.6120(8) 1.3969(4) 0.4582(2) 0.0305(11) Uani 1 1 d . . . . .
N9 N 0.5352(7) 1.2270(4) 0.6088(2) 0.0233(10) Uani 1 1 d . . . . .
N10 N 0.8324(7) 0.8985(3) 0.47919(19) 0.0180(9) Uani 1 1 d . . . . .
N11 N 0.9512(8) 0.6694(4) 0.4368(2) 0.0304(11) Uani 1 1 d . . . . .
N12 N 0.7733(7) 0.6785(4) 0.58949(19) 0.0198(9) Uani 1 1 d . . . . .
O1 O 0.3191(7) 0.4748(3) -0.06475(17) 0.0303(9) Uani 1 1 d . . . . .
O2 O 0.2021(7) 0.3550(3) 0.08665(19) 0.0264(10) Uani 1 1 d . . . . .
O3 O 0.3906(7) -0.0097(4) 0.1490(2) 0.0387(11) Uani 1 1 d . . . . .
O4 O 0.2587(7) 0.6792(3) -0.03957(18) 0.0309(10) Uani 1 1 d . . . . .
O5 O 0.1584(7) 0.5642(3) 0.11481(18) 0.0268(9) Uani 1 1 d . . . . .
O6 O -0.0551(8) 0.8098(4) 0.2304(2) 0.0404(12) Uani 1 1 d . . . . .
O7 O 0.7772(6) 1.1539(3) 0.43684(17) 0.0241(9) Uani 1 1 d . . . . .
O8 O 0.5906(6) 1.0730(3) 0.58609(18) 0.0228(9) Uani 1 1 d . . . . .
O9 O 0.5435(9) 1.3035(4) 0.7073(2) 0.0425(12) Uani 1 1 d . . . . .
O10 O 0.8867(6) 0.9273(3) 0.43064(17) 0.0259(9) Uani 1 1 d . . . . .
O11 O 0.6874(7) 0.8527(3) 0.57843(18) 0.0225(9) Uani 1 1 d . . . . .
O12 O 0.9369(7) 0.5228(3) 0.6883(2) 0.0369(11) Uani 1 1 d . . . . .
O1S O 0.8826(9) 0.0784(4) 0.2280(2) 0.0481(13) Uani 1 1 d . . . . .
O2S O 0.3100(8) 0.6603(4) 0.7233(2) 0.0435(12) Uani 1 1 d . . . . .
Pt1 Pt 0.22000(3) 0.50094(2) 0.04709(2) 0.02112(11) Uani 1 1 d . . . . .
Pt2 Pt 0.71059(3) 0.99031(2) 0.52925(2) 0.01773(10) Uani 1 1 d . . . . .
S1 S 0.8770(3) 0.03215(12) 0.29032(7) 0.0339(4) Uani 1 1 d . . . . .
S2 S 0.2319(3) 0.62446(13) 0.78031(7) 0.0364(4) 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
C1 N1 1.354(7) . ?
C1 C2 1.429(8) . ?
C1 C3 1.453(8) . ?
C2 N2 1.159(8) . ?
C3 O2 1.282(8) . ?
C3 N3 1.319(8) . ?
C4 N3 1.483(8) . ?
C4 C5 1.521(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 O3 1.424(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O3 1.426(8) . ?
C6 C7 1.516(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 N3 1.465(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.345(8) . ?
C8 C9 1.428(8) . ?
C8 C10 1.469(8) . ?
C9 N5 1.132(8) . ?
C10 O5 1.289(7) . ?
C10 N6 1.317(8) . ?
C11 N6 1.477(8) . ?
C11 C12 1.511(9) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 O6 1.434(7) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 O6 1.445(8) . ?
C13 C14 1.524(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.472(8) . ?
C14 H14B 0.9900 . ?
C14 H14A 0.9900 . ?
C15 N7 1.348(8) . ?
