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

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

data_SSY-428
_database_code_depnum_ccdc_archive 'CCDC 1040103'
_audit_update_record             
;
2014-12-18 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C10 H26 Cl2 N4 P2 Pd'
_chemical_formula_sum            'C10 H26 Cl2 N4 P2 Pd'
_chemical_formula_weight         441.59

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

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

_cell_length_a                   11.9253(19)
_cell_length_b                   16.170(3)
_cell_length_c                   9.0441(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1744.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7520
_cell_measurement_theta_min      4.0918
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Platelet
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    1.547
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7078
_exptl_absorpt_correction_T_max  0.9267
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             10.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           200.0000

_diffrn_reflns_number            16484
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2011
	          2theta: 9.7931
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2011
	          2theta: 9.7931
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2011
	          2theta: 9.7931
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2011
	          2theta: 9.7931

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             3737
_reflns_number_gt                3576
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0219P)²+1.9348P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3737
_refine_ls_number_parameters     178
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.075

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
Pd1 Pd 0.758795(19) 0.994668(16) 0.50101(7) 0.01974(8) Uani 1 1 d . . .
Cl1 Cl 0.73793(11) 1.07837(8) 0.71566(12) 0.0388(3) Uani 1 1 d . . .
Cl2 Cl 0.77577(10) 0.87477(7) 0.65300(12) 0.0338(2) Uani 1 1 d . . .
P1 P 0.71550(9) 1.10134(7) 0.35310(12) 0.0223(2) Uani 1 1 d . . .
C1 C 0.6433(5) 1.1839(3) 0.4517(5) 0.0436(13) Uani 1 1 d . . .
H1A H 0.6205 1.2269 0.3815 0.065 Uiso 1 1 calc R . .
H1B H 0.6938 1.2077 0.5258 0.065 Uiso 1 1 calc R . .
H1C H 0.5767 1.1614 0.5009 0.065 Uiso 1 1 calc R . .
N1 N 0.6344(3) 1.0763(2) 0.2105(4) 0.0272(8) Uani 1 1 d . . .
C2 C 0.6548(4) 1.1337(3) 0.0884(4) 0.0340(10) Uani 1 1 d . . .
H2A H 0.6088 1.1842 0.1000 0.041 Uiso 1 1 calc R . .
H2B H 0.6359 1.1075 -0.0074 0.041 Uiso 1 1 calc R . .
C3 C 0.7794(4) 1.1548(3) 0.0947(5) 0.0339(10) Uani 1 1 d . . .
H3A H 0.8235 1.1159 0.0334 0.041 Uiso 1 1 calc R . .
H3B H 0.7928 1.2118 0.0589 0.041 Uiso 1 1 calc R . .
N2 N 0.8099(3) 1.1471(2) 0.2505(4) 0.0316(8) Uani 1 1 d . . .
C4 C 0.5174(4) 1.0525(3) 0.2345(6) 0.0440(12) Uani 1 1 d . . .
H4A H 0.4915 1.0187 0.1513 0.066 Uiso 1 1 calc R . .
H4B H 0.4709 1.1023 0.2421 0.066 Uiso 1 1 calc R . .
H4C H 0.5115 1.0205 0.3262 0.066 Uiso 1 1 calc R . .
C5 C 0.9097(4) 1.1876(3) 0.3056(6) 0.0425(11) Uani 1 1 d . . .
H5A H 0.9050 1.2471 0.2856 0.064 Uiso 1 1 calc R . .
H5B H 0.9758 1.1646 0.2560 0.064 Uiso 1 1 calc R . .
H5C H 0.9159 1.1785 0.4124 0.064 Uiso 1 1 calc R . .
P2 P 0.79872(9) 0.91607(6) 0.30344(11) 0.0210(2) Uani 1 1 d . . .
C6 C 0.8989(4) 0.8353(3) 0.3482(5) 0.0409(12) Uani 1 1 d . . .
H6A H 0.9227 0.8075 0.2572 0.061 Uiso 1 1 calc R . .
H6B H 0.8638 0.7950 0.4146 0.061 Uiso 1 1 calc R . .
H6C H 0.9644 0.8598 0.3970 0.061 Uiso 1 1 calc R . .
N3 N 0.6963(3) 0.8710(2) 0.2130(4) 0.0339(9) Uani 1 1 d . . .
C7 C 0.6930(4) 0.8935(3) 0.0560(5) 0.0383(12) Uani 1 1 d . . .
H7A H 0.6371 0.9376 0.0384 0.046 Uiso 1 1 calc R . .
H7B H 0.6733 0.8449 -0.0054 0.046 Uiso 1 1 calc R . .
C8 C 0.8101(4) 0.9237(3) 0.0199(5) 0.0344(10) Uani 1 1 d . . .
H8A H 0.8592 0.8768 -0.0078 0.041 Uiso 1 1 calc R . .
H8B H 0.8082 0.9636 -0.0630 0.041 Uiso 1 1 calc R . .
N4 N 0.8508(3) 0.9636(2) 0.1550(4) 0.0244(7) Uani 1 1 d . . .
C9 C 0.6011(5) 0.8305(3) 0.2801(6) 0.0526(14) Uani 1 1 d . . .
H9A H 0.5932 0.7747 0.2389 0.079 Uiso 1 1 calc R . .
H9B H 0.5330 0.8625 0.2597 0.079 Uiso 1 1 calc R . .
H9C H 0.6125 0.8268 0.3872 0.079 Uiso 1 1 calc R . .
C10 C 0.9685(4) 0.9884(3) 0.1544(6) 0.0407(11) Uani 1 1 d . . .
H10A H 0.9801 1.0314 0.0797 0.061 Uiso 1 1 calc R . .
H10B H 1.0154 0.9404 0.1311 0.061 Uiso 1 1 calc R . .
H10C H 0.9889 1.0099 0.2520 0.061 Uiso 1 1 calc R . .



# MOLECULAR GEOMETRY
_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
Pd1 P1 2.2431(12) . ?
Pd1 P2 2.2438(12) . ?
Pd1 Cl1 2.3796(12) . ?
Pd1 Cl2 2.3853(12) . ?
P1 N2 1.636(4) . ?
P1 N1 1.662(3) . ?
P1 C1 1.822(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C2 1.463(5) . ?
N1 C4 1.464(5) . ?
C2 C3 1.525(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.461(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C5 1.446(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P2 N3 1.641(4) . ?
P2 N4 1.667(3) . ?
P2 C6 1.816(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N3 C9 1.444(6) . ?
N3 C7 1.466(6) . ?
C7 C8 1.516(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.465(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 C10 1.459(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 P2 90.54(5) . . ?
P1 Pd1 Cl1 91.44(5) . . ?
P2 Pd1 Cl1 173.73(4) . . ?
P1 Pd1 Cl2 171.22(4) . . ?
P2 Pd1 Cl2 88.88(4) . . ?
Cl1 Pd1 Cl2 90.06(5) . . ?
N2 P1 N1 94.05(18) . . ?
N2 P1 C1 105.7(2) . . ?
N1 P1 C1 106.5(2) . . ?
N2 P1 Pd1 121.86(14) . . ?
N1 P1 Pd1 114.17(13) . . ?
C1 P1 Pd1 112.34(16) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 N1 C4 115.9(4) . . ?
C2 N1 P1 109.6(3) . . ?
C4 N1 P1 120.2(3) . . ?
N1 C2 C3 106.0(3) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
N1 C2 H2B 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N2 C3 C2 105.1(3) . . ?
N2 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C5 N2 C3 119.9(4) . . ?
C5 N2 P1 125.2(3) . . ?
C3 N2 P1 114.4(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 P2 N4 94.65(18) . . ?
N3 P2 C6 106.3(2) . . ?
N4 P2 C6 105.4(2) . . ?
N3 P2 Pd1 119.39(14) . . ?
N4 P2 Pd1 117.34(13) . . ?
C6 P2 Pd1 111.68(15) . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 N3 C7 119.9(4) . . ?
C9 N3 P2 125.3(3) . . ?
C7 N3 P2 113.1(3) . . ?
N3 C7 C8 105.3(3) . . ?
N3 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
N3 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
N4 C8 C7 105.5(3) . . ?
N4 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N4 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C10 N4 C8 115.9(3) . . ?
C10 N4 P2 119.2(3) . . ?
C8 N4 P2 110.2(3) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pd1 P1 N2 -65.95(17) . . . . ?
Cl1 Pd1 P1 N2 108.10(17) . . . . ?
Cl2 Pd1 P1 N2 -152.2(4) . . . . ?
P2 Pd1 P1 N1 45.76(14) . . . . ?
Cl1 Pd1 P1 N1 -140.18(14) . . . . ?
Cl2 Pd1 P1 N1 -40.4(4) . . . . ?
P2 Pd1 P1 C1 167.1(2) . . . . ?
Cl1 Pd1 P1 C1 -18.8(2) . . . . ?
Cl2 Pd1 P1 C1 80.9(4) . . . . ?
N2 P1 N1 C2 -24.8(3) . . . . ?
C1 P1 N1 C2 82.9(3) . . . . ?
Pd1 P1 N1 C2 -152.5(2) . . . . ?
N2 P1 N1 C4 -162.9(4) . . . . ?
C1 P1 N1 C4 -55.2(4) . . . . ?
Pd1 P1 N1 C4 69.4(4) . . . . ?
C4 N1 C2 C3 175.0(4) . . . . ?
P1 N1 C2 C3 34.9(4) . . . . ?
N1 C2 C3 N2 -28.9(5) . . . . ?
C2 C3 N2 C5 -159.9(4) . . . . ?
C2 C3 N2 P1 12.6(5) . . . . ?
N1 P1 N2 C5 178.5(4) . . . . ?
C1 P1 N2 C5 70.2(4) . . . . ?
Pd1 P1 N2 C5 -59.6(4) . . . . ?
N1 P1 N2 C3 6.5(3) . . . . ?
C1 P1 N2 C3 -101.9(4) . . . . ?
Pd1 P1 N2 C3 128.3(3) . . . . ?
P1 Pd1 P2 N3 -81.32(17) . . . . ?
Cl1 Pd1 P2 N3 170.3(4) . . . . ?
Cl2 Pd1 P2 N3 89.91(16) . . . . ?
P1 Pd1 P2 N4 32.00(14) . . . . ?
Cl1 Pd1 P2 N4 -76.4(5) . . . . ?
Cl2 Pd1 P2 N4 -156.76(14) . . . . ?
P1 Pd1 P2 C6 153.8(2) . . . . ?
Cl1 Pd1 P2 C6 45.4(5) . . . . ?
Cl2 Pd1 P2 C6 -34.9(2) . . . . ?
N4 P2 N3 C9 -167.2(4) . . . . ?
C6 P2 N3 C9 85.3(5) . . . . ?
Pd1 P2 N3 C9 -42.1(5) . . . . ?
N4 P2 N3 C7 -2.4(4) . . . . ?
C6 P2 N3 C7 -110.0(4) . . . . ?
Pd1 P2 N3 C7 122.7(3) . . . . ?
C9 N3 C7 C8 -172.9(4) . . . . ?
P2 N3 C7 C8 21.5(5) . . . . ?
N3 C7 C8 N4 -33.1(5) . . . . ?
C7 C8 N4 C10 172.2(4) . . . . ?
C7 C8 N4 P2 33.0(4) . . . . ?
N3 P2 N4 C10 -156.3(3) . . . . ?
C6 P2 N4 C10 -47.9(4) . . . . ?
Pd1 P2 N4 C10 77.1(3) . . . . ?
N3 P2 N4 C8 -18.7(3) . . . . ?
C6 P2 N4 C8 89.7(3) . . . . ?
Pd1 P2 N4 C8 -145.3(2) . . . . ?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_SSY-435
_database_code_depnum_ccdc_archive 'CCDC 1041007'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C8 H20 Cl2 I2 N4 P2 Pt'
_chemical_formula_sum            'C8 H20 Cl2 I2 N4 P2 Pt'
_chemical_formula_weight         754.01

