# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Bill Clegg'
_publ_contact_author_email       w.clegg@ncl.ac.uk
loop_
_publ_author_name
L.Higham
'Beverly Stewart'
'Ross W. Harrington'
'William Clegg'
'Arne Ficks'
'Ivan Martinez-Botella'

data_ljh48_compound_4a
_database_code_depnum_ccdc_archive 'CCDC 816636'
#TrackingRef 'angew.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H34 Cl2 P2 Pt, 0.75 C H2 Cl2'
_chemical_formula_sum            'C44.75 H35.50 Cl3.50 P2 Pt'
_chemical_formula_weight         954.34

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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   14.8961(3)
_cell_length_b                   8.09268(12)
_cell_length_c                   16.9803(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.640(2)
_cell_angle_gamma                90.00
_cell_volume                     1971.17(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9143
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.49

_exptl_crystal_description       slab
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             943
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  .441
_exptl_absorpt_correction_T_max  .696
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube with Enhance Ultra optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            11728
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6013
_reflns_number_gt                5534
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0566P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     469
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Pt Pt 0.256975(15) 0.24728(5) 0.237762(13) 0.01552(9) Uani 1 1 d . . .
Cl1 Cl 0.24264(17) 0.0159(3) 0.31581(14) 0.0324(5) Uani 1 1 d . . .
Cl2 Cl 0.2816(2) 0.0769(3) 0.13466(15) 0.0309(6) Uani 1 1 d . . .
P1 P 0.27273(16) 0.4542(3) 0.15737(14) 0.0166(5) Uani 1 1 d . . .
P2 P 0.23203(14) 0.3991(3) 0.33794(12) 0.0159(4) Uani 1 1 d . . .
C1 C 0.3738(5) 0.4580(9) 0.1171(4) 0.0193(16) Uani 1 1 d . . .
C2 C 0.3628(5) 0.3813(10) 0.0396(4) 0.0239(17) Uani 1 1 d . . .
H2A H 0.3034 0.3406 0.0101 0.029 Uiso 1 1 calc R . .
C3 C 0.4360(6) 0.3660(11) 0.0077(5) 0.0299(19) Uani 1 1 d . . .
H3A H 0.4274 0.3151 -0.0442 0.036 Uiso 1 1 calc R . .
C4 C 0.5261(5) 0.4248(10) 0.0503(4) 0.0248(17) Uani 1 1 d . . .
C5 C 0.6029(6) 0.4091(12) 0.0194(5) 0.038(2) Uani 1 1 d . . .
H5A H 0.5956 0.3540 -0.0313 0.045 Uiso 1 1 calc R . .
C6 C 0.6879(6) 0.4695(13) 0.0589(5) 0.040(2) Uani 1 1 d . . .
H6A H 0.7390 0.4591 0.0358 0.048 Uiso 1 1 calc R . .
C7 C 0.6989(6) 0.5495(12) 0.1360(5) 0.038(2) Uani 1 1 d . . .
H7A H 0.7584 0.5908 0.1649 0.045 Uiso 1 1 calc R . .
C8 C 0.6264(5) 0.5669(10) 0.1682(5) 0.0260(18) Uani 1 1 d . . .
H8A H 0.6349 0.6220 0.2191 0.031 Uiso 1 1 calc R . .
C9 C 0.5372(5) 0.5037(10) 0.1269(4) 0.0210(16) Uani 1 1 d . . .
C10 C 0.4579(5) 0.5185(9) 0.1593(4) 0.0172(15) Uani 1 1 d . . .
C11 C 0.4711(5) 0.6094(10) 0.2388(4) 0.0186(16) Uani 1 1 d . . .
C12 C 0.4487(5) 0.7737(12) 0.2383(4) 0.022(2) Uani 1 1 d . . .
H12A H 0.4186 0.8249 0.1877 0.027 Uiso 1 1 calc R . .
C13 C 0.4690(6) 0.8687(11) 0.3103(5) 0.031(2) Uani 1 1 d . . .
H13A H 0.4528 0.9824 0.3085 0.037 Uiso 1 1 calc R . .
C14 C 0.5128(7) 0.7944(10) 0.3835(6) 0.026(2) Uani 1 1 d . . .
H14A H 0.5287 0.8587 0.4321 0.031 Uiso 1 1 calc R . .
C15 C 0.5339(6) 0.6279(11) 0.3874(5) 0.023(2) Uani 1 1 d . . .
C16 C 0.5800(5) 0.5487(11) 0.4634(5) 0.0287(19) Uani 1 1 d . . .
H16A H 0.5985 0.6119 0.5122 0.034 Uiso 1 1 calc R . .
C17 C 0.5977(5) 0.3799(11) 0.4655(5) 0.0294(19) Uani 1 1 d . . .
H17A H 0.6279 0.3287 0.5160 0.035 Uiso 1 1 calc R . .
C18 C 0.5720(5) 0.2861(10) 0.3957(4) 0.029(2) Uani 1 1 d . . .
H18A H 0.5828 0.1702 0.3987 0.035 Uiso 1 1 calc R . .
C19 C 0.5309(5) 0.3583(10) 0.3214(5) 0.0242(17) Uani 1 1 d . . .
H19A H 0.5152 0.2921 0.2735 0.029 Uiso 1 1 calc R . .
C20 C 0.5117(5) 0.5285(9) 0.3154(4) 0.0162(15) Uani 1 1 d . . .
C21 C 0.1331(5) 0.3542(9) 0.3755(5) 0.0223(17) Uani 1 1 d . . .
C22 C 0.1455(5) 0.2317(14) 0.4388(4) 0.0271(18) Uani 1 1 d . . .
H22A H 0.2059 0.1876 0.4624 0.033 Uiso 1 1 calc R . .
C23 C 0.0724(5) 0.1778(11) 0.4654(5) 0.032(2) Uani 1 1 d . . .
H23A H 0.0827 0.0974 0.5076 0.039 Uiso 1 1 calc R . .
C24 C -0.0178(4) 0.2382(15) 0.4319(4) 0.0291(16) Uani 1 1 d . . .
C25 C -0.0948(6) 0.1856(13) 0.4582(6) 0.045(3) Uani 1 1 d . . .
H25A H -0.0868 0.1015 0.4985 0.054 Uiso 1 1 calc R . .
C26 C -0.1811(5) 0.253(2) 0.4268(5) 0.050(2) Uani 1 1 d . . .
H26A H -0.2319 0.2167 0.4461 0.060 Uiso 1 1 calc R . .
C27 C -0.1956(6) 0.3750(13) 0.3673(5) 0.039(2) Uani 1 1 d . . .
H27A H -0.2561 0.4203 0.3459 0.047 Uiso 1 1 calc R . .
C28 C -0.1239(5) 0.4296(11) 0.3393(5) 0.031(2) Uani 1 1 d . . .
H28A H -0.1352 0.5122 0.2980 0.038 Uiso 1 1 calc R . .
C29 C -0.0328(5) 0.3667(10) 0.3702(4) 0.0229(17) Uani 1 1 d . . .
C30 C 0.0448(5) 0.4196(9) 0.3415(4) 0.0190(16) Uani 1 1 d . . .
C31 C 0.0283(5) 0.5497(9) 0.2768(4) 0.0210(17) Uani 1 1 d . . .
C32 C 0.0372(5) 0.7132(10) 0.2973(5) 0.028(2) Uani 1 1 d . . .
H32A H 0.0602 0.7442 0.3531 0.033 Uiso 1 1 calc R . .
C33 C 0.0124(6) 0.8369(11) 0.2364(6) 0.038(2) Uani 1 1 d . . .
H33A H 0.0204 0.9501 0.2514 0.045 Uiso 1 1 calc R . .
C34 C -0.0228(7) 0.7946(10) 0.1568(6) 0.032(2) Uani 1 1 d . . .
H34A H -0.0400 0.8795 0.1168 0.039 Uiso 1 1 calc R . .
C35 C -0.0343(6) 0.6299(11) 0.1318(6) 0.0242(19) Uani 1 1 d . . .
C36 C -0.0708(5) 0.5803(12) 0.0494(5) 0.030(2) Uani 1 1 d . . .
H36A H -0.0917 0.6627 0.0087 0.036 Uiso 1 1 calc R . .
C37 C -0.0768(6) 0.4200(12) 0.0267(5) 0.034(2) Uani 1 1 d . . .
H37A H -0.1011 0.3912 -0.0292 0.041 Uiso 1 1 calc R . .
C38 C -0.0469(5) 0.2940(11) 0.0865(5) 0.035(2) Uani 1 1 d . . .
H38A H -0.0505 0.1813 0.0703 0.042 Uiso 1 1 calc R . .
C39 C -0.0128(5) 0.3346(10) 0.1675(5) 0.0257(17) Uani 1 1 d . . .
H39A H 0.0062 0.2498 0.2072 0.031 Uiso 1 1 calc R . .
C40 C -0.0058(5) 0.5007(10) 0.1921(4) 0.0200(16) Uani 1 1 d . . .
C41 C 0.1753(5) 0.5341(9) 0.0793(5) 0.0247(17) Uani 1 1 d . . .
H41A H 0.1858 0.5591 0.0254 0.030 Uiso 1 1 calc R . .
H41B H 0.1131 0.4871 0.0763 0.030 Uiso 1 1 calc R . .
C42 C 0.2164(5) 0.6548(9) 0.1494(5) 0.0263(18) Uani 1 1 d . . .
H42A H 0.1787 0.6788 0.1879 0.032 Uiso 1 1 calc R . .
H42B H 0.2515 0.7509 0.1370 0.032 Uiso 1 1 calc R . .
C43 C 0.2723(6) 0.6039(10) 0.3666(4) 0.0246(17) Uani 1 1 d . . .
H43A H 0.3077 0.6599 0.3327 0.030 Uiso 1 1 calc R . .
H43B H 0.2306 0.6777 0.3871 0.030 Uiso 1 1 calc R . .
C44 C 0.3222(5) 0.4667(9) 0.4238(4) 0.0230(16) Uani 1 1 d . . .
H44A H 0.3101 0.4591 0.4782 0.028 Uiso 1 1 calc R . .
H44B H 0.3872 0.4414 0.4238 0.028 Uiso 1 1 calc R . .
Cl3 Cl 0.7940(3) 0.0179(7) 0.1775(4) 0.0975(16) Uani 0.75 1 d PDU . .
Cl4 Cl 0.6273(4) 0.0172(7) 0.2254(5) 0.116(2) Uani 0.75 1 d PDU . .
C45 C 0.6943(8) 0.102(2) 0.1794(10) 0.069(4) Uani 0.75 1 d PDU . .
H45A H 0.7085 0.2136 0.2029 0.083 Uiso 0.75 1 calc PR . .
H45B H 0.6579 0.1167 0.1218 0.083 Uiso 0.75 1 calc PR . .

