# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_zrpttpy_mecns

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Cl F6 N4 P Pt'
_chemical_formula_weight         649.83

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'
F F 0.0171 0.0103 '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   Pnma

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

_cell_length_a                   27.144(5)
_cell_length_b                   6.5905(13)
_cell_length_c                   10.766(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1926.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7068
_cell_measurement_theta_min      2.9408
_cell_measurement_theta_max      31.5074

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    7.576
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1283
_exptl_absorpt_correction_T_max  0.6191
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18608
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         31.50
_reflns_number_total             3432
_reflns_number_gt                3099
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0528P)²+3.3588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3432
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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
C1 C 1.0987(3) 0.2500 0.5599(7) 0.0248(13) Uani 1 2 d S . .
H1 H 1.0865 0.2500 0.6426 0.030 Uiso 1 2 calc SR . .
C2 C 1.1495(3) 0.2500 0.5406(8) 0.0322(17) Uani 1 2 d S . .
H2 H 1.1718 0.2500 0.6087 0.039 Uiso 1 2 calc SR . .
C3 C 1.1668(3) 0.2500 0.4200(8) 0.0329(16) Uani 1 2 d S . .
H3 H 1.2012 0.2500 0.4045 0.040 Uiso 1 2 calc SR . .
C4 C 1.1342(3) 0.2500 0.3221(7) 0.0297(15) Uani 1 2 d S . .
H4 H 1.1459 0.2500 0.2390 0.036 Uiso 1 2 calc SR . .
C5 C 1.0843(3) 0.2500 0.3457(6) 0.0242(13) Uani 1 2 d S . .
C6 C 1.0455(3) 0.2500 0.2487(6) 0.0228(13) Uani 1 2 d S . .
C7 C 1.0524(3) 0.2500 0.1210(6) 0.0278(14) Uani 1 2 d S . .
H7 H 1.0846 0.2500 0.0864 0.033 Uiso 1 2 calc SR . .
C8 C 1.0111(3) 0.2500 0.0453(7) 0.0310(16) Uani 1 2 d S . .
H8 H 1.0150 0.2500 -0.0424 0.037 Uiso 1 2 calc SR . .
C9 C 0.9639(3) 0.2500 0.0964(7) 0.0295(15) Uani 1 2 d S . .
H9 H 0.9357 0.2500 0.0443 0.035 Uiso 1 2 calc SR . .
C10 C 0.9589(3) 0.2500 0.2261(6) 0.0233(13) Uani 1 2 d S . .
C11 C 0.9135(2) 0.2500 0.2991(6) 0.0214(12) Uani 1 2 d S . .
C12 C 0.8670(3) 0.2500 0.2493(7) 0.0283(14) Uani 1 2 d S . .
H12 H 0.8628 0.2500 0.1617 0.034 Uiso 1 2 calc SR . .
C13 C 0.8264(3) 0.2500 0.3264(8) 0.0332(16) Uani 1 2 d S . .
H13 H 0.7940 0.2500 0.2929 0.040 Uiso 1 2 calc SR . .
C14 C 0.8338(3) 0.2500 0.4548(7) 0.0303(16) Uani 1 2 d S . .