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'


# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

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

_cell_length_a                   16.534(2)
_cell_length_b                   12.1735(15)
_cell_length_c                   9.4837(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1908.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8617
_cell_measurement_theta_min      4.0592
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on a glass fiber with epoxy resin and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    11.026
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3512
_exptl_absorpt_correction_T_max  0.5124
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            18154
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         4.06
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991

_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1708
	          2theta: 9.8015
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1708
	          2theta: 9.8015
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1708
	          2theta: 9.8015
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1708
	          2theta: 9.8015

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             4033
_reflns_number_gt                3947
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0097P)²+6.1204P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4033
_refine_ls_number_parameters     176
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(6)

_refine_diff_density_max         1.516
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.153

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.741216(14) 0.982771(18) 0.86680(3) 0.01790(7) Uani 1 1 d . . .
I1 I 0.83593(4) 1.00475(5) 0.64308(7) 0.03730(15) Uani 1 1 d . . .
I2 I 0.61428(3) 0.95589(5) 0.69985(7) 0.03560(14) Uani 1 1 d . . .
P1 P 0.84345(11) 0.94673(14) 1.0121(2) 0.0194(4) Uani 1 1 d . . .
Cl1 Cl 0.92554(11) 0.84071(15) 0.9117(2) 0.0307(4) Uani 1 1 d . . .
N1 N 0.8972(4) 1.0400(5) 1.0918(9) 0.0324(16) Uani 1 1 d . . .
N2 N 0.8227(4) 0.8771(5) 1.1568(7) 0.0274(14) Uani 1 1 d . . .
C1 C 0.9168(7) 1.0126(9) 1.2370(13) 0.051(3) Uani 1 1 d . . .
H1A H 0.8897 1.0640 1.3027 0.062 Uiso 1 1 calc R . .
H1B H 0.9759 1.0167 1.2526 0.062 Uiso 1 1 calc R . .
C2 C 0.8866(6) 0.8964(8) 1.2602(10) 0.041(2) Uani 1 1 d . . .
H2A H 0.9312 0.8432 1.2469 0.049 Uiso 1 1 calc R . .
H2B H 0.8651 0.8882 1.3571 0.049 Uiso 1 1 calc R . .
C3 C 0.9336(6) 1.1349(7) 1.0234(13) 0.049(3) Uani 1 1 d . . .
H3A H 0.9924 1.1254 1.0196 0.074 Uiso 1 1 calc R . .
H3B H 0.9206 1.2014 1.0771 0.074 Uiso 1 1 calc R . .
H3C H 0.9122 1.1418 0.9274 0.074 Uiso 1 1 calc R . .
C4 C 0.7890(5) 0.7657(6) 1.1504(11) 0.039(2) Uani 1 1 d . . .
H4A H 0.7649 0.7470 1.2417 0.058 Uiso 1 1 calc R . .
H4B H 0.8322 0.7133 1.1284 0.058 Uiso 1 1 calc R . .
H4C H 0.7474 0.7625 1.0770 0.058 Uiso 1 1 calc R . .
P2 P 0.66302(11) 1.01823(14) 1.0522(2) 0.0193(4) Uani 1 1 d . . .
Cl2 Cl 0.57761(13) 1.13603(16) 0.9902(3) 0.0355(5) Uani 1 1 d . . .
N3 N 0.7036(4) 1.0762(5) 1.1908(8) 0.0277(14) Uani 1 1 d . . .
N4 N 0.6167(4) 0.9225(5) 1.1404(8) 0.0266(14) Uani 1 1 d . . .
C5 C 0.6569(6) 1.0503(8) 1.3180(10) 0.038(2) Uani 1 1 d . . .
H5A H 0.6146 1.1064 1.3341 0.045 Uiso 1 1 calc R . .
H5B H 0.6928 1.0479 1.4016 0.045 Uiso 1 1 calc R . .
C6 C 0.6191(6) 0.9390(8) 1.2924(10) 0.039(2) Uani 1 1 d . . .
H6A H 0.6517 0.8807 1.3378 0.047 Uiso 1 1 calc R . .
H6B H 0.5637 0.9367 1.3320 0.047 Uiso 1 1 calc R . .
C7 C 0.7372(5) 1.1882(7) 1.1835(11) 0.035(2) Uani 1 1 d . . .
H7A H 0.7777 1.1977 1.2580 0.053 Uiso 1 1 calc R . .
H7B H 0.6936 1.2418 1.1964 0.053 Uiso 1 1 calc R . .
H7C H 0.7627 1.1995 1.0913 0.053 Uiso 1 1 calc R . .
C8 C 0.5706(5) 0.8324(6) 1.0792(11) 0.037(2) Uani 1 1 d . . .
H8A H 0.5129 0.8435 1.0979 0.055 Uiso 1 1 calc R . .
H8B H 0.5881 0.7629 1.1213 0.055 Uiso 1 1 calc R . .
H8C H 0.5798 0.8302 0.9771 0.055 Uiso 1 1 calc R . .




# MOLECULAR GEOMETRY
_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 P1 2.2242(19) . ?
Pt1 P2 2.225(2) . ?
Pt1 I2 2.6492(7) . ?
Pt1 I1 2.6505(7) . ?
P1 N1 1.628(7) . ?
P1 N2 1.650(7) . ?
P1 Cl1 2.101(3) . ?
N1 C1 1.453(14) . ?
N1 C3 1.455(11) . ?
N2 C2 1.460(11) . ?
N2 C4 1.467(10) . ?
C1 C2 1.515(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
P2 N4 1.626(7) . ?
P2 N3 1.636(7) . ?
P2 Cl2 2.097(3) . ?
N3 C5 1.467(11) . ?
N3 C7 1.473(10) . ?
N4 C6 1.455(12) . ?
N4 C8 1.456(10) . ?
C5 C6 1.512(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 89.46(7) . . ?
P1 Pt1 I2 161.41(5) . . ?
P2 Pt1 I2 92.06(5) . . ?
P1 Pt1 I1 93.82(5) . . ?
P2 Pt1 I1 163.02(5) . . ?
I2 Pt1 I1 90.12(2) . . ?
N1 P1 N2 94.9(4) . . ?
N1 P1 Cl1 106.6(3) . . ?
N2 P1 Cl1 101.3(2) . . ?
N1 P1 Pt1 124.4(3) . . ?
N2 P1 Pt1 117.3(2) . . ?
Cl1 P1 Pt1 109.36(10) . . ?
C1 N1 C3 120.9(8) . . ?
C1 N1 P1 113.7(6) . . ?
C3 N1 P1 124.9(7) . . ?
C2 N2 C4 116.9(7) . . ?
C2 N2 P1 109.0(6) . . ?
C4 N2 P1 121.3(6) . . ?
N1 C1 C2 106.2(7) . . ?
N1 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
N1 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
N2 C2 C1 106.9(7) . . ?
N2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
N2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 P2 N3 95.1(4) . . ?
N4 P2 Cl2 108.5(2) . . ?
N3 P2 Cl2 101.9(2) . . ?
N4 P2 Pt1 122.8(3) . . ?
N3 P2 Pt1 118.7(3) . . ?
Cl2 P2 Pt1 107.62(11) . . ?
C5 N3 C7 115.8(7) . . ?
C5 N3 P2 110.7(5) . . ?
C7 N3 P2 121.1(6) . . ?
C6 N4 C8 120.9(7) . . ?
C6 N4 P2 113.4(6) . . ?
C8 N4 P2 125.5(6) . . ?
N3 C5 C6 106.1(7) . . ?
N3 C5 H5A 110.5 . . ?
C6 C5 H5A 110.5 . . ?
N3 C5 H5B 110.5 . . ?
C6 C5 H5B 110.5 . . ?
H5A C5 H5B 108.7 . . ?
N4 C6 C5 107.1(7) . . ?
N4 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
N4 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 N1 -77.4(4) . . . . ?
I2 Pt1 P1 N1 -172.2(4) . . . . ?
I1 Pt1 P1 N1 85.9(4) . . . . ?
P2 Pt1 P1 N2 40.6(3) . . . . ?
I2 Pt1 P1 N2 -54.2(3) . . . . ?
I1 Pt1 P1 N2 -156.1(3) . . . . ?
P2 Pt1 P1 Cl1 155.12(10) . . . . ?
I2 Pt1 P1 Cl1 60.3(2) . . . . ?
I1 Pt1 P1 Cl1 -41.56(9) . . . . ?
N2 P1 N1 C1 11.4(7) . . . . ?
Cl1 P1 N1 C1 -91.9(7) . . . . ?
Pt1 P1 N1 C1 139.5(6) . . . . ?
N2 P1 N1 C3 -177.3(7) . . . . ?
Cl1 P1 N1 C3 79.4(7) . . . . ?
Pt1 P1 N1 C3 -49.2(8) . . . . ?
N1 P1 N2 C2 -26.0(6) . . . . ?
Cl1 P1 N2 C2 82.1(5) . . . . ?
Pt1 P1 N2 C2 -159.0(5) . . . . ?
N1 P1 N2 C4 -166.2(6) . . . . ?
Cl1 P1 N2 C4 -58.1(6) . . . . ?
Pt1 P1 N2 C4 60.8(7) . . . . ?
C3 N1 C1 C2 -165.6(8) . . . . ?
P1 N1 C1 C2 6.0(11) . . . . ?
C4 N2 C2 C1 174.6(8) . . . . ?
P1 N2 C2 C1 32.4(9) . . . . ?
N1 C1 C2 N2 -23.7(11) . . . . ?
P1 Pt1 P2 N4 -83.4(3) . . . . ?
I2 Pt1 P2 N4 78.1(3) . . . . ?
I1 Pt1 P2 N4 175.2(3) . . . . ?
P1 Pt1 P2 N3 34.9(3) . . . . ?
I2 Pt1 P2 N3 -163.7(3) . . . . ?
I1 Pt1 P2 N3 -66.5(3) . . . . ?
P1 Pt1 P2 Cl2 149.74(10) . . . . ?
I2 Pt1 P2 Cl2 -48.80(9) . . . . ?
I1 Pt1 P2 Cl2 48.4(2) . . . . ?
N4 P2 N3 C5 -23.2(6) . . . . ?
Cl2 P2 N3 C5 86.9(5) . . . . ?
Pt1 P2 N3 C5 -155.2(5) . . . . ?
N4 P2 N3 C7 -163.6(6) . . . . ?
Cl2 P2 N3 C7 -53.5(6) . . . . ?
Pt1 P2 N3 C7 64.4(6) . . . . ?
N3 P2 N4 C6 9.4(7) . . . . ?
Cl2 P2 N4 C6 -95.0(6) . . . . ?
Pt1 P2 N4 C6 138.5(6) . . . . ?
N3 P2 N4 C8 -175.5(7) . . . . ?
Cl2 P2 N4 C8 80.1(7) . . . . ?
Pt1 P2 N4 C8 -46.4(8) . . . . ?
C7 N3 C5 C6 172.0(8) . . . . ?
P2 N3 C5 C6 29.3(9) . . . . ?
C8 N4 C6 C5 -168.8(7) . . . . ?
P2 N4 C6 C5 6.6(10) . . . . ?
N3 C5 C6 N4 -21.8(10) . . . . ?