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
Pt 0.01520(13) 0.01444(12) 0.01584(12) 0.0017(2) 0.00230(8) 0.00006(17)
Cl1 0.0463(14) 0.0186(10) 0.0354(13) 0.0104(9) 0.0166(11) 0.0011(10)
Cl2 0.0480(15) 0.0198(10) 0.0263(13) -0.0063(9) 0.0121(10) 0.0028(10)
P1 0.0136(11) 0.0193(11) 0.0153(11) 0.0046(9) 0.0013(9) 0.0004(9)
P2 0.0146(10) 0.0198(11) 0.0118(10) 0.0009(8) 0.0012(8) -0.0002(9)
C1 0.017(4) 0.021(4) 0.020(4) 0.002(3) 0.005(3) 0.001(3)
C2 0.025(4) 0.032(4) 0.014(4) -0.001(3) 0.002(3) -0.001(4)
C3 0.038(5) 0.037(5) 0.017(4) -0.005(3) 0.010(4) -0.002(4)
C4 0.025(4) 0.035(4) 0.015(4) -0.001(3) 0.007(3) 0.000(3)
C5 0.033(5) 0.060(6) 0.022(4) 0.002(4) 0.010(4) 0.007(5)
C6 0.024(5) 0.070(7) 0.032(5) 0.005(5) 0.018(4) 0.007(5)
C7 0.018(4) 0.063(7) 0.030(5) 0.009(4) 0.003(4) -0.002(4)
C8 0.020(4) 0.041(5) 0.018(4) 0.010(4) 0.007(3) -0.001(4)
C9 0.019(4) 0.025(4) 0.017(4) 0.010(3) 0.001(3) 0.004(3)
C10 0.017(4) 0.020(3) 0.013(4) 0.003(3) 0.000(3) 0.000(3)
C11 0.012(4) 0.026(4) 0.015(4) 0.001(3) 0.000(3) 0.001(3)
C12 0.020(4) 0.027(6) 0.019(3) 0.000(4) 0.003(3) -0.007(4)
C13 0.026(5) 0.029(5) 0.038(6) -0.007(4) 0.009(4) -0.001(4)
C14 0.030(5) 0.032(6) 0.016(4) -0.011(4) 0.006(3) -0.006(4)
C15 0.016(5) 0.039(5) 0.015(4) -0.005(4) 0.005(3) -0.012(4)
C16 0.016(4) 0.051(6) 0.018(4) 0.000(4) 0.001(3) -0.006(4)
C17 0.016(4) 0.055(6) 0.018(4) 0.012(4) 0.004(3) 0.001(4)
C18 0.022(4) 0.035(6) 0.028(4) 0.012(4) 0.005(3) 0.002(3)
C19 0.019(4) 0.036(4) 0.018(4) 0.006(3) 0.005(3) -0.003(4)
C20 0.011(4) 0.024(4) 0.011(4) 0.001(3) -0.002(3) -0.003(3)
C21 0.028(4) 0.021(4) 0.016(4) -0.003(3) 0.004(3) -0.003(3)
C22 0.023(3) 0.033(5) 0.024(3) 0.010(5) 0.004(3) 0.011(5)
C23 0.028(4) 0.049(5) 0.023(4) 0.017(4) 0.012(4) 0.004(4)
C24 0.026(4) 0.037(4) 0.026(3) 0.012(6) 0.010(3) -0.002(6)
C25 0.029(5) 0.070(7) 0.039(5) 0.020(5) 0.014(4) -0.004(4)
C26 0.028(4) 0.080(6) 0.047(5) 0.015(9) 0.017(4) -0.005(8)
C27 0.018(4) 0.063(6) 0.035(5) 0.008(5) 0.007(4) 0.005(4)
C28 0.020(4) 0.048(5) 0.021(4) 0.008(4) -0.003(3) 0.009(4)
C29 0.020(4) 0.031(4) 0.017(4) 0.000(3) 0.003(3) 0.000(4)
C30 0.025(4) 0.021(4) 0.011(3) -0.001(3) 0.003(3) 0.002(3)
C31 0.014(4) 0.031(5) 0.017(4) 0.001(3) 0.004(3) 0.001(3)
C32 0.030(4) 0.027(7) 0.024(4) -0.004(4) 0.003(3) 0.001(4)
C33 0.037(5) 0.025(5) 0.049(6) 0.001(5) 0.009(5) 0.008(4)
C34 0.033(5) 0.025(6) 0.037(5) 0.017(4) 0.006(4) 0.008(4)
C35 0.014(4) 0.029(5) 0.029(5) 0.012(4) 0.004(4) 0.005(4)
C36 0.012(4) 0.054(5) 0.021(4) 0.021(4) -0.002(3) 0.006(4)
C37 0.024(5) 0.056(6) 0.020(4) 0.002(4) 0.003(3) -0.005(4)
C38 0.030(4) 0.050(7) 0.025(4) -0.010(4) 0.004(3) -0.015(4)
C39 0.024(4) 0.032(4) 0.020(4) 0.004(3) 0.002(3) 0.001(4)
C40 0.014(4) 0.025(4) 0.019(4) 0.000(3) 0.001(3) -0.002(3)
C41 0.020(4) 0.030(4) 0.021(4) 0.006(3) 0.001(3) 0.002(3)
C42 0.023(4) 0.021(4) 0.031(4) 0.011(3) 0.002(3) 0.008(3)
C43 0.028(4) 0.025(4) 0.021(4) -0.004(3) 0.006(3) -0.008(4)
C44 0.021(4) 0.030(4) 0.013(4) -0.002(3) -0.004(3) -0.005(3)
Cl3 0.073(3) 0.097(3) 0.133(5) -0.009(3) 0.044(3) -0.007(3)
Cl4 0.119(4) 0.079(3) 0.183(6) -0.045(4) 0.100(5) -0.021(3)
C45 0.068(9) 0.066(10) 0.063(10) -0.009(8) 0.000(7) -0.001(7)

_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
Pt Cl1 2.337(2) . ?
Pt Cl2 2.334(2) . ?
Pt P1 2.212(2) . ?
Pt P2 2.209(2) . ?
P1 C1 1.814(7) . ?
P1 C41 1.802(8) . ?
P1 C42 1.816(8) . ?
P2 C21 1.794(8) . ?
P2 C43 1.786(8) . ?
P2 C44 1.782(7) . ?
C1 C2 1.424(10) . ?
C1 C10 1.356(10) . ?
C2 H2A 0.950 . ?
C2 C3 1.348(11) . ?
C3 H3A 0.950 . ?
C3 C4 1.424(11) . ?
C4 C5 1.387(11) . ?
C4 C9 1.418(11) . ?
C5 H5A 0.950 . ?
C5 C6 1.353(12) . ?
C6 H6A 0.950 . ?
C6 C7 1.431(13) . ?
C7 H7A 0.950 . ?
C7 C8 1.343(11) . ?
C8 H8A 0.950 . ?
C8 C9 1.421(11) . ?
C9 C10 1.437(10) . ?
C10 C11 1.503(10) . ?
C11 C12 1.369(13) . ?
C11 C20 1.436(10) . ?
C12 H12A 0.950 . ?
C12 C13 1.407(12) . ?
C13 H13A 0.950 . ?
C13 C14 1.376(13) . ?
C14 H14A 0.950 . ?
C14 C15 1.381(14) . ?
C15 C16 1.438(12) . ?
C15 C20 1.426(11) . ?
C16 H16A 0.950 . ?
C16 C17 1.389(12) . ?
C17 H17A 0.950 . ?
C17 C18 1.373(11) . ?
C18 H18A 0.950 . ?
C18 C19 1.374(10) . ?
C19 H19A 0.950 . ?
C19 C20 1.405(11) . ?
C21 C22 1.438(12) . ?
C21 C30 1.390(10) . ?
C22 H22A 0.950 . ?
C22 C23 1.359(11) . ?
C23 H23A 0.950 . ?
C23 C24 1.399(11) . ?
C24 C25 1.405(11) . ?
C24 C29 1.450(13) . ?
C25 H25A 0.950 . ?
C25 C26 1.367(13) . ?
C26 H26A 0.950 . ?
C26 C27 1.386(16) . ?
C27 H27A 0.950 . ?
C27 C28 1.354(12) . ?
C28 H28A 0.950 . ?
C28 C29 1.412(11) . ?
C29 C30 1.434(10) . ?
C30 C31 1.493(10) . ?
C31 C32 1.365(11) . ?
C31 C40 1.446(10) . ?
C32 H32A 0.950 . ?
C32 C33 1.415(12) . ?
C33 H33A 0.950 . ?
C33 C34 1.356(13) . ?
C34 H34A 0.950 . ?
C34 C35 1.395(14) . ?
C35 C36 1.416(13) . ?
C35 C40 1.445(11) . ?
C36 H36A 0.950 . ?
C36 C37 1.349(13) . ?
C37 H37A 0.950 . ?
C37 C38 1.423(12) . ?
C38 H38A 0.950 . ?
C38 C39 1.371(11) . ?
C39 H39A 0.950 . ?
C39 C40 1.403(11) . ?
C41 H41A 0.990 . ?
C41 H41B 0.990 . ?
C41 C42 1.534(11) . ?
C42 H42A 0.990 . ?
C42 H42B 0.990 . ?
C43 H43A 0.990 . ?
C43 H43B 0.990 . ?
C43 C44 1.529(11) . ?
C44 H44A 0.990 . ?
C44 H44B 0.990 . ?
Cl3 C45 1.640(12) . ?
Cl4 C45 1.580(13) . ?
C45 H45A 0.990 . ?
C45 H45B 0.990 . ?