C15 C16 1.444(8) . ?
C15 C17 1.446(8) . ?
C16 N8 1.140(8) . ?
C17 O8 1.285(7) . ?
C17 N9 1.331(8) . ?
C18 N9 1.480(7) . ?
C18 C19 1.510(9) . ?
C18 H18B 0.9900 . ?
C18 H18A 0.9900 . ?
C19 O9 1.445(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O9 1.418(9) . ?
C20 C21 1.497(9) . ?
C20 H20B 0.9900 . ?
C20 H20A 0.9900 . ?
C21 N9 1.482(7) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 N10 1.354(7) . ?
C22 C23 1.445(8) . ?
C22 C24 1.451(7) . ?
C23 N11 1.132(8) . ?
C24 O11 1.297(7) . ?
C24 N12 1.332(7) . ?
C25 N12 1.486(7) . ?
C25 C26 1.514(9) . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
C26 O12 1.428(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O12 1.426(7) . ?
C27 C28 1.494(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 N12 1.473(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C1S S1 1.785(7) . ?
C1S H1C1 0.9800 . ?
C1S H2C1 0.9800 . ?
C1S H3C1 0.9800 . ?
C2S S1 1.788(7) . ?
C2S H2C2 0.9800 . ?
C2S H1C2 0.9800 . ?
C2S H3C2 0.9800 . ?
C3S S2 1.766(7) . ?
C3S H3C3 0.9800 . ?
C3S H2C3 0.9800 . ?
C3S H1C3 0.9800 . ?
C4S S2 1.785(8) . ?
C4S H3C4 0.9800 . ?
C4S H1C4 0.9800 . ?
C4S H2C4 0.9800 . ?
N1 O1 1.248(6) . ?
N1 Pt1 1.957(5) . ?
N4 O4 1.274(7) . ?
N4 Pt1 1.964(5) . ?
N7 O7 1.249(6) . ?
N7 Pt2 1.981(5) . ?
N10 O10 1.236(6) . ?
N10 Pt2 1.979(5) . ?
O2 Pt1 2.029(4) . ?
O5 Pt1 2.023(4) . ?
O8 Pt2 2.025(4) . ?
O11 Pt2 2.016(4) . ?
O1S S1 1.501(5) . ?
O2S S2 1.495(5) . ?
Pt2 Pt2 3.1334(5) 2_676 ?

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 C1 C2 115.9(5) . . ?
N1 C1 C3 114.9(5) . . ?
C2 C1 C3 128.9(5) . . ?
N2 C2 C1 177.7(6) . . ?
O2 C3 N3 118.8(6) . . ?
O2 C3 C1 115.5(5) . . ?
N3 C3 C1 125.7(6) . . ?
N3 C4 C5 109.4(6) . . ?
N3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
N3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O3 C5 C4 110.9(6) . . ?
O3 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
O3 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.0 . . ?
O3 C6 C7 112.1(5) . . ?
O3 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
O3 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 C6 108.9(5) . . ?
N3 C7 H7A 109.9 . . ?
C6 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N4 C8 C9 117.0(5) . . ?
N4 C8 C10 113.4(5) . . ?
C9 C8 C10 129.5(5) . . ?
N5 C9 C8 176.7(7) . . ?
O5 C10 N6 118.7(6) . . ?
O5 C10 C8 115.7(5) . . ?
N6 C10 C8 125.5(6) . . ?
N6 C11 C12 109.3(5) . . ?
N6 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N6 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
H11B C11 H11A 108.3 . . ?
O6 C12 C11 111.5(5) . . ?
O6 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
O6 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
H12B C12 H12A 108.0 . . ?
O6 C13 C14 110.8(6) . . ?
O6 C13 H13A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 108.1 . . ?
N6 C14 C13 109.1(6) . . ?
N6 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
N6 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
H14B C14 H14A 108.3 . . ?
N7 C15 C16 117.5(5) . . ?