####################################################################### 
# 
# 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_SSY-30
_database_code_depnum_ccdc_archive 'CCDC 1041008'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_audit_creation_date             2009-06-09


_chemical_formula_moiety         'C10 H26 Cl2 N4 P2 Pt'
_chemical_formula_sum            'C10 H26 Cl2 N4 P2 Pt'
_chemical_formula_weight         530.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna21
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'


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

_cell_length_a                   12.007(2)
_cell_length_b                   16.096(3)
_cell_length_c                   9.0774(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1754.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6879
_cell_measurement_theta_min      4.0673
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    8.479
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1853
_exptl_absorpt_correction_T_max  0.4294
_exptl_absorpt_process_details   '(Jacobson, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_measurement_method       'ω or φ'
_diffrn_reflns_reduction_process 'Lp corrections applied'

_diffrn_ambient_temperature      200(2)
_diffrn_source_power             5.0000
_diffrn_source_voltage           50.0000
_diffrn_source_current           100.0000
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32


_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.2124
	          2theta: 9.8062
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.2124
	          2theta: 9.8062
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.2124
	          2theta: 9.8062
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 3.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.2124
	          2theta: 9.8062

;


_diffrn_reflns_number            16812
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.07
_diffrn_reflns_theta_max         27.48

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.111

_reflns_number_total             3898
_reflns_number_gt                3636
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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)+(0.0019P)²+2.6770P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack(1983), 1769 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(8)
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     178
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0555
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_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 0.256761(11) 0.006297(10) 0.02610(9) 0.01773(6) Uani 1 1 d . . .
P1 P 0.29615(12) 0.08503(9) 0.2200(2) 0.0191(3) Uani 1 1 d . . .
N1 N 0.1939(4) 0.1282(3) 0.3141(6) 0.0323(13) Uani 1 1 d . . .
N2 N 0.3510(3) 0.0379(3) 0.3651(5) 0.0203(10) Uani 1 1 d . . .
C1 C 0.3917(5) 0.1686(4) 0.1752(7) 0.0346(15) Uani 1 1 d . . .
H1A H 0.3545 0.2085 0.1101 0.052 Uiso 1 1 calc R . .
H1B H 0.4573 0.1458 0.1253 0.052 Uiso 1 1 calc R . .
H1C H 0.4148 0.1967 0.2659 0.052 Uiso 1 1 calc R . .
C2 C 0.1955(5) 0.1068(4) 0.4717(7) 0.0360(16) Uani 1 1 d . . .
H2A H 0.1410 0.0623 0.4933 0.043 Uiso 1 1 calc R . .
H2B H 0.1772 0.1560 0.5325 0.043 Uiso 1 1 calc R . .
C3 C 0.3132(4) 0.0773(4) 0.5031(7) 0.0290(14) Uani 1 1 d . . .
H3A H 0.3619 0.1246 0.5294 0.035 Uiso 1 1 calc R . .
H3B H 0.3138 0.0367 0.5852 0.035 Uiso 1 1 calc R . .
C4 C 0.0975(6) 0.1677(4) 0.2501(9) 0.047(2) Uani 1 1 d . . .
H4A H 0.0307 0.1354 0.2739 0.070 Uiso 1 1 calc R . .
H4B H 0.1064 0.1705 0.1429 0.070 Uiso 1 1 calc R . .
H4C H 0.0899 0.2240 0.2899 0.070 Uiso 1 1 calc R . .
C5 C 0.4687(5) 0.0148(4) 0.3638(8) 0.0366(16) Uani 1 1 d . . .
H5A H 0.5145 0.0647 0.3760 0.055 Uiso 1 1 calc R . .
H5B H 0.4868 -0.0119 0.2698 0.055 Uiso 1 1 calc R . .
H5C H 0.4837 -0.0239 0.4447 0.055 Uiso 1 1 calc R . .
P2 P 0.21503(12) -0.10074(9) 0.1710(2) 0.0198(3) Uani 1 1 d . . .
N3 N 0.3117(4) -0.1470(3) 0.2721(6) 0.0290(12) Uani 1 1 d . . .
N4 N 0.1354(3) -0.0771(3) 0.3157(6) 0.0229(11) Uani 1 1 d . . .
C6 C 0.1441(6) -0.1846(4) 0.0717(7) 0.0360(17) Uani 1 1 d . . .
H6A H 0.1949 -0.2085 -0.0014 0.054 Uiso 1 1 calc R . .
H6B H 0.0781 -0.1624 0.0219 0.054 Uiso 1 1 calc R . .
H6C H 0.1214 -0.2278 0.1416 0.054 Uiso 1 1 calc R . .
C7 C 0.2814(5) -0.1553(4) 0.4275(8) 0.0312(15) Uani 1 1 d . . .
H7A H 0.3246 -0.1158 0.4887 0.037 Uiso 1 1 calc R . .
H7B H 0.2961 -0.2124 0.4628 0.037 Uiso 1 1 calc R . .
C8 C 0.1581(5) -0.1357(4) 0.4352(7) 0.0301(14) Uani 1 1 d . . .
H8A H 0.1136 -0.1870 0.4225 0.036 Uiso 1 1 calc R . .
H8B H 0.1393 -0.1106 0.5316 0.036 Uiso 1 1 calc R . .
C9 C 0.4108(5) -0.1851(4) 0.2155(8) 0.0389(17) Uani 1 1 d . . .
H9A H 0.4760 -0.1615 0.2652 0.058 Uiso 1 1 calc R . .
H9B H 0.4161 -0.1746 0.1094 0.058 Uiso 1 1 calc R . .
H9C H 0.4079 -0.2451 0.2333 0.058 Uiso 1 1 calc R . .
C10 C 0.0189(5) -0.0555(4) 0.2936(10) 0.0399(18) Uani 1 1 d . . .
H10A H -0.0241 -0.1060 0.2733 0.060 Uiso 1 1 calc R . .
H10B H 0.0124 -0.0172 0.2101 0.060 Uiso 1 1 calc R . .
H10C H -0.0101 -0.0287 0.3826 0.060 Uiso 1 1 calc R . .
Cl1 Cl 0.23313(14) -0.07545(11) -0.1896(2) 0.0358(4) Uani 1 1 d . . .
Cl2 Cl 0.27844(14) 0.12360(10) -0.1308(2) 0.0323(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
Pt1 P1 2.220(2) . ?
Pt1 P2 2.2244(18) . ?
Pt1 Cl1 2.3764(19) . ?
Pt1 Cl2 2.3793(18) . ?
P1 N1 1.649(5) . ?
P1 N2 1.656(5) . ?
P1 C1 1.814(6) . ?
N1 C4 1.443(8) . ?
N1 C2 1.471(8) . ?
N2 C5 1.461(7) . ?
N2 C3 1.475(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.519(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P2 N3 1.656(5) . ?
P2 N4 1.669(5) . ?
P2 C6 1.833(6) . ?
N3 C9 1.433(7) . ?
N3 C7 1.463(8) . ?
N4 C10 1.455(7) . ?
N4 C8 1.464(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.515(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 91.23(8) . . ?
P1 Pt1 Cl1 174.25(6) . . ?
P2 Pt1 Cl1 91.80(7) . . ?
P1 Pt1 Cl2 89.90(7) . . ?
P2 Pt1 Cl2 173.25(6) . . ?
Cl1 Pt1 Cl2 87.66(8) . . ?
N1 P1 N2 94.4(3) . . ?
N1 P1 C1 105.9(3) . . ?
N2 P1 C1 105.5(3) . . ?
N1 P1 Pt1 119.5(2) . . ?
N2 P1 Pt1 116.99(18) . . ?
C1 P1 Pt1 112.4(2) . . ?
C4 N1 C2 120.4(5) . . ?
C4 N1 P1 125.0(5) . . ?
C2 N1 P1 113.3(4) . . ?
C5 N2 C3 114.4(5) . . ?
C5 N2 P1 119.6(4) . . ?
C3 N2 P1 110.9(4) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 105.6(5) . . ?
N1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
N1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
N2 C3 C2 105.1(5) . . ?
N2 C3 H3A 110.7 . . ?
C2 C3 H3A 110.7 . . ?
N2 C3 H3B 110.7 . . ?
C2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 P2 N4 93.9(3) . . ?
N3 P2 C6 105.5(3) . . ?
N4 P2 C6 106.8(3) . . ?
N3 P2 Pt1 121.20(19) . . ?
N4 P2 Pt1 114.71(18) . . ?
C6 P2 Pt1 112.6(2) . . ?
C9 N3 C7 120.8(5) . . ?
C9 N3 P2 125.1(5) . . ?
C7 N3 P2 113.7(4) . . ?
C10 N4 C8 115.8(5) . . ?
C10 N4 P2 119.8(5) . . ?
C8 N4 P2 109.3(4) . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 105.6(5) . . ?
N3 C7 H7A 110.6 . . ?
C8 C7 H7A 110.6 . . ?
N3 C7 H7B 110.6 . . ?
C8 C7 H7B 110.6 . . ?
H7A C7 H7B 108.8 . . ?
N4 C8 C7 106.4(5) . . ?
N4 C8 H8A 110.5 . . ?
C7 C8 H8A 110.5 . . ?
N4 C8 H8B 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 N1 -79.5(2) . . . . ?
Cl1 Pt1 P1 N1 158.7(7) . . . . ?
Cl2 Pt1 P1 N1 93.9(2) . . . . ?
P2 Pt1 P1 N2 33.27(19) . . . . ?
Cl1 Pt1 P1 N2 -88.6(7) . . . . ?
Cl2 Pt1 P1 N2 -153.39(19) . . . . ?
P2 Pt1 P1 C1 155.5(3) . . . . ?
Cl1 Pt1 P1 C1 33.6(8) . . . . ?
Cl2 Pt1 P1 C1 -31.2(3) . . . . ?
N2 P1 N1 C4 -167.5(6) . . . . ?
C1 P1 N1 C4 85.1(6) . . . . ?
Pt1 P1 N1 C4 -43.0(6) . . . . ?
N2 P1 N1 C2 -0.6(5) . . . . ?
C1 P1 N1 C2 -108.1(5) . . . . ?
Pt1 P1 N1 C2 123.9(4) . . . . ?
N1 P1 N2 C5 -156.3(5) . . . . ?
C1 P1 N2 C5 -48.4(5) . . . . ?
Pt1 P1 N2 C5 77.3(4) . . . . ?
N1 P1 N2 C3 -19.7(4) . . . . ?
C1 P1 N2 C3 88.1(4) . . . . ?
Pt1 P1 N2 C3 -146.1(3) . . . . ?
C4 N1 C2 C3 -172.9(6) . . . . ?
P1 N1 C2 C3 19.6(6) . . . . ?
C5 N2 C3 C2 172.0(5) . . . . ?
P1 N2 C3 C2 33.1(5) . . . . ?
N1 C2 C3 N2 -31.7(6) . . . . ?
P1 Pt1 P2 N3 -66.3(2) . . . . ?
Cl1 Pt1 P2 N3 108.8(2) . . . . ?
Cl2 Pt1 P2 N3 -165.9(7) . . . . ?
P1 Pt1 P2 N4 45.10(19) . . . . ?
Cl1 Pt1 P2 N4 -139.78(19) . . . . ?
Cl2 Pt1 P2 N4 -54.5(8) . . . . ?
P1 Pt1 P2 C6 167.5(3) . . . . ?
Cl1 Pt1 P2 C6 -17.4(3) . . . . ?
Cl2 Pt1 P2 C6 67.9(8) . . . . ?
N4 P2 N3 C9 179.4(5) . . . . ?
C6 P2 N3 C9 70.8(6) . . . . ?
Pt1 P2 N3 C9 -58.5(6) . . . . ?
N4 P2 N3 C7 6.5(5) . . . . ?
C6 P2 N3 C7 -102.1(5) . . . . ?
Pt1 P2 N3 C7 128.6(4) . . . . ?
N3 P2 N4 C10 -162.0(5) . . . . ?
C6 P2 N4 C10 -54.6(5) . . . . ?
Pt1 P2 N4 C10 70.9(5) . . . . ?
N3 P2 N4 C8 -25.0(4) . . . . ?
C6 P2 N4 C8 82.4(4) . . . . ?
Pt1 P2 N4 C8 -152.0(3) . . . . ?
C9 N3 C7 C8 -160.3(6) . . . . ?
P2 N3 C7 C8 12.9(6) . . . . ?
C10 N4 C8 C7 174.5(5) . . . . ?
P2 N4 C8 C7 35.6(6) . . . . ?
N3 C7 C8 N4 -29.7(7) . . . . ?