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
Cl1 Pt Cl2 90.52(8) . . ?
Cl1 Pt P1 175.92(9) . . ?
Cl1 Pt P2 87.06(10) . . ?
Cl2 Pt P1 85.40(9) . . ?
Cl2 Pt P2 177.55(9) . . ?
P1 Pt P2 97.02(8) . . ?
Pt P1 C1 118.8(2) . . ?
Pt P1 C41 121.8(3) . . ?
Pt P1 C42 126.8(3) . . ?
C1 P1 C41 107.6(4) . . ?
C1 P1 C42 111.7(4) . . ?
C41 P1 C42 50.2(4) . . ?
Pt P2 C21 119.1(3) . . ?
Pt P2 C43 127.8(3) . . ?
Pt P2 C44 123.7(3) . . ?
C21 P2 C43 109.8(4) . . ?
C21 P2 C44 106.4(4) . . ?
C43 P2 C44 50.8(4) . . ?
P1 C1 C2 116.2(6) . . ?
P1 C1 C10 123.3(6) . . ?
C2 C1 C10 120.4(7) . . ?
C1 C2 H2A 119.8 . . ?
C1 C2 C3 120.5(7) . . ?
H2A C2 C3 119.8 . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.3(7) . . ?
H3A C3 C4 119.4 . . ?
C3 C4 C5 122.5(7) . . ?
C3 C4 C9 118.5(7) . . ?
C5 C4 C9 119.0(7) . . ?
C4 C5 H5A 118.8 . . ?
C4 C5 C6 122.4(8) . . ?
H5A C5 C6 118.8 . . ?
C5 C6 H6A 120.7 . . ?
C5 C6 C7 118.5(8) . . ?
H6A C6 C7 120.7 . . ?
C6 C7 H7A 119.5 . . ?
C6 C7 C8 120.9(8) . . ?
H7A C7 C8 119.5 . . ?
C7 C8 H8A 119.7 . . ?
C7 C8 C9 120.6(8) . . ?
H8A C8 C9 119.7 . . ?
C4 C9 C8 118.5(7) . . ?
C4 C9 C10 119.0(7) . . ?
C8 C9 C10 122.5(7) . . ?
C1 C10 C9 120.3(7) . . ?
C1 C10 C11 122.1(6) . . ?
C9 C10 C11 117.5(6) . . ?
C10 C11 C12 119.7(7) . . ?
C10 C11 C20 120.7(7) . . ?
C12 C11 C20 119.4(7) . . ?
C11 C12 H12A 119.0 . . ?
C11 C12 C13 121.9(8) . . ?
H12A C12 C13 119.0 . . ?
C12 C13 H13A 120.5 . . ?
C12 C13 C14 119.0(8) . . ?
H13A C13 C14 120.5 . . ?
C13 C14 H14A 119.4 . . ?
C13 C14 C15 121.1(9) . . ?
H14A C14 C15 119.4 . . ?
C14 C15 C16 121.7(9) . . ?
C14 C15 C20 120.7(9) . . ?
C16 C15 C20 117.5(8) . . ?
C15 C16 H16A 119.9 . . ?
C15 C16 C17 120.2(8) . . ?
H16A C16 C17 119.9 . . ?
C16 C17 H17A 119.5 . . ?
C16 C17 C18 121.0(7) . . ?
H17A C17 C18 119.5 . . ?
C17 C18 H18A 119.7 . . ?
C17 C18 C19 120.6(8) . . ?
H18A C18 C19 119.7 . . ?
C18 C19 H19A 119.5 . . ?
C18 C19 C20 121.0(7) . . ?
H19A C19 C20 119.5 . . ?
C11 C20 C15 117.6(7) . . ?
C11 C20 C19 122.7(7) . . ?
C15 C20 C19 119.7(7) . . ?
P2 C21 C22 116.9(6) . . ?
P2 C21 C30 123.5(6) . . ?
C22 C21 C30 119.3(7) . . ?
C21 C22 H22A 119.5 . . ?
C21 C22 C23 121.1(7) . . ?
H22A C22 C23 119.5 . . ?
C22 C23 H23A 119.3 . . ?
C22 C23 C24 121.4(7) . . ?
H23A C23 C24 119.3 . . ?
C23 C24 C25 122.8(8) . . ?
C23 C24 C29 119.2(7) . . ?
C25 C24 C29 117.9(7) . . ?
C24 C25 H25A 119.4 . . ?
C24 C25 C26 121.1(9) . . ?
H25A C25 C26 119.4 . . ?
C25 C26 H26A 119.5 . . ?
C25 C26 C27 121.0(8) . . ?
H26A C26 C27 119.5 . . ?
C26 C27 H27A 119.8 . . ?
C26 C27 C28 120.3(8) . . ?
H27A C27 C28 119.8 . . ?
C27 C28 H28A 119.2 . . ?
C27 C28 C29 121.5(8) . . ?
H28A C28 C29 119.2 . . ?
C24 C29 C28 118.2(7) . . ?
C24 C29 C30 118.6(6) . . ?
C28 C29 C30 123.2(7) . . ?
C21 C30 C29 120.3(7) . . ?
C21 C30 C31 121.5(7) . . ?
C29 C30 C31 118.2(7) . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 C40 118.9(6) . . ?
C32 C31 C40 120.2(7) . . ?
C31 C32 H32A 119.6 . . ?
C31 C32 C33 120.8(8) . . ?
H32A C32 C33 119.6 . . ?
C32 C33 H33A 119.8 . . ?
C32 C33 C34 120.3(8) . . ?
H33A C33 C34 119.8 . . ?
C33 C34 H34A 119.1 . . ?
C33 C34 C35 121.8(8) . . ?
H34A C34 C35 119.1 . . ?
C34 C35 C36 123.6(8) . . ?
C34 C35 C40 119.2(8) . . ?
C36 C35 C40 117.2(8) . . ?
C35 C36 H36A 118.9 . . ?
C35 C36 C37 122.2(8) . . ?
H36A C36 C37 118.9 . . ?
C36 C37 H37A 119.9 . . ?
C36 C37 C38 120.1(8) . . ?
H37A C37 C38 119.9 . . ?
C37 C38 H38A 119.9 . . ?
C37 C38 C39 120.2(8) . . ?
H38A C38 C39 119.9 . . ?
C38 C39 H39A 119.8 . . ?
C38 C39 C40 120.4(7) . . ?
H39A C39 C40 119.8 . . ?
C31 C40 C35 117.7(7) . . ?
C31 C40 C39 122.5(7) . . ?
C35 C40 C39 119.9(7) . . ?
P1 C41 H41A 117.2 . . ?
P1 C41 H41B 117.2 . . ?
P1 C41 C42 65.4(4) . . ?
H41A C41 H41B 114.2 . . ?
H41A C41 C42 117.2 . . ?
H41B C41 C42 117.2 . . ?
P1 C42 C41 64.4(4) . . ?
P1 C42 H42A 117.3 . . ?
P1 C42 H42B 117.3 . . ?
C41 C42 H42A 117.3 . . ?
C41 C42 H42B 117.3 . . ?
H42A C42 H42B 114.4 . . ?
P2 C43 H43A 117.3 . . ?
P2 C43 H43B 117.3 . . ?
P2 C43 C44 64.5(4) . . ?
H43A C43 H43B 114.3 . . ?
H43A C43 C44 117.3 . . ?
H43B C43 C44 117.3 . . ?
P2 C44 C43 64.8(4) . . ?
P2 C44 H44A 117.3 . . ?
P2 C44 H44B 117.3 . . ?
C43 C44 H44A 117.3 . . ?
C43 C44 H44B 117.3 . . ?
H44A C44 H44B 114.3 . . ?
Cl3 C45 Cl4 121.8(11) . . ?
Cl3 C45 H45A 106.9 . . ?
Cl3 C45 H45B 106.9 . . ?
Cl4 C45 H45A 106.9 . . ?
Cl4 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?