H14 H 0.8064 0.2500 0.5096 0.036 Uiso 1 2 calc SR . .
C15 C 0.8811(3) 0.2500 0.5016(7) 0.0251(14) Uani 1 2 d S . .
H15 H 0.8858 0.2500 0.5891 0.030 Uiso 1 2 calc SR . .
C1S C 0.7931(3) 0.7500 0.0964(9) 0.042(2) Uani 1 2 d S . .
H1S1 H 0.7875 0.7025 0.0112 0.063 Uiso 0.50 1 calc PR . .
H1S2 H 0.7801 0.8880 0.1054 0.063 Uiso 0.50 1 calc PR . .
H1S3 H 0.7762 0.6595 0.1547 0.063 Uiso 0.50 1 calc PR . .
C2S C 0.8458(3) 0.7500 0.1229(7) 0.0370(18) Uani 1 2 d S . .
Cl1 Cl 0.98250(9) 0.2500 0.6901(3) 0.0475(5) Uani 1 2 d S . .
F1 F 0.84558(13) 0.0793(6) 0.9160(4) 0.0482(9) Uani 1 1 d . . .
F2 F 0.8217(2) 0.2500 0.7431(5) 0.0514(14) Uani 1 2 d S . .
F3 F 0.76573(14) 0.0791(6) 0.8567(3) 0.0501(10) Uani 1 1 d . . .
F4 F 0.78940(19) 0.2500 1.0283(4) 0.0436(13) Uani 1 2 d S . .
N1 N 1.0667(2) 0.2500 0.4655(5) 0.0202(11) Uani 1 2 d S . .
N2 N 0.99908(19) 0.2500 0.2960(5) 0.0171(10) Uani 1 2 d S . .
N3 N 0.9208(2) 0.2500 0.4262(6) 0.0218(11) Uani 1 2 d S . .
N1S N 0.8865(3) 0.7500 0.1436(7) 0.049(2) Uani 1 2 d S . .
P1 P 0.80580(7) 0.2500 0.88532(18) 0.0286(4) Uani 1 2 d S . .
Pt1 Pt 0.992400(9) 0.2500 0.47578(2) 0.01811(9) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.338(9) . ?
C1 C2 1.395(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.375(9) . ?
C5 C6 1.483(9) . ?
C6 N2 1.359(8) . ?
C6 C7 1.388(9) . ?
C7 C8 1.386(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.324(8) . ?
C10 C11 1.463(9) . ?
C11 C12 1.370(9) . ?
C11 N3 1.383(9) . ?
C12 C13 1.381(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(11) . ?
C14 H14 0.9500 . ?
C15 N3 1.350(9) . ?
C15 H15 0.9500 . ?
C1S C2S 1.459(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.128(11) . ?
Cl1 Pt1 2.323(3) . ?
F1 P1 1.594(4) . ?
F2 P1 1.591(5) . ?
F3 P1 1.596(4) . ?
F4 P1 1.602(5) . ?
N1 Pt1 2.019(5) . ?
N2 Pt1 1.944(5) . ?
N3 Pt1 2.015(5) . ?
P1 F1 1.594(4) 7_565 ?
P1 F3 1.596(4) 7_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.0(7) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.0(7) . . ?
N1 C5 C6 114.4(6) . . ?
C4 C5 C6 124.6(6) . . ?
N2 C6 C7 119.7(7) . . ?
N2 C6 C5 113.3(6) . . ?
C7 C6 C5 127.0(6) . . ?
C8 C7 C6 118.3(7) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 118.8(7) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 H9 120.6 . . ?
N2 C10 C9 119.1(7) . . ?
N2 C10 C11 112.9(6) . . ?
C9 C10 C11 128.0(7) . . ?
C12 C11 N3 121.3(6) . . ?
C12 C11 C10 124.4(6) . . ?
N3 C11 C10 114.3(6) . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C14 121.6(7) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S C1S 179.9(9) . . ?
C1 N1 C5 119.1(6) . . ?
C1 N1 Pt1 127.4(5) . . ?
C5 N1 Pt1 113.5(4) . . ?