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

data_SSY-325
_database_code_depnum_ccdc_archive 'CCDC 1041009'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C22 H34 Cl2 N4 P2 Pt'
_chemical_formula_sum            'C22 H34 Cl2 N4 P2 Pt'
_chemical_formula_weight         682.46

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0497(4)
_cell_length_b                   32.6793(15)
_cell_length_c                   16.1968(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.935(2)
_cell_angle_gamma                90.00
_cell_volume                     5316.3(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    11773
_cell_measurement_theta_min      4.0112
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on a glass fiber with epoxy resin and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2688
_exptl_absorpt_coefficient_mu    5.617
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2240
_exptl_absorpt_correction_T_max  0.7292
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            40696
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.01
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measurement_details      
;
scan:
	Number of images: 600
	           Slice: -80.0000 - 100.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.2284
	          2theta: 24.7839
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.2284
	          2theta: 24.7839
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.2284
	          2theta: 24.7839
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.2284
	          2theta: 24.7839
scan:
	Number of images: 200
	           Slice: -15.0000 - 45.0000
	     Image width: 0.3000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.2284
	          2theta: 24.7839

;

# REFINEMENT DATA
_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. 
;
_reflns_number_total             11745
_reflns_number_gt                10334
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0000P)²+21.1525P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11745
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.696
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.124

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.906858(18) 0.081547(7) 0.673268(14) 0.02263(6) Uani 1 1 d . . .
Cl1 Cl 0.84049(13) 0.14837(4) 0.63343(10) 0.0361(4) Uani 1 1 d . . .
Cl2 Cl 1.13217(12) 0.10156(5) 0.66061(10) 0.0378(4) Uani 1 1 d . . .
P1 P 0.68997(12) 0.06853(5) 0.67523(10) 0.0244(3) Uani 1 1 d . . .
P2 P 0.98749(13) 0.02213(5) 0.71971(10) 0.0274(3) Uani 1 1 d . . .
N1 N 0.6073(4) 0.08623(17) 0.7546(3) 0.0362(12) Uani 1 1 d . . .
N2 N 0.6346(4) 0.02086(15) 0.6868(3) 0.0324(12) Uani 1 1 d . . .
N3 N 0.8851(5) -0.01400(16) 0.7537(4) 0.0414(14) Uani 1 1 d . . .
N4 N 1.0566(5) -0.00941(17) 0.6535(4) 0.0436(14) Uani 1 1 d . . .
C1 C 0.5152(6) 0.0566(2) 0.7879(5) 0.051(2) Uani 1 1 d . . .
H1A H 0.4263 0.0691 0.7939 0.062 Uiso 1 1 calc R . .
H1B H 0.5480 0.0470 0.8429 0.062 Uiso 1 1 calc R . .
C2 C 0.5068(6) 0.0211(2) 0.7273(5) 0.051(2) Uani 1 1 d . . .
H2A H 0.4927 -0.0050 0.7567 0.062 Uiso 1 1 calc R . .
H2B H 0.4326 0.0252 0.6864 0.062 Uiso 1 1 calc R . .
C3 C 0.6276(8) 0.1241(2) 0.7972(5) 0.060(2) Uani 1 1 d . . .
H3A H 0.5438 0.1395 0.7970 0.090 Uiso 1 1 calc R . .
H3B H 0.6953 0.1402 0.7696 0.090 Uiso 1 1 calc R . .
H3C H 0.6575 0.1187 0.8544 0.090 Uiso 1 1 calc R . .
C4 C 0.6476(7) -0.0083(2) 0.6205(5) 0.0474(18) Uani 1 1 d . . .
H4A H 0.6409 -0.0361 0.6424 0.071 Uiso 1 1 calc R . .
H4B H 0.7342 -0.0047 0.5954 0.071 Uiso 1 1 calc R . .
H4C H 0.5764 -0.0037 0.5786 0.071 Uiso 1 1 calc R . .
C5 C 0.6049(5) 0.08695(17) 0.5814(4) 0.0233(12) Uani 1 1 d . . .
C6 C 0.6646(5) 0.08609(18) 0.5057(4) 0.0270(13) Uani 1 1 d . . .
H6A H 0.7552 0.0781 0.5029 0.032 Uiso 1 1 calc R . .
C7 C 0.5945(5) 0.09672(18) 0.4340(4) 0.0308(14) Uani 1 1 d . . .
H7A H 0.6368 0.0953 0.3825 0.037 Uiso 1 1 calc R . .
C8 C 0.4618(5) 0.10954(18) 0.4365(4) 0.0283(13) Uani 1 1 d . . .
C9 C 0.4018(5) 0.10979(18) 0.5125(4) 0.0292(13) Uani 1 1 d . . .
H9A H 0.3112 0.1178 0.5154 0.035 Uiso 1 1 calc R . .
C10 C 0.4709(5) 0.09865(18) 0.5840(4) 0.0275(13) Uani 1 1 d . . .
H10A H 0.4276 0.0989 0.6352 0.033 Uiso 1 1 calc R . .
C11 C 0.3867(6) 0.1233(2) 0.3595(4) 0.0414(16) Uani 1 1 d . . .
H11A H 0.2942 0.1139 0.3612 0.062 Uiso 1 1 calc R . .
H11B H 0.4284 0.1116 0.3110 0.062 Uiso 1 1 calc R . .
H11C H 0.3887 0.1532 0.3561 0.062 Uiso 1 1 calc R . .
C12 C 0.9386(7) -0.0545(2) 0.7405(6) 0.061(2) Uani 1 1 d . . .
H12A H 0.8660 -0.0749 0.7354 0.073 Uiso 1 1 calc R . .
H12B H 0.9995 -0.0625 0.7871 0.073 Uiso 1 1 calc R . .
C13 C 1.0126(7) -0.0519(2) 0.6616(6) 0.064(3) Uani 1 1 d . . .
H13A H 1.0902 -0.0706 0.6637 0.077 Uiso 1 1 calc R . .
H13B H 0.9536 -0.0597 0.6140 0.077 Uiso 1 1 calc R . .
C14 C 0.8204(7) -0.0086(3) 0.8317(5) 0.058(2) Uani 1 1 d . . .
H14A H 0.7420 -0.0264 0.8331 0.087 Uiso 1 1 calc R . .
H14B H 0.7930 0.0200 0.8374 0.087 Uiso 1 1 calc R . .
H14C H 0.8827 -0.0159 0.8772 0.087 Uiso 1 1 calc R . .
C15 C 1.1438(7) 0.0013(3) 0.5879(5) 0.063(2) Uani 1 1 d . . .
H15A H 1.2310 -0.0115 0.5982 0.094 Uiso 1 1 calc R . .
H15B H 1.1542 0.0311 0.5858 0.094 Uiso 1 1 calc R . .
H15C H 1.1054 -0.0085 0.5351 0.094 Uiso 1 1 calc R . .
C16 C 1.1068(5) 0.03118(18) 0.8048(4) 0.0254(12) Uani 1 1 d . . .
C17 C 1.2043(5) 0.00161(17) 0.8232(4) 0.0262(13) Uani 1 1 d . . .
H17A H 1.2125 -0.0216 0.7884 0.031 Uiso 1 1 calc R . .
C18 C 1.2885(5) 0.00614(18) 0.8918(4) 0.0292(13) Uani 1 1 d . . .
H18A H 1.3533 -0.0143 0.9042 0.035 Uiso 1 1 calc R . .
C19 C 1.2799(5) 0.04011(18) 0.9429(4) 0.0279(13) Uani 1 1 d . . .
C20 C 1.1809(5) 0.06856(19) 0.9260(4) 0.0307(13) Uani 1 1 d . . .
H20A H 1.1712 0.0914 0.9616 0.037 Uiso 1 1 calc R . .
C21 C 1.0952(5) 0.06407(19) 0.8573(4) 0.0334(14) Uani 1 1 d . . .
H21A H 1.0278 0.0839 0.8464 0.040 Uiso 1 1 calc R . .
C22 C 1.3805(6) 0.0465(2) 1.0131(4) 0.0410(16) Uani 1 1 d . . .
H22A H 1.4634 0.0571 0.9913 0.062 Uiso 1 1 calc R . .
H22B H 1.3981 0.0203 1.0411 0.062 Uiso 1 1 calc R . .
H22C H 1.3452 0.0661 1.0525 0.062 Uiso 1 1 calc R . .
Pt2 Pt 0.539396(18) 0.344598(7) 0.620433(14) 0.02219(6) Uani 1 1 d . . .
Cl3 Cl 0.30931(12) 0.35919(5) 0.63559(9) 0.0327(3) Uani 1 1 d . . .
Cl4 Cl 0.59086(13) 0.40860(4) 0.68254(10) 0.0308(3) Uani 1 1 d . . .
P3 P 0.46949(13) 0.28576(5) 0.56474(10) 0.0259(3) Uani 1 1 d . . .
P4 P 0.75861(13) 0.33516(5) 0.61619(10) 0.0283(3) Uani 1 1 d . . .
N5 N 0.4143(5) 0.25097(16) 0.6296(3) 0.0383(13) Uani 1 1 d . . .
N6 N 0.5733(5) 0.25315(16) 0.5203(3) 0.0365(13) Uani 1 1 d . . .
N7 N 0.8176(5) 0.29136(17) 0.5808(4) 0.0455(15) Uani 1 1 d . . .
N8 N 0.8444(5) 0.36313(19) 0.5505(3) 0.0419(14) Uani 1 1 d . . .
C23 C 0.4743(8) 0.2105(2) 0.6182(5) 0.058(2) Uani 1 1 d . . .
H23A H 0.4062 0.1887 0.6223 0.069 Uiso 1 1 calc R . .
H23B H 0.5454 0.2055 0.6607 0.069 Uiso 1 1 calc R . .
C24 C 0.5309(7) 0.2107(2) 0.5334(5) 0.056(2) Uani 1 1 d . . .
H24A H 0.6075 0.1917 0.5308 0.067 Uiso 1 1 calc R . .
H24B H 0.4626 0.2025 0.4912 0.067 Uiso 1 1 calc R . .
C25 C 0.3722(10) 0.2604(3) 0.7116(5) 0.078(3) Uani 1 1 d . . .
H25A H 0.3239 0.2369 0.7337 0.117 Uiso 1 1 calc R . .
H25B H 0.3136 0.2844 0.7095 0.117 Uiso 1 1 calc R . .
H25C H 0.4504 0.2662 0.7475 0.117 Uiso 1 1 calc R . .
C26 C 0.6233(7) 0.2624(2) 0.4391(5) 0.052(2) Uani 1 1 d . . .
H26A H 0.7042 0.2465 0.4304 0.078 Uiso 1 1 calc R . .
H26B H 0.6437 0.2916 0.4356 0.078 Uiso 1 1 calc R . .
H26C H 0.5555 0.2552 0.3966 0.078 Uiso 1 1 calc R . .
C27 C 0.3408(5) 0.29381(18) 0.4850(4) 0.0262(12) Uani 1 1 d . . .
C28 C 0.3418(5) 0.32745(18) 0.4336(4) 0.0302(13) Uani 1 1 d . . .
H28A H 0.4034 0.3489 0.4451 0.036 Uiso 1 1 calc R . .
C29 C 0.2548(6) 0.3307(2) 0.3656(4) 0.0362(15) Uani 1 1 d . . .
H29A H 0.2578 0.3541 0.3309 0.043 Uiso 1 1 calc R . .
C30 C 0.1638(6) 0.2999(2) 0.3485(4) 0.0388(16) Uani 1 1 d . . .
C31 C 0.1629(6) 0.2659(2) 0.3989(4) 0.0388(16) Uani 1 1 d . . .
H31A H 0.1020 0.2443 0.3868 0.047 Uiso 1 1 calc R . .
C32 C 0.2502(5) 0.26269(19) 0.4677(4) 0.0336(14) Uani 1 1 d . . .
H32A H 0.2475 0.2393 0.5024 0.040 Uiso 1 1 calc R . .
C33 C 0.0660(7) 0.3033(3) 0.2757(5) 0.064(2) Uani 1 1 d . . .
H33A H 0.1062 0.2920 0.2264 0.096 Uiso 1 1 calc R . .
H33B H 0.0433 0.3321 0.2663 0.096 Uiso 1 1 calc R . .
H33C H -0.0149 0.2879 0.2875 0.096 Uiso 1 1 calc R . .
C34 C 0.9352(7) 0.2976(3) 0.5310(7) 0.077(3) Uani 1 1 d . . .
H34A H 0.9394 0.2764 0.4873 0.092 Uiso 1 1 calc R . .
H34B H 1.0176 0.2961 0.5661 0.092 Uiso 1 1 calc R . .
C35 C 0.9200(8) 0.3390(3) 0.4935(6) 0.078(3) Uani 1 1 d . . .
H35A H 1.0083 0.3516 0.4856 0.094 Uiso 1 1 calc R . .
H35B H 0.8722 0.3372 0.4392 0.094 Uiso 1 1 calc R . .
C36 C 0.8198(8) 0.2557(2) 0.6329(6) 0.072(3) Uani 1 1 d . . .
H36A H 0.8203 0.2310 0.5986 0.108 Uiso 1 1 calc R . .
H36B H 0.7407 0.2556 0.6667 0.108 Uiso 1 1 calc R . .
H36C H 0.9000 0.2562 0.6691 0.108 Uiso 1 1 calc R . .
C37 C 0.8214(8) 0.4058(2) 0.5309(5) 0.061(2) Uani 1 1 d . . .
H37A H 0.9070 0.4198 0.5262 0.092 Uiso 1 1 calc R . .
H37B H 0.7711 0.4186 0.5749 0.092 Uiso 1 1 calc R . .
H37C H 0.7705 0.4079 0.4784 0.092 Uiso 1 1 calc R . .
C38 C 0.8370(5) 0.34035(17) 0.7183(4) 0.0273(13) Uani 1 1 d . . .
C39 C 0.9762(5) 0.3425(2) 0.7244(4) 0.0343(15) Uani 1 1 d . . .
H39A H 1.0254 0.3454 0.6756 0.041 Uiso 1 1 calc R . .
C40 C 1.0426(5) 0.34052(19) 0.7997(4) 0.0356(15) Uani 1 1 d . . .
H40A H 1.1371 0.3416 0.8020 0.043 Uiso 1 1 calc R . .
C41 C 0.9748(5) 0.33694(18) 0.8733(4) 0.0333(14) Uani 1 1 d . . .
C42 C 0.8359(5) 0.3342(2) 0.8670(4) 0.0372(15) Uani 1 1 d . . .
H42A H 0.7866 0.3313 0.9157 0.045 Uiso 1 1 calc R . .
C43 C 0.7689(5) 0.3359(2) 0.7903(4) 0.0358(15) Uani 1 1 d . . .
H43A H 0.6745 0.3338 0.7875 0.043 Uiso 1 1 calc R . .
C44 C 1.0477(6) 0.3366(2) 0.9558(4) 0.0462(18) Uani 1 1 d . . .
H44A H 1.1429 0.3322 0.9479 0.069 Uiso 1 1 calc R . .
H44B H 1.0129 0.3145 0.9898 0.069 Uiso 1 1 calc R . .
H44C H 1.0349 0.3629 0.9835 0.069 Uiso 1 1 calc R . .