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
Cl2 Pt P1 C1 -51.1(3) . . . . ?
Cl2 Pt P1 C41 87.3(3) . . . . ?
Cl2 Pt P1 C42 148.9(4) . . . . ?
P2 Pt P1 C1 129.3(3) . . . . ?
P2 Pt P1 C41 -92.3(3) . . . . ?
P2 Pt P1 C42 -30.7(3) . . . . ?
Cl1 Pt P2 C21 -51.1(3) . . . . ?
Cl1 Pt P2 C43 151.8(4) . . . . ?
Cl1 Pt P2 C44 88.2(3) . . . . ?
P1 Pt P2 C21 129.1(3) . . . . ?
P1 Pt P2 C43 -28.0(3) . . . . ?
P1 Pt P2 C44 -91.6(3) . . . . ?
Pt P1 C1 C2 91.7(6) . . . . ?
Pt P1 C1 C10 -83.6(7) . . . . ?
C41 P1 C1 C2 -52.0(6) . . . . ?
C41 P1 C1 C10 132.7(6) . . . . ?
C42 P1 C1 C2 -105.4(6) . . . . ?
C42 P1 C1 C10 79.3(7) . . . . ?
P1 C1 C2 C3 -174.6(7) . . . . ?
C10 C1 C2 C3 0.8(11) . . . . ?
C1 C2 C3 C4 0.3(12) . . . . ?
C2 C3 C4 C5 179.3(8) . . . . ?
C2 C3 C4 C9 -1.4(12) . . . . ?
C3 C4 C5 C6 177.9(9) . . . . ?
C9 C4 C5 C6 -1.4(13) . . . . ?
C4 C5 C6 C7 1.3(14) . . . . ?
C5 C6 C7 C8 -1.1(14) . . . . ?
C6 C7 C8 C9 1.0(13) . . . . ?
C3 C4 C9 C8 -178.1(7) . . . . ?
C3 C4 C9 C10 1.3(11) . . . . ?
C5 C4 C9 C8 1.3(11) . . . . ?
C5 C4 C9 C10 -179.4(7) . . . . ?
C7 C8 C9 C4 -1.1(11) . . . . ?
C7 C8 C9 C10 179.5(7) . . . . ?
P1 C1 C10 C9 174.2(5) . . . . ?
P1 C1 C10 C11 -8.7(10) . . . . ?
C2 C1 C10 C9 -0.9(11) . . . . ?
C2 C1 C10 C11 176.2(7) . . . . ?
C4 C9 C10 C1 -0.2(11) . . . . ?
C4 C9 C10 C11 -177.4(7) . . . . ?
C8 C9 C10 C1 179.2(7) . . . . ?
C8 C9 C10 C11 2.0(11) . . . . ?
C1 C10 C11 C12 -81.8(10) . . . . ?
C1 C10 C11 C20 101.6(9) . . . . ?
C9 C10 C11 C12 95.4(9) . . . . ?
C9 C10 C11 C20 -81.2(9) . . . . ?
C10 C11 C12 C13 -173.0(7) . . . . ?
C20 C11 C12 C13 3.6(11) . . . . ?
C11 C12 C13 C14 0.1(12) . . . . ?
C12 C13 C14 C15 -2.2(14) . . . . ?
C13 C14 C15 C16 179.7(8) . . . . ?
C13 C14 C15 C20 0.6(14) . . . . ?
C14 C15 C16 C17 178.0(8) . . . . ?
C20 C15 C16 C17 -2.9(11) . . . . ?
C15 C16 C17 C18 0.3(12) . . . . ?
C16 C17 C18 C19 2.1(11) . . . . ?
C17 C18 C19 C20 -1.8(11) . . . . ?
C18 C19 C20 C11 178.3(7) . . . . ?
C18 C19 C20 C15 -0.9(11) . . . . ?
C14 C15 C20 C11 3.0(12) . . . . ?
C14 C15 C20 C19 -177.7(8) . . . . ?
C16 C15 C20 C11 -176.1(7) . . . . ?
C16 C15 C20 C19 3.1(11) . . . . ?
C10 C11 C20 C15 171.6(7) . . . . ?
C10 C11 C20 C19 -7.7(11) . . . . ?
C12 C11 C20 C15 -5.1(11) . . . . ?
C12 C11 C20 C19 175.7(7) . . . . ?
Pt P2 C21 C22 86.9(6) . . . . ?
Pt P2 C21 C30 -86.9(7) . . . . ?
C43 P2 C21 C22 -112.2(7) . . . . ?
C43 P2 C21 C30 74.0(7) . . . . ?
C44 P2 C21 C22 -58.7(7) . . . . ?
C44 P2 C21 C30 127.5(6) . . . . ?
P2 C21 C22 C23 -173.5(7) . . . . ?
C30 C21 C22 C23 0.6(13) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C22 C23 C24 C25 -179.8(10) . . . . ?
C22 C23 C24 C29 -2.9(14) . . . . ?
C23 C24 C25 C26 176.7(11) . . . . ?
C29 C24 C25 C26 -0.1(15) . . . . ?
C24 C25 C26 C27 0.8(18) . . . . ?
C25 C26 C27 C28 -0.4(18) . . . . ?
C26 C27 C28 C29 -0.7(15) . . . . ?
C27 C28 C29 C24 1.3(13) . . . . ?
C27 C28 C29 C30 179.2(8) . . . . ?
C23 C24 C29 C28 -177.9(8) . . . . ?
C23 C24 C29 C30 4.2(13) . . . . ?
C25 C24 C29 C28 -0.9(13) . . . . ?
C25 C24 C29 C30 -178.8(8) . . . . ?
P2 C21 C30 C29 174.4(6) . . . . ?
P2 C21 C30 C31 -7.6(10) . . . . ?
C22 C21 C30 C29 0.8(11) . . . . ?
C22 C21 C30 C31 178.8(7) . . . . ?
C24 C29 C30 C21 -3.1(11) . . . . ?
C24 C29 C30 C31 178.8(7) . . . . ?
C28 C29 C30 C21 179.0(7) . . . . ?
C28 C29 C30 C31 1.0(11) . . . . ?
C21 C30 C31 C32 -88.5(9) . . . . ?
C21 C30 C31 C40 97.3(9) . . . . ?
C29 C30 C31 C32 89.5(9) . . . . ?
C29 C30 C31 C40 -84.6(9) . . . . ?
C30 C31 C32 C33 -173.4(8) . . . . ?
C40 C31 C32 C33 0.6(11) . . . . ?
C31 C32 C33 C34 1.6(13) . . . . ?
C32 C33 C34 C35 -1.1(15) . . . . ?
C33 C34 C35 C36 179.9(8) . . . . ?
C33 C34 C35 C40 -1.6(16) . . . . ?
C34 C35 C36 C37 176.7(10) . . . . ?
C40 C35 C36 C37 -1.8(12) . . . . ?
C35 C36 C37 C38 0.6(13) . . . . ?
C36 C37 C38 C39 0.8(12) . . . . ?
C37 C38 C39 C40 -0.9(12) . . . . ?
C38 C39 C40 C31 179.0(7) . . . . ?
C38 C39 C40 C35 -0.3(11) . . . . ?
C34 C35 C40 C31 3.7(12) . . . . ?
C34 C35 C40 C39 -177.0(9) . . . . ?
C36 C35 C40 C31 -177.7(7) . . . . ?
C36 C35 C40 C39 1.6(11) . . . . ?
C30 C31 C40 C35 171.0(7) . . . . ?
C30 C31 C40 C39 -8.4(11) . . . . ?
C32 C31 C40 C35 -3.2(10) . . . . ?
C32 C31 C40 C39 177.4(7) . . . . ?
Pt P1 C41 C42 113.6(4) . . . . ?
C1 P1 C41 C42 -104.0(5) . . . . ?
Pt P1 C42 C41 -103.5(4) . . . . ?
C1 P1 C42 C41 95.2(5) . . . . ?
Pt P2 C43 C44 -105.9(4) . . . . ?
C21 P2 C43 C44 95.3(5) . . . . ?
Pt P2 C44 C43 113.9(4) . . . . ?
C21 P2 C44 C43 -102.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.000
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.133

# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.150 0.500 133.8 23.7
2 1.000 0.650 0.500 133.8 23.7
_platon_squeeze_details          
;
;

# Contents of RES file
_computing_special_details       
;
TITL ljh48 in P2(1)
CELL 0.71073 14.8961 8.09268 16.9803 90.000 105.640 90.000
ZERR 2.00 0.0003 0.00012 0.0003 0.000 0.002 0.000
LATT -1
SYMM -X,1/2+Y,-Z
SFAC C H P CL PT
UNIT 89.5 71 4 7 2
TEMP -123