N7 C15 C17 114.7(5) . . ?
C16 C15 C17 127.4(6) . . ?
N8 C16 C15 178.6(7) . . ?
O8 C17 N9 117.3(5) . . ?
O8 C17 C15 116.7(5) . . ?
N9 C17 C15 126.0(5) . . ?
N9 C18 C19 108.5(5) . . ?
N9 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
N9 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
H18B C18 H18A 108.4 . . ?
O9 C19 C18 112.4(6) . . ?
O9 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
O9 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
O9 C20 C21 110.1(6) . . ?
O9 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
O9 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
H20B C20 H20A 108.1 . . ?
N9 C21 C20 110.3(5) . . ?
N9 C21 H21B 109.6 . . ?
C20 C21 H21B 109.6 . . ?
N9 C21 H21A 109.6 . . ?
C20 C21 H21A 109.6 . . ?
H21B C21 H21A 108.1 . . ?
N10 C22 C23 117.9(5) . . ?
N10 C22 C24 114.7(5) . . ?
C23 C22 C24 126.4(5) . . ?
N11 C23 C22 178.9(6) . . ?
O11 C24 N12 117.9(5) . . ?
O11 C24 C22 116.4(5) . . ?
N12 C24 C22 125.6(5) . . ?
N12 C25 C26 107.7(5) . . ?
N12 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
N12 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
H25B C25 H25A 108.5 . . ?
O12 C26 C25 112.7(5) . . ?
O12 C26 H26A 109.1 . . ?
C25 C26 H26A 109.1 . . ?
O12 C26 H26B 109.1 . . ?
C25 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
O12 C27 C28 111.4(5) . . ?
O12 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
O12 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N12 C28 C27 109.7(5) . . ?
N12 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
N12 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
S1 C1S H1C1 109.5 . . ?
S1 C1S H2C1 109.5 . . ?
H1C1 C1S H2C1 109.5 . . ?
S1 C1S H3C1 109.5 . . ?
H1C1 C1S H3C1 109.5 . . ?
H2C1 C1S H3C1 109.5 . . ?
S1 C2S H2C2 109.5 . . ?
S1 C2S H1C2 109.5 . . ?
H2C2 C2S H1C2 109.5 . . ?
S1 C2S H3C2 109.5 . . ?
H2C2 C2S H3C2 109.5 . . ?
H1C2 C2S H3C2 109.5 . . ?
S2 C3S H3C3 109.5 . . ?
S2 C3S H2C3 109.5 . . ?
H3C3 C3S H2C3 109.5 . . ?
S2 C3S H1C3 109.5 . . ?
H3C3 C3S H1C3 109.5 . . ?
H2C3 C3S H1C3 109.5 . . ?
S2 C4S H3C4 109.5 . . ?
S2 C4S H1C4 109.5 . . ?
H3C4 C4S H1C4 109.5 . . ?
S2 C4S H2C4 109.5 . . ?
H3C4 C4S H2C4 109.5 . . ?
H1C4 C4S H2C4 109.5 . . ?
O1 N1 C1 119.4(5) . . ?
O1 N1 Pt1 126.1(4) . . ?
C1 N1 Pt1 114.5(4) . . ?
C3 N3 C7 127.1(5) . . ?
C3 N3 C4 120.1(6) . . ?
C7 N3 C4 112.7(5) . . ?
O4 N4 C8 119.6(5) . . ?
O4 N4 Pt1 124.5(4) . . ?
C8 N4 Pt1 115.8(4) . . ?
C10 N6 C14 128.1(5) . . ?
C10 N6 C11 119.5(5) . . ?
C14 N6 C11 112.2(5) . . ?
O7 N7 C15 120.6(5) . . ?
O7 N7 Pt2 125.4(4) . . ?
C15 N7 Pt2 113.9(4) . . ?
C17 N9 C18 125.9(5) . . ?
C17 N9 C21 120.7(5) . . ?