# MOLECULAR GEOMETRY
_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 P1 2.2221(13) . ?
Pt1 P2 2.2253(15) . ?
Pt1 Cl1 2.3667(15) . ?
Pt1 Cl2 2.3724(13) . ?
P1 N1 1.658(5) . ?
P1 N2 1.667(5) . ?
P1 C5 1.821(6) . ?
P2 N4 1.656(6) . ?
P2 N3 1.672(5) . ?
P2 C16 1.820(5) . ?
N1 C3 1.429(9) . ?
N1 C1 1.457(8) . ?
N2 C4 1.445(8) . ?
N2 C2 1.462(8) . ?
N3 C12 1.447(9) . ?
N3 C14 1.450(9) . ?
N4 C15 1.443(9) . ?
N4 C13 1.465(9) . ?
C1 C2 1.520(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.384(8) . ?
C5 C10 1.402(7) . ?
C6 C7 1.382(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.400(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.390(8) . ?
C8 C11 1.504(8) . ?
C9 C10 1.379(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.503(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.378(8) . ?
C16 C17 1.401(7) . ?
C17 C18 1.382(8) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.383(8) . ?
C19 C22 1.510(8) . ?
C20 C21 1.392(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Pt2 P3 2.2274(15) . ?
Pt2 P4 2.2279(13) . ?
Pt2 Cl4 2.3704(14) . ?
Pt2 Cl3 2.3818(13) . ?
P3 N5 1.656(5) . ?
P3 N6 1.672(5) . ?
P3 C27 1.816(5) . ?
P4 N7 1.659(5) . ?
P4 N8 1.665(6) . ?
P4 C38 1.816(6) . ?
N5 C25 1.442(9) . ?
N5 C23 1.469(9) . ?
N6 C26 1.455(9) . ?
N6 C24 1.469(8) . ?
N7 C36 1.438(9) . ?
N7 C34 1.468(9) . ?
N8 C37 1.447(9) . ?
N8 C35 1.448(9) . ?
C23 C24 1.504(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(8) . ?
C27 C32 1.388(8) . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(9) . ?
C29 H29A 0.9500 . ?
C30 C31 1.380(9) . ?
C30 C33 1.512(8) . ?
C31 C32 1.398(8) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.490(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.380(8) . ?
C38 C39 1.401(7) . ?
C39 C40 1.373(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.397(9) . ?
C40 H40A 0.9500 . ?
C41 C42 1.399(7) . ?
C41 C44 1.503(8) . ?
C42 C43 1.395(9) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 100.04(5) . . ?
P1 Pt1 Cl1 85.01(5) . . ?
P2 Pt1 Cl1 173.41(5) . . ?
P1 Pt1 Cl2 173.50(6) . . ?
P2 Pt1 Cl2 86.10(5) . . ?
Cl1 Pt1 Cl2 89.03(5) . . ?
N1 P1 N2 93.5(3) . . ?
N1 P1 C5 107.4(3) . . ?
N2 P1 C5 104.7(2) . . ?
N1 P1 Pt1 117.49(18) . . ?
N2 P1 Pt1 120.80(17) . . ?
C5 P1 Pt1 110.97(17) . . ?
N4 P2 N3 92.9(3) . . ?
N4 P2 C16 108.1(3) . . ?
N3 P2 C16 105.2(3) . . ?
N4 P2 Pt1 118.7(2) . . ?
N3 P2 Pt1 120.42(18) . . ?
C16 P2 Pt1 109.70(19) . . ?
C3 N1 C1 118.6(6) . . ?
C3 N1 P1 127.6(5) . . ?
C1 N1 P1 113.4(5) . . ?
C4 N2 C2 116.1(5) . . ?
C4 N2 P1 119.5(4) . . ?
C2 N2 P1 110.3(4) . . ?
C12 N3 C14 114.7(6) . . ?
C12 N3 P2 111.2(5) . . ?
C14 N3 P2 120.0(5) . . ?
C15 N4 C13 119.2(6) . . ?
C15 N4 P2 127.2(5) . . ?
C13 N4 P2 113.4(5) . . ?
N1 C1 C2 106.8(6) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 105.3(5) . . ?
N2 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 118.5(5) . . ?
C6 C5 P1 121.8(4) . . ?
C10 C5 P1 119.3(4) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 120.7(6) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C9 C8 C7 118.0(5) . . ?
C9 C8 C11 120.9(5) . . ?
C7 C8 C11 121.1(6) . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C5 120.3(5) . . ?
C9 C10 H10A 119.9 . . ?
C5 C10 H10A 119.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C13 105.7(6) . . ?
N3 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
N3 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
N4 C13 C12 106.8(6) . . ?
N4 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
N4 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.7(5) . . ?
C21 C16 P2 121.8(4) . . ?
C17 C16 P2 119.2(4) . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 121.1(5) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 C22 121.0(6) . . ?
C18 C19 C22 120.4(5) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C16 C21 C20 120.8(5) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 Pt2 P4 99.59(5) . . ?
P3 Pt2 Cl4 174.18(5) . . ?
P4 Pt2 Cl4 86.19(5) . . ?
P3 Pt2 Cl3 85.44(5) . . ?
P4 Pt2 Cl3 174.48(6) . . ?
Cl4 Pt2 Cl3 88.75(5) . . ?
N5 P3 N6 93.6(3) . . ?
N5 P3 C27 107.7(3) . . ?
N6 P3 C27 103.1(3) . . ?
N5 P3 Pt2 116.3(2) . . ?
N6 P3 Pt2 122.13(18) . . ?
C27 P3 Pt2 111.74(19) . . ?
N7 P4 N8 93.1(3) . . ?
N7 P4 C38 104.3(3) . . ?
N8 P4 C38 108.2(3) . . ?
N7 P4 Pt2 119.69(19) . . ?
N8 P4 Pt2 118.5(2) . . ?
C38 P4 Pt2 110.98(18) . . ?
C25 N5 C23 116.3(6) . . ?
C25 N5 P3 123.6(5) . . ?
C23 N5 P3 113.0(5) . . ?
C26 N6 C24 115.9(6) . . ?
C26 N6 P3 119.8(5) . . ?
C24 N6 P3 110.6(5) . . ?
C36 N7 C34 115.9(6) . . ?
C36 N7 P4 119.6(6) . . ?
C34 N7 P4 112.0(5) . . ?
C37 N8 C35 117.9(7) . . ?
C37 N8 P4 126.0(5) . . ?
C35 N8 P4 113.7(5) . . ?
N5 C23 C24 106.3(6) . . ?
N5 C23 H23A 110.5 . . ?
C24 C23 H23A 110.5 . . ?
N5 C23 H23B 110.5 . . ?
C24 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
N6 C24 C23 104.9(6) . . ?
N6 C24 H24A 110.8 . . ?
C23 C24 H24A 110.8 . . ?
N6 C24 H24B 110.8 . . ?
C23 C24 H24B 110.8 . . ?
H24A C24 H24B 108.8 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.7(5) . . ?
C28 C27 P3 121.7(4) . . ?
C32 C27 P3 119.0(5) . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 C33 120.2(6) . . ?
C29 C30 C33 120.8(7) . . ?
C30 C31 C32 121.1(6) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C27 C32 C31 119.7(6) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N7 C34 C35 106.0(6) . . ?
N7 C34 H34A 110.5 . . ?
C35 C34 H34A 110.5 . . ?
N7 C34 H34B 110.5 . . ?
C35 C34 H34B 110.5 . . ?
H34A C34 H34B 108.7 . . ?
N8 C35 C34 106.5(7) . . ?
N8 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
N8 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
N7 C36 H36A 109.5 . . ?
N7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 H37A 109.5 . . ?
N8 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N8 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 118.0(5) . . ?
C43 C38 P4 123.2(4) . . ?
C39 C38 P4 118.0(5) . . ?