ACTA

L.S. 8
FMAP 2
BOND $H
CONF
REM colourless slab
SIZE 0.25 0.20 0.10

OMIT -3 50

PLAN 5
REM EXTI 0.000000
WGHT 0.056600
FVAR 0.14604
PT 5 0.256975 0.247278 0.237762 11.00000 0.01520 0.01444 =
0.01584 0.00166 0.00230 0.00006
CL1 4 0.242640 0.015946 0.315813 11.00000 0.04634 0.01856 =
0.03541 0.01037 0.01664 0.00111
CL2 4 0.281622 0.076932 0.134659 11.00000 0.04797 0.01976 =
0.02629 -0.00626 0.01213 0.00283
P1 3 0.272731 0.454179 0.157368 11.00000 0.01363 0.01930 =
0.01528 0.00462 0.00130 0.00040
P2 3 0.232026 0.399053 0.337936 11.00000 0.01457 0.01981 =
0.01183 0.00092 0.00117 -0.00023
C1 1 0.373797 0.457970 0.117079 11.00000 0.01685 0.02110 =
0.01996 0.00211 0.00518 0.00144
C2 1 0.362814 0.381306 0.039573 11.00000 0.02462 0.03174 =
0.01375 -0.00053 0.00243 -0.00139
AFIX 43
H2A 2 0.303430 0.340628 0.010117 11.00000 -1.20000
AFIX 0
C3 1 0.436041 0.366022 0.007690 11.00000 0.03751 0.03658 =
0.01694 -0.00517 0.00956 -0.00161
AFIX 43
H3A 2 0.427374 0.315061 -0.044225 11.00000 -1.20000
AFIX 0
C4 1 0.526135 0.424779 0.050313 11.00000 0.02502 0.03486 =
0.01511 -0.00104 0.00654 0.00016
C5 1 0.602937 0.409134 0.019429 11.00000 0.03319 0.05985 =
0.02159 0.00237 0.01016 0.00704
AFIX 43
H5A 2 0.595648 0.353975 -0.031296 11.00000 -1.20000
AFIX 0
C6 1 0.687871 0.469522 0.058865 11.00000 0.02410 0.06963 =
0.03200 0.00502 0.01763 0.00702
AFIX 43
H6A 2 0.739046 0.459054 0.035809 11.00000 -1.20000
AFIX 0
C7 1 0.698915 0.549474 0.136037 11.00000 0.01804 0.06310 =
0.02998 0.00892 0.00253 -0.00228
AFIX 43
H7A 2 0.758369 0.590810 0.164911 11.00000 -1.20000
AFIX 0
C8 1 0.626439 0.566909 0.168229 11.00000 0.01969 0.04096 =
0.01828 0.01014 0.00672 -0.00076
AFIX 43
H8A 2 0.634920 0.621992 0.219118 11.00000 -1.20000
AFIX 0
C9 1 0.537167 0.503746 0.126899 11.00000 0.01926 0.02475 =
0.01684 0.00986 0.00097 0.00449
C10 1 0.457862 0.518468 0.159330 11.00000 0.01694 0.01952 =
0.01315 0.00327 0.00045 0.00000
C11 1 0.471103 0.609447 0.238831 11.00000 0.01247 0.02567 =
0.01546 0.00069 -0.00025 0.00098
C12 1 0.448727 0.773654 0.238250 11.00000 0.01960 0.02706 =
0.01949 0.00043 0.00298 -0.00662
AFIX 43
H12A 2 0.418601 0.824942 0.187710 11.00000 -1.20000
AFIX 0
C13 1 0.469042 0.868665 0.310311 11.00000 0.02597 0.02907 =
0.03793 -0.00708 0.00857 -0.00051
AFIX 43
H13A 2 0.452796 0.982392 0.308466 11.00000 -1.20000
AFIX 0
C14 1 0.512774 0.794398 0.383458 11.00000 0.02990 0.03189 =
0.01589 -0.01076 0.00634 -0.00584
AFIX 43
H14A 2 0.528695 0.858701 0.432056 11.00000 -1.20000
AFIX 0
C15 1 0.533934 0.627886 0.387443 11.00000 0.01575 0.03867 =
0.01528 -0.00529 0.00532 -0.01150
C16 1 0.580038 0.548709 0.463387 11.00000 0.01556 0.05115 =
0.01757 -0.00044 0.00113 -0.00635
AFIX 43
H16A 2 0.598484 0.611941 0.512237 11.00000 -1.20000
AFIX 0
C17 1 0.597672 0.379947 0.465495 11.00000 0.01563 0.05465 =
0.01762 0.01153 0.00408 0.00066
AFIX 43
H17A 2 0.627933 0.328737 0.516022 11.00000 -1.20000
AFIX 0
C18 1 0.572024 0.286071 0.395658 11.00000 0.02210 0.03515 =
0.02811 0.01226 0.00485 0.00177
AFIX 43
H18A 2 0.582793 0.170248 0.398670 11.00000 -1.20000
AFIX 0
C19 1 0.530904 0.358254 0.321436 11.00000 0.01861 0.03560 =
0.01810 0.00614 0.00462 -0.00296
AFIX 43
H19A 2 0.515217 0.292058 0.273464 11.00000 -1.20000
AFIX 0
C20 1 0.511715 0.528472 0.315431 11.00000 0.01085 0.02427 =
0.01090 0.00106 -0.00174 -0.00301
C21 1 0.133054 0.354242 0.375481 11.00000 0.02823 0.02098 =
0.01640 -0.00294 0.00364 -0.00296
C22 1 0.145525 0.231650 0.438783 11.00000 0.02290 0.03289 =
0.02449 0.01042 0.00450 0.01068
AFIX 43
H22A 2 0.205899 0.187566 0.462407 11.00000 -1.20000
AFIX 0
C23 1 0.072386 0.177775 0.465393 11.00000 0.02796 0.04858 =
0.02316 0.01697 0.01171 0.00411
AFIX 43
H23A 2 0.082741 0.097352 0.507647 11.00000 -1.20000
AFIX 0
C24 1 -0.017817 0.238230 0.431883 11.00000 0.02604 0.03724 =
0.02613 0.01243 0.01046 -0.00210
C25 1 -0.094831 0.185630 0.458195 11.00000 0.02873 0.06958 =
0.03950 0.02009 0.01410 -0.00443
AFIX 43
H25A 2 -0.086796 0.101458 0.498497 11.00000 -1.20000
AFIX 0
C26 1 -0.181126 0.253450 0.426819 11.00000 0.02752 0.07985 =
0.04667 0.01469 0.01743 -0.00458
AFIX 43
H26A 2 -0.231931 0.216693 0.446126 11.00000 -1.20000
AFIX 0
C27 1 -0.195582 0.375043 0.367255 11.00000 0.01832 0.06314 =
0.03495 0.00834 0.00664 0.00507
AFIX 43
H27A 2 -0.256108 0.420341 0.345894 11.00000 -1.20000
AFIX 0
C28 1 -0.123882 0.429625 0.339342 11.00000 0.02032 0.04791 =
0.02117 0.00834 -0.00294 0.00927
AFIX 43
H28A 2 -0.135154 0.512162 0.298050 11.00000 -1.20000
AFIX 0
C29 1 -0.032773 0.366692 0.370196 11.00000 0.01991 0.03118 =
0.01669 0.00017 0.00325 0.00047
C30 1 0.044757 0.419628 0.341548 11.00000 0.02453 0.02080 =
0.01062 -0.00074 0.00290 0.00164
C31 1 0.028317 0.549683 0.276835 11.00000 0.01409 0.03117 =
0.01740 0.00148 0.00382 0.00127
C32 1 0.037166 0.713173 0.297303 11.00000 0.02962 0.02703 =
0.02428 -0.00438 0.00251 0.00104
AFIX 43
H32A 2 0.060238 0.744212 0.353073 11.00000 -1.20000
AFIX 0
C33 1 0.012379 0.836904 0.236434 11.00000 0.03735 0.02518 =
0.04859 0.00099 0.00901 0.00794
AFIX 43
H33A 2 0.020383 0.950138 0.251441 11.00000 -1.20000
AFIX 0
C34 1 -0.022759 0.794633 0.156751 11.00000 0.03263 0.02476 =
0.03741 0.01722 0.00623 0.00784
AFIX 43
H34A 2 -0.039996 0.879465 0.116849 11.00000 -1.20000
AFIX 0
C35 1 -0.034267 0.629878 0.131815 11.00000 0.01398 0.02860 =
0.02901 0.01178 0.00428 0.00496
C36 1 -0.070768 0.580345 0.049390 11.00000 0.01186 0.05392 =
0.02085 0.02117 -0.00178 0.00587
AFIX 43
H36A 2 -0.091682 0.662688 0.008697 11.00000 -1.20000
AFIX 0
C37 1 -0.076822 0.420010 0.026745 11.00000 0.02401 0.05579 =
0.01983 0.00204 0.00259 -0.00491
AFIX 43
H37A 2 -0.101119 0.391209 -0.029205 11.00000 -1.20000
AFIX 0
C38 1 -0.046877 0.293978 0.086521 11.00000 0.02956 0.04978 =
0.02494 -0.00954 0.00434 -0.01494
AFIX 43
H38A 2 -0.050523 0.181304 0.070265 11.00000 -1.20000
AFIX 0
C39 1 -0.012777 0.334622 0.167504 11.00000 0.02377 0.03176 =
0.01954 0.00381 0.00227 0.00142
AFIX 43
H39A 2 0.006246 0.249799 0.207183 11.00000 -1.20000
AFIX 0
C40 1 -0.005807 0.500747 0.192131 11.00000 0.01434 0.02502 =
0.01874 -0.00041 0.00127 -0.00203
C41 1 0.175287 0.534089 0.079251 11.00000 0.01999 0.03036 =
0.02111 0.00589 0.00103 0.00201
AFIX 23
H41A 2 0.185817 0.559147 0.025372 11.00000 -1.20000
H41B 2 0.113093 0.487100 0.076259 11.00000 -1.20000
AFIX 0
C42 1 0.216433 0.654830 0.149366 11.00000 0.02317 0.02131 =
0.03116 0.01077 0.00174 0.00804
AFIX 23
H42A 2 0.178718 0.678782 0.187921 11.00000 -1.20000
H42B 2 0.251491 0.750877 0.137000 11.00000 -1.20000
AFIX 0
C43 1 0.272341 0.603927 0.366640 11.00000 0.02775 0.02543 =
0.02051 -0.00420 0.00636 -0.00803
AFIX 23
H43A 2 0.307733 0.659909 0.332661 11.00000 -1.20000
H43B 2 0.230585 0.677667 0.387094 11.00000 -1.20000
AFIX 0
C44 1 0.322202 0.466706 0.423819 11.00000 0.02135 0.02979 =
0.01303 -0.00229 -0.00369 -0.00456
AFIX 23
H44A 2 0.310089 0.459130 0.478239 11.00000 -1.20000
H44B 2 0.387221 0.441375 0.423817 11.00000 -1.20000
AFIX 0
CL3 4 0.793985 0.017868 0.177532 10.75000 0.07258 0.09652 =
0.13299 -0.00944 0.04442 -0.00689
CL4 4 0.627306 0.017196 0.225405 10.75000 0.11942 0.07886 =
0.18344 -0.04475 0.10004 -0.02139
C45 1 0.694349 0.101658 0.179367 10.75000 0.06758 0.06586 =
0.06305 -0.00881 0.00029 -0.00133
AFIX 23
H45A 2 0.708538 0.213615 0.202934 10.75000 -1.20000
H45B 2 0.657886 0.116716 0.121765 10.75000 -1.20000
SADI CL3 C45 CL4 C45
DELU CL3 CL4 C45
SIMU CL3 CL4 C45

