# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Ekkehardt Hahn'
'Kai-Oliver Feldmann'
'Aaron Flores-Figueroa'
'Tania Pape'

_publ_contact_author_name        'Ekkehardt Hahn'
_publ_contact_author_email       FEHAHN@UNI-MUENSTER.DE

_publ_section_title              
;
Template-controlled synthesis
of a planar [16]ane-P2CNHC2 macrocycle
;

# Attachment 'complex-1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 749958'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H34 N4 P2 Pt, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C30 H40 F12 N6 P4 Pt'
_chemical_formula_weight         1031.65

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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2275(9)
_cell_length_b                   11.0081(14)
_cell_length_c                   11.9858(15)
_cell_angle_alpha                82.865(2)
_cell_angle_beta                 83.066(2)
_cell_angle_gamma                79.260(2)
_cell_volume                     925.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(1)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1
_cell_measurement_theta_max      22.5

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             508
_exptl_absorpt_coefficient_mu    4.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4425
_exptl_absorpt_correction_T_max  0.8228
_exptl_absorpt_process_details   
;
Corrections were done with the SADABS program, utilizing the none merged
raw data obtained from the integration process. Integration and final cell
refinement were done with SAINT.

SADABS reports ratio of Tmin/Tmax = 0.579808

;

_exptl_special_details           
;
Shows slight disorder in the PF6 anion which was not resolved.
;