C40 C39 C38 120.9(6) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.7(5) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C42 117.3(6) . . ?
C40 C41 C44 121.5(5) . . ?
C42 C41 C44 121.3(6) . . ?
C43 C42 C41 120.9(6) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C38 C43 C42 121.2(5) . . ?
C38 C43 H43A 119.4 . . ?
C42 C43 H43A 119.4 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 N1 99.8(2) . . . . ?
Cl1 Pt1 P1 N1 -76.0(2) . . . . ?
Cl2 Pt1 P1 N1 -99.6(6) . . . . ?
P2 Pt1 P1 N2 -13.2(2) . . . . ?
Cl1 Pt1 P1 N2 171.1(2) . . . . ?
Cl2 Pt1 P1 N2 147.4(5) . . . . ?
P2 Pt1 P1 C5 -136.2(2) . . . . ?
Cl1 Pt1 P1 C5 48.1(2) . . . . ?
Cl2 Pt1 P1 C5 24.4(6) . . . . ?
P1 Pt1 P2 N4 106.1(2) . . . . ?
Cl1 Pt1 P2 N4 -114.2(5) . . . . ?
Cl2 Pt1 P2 N4 -71.7(2) . . . . ?
P1 Pt1 P2 N3 -6.7(3) . . . . ?
Cl1 Pt1 P2 N3 133.0(5) . . . . ?
Cl2 Pt1 P2 N3 175.5(3) . . . . ?
P1 Pt1 P2 C16 -128.98(19) . . . . ?
Cl1 Pt1 P2 C16 10.7(6) . . . . ?
Cl2 Pt1 P2 C16 53.18(19) . . . . ?
N2 P1 N1 C3 164.1(6) . . . . ?
C5 P1 N1 C3 -89.3(6) . . . . ?
Pt1 P1 N1 C3 36.6(7) . . . . ?
N2 P1 N1 C1 -8.4(5) . . . . ?
C5 P1 N1 C1 98.2(5) . . . . ?
Pt1 P1 N1 C1 -136.0(4) . . . . ?
N1 P1 N2 C4 164.5(4) . . . . ?
C5 P1 N2 C4 55.5(5) . . . . ?
Pt1 P1 N2 C4 -70.4(5) . . . . ?
N1 P1 N2 C2 25.9(5) . . . . ?
C5 P1 N2 C2 -83.0(5) . . . . ?
Pt1 P1 N2 C2 151.0(4) . . . . ?
N4 P2 N3 C12 24.3(5) . . . . ?
C16 P2 N3 C12 -85.3(5) . . . . ?
Pt1 P2 N3 C12 150.3(4) . . . . ?
N4 P2 N3 C14 162.3(5) . . . . ?
C16 P2 N3 C14 52.6(5) . . . . ?
Pt1 P2 N3 C14 -71.8(5) . . . . ?
N3 P2 N4 C15 168.3(6) . . . . ?
C16 P2 N4 C15 -84.7(6) . . . . ?
Pt1 P2 N4 C15 41.0(6) . . . . ?
N3 P2 N4 C13 -6.7(5) . . . . ?
C16 P2 N4 C13 100.3(5) . . . . ?
Pt1 P2 N4 C13 -134.0(4) . . . . ?
C3 N1 C1 C2 176.2(6) . . . . ?
P1 N1 C1 C2 -10.5(7) . . . . ?
C4 N2 C2 C1 -174.8(6) . . . . ?
P1 N2 C2 C1 -34.7(6) . . . . ?
N1 C1 C2 N2 27.5(7) . . . . ?
N1 P1 C5 C6 164.3(5) . . . . ?
N2 P1 C5 C6 -97.2(5) . . . . ?
Pt1 P1 C5 C6 34.6(5) . . . . ?
N1 P1 C5 C10 -22.1(5) . . . . ?
N2 P1 C5 C10 76.4(5) . . . . ?
Pt1 P1 C5 C10 -151.7(4) . . . . ?
C10 C5 C6 C7 0.4(9) . . . . ?
P1 C5 C6 C7 174.1(4) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C7 C8 C9 -2.3(9) . . . . ?
C6 C7 C8 C11 176.8(6) . . . . ?
C7 C8 C9 C10 1.4(9) . . . . ?
C11 C8 C9 C10 -177.7(6) . . . . ?
C8 C9 C10 C5 0.4(9) . . . . ?
C6 C5 C10 C9 -1.3(9) . . . . ?
P1 C5 C10 C9 -175.2(5) . . . . ?
C14 N3 C12 C13 -174.1(5) . . . . ?
P2 N3 C12 C13 -33.8(7) . . . . ?
C15 N4 C13 C12 173.0(6) . . . . ?
P2 N4 C13 C12 -11.6(7) . . . . ?
N3 C12 C13 N4 27.5(7) . . . . ?
N4 P2 C16 C21 161.7(5) . . . . ?
N3 P2 C16 C21 -100.1(5) . . . . ?
Pt1 P2 C16 C21 30.9(5) . . . . ?
N4 P2 C16 C17 -25.6(5) . . . . ?
N3 P2 C16 C17 72.6(5) . . . . ?
Pt1 P2 C16 C17 -156.4(4) . . . . ?
C21 C16 C17 C18 -1.4(8) . . . . ?
P2 C16 C17 C18 -174.4(4) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C17 C18 C19 C20 3.0(9) . . . . ?
C17 C18 C19 C22 -174.5(6) . . . . ?
C18 C19 C20 C21 -2.6(9) . . . . ?
C22 C19 C20 C21 174.9(6) . . . . ?
C17 C16 C21 C20 1.8(9) . . . . ?
P2 C16 C21 C20 174.6(5) . . . . ?
C19 C20 C21 C16 0.2(9) . . . . ?
P4 Pt2 P3 N5 103.3(2) . . . . ?
Cl4 Pt2 P3 N5 -69.6(6) . . . . ?
Cl3 Pt2 P3 N5 -74.4(2) . . . . ?
P4 Pt2 P3 N6 -9.9(2) . . . . ?
Cl4 Pt2 P3 N6 177.3(5) . . . . ?
Cl3 Pt2 P3 N6 172.4(2) . . . . ?
P4 Pt2 P3 C27 -132.4(2) . . . . ?
Cl4 Pt2 P3 C27 54.7(6) . . . . ?
Cl3 Pt2 P3 C27 49.9(2) . . . . ?
P3 Pt2 P4 N7 -2.2(3) . . . . ?
Cl4 Pt2 P4 N7 177.1(3) . . . . ?
Cl3 Pt2 P4 N7 153.5(6) . . . . ?
P3 Pt2 P4 N8 110.2(2) . . . . ?
Cl4 Pt2 P4 N8 -70.6(2) . . . . ?
Cl3 Pt2 P4 N8 -94.1(7) . . . . ?
P3 Pt2 P4 C38 -123.7(2) . . . . ?
Cl4 Pt2 P4 C38 55.5(2) . . . . ?
Cl3 Pt2 P4 C38 32.0(7) . . . . ?
N6 P3 N5 C25 148.0(6) . . . . ?
C27 P3 N5 C25 -107.0(6) . . . . ?
Pt2 P3 N5 C25 19.3(7) . . . . ?
N6 P3 N5 C23 -1.3(5) . . . . ?
C27 P3 N5 C23 103.7(5) . . . . ?
Pt2 P3 N5 C23 -130.0(4) . . . . ?
N5 P3 N6 C26 160.6(5) . . . . ?
C27 P3 N6 C26 51.5(5) . . . . ?
Pt2 P3 N6 C26 -75.0(5) . . . . ?
N5 P3 N6 C24 21.8(5) . . . . ?
C27 P3 N6 C24 -87.3(5) . . . . ?
Pt2 P3 N6 C24 146.2(4) . . . . ?
N8 P4 N7 C36 156.3(5) . . . . ?
C38 P4 N7 C36 46.6(5) . . . . ?
Pt2 P4 N7 C36 -78.2(5) . . . . ?
N8 P4 N7 C34 15.7(6) . . . . ?
C38 P4 N7 C34 -94.0(6) . . . . ?
Pt2 P4 N7 C34 141.2(5) . . . . ?
N7 P4 N8 C37 164.8(6) . . . . ?
C38 P4 N8 C37 -89.0(6) . . . . ?
Pt2 P4 N8 C37 38.4(7) . . . . ?
N7 P4 N8 C35 3.0(6) . . . . ?
C38 P4 N8 C35 109.1(6) . . . . ?
Pt2 P4 N8 C35 -123.5(5) . . . . ?
C25 N5 C23 C24 -170.3(6) . . . . ?
P3 N5 C23 C24 -18.7(7) . . . . ?
C26 N6 C24 C23 -175.5(5) . . . . ?
P3 N6 C24 C23 -35.0(7) . . . . ?
N5 C23 C24 N6 32.5(7) . . . . ?
N5 P3 C27 C28 164.0(5) . . . . ?
N6 P3 C27 C28 -97.8(5) . . . . ?
Pt2 P3 C27 C28 35.0(5) . . . . ?
N5 P3 C27 C32 -25.1(6) . . . . ?
N6 P3 C27 C32 73.0(5) . . . . ?
Pt2 P3 C27 C32 -154.1(4) . . . . ?
C32 C27 C28 C29 -0.1(9) . . . . ?
P3 C27 C28 C29 170.8(5) . . . . ?
C27 C28 C29 C30 0.5(9) . . . . ?
C28 C29 C30 C31 -1.2(10) . . . . ?
C28 C29 C30 C33 178.6(6) . . . . ?
C29 C30 C31 C32 1.5(10) . . . . ?
C33 C30 C31 C32 -178.4(6) . . . . ?
C28 C27 C32 C31 0.3(9) . . . . ?
P3 C27 C32 C31 -170.8(5) . . . . ?
C30 C31 C32 C27 -1.0(9) . . . . ?
C36 N7 C34 C35 -171.1(7) . . . . ?
P4 N7 C34 C35 -28.9(8) . . . . ?
C37 N8 C35 C34 176.7(6) . . . . ?
P4 N8 C35 C34 -19.9(8) . . . . ?
N7 C34 C35 N8 29.3(9) . . . . ?
N7 P4 C38 C43 -108.6(5) . . . . ?
N8 P4 C38 C43 153.2(5) . . . . ?
Pt2 P4 C38 C43 21.6(6) . . . . ?
N7 P4 C38 C39 60.9(5) . . . . ?
N8 P4 C38 C39 -37.3(5) . . . . ?
Pt2 P4 C38 C39 -168.9(4) . . . . ?
C43 C38 C39 C40 -0.4(9) . . . . ?
P4 C38 C39 C40 -170.5(5) . . . . ?
C38 C39 C40 C41 -1.1(10) . . . . ?
C39 C40 C41 C42 1.9(9) . . . . ?
C39 C40 C41 C44 -177.3(6) . . . . ?
C40 C41 C42 C43 -1.2(9) . . . . ?
C44 C41 C42 C43 178.0(6) . . . . ?
C39 C38 C43 C42 1.1(9) . . . . ?
P4 C38 C43 C42 170.7(5) . . . . ?
C41 C42 C43 C38 -0.3(10) . . . . ?