C18 N9 C21 113.4(5) . . ?
O10 N10 C22 120.2(5) . . ?
O10 N10 Pt2 126.0(4) . . ?
C22 N10 Pt2 113.8(4) . . ?
C24 N12 C28 120.6(5) . . ?
C24 N12 C25 125.7(5) . . ?
C28 N12 C25 112.3(4) . . ?
C3 O2 Pt1 114.6(4) . . ?
C5 O3 C6 109.7(5) . . ?
C10 O5 Pt1 114.6(4) . . ?
C12 O6 C13 109.0(5) . . ?
C17 O8 Pt2 113.7(4) . . ?
C20 O9 C19 108.7(6) . . ?
C24 O11 Pt2 113.8(4) . . ?
C27 O12 C26 109.6(5) . . ?
N1 Pt1 N4 102.8(2) . . ?
N1 Pt1 O5 177.00(17) . . ?
N4 Pt1 O5 80.11(19) . . ?
N1 Pt1 O2 80.48(19) . . ?
N4 Pt1 O2 176.73(18) . . ?
O5 Pt1 O2 96.67(17) . . ?
N10 Pt2 N7 104.1(2) . . ?
N10 Pt2 O11 81.03(18) . . ?
N7 Pt2 O11 174.83(18) . . ?
N10 Pt2 O8 175.03(16) . . ?
N7 Pt2 O8 80.57(19) . . ?
O11 Pt2 O8 94.26(17) . . ?
N10 Pt2 Pt2 87.27(13) . 2_676 ?
N7 Pt2 Pt2 92.41(14) . 2_676 ?
O11 Pt2 Pt2 87.97(13) . 2_676 ?
O8 Pt2 Pt2 94.21(12) . 2_676 ?
O1S S1 C1S 106.6(3) . . ?
O1S S1 C2S 105.6(3) . . ?
C1S S1 C2S 96.2(3) . . ?
O2S S2 C3S 105.6(3) . . ?
O2S S2 C4S 106.6(3) . . ?
C3S S2 C4S 98.6(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
N1 C1 C3 O2 1.2(8) . . . . ?
C2 C1 C3 O2 -172.5(6) . . . . ?
N1 C1 C3 N3 -179.4(6) . . . . ?
C2 C1 C3 N3 6.9(11) . . . . ?
N3 C4 C5 O3 -56.7(7) . . . . ?
O3 C6 C7 N3 56.6(7) . . . . ?
N4 C8 C10 O5 -5.2(8) . . . . ?
C9 C8 C10 O5 173.7(6) . . . . ?
N4 C8 C10 N6 178.3(6) . . . . ?
C9 C8 C10 N6 -2.8(11) . . . . ?
N6 C11 C12 O6 -57.6(7) . . . . ?
O6 C13 C14 N6 57.6(8) . . . . ?
N7 C15 C17 O8 -6.3(8) . . . . ?
C16 C15 C17 O8 165.6(6) . . . . ?
N7 C15 C17 N9 175.3(6) . . . . ?
C16 C15 C17 N9 -12.7(10) . . . . ?
N9 C18 C19 O9 -55.1(8) . . . . ?
O9 C20 C21 N9 58.2(7) . . . . ?
N10 C22 C24 O11 3.1(7) . . . . ?
C23 C22 C24 O11 -164.6(5) . . . . ?
N10 C22 C24 N12 -179.6(5) . . . . ?
C23 C22 C24 N12 12.7(9) . . . . ?
N12 C25 C26 O12 56.5(7) . . . . ?
O12 C27 C28 N12 -57.5(6) . . . . ?
C2 C1 N1 O1 -5.4(8) . . . . ?
C3 C1 N1 O1 -180.0(5) . . . . ?
C2 C1 N1 Pt1 174.2(4) . . . . ?
C3 C1 N1 Pt1 -0.4(7) . . . . ?
O2 C3 N3 C7 -168.0(6) . . . . ?