_diffrn_ambient_temperature      153(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9478
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         27.87
_reflns_number_total             4401
_reflns_number_gt                4401
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2(Bruker AXS, 2007)'
_computing_cell_refinement       'APEX2(Bruker AXS, 2007)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2007 )'
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0381P)^2^+1.3964P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4401
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3450(4) -0.1361(3) 0.0487(3) 0.0198(6) Uani 1 1 d . . .
C2 C 0.2648(5) -0.3331(3) 0.0839(3) 0.0281(7) Uani 1 1 d . . .
H2A H 0.3193 -0.3892 0.1474 0.034 Uiso 1 1 calc R . .
H2B H 0.2277 -0.3833 0.0300 0.034 Uiso 1 1 calc R . .
C3 C 0.0959(5) -0.2368(3) 0.1265(3) 0.0271(7) Uani 1 1 d . . .
H3A H -0.0131 -0.2306 0.0821 0.033 Uiso 1 1 calc R . .
H3B H 0.0555 -0.2575 0.2074 0.033 Uiso 1 1 calc R . .
C4 C 0.0771(4) -0.0044(3) 0.1485(3) 0.0230(6) Uani 1 1 d . . .
H4A H -0.0503 -0.0152 0.1844 0.028 Uiso 1 1 calc R . .
H4B H 0.0608 0.0600 0.0833 0.028 Uiso 1 1 calc R . .
C5 C 0.1848(4) 0.0399(3) 0.2337(3) 0.0208(6) Uani 1 1 d . . .
H5A H 0.2019 -0.0250 0.2985 0.025 Uiso 1 1 calc R . .
H5B H 0.1078 0.1157 0.2628 0.025 Uiso 1 1 calc R . .
C6 C 0.5737(4) 0.0071(3) 0.2819(2) 0.0188(6) Uani 1 1 d . . .
C7 C 0.6320(5) -0.1209(3) 0.2940(3) 0.0242(6) Uani 1 1 d . . .
H7 H 0.5936 -0.1704 0.2445 0.029 Uiso 1 1 calc R . .
C8 C 0.7460(5) -0.1771(3) 0.3778(3) 0.0296(7) Uani 1 1 d . . .
H8 H 0.7851 -0.2648 0.3854 0.036 Uiso 1 1 calc R . .
C9 C 0.8032(5) -0.1058(4) 0.4506(3) 0.0310(8) Uani 1 1 d . . .
H9 H 0.8819 -0.1443 0.5076 0.037 Uiso 1 1 calc R . .
C10 C 0.7449(5) 0.0216(4) 0.4395(3) 0.0308(8) Uani 1 1 d . . .
H10 H 0.7835 0.0707 0.4893 0.037 Uiso 1 1 calc R . .
C11 C 0.6303(5) 0.0784(3) 0.3561(3) 0.0254(7) Uani 1 1 d . . .
H11 H 0.5903 0.1660 0.3494 0.030 Uiso 1 1 calc R . .
C12 C 0.4119(5) 0.2428(3) 0.1585(3) 0.0252(7) Uani 1 1 d . . .
H12A H 0.2934 0.2829 0.1995 0.030 Uiso 1 1 calc R . .
H12B H 0.5192 0.2606 0.1942 0.030 Uiso 1 1 calc R . .
C13 C 0.4224(5) 0.3000(3) 0.0355(3) 0.0240(6) Uani 1 1 d . . .
H13A H 0.3170 0.2809 -0.0010 0.029 Uiso 1 1 calc R . .
H13B H 0.4074 0.3915 0.0332 0.029 Uiso 1 1 calc R . .
C14 C 0.2792(8) 0.4959(5) 0.4321(5) 0.0554(12) Uani 1 1 d . . .
H14A H 0.2689 0.4768 0.5144 0.083 Uiso 1 1 calc R . .
H14B H 0.4000 0.4516 0.3993 0.083 Uiso 1 1 calc R . .
H14C H 0.1747 0.4697 0.4018 0.083 Uiso 1 1 calc R . .
C15 C 0.2707(6) 0.6283(5) 0.4038(4) 0.0421(10) Uani 1 1 d . . .