####################################################################### 
# 
# 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_SSY-410
_database_code_depnum_ccdc_archive 'CCDC 1041010'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C10 H26 Br2 N4 P2 Pt'
_chemical_formula_sum            'C10 H26 Br2 N4 P2 Pt'
_chemical_formula_weight         619.20

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'


# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P-421c
_symmetry_space_group_name_Hall  'P -4 2n '
_symmetry_Int_Tables_number      114

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

_cell_length_a                   19.7900(17)
_cell_length_b                   19.7900(17)
_cell_length_c                   9.3200(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3650.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8384
_cell_measurement_theta_min      4.2456
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    12.236
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3742
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             15.0000
_diffrn_source_voltage           60.0000
_diffrn_source_current           250.0000

_diffrn_reflns_number            27014
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         4.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987

_diffrn_measurement_details      
;
scan:
	Number of images: 900
	           Slice: -80.0000 - 100.0000
	     Image width: 0.2000
	        Exp time: 18.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 55.1840
	          2theta: 24.7915
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 55.1840
	          2theta: 24.7915
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 55.1840
	          2theta: 24.7915
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 55.1840
	          2theta: 24.7915
scan:
	Number of images: 300
	           Slice: -15.0000 - 45.0000
	     Image width: 0.2000
	        Exp time: 18.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 270.0000
	             XTD: 55.1840
	          2theta: 24.7915

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             4149
_reflns_number_gt                3981
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0000P)²+19.7007P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4149
_refine_ls_number_parameters     178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.154(13)

_refine_diff_density_max         1.280
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.137

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.751350(15) 0.024617(13) -0.00277(5) 0.02200(8) Uani 1 1 d . . .
Br1 Br 0.80724(6) 0.06302(6) -0.23132(11) 0.0429(3) Uani 1 1 d . . .
Br2 Br 0.68612(6) -0.05662(6) -0.15507(12) 0.0448(3) Uani 1 1 d . . .
P1 P 0.82271(11) 0.08564(11) 0.1288(3) 0.0241(5) Uani 1 1 d . . .
C1 C 0.9053(5) 0.0924(5) 0.0447(11) 0.038(3) Uani 1 1 d . . .
H1A H 0.9024 0.1224 -0.0387 0.057 Uiso 1 1 calc R . .
H1B H 0.9204 0.0476 0.0138 0.057 Uiso 1 1 calc R . .
H1C H 0.9377 0.1110 0.1138 0.057 Uiso 1 1 calc R . .
N1 N 0.8001(5) 0.1623(4) 0.1755(10) 0.039(2) Uani 1 1 d . . .
C2 C 0.8125(6) 0.1787(5) 0.3247(12) 0.047(3) Uani 1 1 d . . .
H2A H 0.7693 0.1821 0.3781 0.056 Uiso 1 1 calc R . .
H2B H 0.8368 0.2223 0.3330 0.056 Uiso 1 1 calc R . .
C3 C 0.8548(5) 0.1220(5) 0.3821(12) 0.039(2) Uani 1 1 d . . .
H3A H 0.9034 0.1332 0.3741 0.047 Uiso 1 1 calc R . .
H3B H 0.8441 0.1136 0.4844 0.047 Uiso 1 1 calc R . .
N2 N 0.8391(4) 0.0624(4) 0.2961(9) 0.0303(18) Uani 1 1 d . . .
C4 C 0.7655(6) 0.2090(5) 0.0830(13) 0.046(3) Uani 1 1 d . . .
H4A H 0.7209 0.2193 0.1231 0.069 Uiso 1 1 calc R . .
H4B H 0.7602 0.1888 -0.0124 0.069 Uiso 1 1 calc R . .
H4C H 0.7919 0.2507 0.0750 0.069 Uiso 1 1 calc R . .
C5 C 0.8842(6) 0.0048(6) 0.3256(14) 0.054(3) Uani 1 1 d . . .
H5A H 0.9312 0.0188 0.3115 0.081 Uiso 1 1 calc R . .
H5B H 0.8735 -0.0324 0.2600 0.081 Uiso 1 1 calc R . .
H5C H 0.8779 -0.0102 0.4248 0.081 Uiso 1 1 calc R . .
P2 P 0.68815(12) -0.00040(12) 0.1874(2) 0.0253(5) Uani 1 1 d . . .
C6 C 0.6026(5) -0.0200(6) 0.1381(13) 0.048(3) Uani 1 1 d . . .
H6A H 0.6016 -0.0629 0.0854 0.072 Uiso 1 1 calc R . .
H6B H 0.5846 0.0161 0.0772 0.072 Uiso 1 1 calc R . .
H6C H 0.5749 -0.0240 0.2249 0.072 Uiso 1 1 calc R . .
N3 N 0.6803(4) 0.0567(4) 0.3183(9) 0.0317(18) Uani 1 1 d . . .
C7 C 0.6745(6) 0.0234(6) 0.4565(11) 0.053(3) Uani 1 1 d . . .
H7A H 0.6264 0.0150 0.4795 0.063 Uiso 1 1 calc R . .
H7B H 0.6941 0.0522 0.5328 0.063 Uiso 1 1 calc R . .
C8 C 0.7130(7) -0.0435(6) 0.4471(12) 0.056(3) Uani 1 1 d . . .
H8A H 0.7588 -0.0389 0.4886 0.067 Uiso 1 1 calc R . .
H8B H 0.6885 -0.0796 0.4990 0.067 Uiso 1 1 calc R . .
N4 N 0.7167(5) -0.0585(5) 0.2959(9) 0.046(2) Uani 1 1 d . . .
C9 C 0.6350(6) 0.1145(6) 0.2960(14) 0.051(3) Uani 1 1 d . . .
H9A H 0.5882 0.1004 0.3125 0.076 Uiso 1 1 calc R . .
H9B H 0.6397 0.1310 0.1974 0.076 Uiso 1 1 calc R . .
H9C H 0.6468 0.1507 0.3632 0.076 Uiso 1 1 calc R . .
C10 C 0.7432(6) -0.1237(5) 0.2502(15) 0.055(3) Uani 1 1 d . . .
H10A H 0.7853 -0.1332 0.3017 0.083 Uiso 1 1 calc R . .
H10B H 0.7521 -0.1226 0.1468 0.083 Uiso 1 1 calc R . .
H10C H 0.7101 -0.1591 0.2714 0.083 Uiso 1 1 calc R . .