C10 N2 C6 123.4(6) . . ?
C10 N2 Pt1 119.3(4) . . ?
C6 N2 Pt1 117.3(5) . . ?
C15 N3 C11 118.7(6) . . ?
C15 N3 Pt1 127.7(5) . . ?
C11 N3 Pt1 113.6(4) . . ?
F2 P1 F1 90.9(2) . 7_565 ?
F2 P1 F1 90.9(2) . . ?
F1 P1 F1 89.8(3) 7_565 . ?
F2 P1 F3 90.0(2) . 7_565 ?
F1 P1 F3 90.2(2) 7_565 7_565 ?
F1 P1 F3 179.2(2) . 7_565 ?
F2 P1 F3 90.0(2) . . ?
F1 P1 F3 179.2(2) 7_565 . ?
F1 P1 F3 90.2(2) . . ?
F3 P1 F3 89.8(3) 7_565 . ?
F2 P1 F4 179.6(3) . . ?
F1 P1 F4 89.4(2) 7_565 . ?
F1 P1 F4 89.4(2) . . ?
F3 P1 F4 89.8(2) 7_565 . ?
F3 P1 F4 89.8(2) . . ?
N2 Pt1 N3 80.0(2) . . ?
N2 Pt1 N1 81.5(2) . . ?
N3 Pt1 N1 161.5(2) . . ?
N2 Pt1 Cl1 178.70(17) . . ?
N3 Pt1 Cl1 98.70(18) . . ?
N1 Pt1 Cl1 99.79(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 180.0 . . . . ?
N1 C5 C6 N2 0.0 . . . . ?
C4 C5 C6 N2 180.0 . . . . ?
N1 C5 C6 C7 180.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N2 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C8 180.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 N2 0.0 . . . . ?
C8 C9 C10 C11 180.0 . . . . ?
N2 C10 C11 C12 180.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
N2 C10 C11 N3 0.0 . . . . ?
C9 C10 C11 N3 180.0 . . . . ?
N3 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 C13 180.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N3 0.000(1) . . . . ?
C2 C1 N1 C5 0.000(1) . . . . ?
C2 C1 N1 Pt1 180.0 . . . . ?
C4 C5 N1 C1 0.0 . . . . ?
C6 C5 N1 C1 180.0 . . . . ?
C4 C5 N1 Pt1 180.0 . . . . ?
C6 C5 N1 Pt1 0.0 . . . . ?
C9 C10 N2 C6 0.0 . . . . ?
C11 C10 N2 C6 180.0 . . . . ?
C9 C10 N2 Pt1 180.0 . . . . ?
C11 C10 N2 Pt1 0.0 . . . . ?
C7 C6 N2 C10 0.0 . . . . ?
C5 C6 N2 C10 180.0 . . . . ?
C7 C6 N2 Pt1 180.0 . . . . ?
C5 C6 N2 Pt1 0.0 . . . . ?
C14 C15 N3 C11 0.0 . . . . ?
C14 C15 N3 Pt1 180.0 . . . . ?
C12 C11 N3 C15 0.0 . . . . ?
C10 C11 N3 C15 180.0 . . . . ?
C12 C11 N3 Pt1 180.0 . . . . ?
C10 C11 N3 Pt1 0.0 . . . . ?
C10 N2 Pt1 N3 0.0 . . . . ?
C6 N2 Pt1 N3 180.0 . . . . ?
C10 N2 Pt1 N1 180.0 . . . . ?
C6 N2 Pt1 N1 0.0 . . . . ?
C10 N2 Pt1 Cl1 0.000(7) . . . . ?
C6 N2 Pt1 Cl1 180.000(7) . . . . ?
C15 N3 Pt1 N2 180.0 . . . . ?
C11 N3 Pt1 N2 0.0 . . . . ?
C15 N3 Pt1 N1 180.0 . . . . ?
C11 N3 Pt1 N1 0.0 . . . . ?
C15 N3 Pt1 Cl1 0.0 . . . . ?
C11 N3 Pt1 Cl1 180.0 . . . . ?
C1 N1 Pt1 N2 180.0 . . . . ?
C5 N1 Pt1 N2 0.0 . . . . ?
C1 N1 Pt1 N3 180.0 . . . . ?
C5 N1 Pt1 N3 0.0 . . . . ?
C1 N1 Pt1 Cl1 0.0 . . . . ?
C5 N1 Pt1 Cl1 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        31.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.715
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.202
_database_code_depnum_ccdc_archive 'CCDC 938348'