N3 N 0.3982(4) -0.2529(3) 0.0276(2) 0.0231(5) Uani 1 1 d . . .
N4 N 0.1754(4) -0.1215(3) 0.1081(2) 0.0230(5) Uani 1 1 d . . .
N5 N 0.2617(7) 0.7315(5) 0.3817(4) 0.0592(11) Uani 1 1 d . . .
F1 F 0.1226(5) 0.7008(3) 0.8283(3) 0.0611(9) Uani 1 1 d . . .
F2 F 0.3057(5) 0.6225(3) 0.6782(3) 0.0658(9) Uani 1 1 d . . .
F3 F 0.1775(7) 0.4526(3) 0.7114(3) 0.0874(13) Uani 1 1 d . . .
F4 F -0.0071(8) 0.5349(5) 0.8579(5) 0.131(2) Uani 1 1 d . . .
F5 F -0.0019(5) 0.6475(4) 0.6853(3) 0.0839(12) Uani 1 1 d . . .
F6 F 0.3135(6) 0.5190(4) 0.8475(3) 0.0875(14) Uani 1 1 d . . .
P1 P 0.41850(11) 0.07436(7) 0.17357(6) 0.01706(15) Uani 1 1 d . . .
P2 P 0.15058(15) 0.57509(10) 0.77049(9) 0.0339(2) Uani 1 1 d . . .
Pt1 Pt 0.5000 0.0000 0.0000 0.01536(6) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0234(14) 0.0215(15) 0.0160(13) -0.0019(11) -0.0033(11) -0.0067(12)
C2 0.0388(19) 0.0243(16) 0.0242(16) -0.0008(13) 0.0025(14) -0.0180(14)
C3 0.0285(16) 0.0288(17) 0.0275(16) 0.0001(13) 0.0001(13) -0.0174(14)
C4 0.0183(14) 0.0267(16) 0.0241(15) -0.0036(12) 0.0004(12) -0.0050(12)
C5 0.0186(14) 0.0271(16) 0.0169(13) -0.0049(11) 0.0029(11) -0.0060(12)
C6 0.0174(13) 0.0249(15) 0.0150(13) -0.0038(11) 0.0001(10) -0.0062(11)
C7 0.0263(16) 0.0247(16) 0.0225(15) -0.0040(12) -0.0024(12) -0.0054(13)
C8 0.0316(18) 0.0273(17) 0.0289(17) -0.0010(14) -0.0048(14) -0.0027(14)
C9 0.0263(17) 0.043(2) 0.0231(16) -0.0001(14) -0.0054(13) -0.0050(15)
C10 0.0313(18) 0.043(2) 0.0227(16) -0.0080(14) -0.0057(13) -0.0125(16)
C11 0.0263(16) 0.0282(17) 0.0240(15) -0.0066(13) -0.0024(12) -0.0084(13)
C12 0.0318(17) 0.0195(15) 0.0248(16) -0.0046(12) 0.0025(13) -0.0077(13)
C13 0.0276(16) 0.0172(14) 0.0265(16) -0.0008(12) -0.0027(13) -0.0029(12)
C14 0.058(3) 0.056(3) 0.057(3) -0.012(2) -0.011(2) -0.015(2)
C15 0.038(2) 0.057(3) 0.033(2) -0.0058(19) -0.0069(17) -0.009(2)
N3 0.0287(14) 0.0197(13) 0.0224(13) -0.0009(10) 0.0015(11) -0.0115(11)
N4 0.0233(13) 0.0269(14) 0.0220(13) -0.0048(11) 0.0023(10) -0.0137(11)
N5 0.064(3) 0.058(3) 0.055(3) 0.002(2) -0.012(2) -0.012(2)
F1 0.081(2) 0.0475(16) 0.0547(17) -0.0268(13) -0.0271(15) 0.0179(15)
F2 0.078(2) 0.062(2) 0.0576(18) -0.0071(15) 0.0146(16) -0.0279(17)
F3 0.136(4) 0.0478(19) 0.089(3) -0.0387(18) 0.018(2) -0.042(2)
F4 0.148(4) 0.117(4) 0.133(4) -0.039(3) 0.093(4) -0.089(4)
F5 0.064(2) 0.115(3) 0.077(2) -0.042(2) -0.0342(18) 0.011(2)
F6 0.107(3) 0.078(2) 0.060(2) -0.0146(17) -0.037(2) 0.051(2)
P1 0.0185(3) 0.0181(4) 0.0155(3) -0.0036(3) -0.0002(3) -0.0054(3)
P2 0.0327(5) 0.0351(5) 0.0371(5) -0.0131(4) 0.0013(4) -0.0107(4)
Pt1 0.01682(8) 0.01637(9) 0.01410(8) -0.00243(5) -0.00009(5) -0.00642(6)