HKLF 4

REM ljh48 in P2(1)
REM R1 = 0.0325 for 5534 Fo > 4sig(Fo) and 0.0358 for all 6013 data
REM 469 parameters refined using 17 restraints

END

WGHT 0.0573 0.0000
REM Highest difference peak 2.000, deepest hole -0.870, 1-sigma level 0.133
Q1 1 0.7454 -0.1333 0.3332 11.00000 0.05 2.00
Q2 1 0.2591 0.1224 0.2378 11.00000 0.05 1.98
Q3 1 0.2592 0.3731 0.2389 11.00000 0.05 1.92
Q4 1 0.2063 0.2454 0.2622 11.00000 0.05 1.80
Q5 1 0.3147 0.2436 0.2155 11.00000 0.05 1.49
;

data_ljh12_compound_4b
_database_code_depnum_ccdc_archive 'CCDC 816637'
#TrackingRef 'angew.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H38 Cl2 O2 P2 Pt, C H Cl3'
_chemical_formula_sum            'C47 H39 Cl5 O2 P2 Pt'
_chemical_formula_weight         1070.06

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'
O O 0.0106 0.0060 '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           monoclinic
_symmetry_space_group_name_H-M   'C 2'

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

_cell_length_a                   19.9049(8)
_cell_length_b                   8.3739(2)
_cell_length_c                   14.7846(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.417(5)
_cell_angle_gamma                90.00
_cell_volume                     2080.30(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6551
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      29.40

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1060
_exptl_absorpt_coefficient_mu    3.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_monochromator  none
_diffrn_measurement_device_type  
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'thick-slice \w scans'
_diffrn_detector_area_resol_mean 10.3968
_diffrn_reflns_number            8694
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3631
_reflns_number_gt                3587
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0400P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.009(9)
_refine_ls_number_reflns         3631
_refine_ls_number_parameters     241
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Pt Pt 0.5000 0.43878(4) 0.5000 0.01681(11) Uani 1 2 d S . .
Cl Cl 0.40262(19) 0.2421(3) 0.4111(2) 0.0378(8) Uani 1 1 d . . .
P P 0.41025(16) 0.6133(3) 0.3900(2) 0.0181(6) Uani 1 1 d . . .
O O 0.4050(3) 0.9660(8) 0.2053(4) 0.0328(16) Uani 1 1 d . . .
C1 C 0.3932(4) 0.8155(8) 0.4140(6) 0.0271(16) Uani 1 1 d . . .
H1A H 0.4281 0.8577 0.4875 0.033 Uiso 1 1 calc R . .
H1B H 0.3790 0.8945 0.3567 0.033 Uiso 1 1 calc R . .
C2 C 0.3281(4) 0.6943(8) 0.3953(6) 0.0270(16) Uani 1 1 d . . .
H2A H 0.2758 0.7021 0.3270 0.032 Uiso 1 1 calc R . .
H2B H 0.3250 0.6653 0.4579 0.032 Uiso 1 1 calc R . .
C3 C 0.3729(3) 0.5837(7) 0.2500(5) 0.0137(13) Uani 1 1 d . . .
C4 C 0.3038(4) 0.4893(7) 0.1911(5) 0.0213(16) Uani 1 1 d . . .
H4 H 0.2774 0.4516 0.2246 0.026 Uiso 1 1 calc R . .
C5 C 0.2747(3) 0.4519(17) 0.0876(5) 0.0244(15) Uani 1 1 d . . .
H5 H 0.2282 0.3877 0.0497 0.029 Uiso 1 1 calc R . .
C6 C 0.3121(4) 0.5065(8) 0.0348(5) 0.0240(16) Uani 1 1 d . . .
C7 C 0.2842(4) 0.4652(16) -0.0720(6) 0.036(3) Uani 1 1 d . . .
H7 H 0.2414 0.3916 -0.1082 0.043 Uiso 1 1 calc R . .
C8 C 0.3164(5) 0.5269(12) -0.1242(7) 0.052(3) Uani 1 1 d . . .
H8 H 0.2949 0.5014 -0.1974 0.062 Uiso 1 1 calc R . .
C9 C 0.3819(5) 0.6293(12) -0.0698(7) 0.047(2) Uani 1 1 d . . .
H9 H 0.4051 0.6721 -0.1064 0.056 Uiso 1 1 calc R . .
C10 C 0.4136(4) 0.6692(10) 0.0364(6) 0.0331(18) Uani 1 1 d . . .
H10 H 0.4581 0.7387 0.0723 0.040 Uiso 1 1 calc R . .
C11 C 0.3794(4) 0.6062(8) 0.0907(5) 0.0242(16) Uani 1 1 d . . .
C12 C 0.4117(4) 0.6444(9) 0.2028(5) 0.0183(15) Uani 1 1 d . . .
C13 C 0.4854(4) 0.7414(8) 0.2594(5) 0.0196(15) Uani 1 1 d . . .
C14 C 0.5630(4) 0.6685(8) 0.3077(5) 0.0201(15) Uani 1 1 d . . .
C15 C 0.5725(4) 0.5008(8) 0.3156(6) 0.0279(17) Uani 1 1 d . . .
H15 H 0.5275 0.4337 0.2916 0.034 Uiso 1 1 calc R . .
C16 C 0.6470(3) 0.434(2) 0.3581(5) 0.0341(15) Uani 1 1 d . . .
H16 H 0.6533 0.3217 0.3645 0.041 Uiso 1 1 calc R . .
C17 C 0.7135(4) 0.5321(10) 0.3919(6) 0.0333(19) Uani 1 1 d . . .
H17 H 0.7642 0.4849 0.4193 0.040 Uiso 1 1 calc R . .
C18 C 0.7060(4) 0.6961(9) 0.3859(5) 0.0282(17) Uani 1 1 d . . .
H18 H 0.7516 0.7614 0.4099 0.034 Uiso 1 1 calc R . .
C19 C 0.6309(4) 0.7665(9) 0.3443(5) 0.0232(15) Uani 1 1 d . . .
C20 C 0.6214(3) 0.9341(19) 0.3403(5) 0.0300(14) Uani 1 1 d . . .
H20 H 0.6668 1.0008 0.3668 0.036 Uiso 1 1 calc R . .
C21 C 0.5490(5) 1.0015(9) 0.2997(6) 0.0337(19) Uani 1 1 d . . .
H21 H 0.5445 1.1143 0.3011 0.040 Uiso 1 1 calc R . .
C22 C 0.4800(4) 0.9058(8) 0.2553(5) 0.022(2) Uani 1 1 d . . .
C23 C 0.3956(5) 1.1330(10) 0.1795(8) 0.040(2) Uani 1 1 d . . .
H23A H 0.3389 1.1607 0.1399 0.060 Uiso 1 1 calc R . .
H23B H 0.4175 1.1567 0.1353 0.060 Uiso 1 1 calc R . .
H23C H 0.4240 1.1957 0.2458 0.060 Uiso 1 1 calc R . .