# MOLECULAR GEOMETRY
_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 P2 2.225(2) . ?
Pt1 P1 2.226(2) . ?
Pt1 Br2 2.5031(10) . ?
Pt1 Br1 2.5175(11) . ?
P1 N1 1.641(8) . ?
P1 N2 1.658(8) . ?
P1 C1 1.818(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 C4 1.438(12) . ?
N1 C2 1.449(13) . ?
C2 C3 1.501(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.460(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C5 1.473(13) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
P2 N4 1.633(9) . ?
P2 N3 1.670(8) . ?
P2 C6 1.797(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N3 C7 1.451(13) . ?
N3 C9 1.469(12) . ?
C7 C8 1.530(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N4 1.442(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N4 C10 1.456(13) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 92.21(9) . . ?
P2 Pt1 Br2 91.08(7) . . ?
P1 Pt1 Br2 171.06(6) . . ?
P2 Pt1 Br1 171.15(7) . . ?
P1 Pt1 Br1 91.35(7) . . ?
Br2 Pt1 Br1 86.60(4) . . ?
N1 P1 N2 93.5(4) . . ?
N1 P1 C1 106.9(5) . . ?
N2 P1 C1 104.5(5) . . ?
N1 P1 Pt1 118.4(3) . . ?
N2 P1 Pt1 119.4(3) . . ?
C1 P1 Pt1 111.9(3) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 N1 C2 120.8(8) . . ?
C4 N1 P1 124.4(7) . . ?
C2 N1 P1 114.6(7) . . ?
N1 C2 C3 105.6(8) . . ?
N1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
N1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
N2 C3 C2 106.8(8) . . ?
N2 C3 H3A 110.4 . . ?
C2 C3 H3A 110.4 . . ?
N2 C3 H3B 110.4 . . ?
C2 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C3 N2 C5 113.1(9) . . ?
C3 N2 P1 109.5(6) . . ?
C5 N2 P1 120.6(7) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 P2 N3 93.2(4) . . ?
N4 P2 C6 109.4(5) . . ?
N3 P2 C6 104.2(5) . . ?
N4 P2 Pt1 117.1(3) . . ?
N3 P2 Pt1 118.9(3) . . ?
C6 P2 Pt1 112.0(4) . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 N3 C9 115.5(9) . . ?
C7 N3 P2 110.4(7) . . ?
C9 N3 P2 118.7(7) . . ?
N3 C7 C8 107.6(9) . . ?
N3 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
N3 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N4 C8 C7 105.1(9) . . ?
N4 C8 H8A 110.7 . . ?
C7 C8 H8A 110.7 . . ?
N4 C8 H8B 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C8 N4 C10 119.2(9) . . ?
C8 N4 P2 116.2(7) . . ?
C10 N4 P2 124.6(8) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P2 Pt1 P1 N1 -78.4(4) . . . . ?
Br2 Pt1 P1 N1 170.1(5) . . . . ?
Br1 Pt1 P1 N1 93.5(4) . . . . ?
P2 Pt1 P1 N2 34.2(3) . . . . ?
Br2 Pt1 P1 N2 -77.4(6) . . . . ?
Br1 Pt1 P1 N2 -153.9(3) . . . . ?
P2 Pt1 P1 C1 156.6(4) . . . . ?
Br2 Pt1 P1 C1 45.1(6) . . . . ?
Br1 Pt1 P1 C1 -31.5(4) . . . . ?
N2 P1 N1 C4 -166.8(9) . . . . ?
C1 P1 N1 C4 86.9(10) . . . . ?
Pt1 P1 N1 C4 -40.5(10) . . . . ?
N2 P1 N1 C2 8.1(8) . . . . ?
C1 P1 N1 C2 -98.2(8) . . . . ?
Pt1 P1 N1 C2 134.4(7) . . . . ?
C4 N1 C2 C3 -174.6(9) . . . . ?
P1 N1 C2 C3 10.3(11) . . . . ?
N1 C2 C3 N2 -26.9(11) . . . . ?
C2 C3 N2 C5 171.4(9) . . . . ?
C2 C3 N2 P1 33.9(10) . . . . ?
N1 P1 N2 C3 -24.7(7) . . . . ?
C1 P1 N2 C3 83.8(7) . . . . ?
Pt1 P1 N2 C3 -150.2(6) . . . . ?
N1 P1 N2 C5 -158.5(8) . . . . ?
C1 P1 N2 C5 -50.0(9) . . . . ?
Pt1 P1 N2 C5 76.0(8) . . . . ?
P1 Pt1 P2 N4 -77.3(4) . . . . ?
Br2 Pt1 P2 N4 94.4(4) . . . . ?
Br1 Pt1 P2 N4 169.1(5) . . . . ?
P1 Pt1 P2 N3 33.5(3) . . . . ?
Br2 Pt1 P2 N3 -154.8(3) . . . . ?
Br1 Pt1 P2 N3 -80.1(6) . . . . ?
P1 Pt1 P2 C6 155.2(4) . . . . ?
Br2 Pt1 P2 C6 -33.1(4) . . . . ?
Br1 Pt1 P2 C6 41.6(7) . . . . ?
N4 P2 N3 C7 -23.0(8) . . . . ?
C6 P2 N3 C7 88.0(8) . . . . ?
Pt1 P2 N3 C7 -146.5(6) . . . . ?
N4 P2 N3 C9 -159.6(8) . . . . ?
C6 P2 N3 C9 -48.6(9) . . . . ?
Pt1 P2 N3 C9 76.9(8) . . . . ?
C9 N3 C7 C8 167.4(10) . . . . ?
P2 N3 C7 C8 29.3(11) . . . . ?
N3 C7 C8 N4 -21.5(13) . . . . ?
C7 C8 N4 C10 -172.5(10) . . . . ?
C7 C8 N4 P2 5.8(13) . . . . ?
N3 P2 N4 C8 9.6(9) . . . . ?
C6 P2 N4 C8 -96.7(10) . . . . ?
Pt1 P2 N4 C8 134.5(8) . . . . ?
N3 P2 N4 C10 -172.2(9) . . . . ?
C6 P2 N4 C10 81.5(10) . . . . ?
Pt1 P2 N4 C10 -47.3(10) . . . . ?

####################################################################### 
# 
# 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_SSY-357
_database_code_depnum_ccdc_archive 'CCDC 1041011'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-10-18 downloaded from the CCDC.
;


# CHEMICAL DATA
_chemical_formula_moiety         'C10 H26 Cl2 N4 P2 Pt'
_chemical_formula_sum            'C10 H26 Cl2 N4 P2 Pt'
_chemical_formula_weight         530.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   11.246(3)
_cell_length_b                   9.1156(19)
_cell_length_c                   17.511(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.035(5)
_cell_angle_gamma                90.00
_cell_volume                     1785.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4101
_cell_measurement_theta_min      4.3922
_cell_measurement_theta_max      27.4835

_exptl_crystal_preparation       
'mounted on the CryoLoop with Palaton oil and placed in N2 stream at 200(2) K'
_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    8.332
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2298
_exptl_absorpt_correction_T_max  0.6808
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?


# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       'ω or φ'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      200(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            8531
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.39
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -80.0000 - 100.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Phi
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 35.1115
	          2theta: 9.7852
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 0.0000
	             XTD: 35.1115
	          2theta: 9.7852
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 90.0000
	             XTD: 35.1115
	          2theta: 9.7852
scan:
	Number of images: 100
	           Slice: -30.0000 - 20.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 90.0000
	             Phi: 180.0000
	             XTD: 35.1115
	          2theta: 9.7852

;


# REFINEMENT DATA
_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. 
;
_reflns_number_total             2044
_reflns_number_gt                1973
_reflns_threshold_expression     >2sigma(I)
_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)+(0.0169P)²+9.5560P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2044
_refine_ls_number_parameters     90
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0580
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.169
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.598
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.130

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    'SIR97 (Altomare et al.,  1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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 0.5000 0.51045(2) 0.2500 0.02079(8) Uani 1 2 d S . .
C1 C 0.5516(4) 0.6841(4) 0.3281(3) 0.0298(9) Uani 1 1 d . . .
H1A H 0.6124 0.7447 0.3072 0.045 Uiso 1 1 calc R . .
H1B H 0.5844 0.6427 0.3775 0.045 Uiso 1 1 calc R . .
H1C H 0.4816 0.7445 0.3354 0.045 Uiso 1 1 calc R . .
P1 P 0.56271(9) 0.34712(11) 0.34133(6) 0.0200(2) Uani 1 1 d . . .
N1 N 0.4850(3) 0.3195(4) 0.4140(2) 0.0269(8) Uani 1 1 d . . .
C2 C 0.4958(4) 0.1708(5) 0.4446(3) 0.0329(10) Uani 1 1 d . . .
H2A H 0.4175 0.1202 0.4376 0.039 Uiso 1 1 calc R . .
H2B H 0.5238 0.1730 0.5002 0.039 Uiso 1 1 calc R . .
C3 C 0.5858(5) 0.0920(5) 0.4006(3) 0.0369(11) Uani 1 1 d . . .
H3A H 0.6663 0.0945 0.4296 0.044 Uiso 1 1 calc R . .
H3B H 0.5622 -0.0116 0.3915 0.044 Uiso 1 1 calc R . .
N2 N 0.5861(3) 0.1706(4) 0.3276(2) 0.0250(7) Uani 1 1 d . . .
C4 C 0.3868(5) 0.4098(6) 0.4340(3) 0.0392(11) Uani 1 1 d . . .
H4A H 0.3108 0.3610 0.4173 0.059 Uiso 1 1 calc R . .
H4B H 0.3894 0.5052 0.4083 0.059 Uiso 1 1 calc R . .
H4C H 0.3938 0.4243 0.4897 0.059 Uiso 1 1 calc R . .
C5 C 0.6727(5) 0.1204(6) 0.2767(3) 0.0391(11) Uani 1 1 d . . .
H5A H 0.7533 0.1235 0.3041 0.059 Uiso 1 1 calc R . .
H5B H 0.6694 0.1843 0.2315 0.059 Uiso 1 1 calc R . .
H5C H 0.6537 0.0195 0.2603 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.73745(11) 0.40978(15) 0.39422(7) 0.0415(3) Uani 1 1 d . . .



# MOLECULAR GEOMETRY
_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 C1 2.132(4) 2_655 ?
Pt1 C1 2.132(4) . ?
Pt1 P1 2.2438(11) . ?
Pt1 P1 2.2438(11) 2_655 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
P1 N1 1.637(4) . ?
P1 N2 1.652(3) . ?
P1 Cl1 2.1595(16) . ?
N1 C4 1.450(6) . ?
N1 C2 1.458(5) . ?
C2 C3 1.517(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.466(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N2 C5 1.462(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C1 84.1(3) 2_655 . ?
C1 Pt1 P1 173.61(13) 2_655 . ?
C1 Pt1 P1 89.51(13) . . ?
C1 Pt1 P1 89.51(13) 2_655 2_655 ?
C1 Pt1 P1 173.61(13) . 2_655 ?
P1 Pt1 P1 96.86(5) . 2_655 ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 P1 N2 93.99(18) . . ?
N1 P1 Cl1 104.07(14) . . ?
N2 P1 Cl1 99.72(14) . . ?
N1 P1 Pt1 120.18(13) . . ?
N2 P1 Pt1 125.81(13) . . ?
Cl1 P1 Pt1 109.50(6) . . ?
C4 N1 C2 118.4(4) . . ?
C4 N1 P1 125.6(3) . . ?
C2 N1 P1 113.5(3) . . ?
N1 C2 C3 106.7(3) . . ?
N1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
N1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
N2 C3 C2 106.0(4) . . ?
N2 C3 H3A 110.5 . . ?
C2 C3 H3A 110.5 . . ?
N2 C3 H3B 110.5 . . ?
C2 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C5 N2 C3 116.2(4) . . ?
C5 N2 P1 121.4(3) . . ?
C3 N2 P1 109.5(3) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pt1 P1 N1 79.2(12) 2_655 . . . ?
C1 Pt1 P1 N1 73.3(2) . . . . ?
P1 Pt1 P1 N1 -106.14(17) 2_655 . . . ?
C1 Pt1 P1 N2 -159.6(12) 2_655 . . . ?
C1 Pt1 P1 N2 -165.5(2) . . . . ?
P1 Pt1 P1 N2 15.12(16) 2_655 . . . ?
C1 Pt1 P1 Cl1 -41.1(12) 2_655 . . . ?
C1 Pt1 P1 Cl1 -47.03(14) . . . . ?
P1 Pt1 P1 Cl1 133.57(7) 2_655 . . . ?
N2 P1 N1 C4 -147.6(4) . . . . ?
Cl1 P1 N1 C4 111.4(4) . . . . ?
Pt1 P1 N1 C4 -11.6(5) . . . . ?
N2 P1 N1 C2 14.0(3) . . . . ?
Cl1 P1 N1 C2 -87.1(3) . . . . ?
Pt1 P1 N1 C2 150.0(3) . . . . ?
C4 N1 C2 C3 167.1(4) . . . . ?
P1 N1 C2 C3 4.1(5) . . . . ?
N1 C2 C3 N2 -23.2(5) . . . . ?
C2 C3 N2 C5 176.0(4) . . . . ?
C2 C3 N2 P1 34.0(5) . . . . ?
N1 P1 N2 C5 -168.3(4) . . . . ?
Cl1 P1 N2 C5 -63.2(4) . . . . ?
Pt1 P1 N2 C5 59.5(4) . . . . ?
N1 P1 N2 C3 -28.5(3) . . . . ?
Cl1 P1 N2 C3 76.5(3) . . . . ?
Pt1 P1 N2 C3 -160.7(3) . . . . ?