_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 N3 1.318(4) . ?
C1 N4 1.334(4) . ?
C1 Pt1 2.023(3) . ?
C2 N3 1.476(4) . ?
C2 C3 1.542(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.470(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N4 1.460(4) . ?
C4 C5 1.532(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 P1 1.842(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.388(5) . ?
C6 C11 1.399(4) . ?
C6 P1 1.815(3) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.529(5) . ?
C12 P1 1.833(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N3 1.460(4) 2_655 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.445(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N5 1.126(7) . ?
N3 C13 1.460(4) 2_655 ?
F1 P2 1.592(3) . ?
F2 P2 1.590(3) . ?
F3 P2 1.570(3) . ?
F4 P2 1.542(4) . ?
F5 P2 1.623(4) . ?
F6 P2 1.571(3) . ?
P1 Pt1 2.3005(8) . ?
Pt1 C1 2.023(3) 2_655 ?
Pt1 P1 2.3005(8) 2_655 ?

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
N3 C1 N4 110.0(3) . . ?
N3 C1 Pt1 124.8(2) . . ?
N4 C1 Pt1 125.2(2) . . ?
N3 C2 C3 101.9(3) . . ?
N3 C2 H2A 111.4 . . ?
C3 C2 H2A 111.4 . . ?
N3 C2 H2B 111.4 . . ?
C3 C2 H2B 111.4 . . ?
H2A C2 H2B 109.3 . . ?
N4 C3 C2 102.1(3) . . ?
N4 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N4 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N4 C4 C5 112.1(3) . . ?
N4 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N4 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 P1 113.3(2) . . ?
C4 C5 H5A 108.9 . . ?
P1 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
P1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C11 118.9(3) . . ?
C7 C6 P1 118.4(2) . . ?
C11 C6 P1 122.7(3) . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C13 C12 P1 113.2(2) . . ?
C13 C12 H12A 108.9 . . ?
P1 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
P1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N3 C13 C12 111.9(3) 2_655 . ?
N3 C13 H13A 109.2 2_655 . ?
C12 C13 H13A 109.2 . . ?
N3 C13 H13B 109.2 2_655 . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 C14 179.2(5) . . ?
C1 N3 C13 123.8(3) . 2_655 ?
C1 N3 C2 112.5(3) . . ?
C13 N3 C2 123.5(3) 2_655 . ?
C1 N4 C4 124.3(3) . . ?
C1 N4 C3 112.2(3) . . ?
C4 N4 C3 123.5(3) . . ?
C6 P1 C12 107.16(15) . . ?
C6 P1 C5 104.16(14) . . ?
C12 P1 C5 109.47(15) . . ?
C6 P1 Pt1 115.79(10) . . ?
C12 P1 Pt1 109.72(11) . . ?
C5 P1 Pt1 110.28(10) . . ?
F4 P2 F3 92.7(2) . . ?
F4 P2 F6 94.2(3) . . ?
F3 P2 F6 92.1(2) . . ?
F4 P2 F2 177.1(3) . . ?
F3 P2 F2 88.8(2) . . ?
F6 P2 F2 88.3(2) . . ?
F4 P2 F1 87.9(2) . . ?
F3 P2 F1 179.0(2) . . ?
F6 P2 F1 88.73(18) . . ?
F2 P2 F1 90.62(19) . . ?
F4 P2 F5 91.9(3) . . ?
F3 P2 F5 92.0(2) . . ?
F6 P2 F5 172.5(3) . . ?
F2 P2 F5 85.5(2) . . ?
F1 P2 F5 87.12(18) . . ?
C1 Pt1 C1 180.0(2) 2_655 . ?
C1 Pt1 P1 89.90(9) 2_655 . ?
C1 Pt1 P1 90.10(9) . . ?
C1 Pt1 P1 90.10(9) 2_655 2_655 ?
C1 Pt1 P1 89.90(9) . 2_655 ?
P1 Pt1 P1 180.00(6) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.820
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.117