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
Pt 0.01781(16) 0.01372(16) 0.01757(17) 0.000 0.00860(12) 0.000
Cl 0.0395(14) 0.0211(12) 0.0393(16) -0.0025(10) 0.0121(11) -0.0116(10)
P 0.0162(11) 0.0170(12) 0.0195(12) -0.0013(9) 0.0086(9) 0.0013(8)
O 0.021(2) 0.019(5) 0.048(3) 0.004(2) 0.011(2) 0.002(2)
C1 0.032(4) 0.019(3) 0.031(4) -0.006(3) 0.018(4) 0.002(3)
C2 0.020(4) 0.033(4) 0.032(4) 0.006(3) 0.016(3) 0.013(3)
C3 0.009(3) 0.012(3) 0.016(3) 0.001(3) 0.004(3) 0.002(3)
C4 0.016(3) 0.020(4) 0.024(4) 0.002(2) 0.007(3) 0.001(2)
C5 0.021(3) 0.018(4) 0.027(3) -0.004(5) 0.008(2) -0.005(5)
C6 0.013(3) 0.033(4) 0.023(4) -0.004(3) 0.007(3) 0.004(3)
C7 0.026(3) 0.049(8) 0.028(4) -0.013(4) 0.011(3) 0.003(4)
C8 0.030(5) 0.094(7) 0.026(5) -0.018(4) 0.011(4) 0.003(5)
C9 0.044(5) 0.069(6) 0.043(5) 0.003(5) 0.034(5) 0.004(5)
C10 0.022(4) 0.052(5) 0.024(4) 0.006(4) 0.012(3) 0.002(4)
C11 0.017(4) 0.034(4) 0.019(4) 0.001(3) 0.009(3) 0.012(3)
C12 0.014(3) 0.016(4) 0.022(4) 0.000(3) 0.007(3) 0.006(3)
C13 0.013(3) 0.028(4) 0.016(3) 0.001(3) 0.007(3) 0.000(3)
C14 0.016(3) 0.033(4) 0.014(3) 0.002(3) 0.010(3) 0.003(3)
C15 0.016(3) 0.032(4) 0.033(4) 0.006(3) 0.011(3) 0.007(3)
C16 0.026(3) 0.035(3) 0.037(3) 0.008(8) 0.014(3) 0.014(7)
C17 0.014(4) 0.057(5) 0.027(4) -0.005(4) 0.010(3) 0.008(3)
C18 0.013(3) 0.055(5) 0.014(4) -0.006(3) 0.005(3) -0.003(3)
C19 0.019(4) 0.037(4) 0.016(3) 0.001(3) 0.011(3) 0.000(3)
C20 0.018(3) 0.035(3) 0.029(3) 0.011(8) 0.007(2) -0.004(7)
C21 0.032(5) 0.022(4) 0.042(5) 0.001(3) 0.017(4) -0.006(3)
C22 0.019(3) 0.020(7) 0.025(3) 0.007(3) 0.010(3) 0.004(3)
C23 0.038(5) 0.020(5) 0.058(6) 0.010(4) 0.024(5) 0.010(4)

_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
Pt Cl 2.338(3) . ?
Pt Cl 2.338(3) 2_656 ?
Pt P 2.204(3) . ?
Pt P 2.204(3) 2_656 ?
P C1 1.799(7) . ?
P C2 1.811(7) . ?
P C3 1.802(7) . ?
O C22 1.359(8) . ?
O C23 1.435(11) . ?
C1 H1A 0.990 . ?
C1 H1B 0.990 . ?
C1 C2 1.550(10) . ?
C2 H2A 0.990 . ?
C2 H2B 0.990 . ?
C3 C4 1.411(9) . ?
C3 C12 1.385(9) . ?
C4 H4 0.950 . ?
C4 C5 1.350(10) . ?
C5 H5 0.950 . ?
C5 C6 1.414(10) . ?
C6 C7 1.408(10) . ?
C6 C11 1.410(10) . ?
C7 H7 0.950 . ?
C7 C8 1.343(12) . ?
C8 H8 0.950 . ?
C8 C9 1.399(13) . ?
C9 H9 0.950 . ?
C9 C10 1.382(12) . ?
C10 H10 0.950 . ?
C10 C11 1.404(10) . ?
C11 C12 1.456(10) . ?
C12 C13 1.482(10) . ?
C13 C14 1.444(9) . ?
C13 C22 1.380(10) . ?
C14 C15 1.413(10) . ?
C14 C19 1.418(10) . ?
C15 H15 0.950 . ?
C15 C16 1.381(10) . ?
C16 H16 0.950 . ?
C16 C17 1.399(14) . ?
C17 H17 0.950 . ?
C17 C18 1.380(11) . ?
C18 H18 0.950 . ?
C18 C19 1.405(10) . ?
C19 C20 1.413(18) . ?
C20 H20 0.950 . ?
C20 C21 1.353(12) . ?
C21 H21 0.950 . ?
C21 C22 1.411(10) . ?
C23 H23A 0.980 . ?
C23 H23B 0.980 . ?
C23 H23C 0.980 . ?

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
Cl Pt Cl 90.42(15) . 2_656 ?
Cl Pt P 87.28(7) . . ?
Cl Pt P 87.28(7) 2_656 2_656 ?
Cl Pt P 169.06(10) 2_656 . ?
Cl Pt P 169.06(10) . 2_656 ?
P Pt P 96.92(14) . 2_656 ?
Pt P C1 130.0(3) . . ?
Pt P C2 127.6(3) . . ?
Pt P C3 115.3(2) . . ?
C1 P C2 50.9(3) . . ?
C1 P C3 110.6(3) . . ?
C2 P C3 106.0(3) . . ?
C22 O C23 117.0(6) . . ?
P C1 H1A 117.2 . . ?
P C1 H1B 117.2 . . ?
P C1 C2 65.0(4) . . ?
H1A C1 H1B 114.3 . . ?
H1A C1 C2 117.2 . . ?
H1B C1 C2 117.2 . . ?
P C2 C1 64.2(4) . . ?
P C2 H2A 117.3 . . ?
P C2 H2B 117.3 . . ?
C1 C2 H2A 117.3 . . ?
C1 C2 H2B 117.3 . . ?
H2A C2 H2B 114.4 . . ?
P C3 C4 116.8(5) . . ?
P C3 C12 122.0(5) . . ?
C4 C3 C12 121.1(6) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(7) . . ?
H4 C4 C5 119.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(8) . . ?
H5 C5 C6 119.4 . . ?
C5 C6 C7 122.1(7) . . ?
C5 C6 C11 119.0(7) . . ?
C7 C6 C11 118.9(7) . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.8(9) . . ?
H7 C7 C8 119.1 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(8) . . ?
H8 C8 C9 120.3 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.2(8) . . ?
H9 C9 C10 119.4 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(8) . . ?
H10 C10 C11 120.2 . . ?
C6 C11 C10 119.1(6) . . ?
C6 C11 C12 119.8(6) . . ?
C10 C11 C12 121.0(7) . . ?
C3 C12 C11 117.9(6) . . ?
C3 C12 C13 124.5(6) . . ?
C11 C12 C13 117.6(6) . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 C22 119.5(6) . . ?
C14 C13 C22 118.7(6) . . ?
C13 C14 C15 121.4(6) . . ?
C13 C14 C19 119.5(6) . . ?
C15 C14 C19 119.0(6) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(9) . . ?
H15 C15 C16 120.0 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(13) . . ?
H16 C16 C17 119.8 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.7(8) . . ?
H17 C17 C18 119.6 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(7) . . ?
H18 C18 C19 120.1 . . ?
C14 C19 C18 119.8(7) . . ?
C14 C19 C20 118.7(6) . . ?
C18 C19 C20 121.5(6) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.3(9) . . ?
H20 C20 C21 119.3 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(9) . . ?
H21 C21 C22 119.7 . . ?
O C22 C13 115.5(6) . . ?
O C22 C21 123.6(6) . . ?
C13 C22 C21 120.9(6) . . ?
O C23 H23A 109.5 . . ?
O C23 H23B 109.5 . . ?
O C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cl Pt P C1 143.7(4) . . . . ?
Cl Pt P C1 -138.2(7) 2_656 . . . ?
Cl Pt P C2 77.0(4) . . . . ?
Cl Pt P C2 155.0(6) 2_656 . . . ?
Cl Pt P C3 -61.6(2) . . . . ?
Cl Pt P C3 16.5(8) 2_656 . . . ?
P Pt P C1 -26.1(3) 2_656 . . . ?
P Pt P C2 -92.9(3) 2_656 . . . ?
P Pt P C3 128.6(3) 2_656 . . . ?
Pt P C1 C2 -110.1(4) . . . . ?
C3 P C1 C2 94.3(4) . . . . ?
Pt P C2 C1 114.8(4) . . . . ?
C3 P C2 C1 -103.7(4) . . . . ?
Pt P C3 C4 92.0(5) . . . . ?
Pt P C3 C12 -85.4(5) . . . . ?
C1 P C3 C4 -108.5(5) . . . . ?
C1 P C3 C12 74.1(6) . . . . ?
C2 P C3 C4 -54.9(6) . . . . ?
C2 P C3 C12 127.7(6) . . . . ?
P C3 C4 C5 -175.5(7) . . . . ?
C12 C3 C4 C5 1.8(11) . . . . ?
C3 C4 C5 C6 -0.3(14) . . . . ?
C4 C5 C6 C7 178.1(9) . . . . ?
C4 C5 C6 C11 -2.2(14) . . . . ?
C5 C6 C7 C8 175.0(10) . . . . ?
C11 C6 C7 C8 -4.7(14) . . . . ?
C6 C7 C8 C9 3.1(15) . . . . ?
C7 C8 C9 C10 -0.7(14) . . . . ?
C8 C9 C10 C11 -0.1(13) . . . . ?
C9 C10 C11 C6 -1.6(11) . . . . ?
C9 C10 C11 C12 179.4(7) . . . . ?
C5 C6 C11 C10 -175.8(8) . . . . ?
C5 C6 C11 C12 3.2(11) . . . . ?
C7 C6 C11 C10 3.9(11) . . . . ?
C7 C6 C11 C12 -177.1(7) . . . . ?
P C3 C12 C11 176.5(5) . . . . ?
P C3 C12 C13 -1.4(9) . . . . ?
C4 C3 C12 C11 -0.7(9) . . . . ?
C4 C3 C12 C13 -178.7(6) . . . . ?
C6 C11 C12 C3 -1.8(10) . . . . ?
C6 C11 C12 C13 176.3(6) . . . . ?
C10 C11 C12 C3 177.2(6) . . . . ?
C10 C11 C12 C13 -4.7(10) . . . . ?
C3 C12 C13 C14 93.1(8) . . . . ?
C3 C12 C13 C22 -94.7(8) . . . . ?
C11 C12 C13 C14 -84.8(8) . . . . ?
C11 C12 C13 C22 87.4(8) . . . . ?
C12 C13 C14 C15 -8.6(10) . . . . ?
C12 C13 C14 C19 168.9(6) . . . . ?
C22 C13 C14 C15 179.2(6) . . . . ?
C22 C13 C14 C19 -3.4(9) . . . . ?
C13 C14 C15 C16 177.3(6) . . . . ?
C19 C14 C15 C16 -0.2(10) . . . . ?
C14 C15 C16 C17 -1.2(10) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C19 -0.8(10) . . . . ?
C17 C18 C19 C14 -0.5(10) . . . . ?
C17 C18 C19 C20 177.8(6) . . . . ?
C13 C14 C19 C18 -176.5(6) . . . . ?
C13 C14 C19 C20 5.1(9) . . . . ?
C15 C14 C19 C18 1.0(9) . . . . ?
C15 C14 C19 C20 -177.4(6) . . . . ?
C14 C19 C20 C21 -2.0(9) . . . . ?
C18 C19 C20 C21 179.7(7) . . . . ?
C19 C20 C21 C22 -3.0(10) . . . . ?
C23 O C22 C13 -167.3(6) . . . . ?
C23 O C22 C21 11.9(10) . . . . ?
C12 C13 C22 O 5.3(9) . . . . ?
C12 C13 C22 C21 -174.0(6) . . . . ?
C14 C13 C22 O 177.7(6) . . . . ?
C14 C13 C22 C21 -1.6(10) . . . . ?
C20 C21 C22 O -174.4(6) . . . . ?
C20 C21 C22 C13 4.8(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.124