C1 C3 N3 C7 12.6(11) . . . . ?
O2 C3 N3 C4 6.2(10) . . . . ?
C1 C3 N3 C4 -173.1(6) . . . . ?
C6 C7 N3 C3 121.7(7) . . . . ?
C6 C7 N3 C4 -52.9(7) . . . . ?
C5 C4 N3 C3 -121.5(7) . . . . ?
C5 C4 N3 C7 53.5(8) . . . . ?
C9 C8 N4 O4 0.3(8) . . . . ?
C10 C8 N4 O4 179.4(5) . . . . ?
C9 C8 N4 Pt1 -178.1(4) . . . . ?
C10 C8 N4 Pt1 1.0(7) . . . . ?
O5 C10 N6 C14 175.0(6) . . . . ?
C8 C10 N6 C14 -8.6(11) . . . . ?
O5 C10 N6 C11 -0.1(9) . . . . ?
C8 C10 N6 C11 176.3(5) . . . . ?
C13 C14 N6 C10 130.2(7) . . . . ?
C13 C14 N6 C11 -54.4(8) . . . . ?
C12 C11 N6 C10 -129.9(6) . . . . ?
C12 C11 N6 C14 54.3(7) . . . . ?
C16 C15 N7 O7 5.9(8) . . . . ?
C17 C15 N7 O7 178.7(5) . . . . ?
C16 C15 N7 Pt2 -171.1(4) . . . . ?
C17 C15 N7 Pt2 1.7(7) . . . . ?
O8 C17 N9 C18 170.9(5) . . . . ?
C15 C17 N9 C18 -10.7(10) . . . . ?
O8 C17 N9 C21 -8.8(8) . . . . ?
C15 C17 N9 C21 169.6(6) . . . . ?
C19 C18 N9 C17 -130.1(6) . . . . ?
C19 C18 N9 C21 49.5(7) . . . . ?
C20 C21 N9 C17 127.8(6) . . . . ?
C20 C21 N9 C18 -51.9(7) . . . . ?
C23 C22 N10 O10 -8.4(7) . . . . ?
C24 C22 N10 O10 -177.2(5) . . . . ?
C23 C22 N10 Pt2 170.2(4) . . . . ?
C24 C22 N10 Pt2 1.4(6) . . . . ?
O11 C24 N12 C28 7.1(8) . . . . ?
C22 C24 N12 C28 -170.2(5) . . . . ?
O11 C24 N12 C25 -158.3(5) . . . . ?
C22 C24 N12 C25 24.4(9) . . . . ?
C27 C28 N12 C24 -112.2(6) . . . . ?
C27 C28 N12 C25 55.0(6) . . . . ?
C26 C25 N12 C24 112.9(6) . . . . ?
C26 C25 N12 C28 -53.6(6) . . . . ?
N3 C3 O2 Pt1 179.2(5) . . . . ?
C1 C3 O2 Pt1 -1.4(7) . . . . ?
C4 C5 O3 C6 60.9(7) . . . . ?
C7 C6 O3 C5 -61.3(7) . . . . ?
N6 C10 O5 Pt1 -176.4(4) . . . . ?
C8 C10 O5 Pt1 6.8(7) . . . . ?
C11 C12 O6 C13 61.4(7) . . . . ?
C14 C13 O6 C12 -61.2(8) . . . . ?
N9 C17 O8 Pt2 -173.8(4) . . . . ?
C15 C17 O8 Pt2 7.6(7) . . . . ?
C21 C20 O9 C19 -63.4(8) . . . . ?
C18 C19 O9 C20 63.1(8) . . . . ?
N12 C24 O11 Pt2 176.5(4) . . . . ?
C22 C24 O11 Pt2 -5.9(6) . . . . ?
C28 C27 O12 C26 60.1(7) . . . . ?
C25 C26 O12 C27 -60.5(7) . . . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.239

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       Luminescent