# Attachment 'complex-6a.cif'

data_6a
_database_code_depnum_ccdc_archive 'CCDC 749959'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H34 Cl2 N4 O2 P2 Pt'
_chemical_formula_weight         594.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3796(7)
_cell_length_b                   8.5616(7)
_cell_length_c                   9.4705(12)
_cell_angle_alpha                109.1550(10)
_cell_angle_beta                 106.7150(10)
_cell_angle_gamma                107.2700(10)
_cell_volume                     554.25(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1
_cell_measurement_theta_max      22.5

_exptl_crystal_description       'transparent plates'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    6.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2737
_exptl_absorpt_correction_T_max  0.6503
_exptl_absorpt_process_details   
;
Corrections were done with the SADABS program, utilizing the none merged
raw data obtained from the integration process. Integration and final cell
refinement were done with SAINT.

SADABS reports ratio of Tmin/Tmax = 0.539496

;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_detector_area_resol_mean 80
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5893
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         28.50
_reflns_number_total             2805
_reflns_number_gt                2805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2(Bruker AXS, 2007)'
_computing_cell_refinement       'APEX2(Bruker AXS, 2007)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2007 )'
_computing_structure_solution    
;
SHELXS-97 , G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_structure_refinement  
;
SHELXL-97, G. M. Sheldrick, Acta Cryst. (2008) A64, 112-122
;
_computing_molecular_graphics    
;
ORTEP3,L.J. Farrugia, J. Appl. Cryst. (1997) 30, 565
;
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0349P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2805
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0186
_refine_ls_wR_factor_ref         0.0471
_refine_ls_wR_factor_gt          0.0471
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 1.0000 0.5000 0.01447(5) Uani 1 2 d S . .
P2 P 0.60424(9) 0.91777(8) 0.70522(8) 0.01737(12) Uani 1 1 d . . .
Cl1 Cl 0.26943(11) 0.16224(9) 0.84183(8) 0.02969(14) Uani 1 1 d . . .
C1 C 0.2397(3) 0.8097(3) 0.4187(3) 0.0177(4) Uani 1 1 d . . .
N1 N 0.1674(3) 0.6380(3) 0.3034(3) 0.0226(4) Uani 1 1 d . . .
H1 H 0.2301 0.5889 0.2586 0.027 Uiso 1 1 calc R . .
N2 N 0.1156(3) 0.8374(3) 0.4717(3) 0.0203(4) Uani 1 1 d . . .
H2 H 0.1314 0.9452 0.5401 0.024 Uiso 1 1 calc R . .
C2 C -0.0515(3) 0.6662(4) 0.4024(3) 0.0215(5) Uani 1 1 d . . .
H2A H -0.1651 0.6831 0.3623 0.026 Uiso 1 1 calc R . .
H2B H -0.0541 0.6188 0.4844 0.026 Uiso 1 1 calc R . .
C3 C -0.0292(4) 0.5396(4) 0.2593(3) 0.0240(5) Uani 1 1 d . . .
H3A H -0.0588 0.4166 0.2547 0.029 Uiso 1 1 calc R . .
H3B H -0.1081 0.5266 0.1519 0.029 Uiso 1 1 calc R . .
C4 C 0.7644(5) 1.1071(4) 0.9057(4) 0.0371(7) Uani 1 1 d . . .
H4A H 0.7073 1.1885 0.9405 0.056 Uiso 1 1 calc R . .
H4B H 0.8768 1.1756 0.8995 0.056 Uiso 1 1 calc R . .
H4C H 0.7961 1.0602 0.9862 0.056 Uiso 1 1 calc R . .
C5 C 0.7270(5) 0.7806(5) 0.6603(5) 0.0419(8) Uani 1 1 d . . .
H5A H 0.7569 0.7386 0.7449 0.063 Uiso 1 1 calc R . .
H5B H 0.8414 0.8546 0.6602 0.063 Uiso 1 1 calc R . .
H5C H 0.6493 0.6743 0.5516 0.063 Uiso 1 1 calc R . .
C6 C 0.4278(4) 0.7846(4) 0.7465(4) 0.0270(5) Uani 1 1 d . . .
H6A H 0.3412 0.6701 0.6461 0.041 Uiso 1 1 calc R . .
H6B H 0.3611 0.8550 0.7811 0.041 Uiso 1 1 calc R . .
H6C H 0.4855 0.7562 0.8347 0.041 Uiso 1 1 calc R . .
O1 O 0.3879(4) 0.5355(4) 0.1510(4) 0.0450(6) Uani 1 1 d . . .
H1O H 0.354(6) 0.441(7) 0.071(6) 0.047(12) Uiso 1 1 d . . .
H1P H 0.483(7) 0.618(7) 0.155(6) 0.046(12) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01675(7) 0.01193(7) 0.01235(7) 0.00419(5) 0.00815(5) 0.00284(5)
P2 0.0199(3) 0.0162(3) 0.0175(3) 0.0083(2) 0.0103(2) 0.0068(2)
Cl1 0.0412(4) 0.0244(3) 0.0212(3) 0.0089(2) 0.0109(3) 0.0153(3)
C1 0.0208(10) 0.0170(10) 0.0147(10) 0.0078(9) 0.0087(8) 0.0057(9)
N1 0.0241(10) 0.0171(10) 0.0208(10) 0.0044(8) 0.0124(8) 0.0035(8)
N2 0.0194(9) 0.0178(9) 0.0199(10) 0.0059(8) 0.0098(8) 0.0051(8)
C2 0.0183(10) 0.0225(11) 0.0225(11) 0.0112(10) 0.0090(9) 0.0058(9)
C3 0.0224(11) 0.0199(11) 0.0197(11) 0.0064(9) 0.0072(9) 0.0013(9)
C4 0.0430(17) 0.0277(14) 0.0192(12) 0.0100(11) 0.0004(12) 0.0019(13)
C5 0.053(2) 0.0466(19) 0.062(2) 0.0347(18) 0.0420(18) 0.0367(17)
C6 0.0253(12) 0.0335(14) 0.0318(14) 0.0235(12) 0.0160(11) 0.0110(11)
O1 0.0542(16) 0.0300(12) 0.0512(15) 0.0072(11) 0.0389(14) 0.0153(11)

_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 2.026(2) . ?
Pt1 C1 2.026(2) 2_676 ?
Pt1 P2 2.3070(6) . ?
Pt1 P2 2.3070(6) 2_676 ?
P2 C5 1.805(3) . ?
P2 C6 1.806(3) . ?
P2 C4 1.805(3) . ?
C1 N2 1.326(3) . ?
C1 N1 1.326(3) . ?
N1 C3 1.466(3) . ?
N2 C2 1.470(3) . ?
C2 C3 1.533(4) . ?

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 180.00(15) . 2_676 ?
C1 Pt1 P2 90.18(7) . . ?
C1 Pt1 P2 89.82(7) 2_676 . ?
C1 Pt1 P2 89.82(7) . 2_676 ?
C1 Pt1 P2 90.18(7) 2_676 2_676 ?
P2 Pt1 P2 180.0 . 2_676 ?
C5 P2 C6 104.55(16) . . ?
C5 P2 C4 104.17(19) . . ?
C6 P2 C4 103.58(16) . . ?
C5 P2 Pt1 112.61(13) . . ?
C6 P2 Pt1 115.65(9) . . ?
C4 P2 Pt1 114.99(11) . . ?
N2 C1 N1 109.6(2) . . ?
N2 C1 Pt1 125.46(18) . . ?
N1 C1 Pt1 124.93(19) . . ?
C1 N1 C3 112.0(2) . . ?
C1 N2 C2 111.8(2) . . ?
N2 C2 C3 101.6(2) . . ?
N1 C3 C2 101.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.968
_refine_diff_density_min         -2.015
_refine_diff_density_rms         0.137