# Contents of RES file
_computing_special_details       
;
TITL ljh12 in C2
CELL 0.71073 19.9049 8.3739 14.7846 90.000 122.417 90.000
ZERR 2.00 0.0008 0.0002 0.0006 0.000 0.005 0.000
LATT -7
SYMM -X,Y,-Z
SFAC C H O P CL PT
UNIT 94 78 4 4 10 2
TEMP -123

REM one chloroform squeezed per molecule

L.S. 8
BOND $H
CONF

REM yellow plate
SIZE 0.08 0.08 0.02

FMAP 2
PLAN 5
OMIT 0 0 2
OMIT -2 0 2

ACTA 52

REM EXTI 0.000000
WGHT 0.040000
FVAR 3.22058
PT 6 0.500000 0.438783 0.500000 10.50000 0.01781 0.01372 =
0.01757 0.00000 0.00860 0.00000
CL 5 0.402621 0.242084 0.411066 11.00000 0.03955 0.02111 =
0.03928 -0.00250 0.01214 -0.01163
P 4 0.410254 0.613334 0.389988 11.00000 0.01623 0.01701 =
0.01954 -0.00126 0.00861 0.00130
O 3 0.404994 0.965996 0.205300 11.00000 0.02130 0.01858 =
0.04779 0.00384 0.01139 0.00151
C1 1 0.393220 0.815455 0.414009 11.00000 0.03221 0.01852 =
0.03130 -0.00587 0.01753 0.00210
AFIX 23
H1A 2 0.428145 0.857737 0.487535 11.00000 -1.20000
H1B 2 0.379024 0.894510 0.356661 11.00000 -1.20000
AFIX 0
C2 1 0.328079 0.694290 0.395329 11.00000 0.01966 0.03330 =
0.03172 0.00563 0.01627 0.01264
AFIX 23
H2A 2 0.275842 0.702098 0.326973 11.00000 -1.20000
H2B 2 0.324993 0.665302 0.457925 11.00000 -1.20000
AFIX 0
C3 1 0.372942 0.583658 0.250001 11.00000 0.00888 0.01221 =
0.01611 0.00052 0.00420 0.00223
C4 1 0.303809 0.489323 0.191052 11.00000 0.01580 0.01994 =
0.02354 0.00188 0.00750 0.00061
AFIX 43
H4 2 0.277388 0.451638 0.224629 11.00000 -1.20000
AFIX 0
C5 1 0.274691 0.451876 0.087635 11.00000 0.02062 0.01817 =
0.02744 -0.00424 0.00830 -0.00474
AFIX 43
H5 2 0.228230 0.387704 0.049684 11.00000 -1.20000
AFIX 0
C6 1 0.312133 0.506495 0.034828 11.00000 0.01290 0.03259 =
0.02313 -0.00366 0.00744 0.00387
C7 1 0.284172 0.465164 -0.072018 11.00000 0.02555 0.04939 =
0.02795 -0.01326 0.01061 0.00322
AFIX 43
H7 2 0.241381 0.391604 -0.108173 11.00000 -1.20000
AFIX 0
C8 1 0.316373 0.526944 -0.124189 11.00000 0.03035 0.09365 =
0.02586 -0.01775 0.01123 0.00305
AFIX 43
H8 2 0.294856 0.501412 -0.197353 11.00000 -1.20000
AFIX 0
C9 1 0.381913 0.629272 -0.069784 11.00000 0.04409 0.06894 =
0.04350 0.00299 0.03386 0.00430
AFIX 43
H9 2 0.405066 0.672096 -0.106442 11.00000 -1.20000
AFIX 0
C10 1 0.413567 0.669153 0.036354 11.00000 0.02189 0.05206 =
0.02423 0.00620 0.01163 0.00193
AFIX 43
H10 2 0.458111 0.738701 0.072268 11.00000 -1.20000
AFIX 0
C11 1 0.379439 0.606178 0.090697 11.00000 0.01714 0.03429 =
0.01943 0.00119 0.00874 0.01203
C12 1 0.411698 0.644376 0.202781 11.00000 0.01403 0.01610 =
0.02157 0.00001 0.00733 0.00566
C13 1 0.485405 0.741406 0.259447 11.00000 0.01288 0.02849 =
0.01643 0.00078 0.00726 0.00006
C14 1 0.562971 0.668541 0.307733 11.00000 0.01632 0.03321 =
0.01374 0.00225 0.01011 0.00321
C15 1 0.572468 0.500837 0.315586 11.00000 0.01618 0.03163 =
0.03304 0.00563 0.01124 0.00733
AFIX 43
H15 2 0.527496 0.433722 0.291573 11.00000 -1.20000
AFIX 0
C16 1 0.647050 0.434410 0.358127 11.00000 0.02572 0.03456 =
0.03721 0.00818 0.01376 0.01430
AFIX 43
H16 2 0.653298 0.321705 0.364493 11.00000 -1.20000
AFIX 0
C17 1 0.713455 0.532074 0.391904 11.00000 0.01404 0.05711 =
0.02689 -0.00516 0.00981 0.00772
AFIX 43
H17 2 0.764216 0.484886 0.419250 11.00000 -1.20000
AFIX 0
C18 1 0.706029 0.696136 0.385935 11.00000 0.01305 0.05454 =
0.01379 -0.00632 0.00511 -0.00332
AFIX 43
H18 2 0.751605 0.761405 0.409926 11.00000 -1.20000
AFIX 0
C19 1 0.630912 0.766540 0.344293 11.00000 0.01915 0.03713 =
0.01579 0.00089 0.01110 0.00005
C20 1 0.621411 0.934110 0.340347 11.00000 0.01754 0.03550 =
0.02909 0.01088 0.00735 -0.00409
AFIX 43
H20 2 0.666814 1.000777 0.366769 11.00000 -1.20000
AFIX 0
C21 1 0.548966 1.001547 0.299704 11.00000 0.03232 0.02245 =
0.04155 0.00139 0.01672 -0.00608
AFIX 43
H21 2 0.544474 1.114345 0.301057 11.00000 -1.20000
AFIX 0
C22 1 0.480007 0.905798 0.255316 11.00000 0.01867 0.02047 =
0.02517 0.00650 0.01000 0.00390
C23 1 0.395605 1.133004 0.179530 11.00000 0.03811 0.01981 =
0.05828 0.01025 0.02352 0.01028
AFIX 137
H23A 2 0.338944 1.160652 0.139883 11.00000 -1.50000
H23B 2 0.417468 1.156727 0.135346 11.00000 -1.50000
H23C 2 0.423991 1.195679 0.245764 11.00000 -1.50000

HKLF 4

REM ljh12 in C2
REM R1 = 0.0336 for 3587 Fo > 4sig(Fo) and 0.0339 for all 3631 data
REM 241 parameters refined using 1 restraints

END

WGHT 0.0400 0.0000
REM Highest difference peak 1.619, deepest hole -0.815, 1-sigma level 0.124
Q1 1 0.5087 0.4559 0.4398 11.00000 0.05 1.47
Q2 1 0.4803 0.5612 0.4862 11.00000 0.05 1.09
Q3 1 0.4767 0.3166 0.4889 11.00000 0.05 1.07
Q4 1 0.4721 0.5396 0.4286 11.00000 0.05 0.69
Q5 1 0.4699 0.3369 0.4287 11.00000 0.05 0.67
;

#===END