# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'John Moss'
'Katja Dralle'
'Nastassia L. Jaffa'
'le Roex,Tanya'
'Akella Sivaramakrishna'
'Susan Travis'
'Nicholas D. Watermeyer'

_publ_contact_author_name        'Prof John Moss'
_publ_contact_author_address     
;
Dept of Chemistry
University of Cape Town
Private Bag
Rondebosch
Cape Town
7701
SOUTH AFRICA
;

_publ_contact_author_email       JRM@SCIENCE.UCT.AC.ZA

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
A new route to metallacycloalkanes
;

data_bis-butenyl_platinum(II)_complex1
_database_code_depnum_ccdc_archive 'CCDC 270701'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cis-bis tripenylphosphine bis butenyl platinum (II)
;
_chemical_name_common            none
_chemical_melting_point          105-120%C
_chemical_formula_moiety         'C44 H44 P2 Pt . 0.5(C6 H14)'
_chemical_formula_sum            'C47 H51 P2 Pt'
_chemical_formula_weight         872.95

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'
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   P21/n

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

_cell_length_a                   17.2027(2)
_cell_length_b                   10.35250(10)
_cell_length_c                   23.4504(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6080(10)
_cell_angle_gamma                90.00
_cell_volume                     3957.98(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    62238
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.88

_exptl_crystal_description       'clear rectangular blocks'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_correction_T_min  0.5286
_exptl_absorpt_correction_T_max  0.7114
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Data collected at 113K.
;

_diffrn_ambient_temperature      103(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_diffrn_reflns_number            59739
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         27.96
_reflns_number_total             9486
_reflns_number_gt                7800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2000)'
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED, a graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0141P)^2^+5.3577P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9486
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0507
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_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 0.422149(6) 0.178827(9) 0.163845(4) 0.01308(3) Uani 1 1 d . . .
P1 P 0.54352(4) 0.27556(7) 0.16626(3) 0.01418(14) Uani 1 1 d . . .
C1 C 0.38031(16) 0.2330(3) 0.07153(11) 0.0163(5) Uani 1 1 d . . .
H1A H 0.4284 0.2574 0.0594 0.020 Uiso 1 1 calc R . .
H1B H 0.3544 0.1569 0.0473 0.020 Uiso 1 1 calc R . .
P2 P 0.45535(4) 0.11580(6) 0.26296(3) 0.01455(14) Uani 1 1 d . . .
C2 C 0.31874(17) 0.3452(3) 0.05624(12) 0.0198(6) Uani 1 1 d . . .
H2A H 0.2728 0.3248 0.0716 0.024 Uiso 1 1 calc R . .
H2B H 0.3461 0.4241 0.0771 0.024 Uiso 1 1 calc R . .
C3 C 0.28486(18) 0.3721(3) -0.00989(13) 0.0250(6) Uani 1 1 d . . .
H3 H 0.2671 0.2997 -0.0357 0.030 Uiso 1 1 calc R . .
C4 C 0.2774(2) 0.4853(3) -0.03545(15) 0.0397(8) Uani 1 1 d . . .
H3A H 0.2943 0.5607 -0.0116 0.048 Uiso 1 1 calc R . .
H4B H 0.2551 0.4925 -0.0780 0.048 Uiso 1 1 calc R . .
C5 C 0.30623(16) 0.0924(3) 0.14220(12) 0.0224(6) Uani 1 1 d . . .
H5A H 0.2878 0.0934 0.1781 0.027 Uiso 1 1 calc R . .
H5B H 0.2666 0.1436 0.1103 0.027 Uiso 1 1 calc R . .
C6 C 0.3065(2) -0.0472(3) 0.12050(14) 0.0367(8) Uani 1 1 d . . .
C8 C 0.1777(3) -0.1455(6) 0.0512(2) 0.0848(18) Uani 1 1 d . . .
C9 C 0.52349(16) 0.4426(2) 0.13874(11) 0.0162(5) Uani 1 1 d . . .
C10 C 0.48023(17) 0.5205(3) 0.16696(12) 0.0220(6) Uani 1 1 d . . .
H10 H 0.4667 0.4879 0.2005 0.026 Uiso 1 1 calc R . .
C11 C 0.45702(18) 0.6442(3) 0.14660(14) 0.0273(7) Uani 1 1 d . . .
H11 H 0.4277 0.6963 0.1661 0.033 Uiso 1 1 calc R . .
C12 C 0.47648(19) 0.6925(3) 0.09767(14) 0.0295(7) Uani 1 1 d . . .
H12 H 0.4602 0.7774 0.0835 0.035 Uiso 1 1 calc R . .
C13 C 0.5194(2) 0.6175(3) 0.06961(13) 0.0293(7) Uani 1 1 d . . .
H13 H 0.5331 0.6509 0.0363 0.035 Uiso 1 1 calc R . .
C14 C 0.54271(17) 0.4925(3) 0.08991(12) 0.0222(6) Uani 1 1 d . . .
H14 H 0.5721 0.4410 0.0702 0.027 Uiso 1 1 calc R . .
C15 C 0.59136(16) 0.1947(2) 0.11629(11) 0.0159(5) Uani 1 1 d . . .
C16 C 0.66324(16) 0.2418(3) 0.10873(11) 0.0181(6) Uani 1 1 d . . .
H16 H 0.6878 0.3182 0.1291 0.022 Uiso 1 1 calc R . .
C17 C 0.69920(17) 0.1779(3) 0.07157(11) 0.0200(6) Uani 1 1 d . . .
H17 H 0.7469 0.2127 0.0653 0.024 Uiso 1 1 calc R . .
C18 C 0.66595(17) 0.0635(3) 0.04363(11) 0.0208(6) Uani 1 1 d . . .
H18 H 0.6914 0.0193 0.0188 0.025 Uiso 1 1 calc R . .
C19 C 0.59570(17) 0.0138(3) 0.05190(11) 0.0208(6) Uani 1 1 d . . .
H19 H 0.5732 -0.0652 0.0331 0.025 Uiso 1 1 calc R . .
C20 C 0.55803(16) 0.0794(3) 0.08768(11) 0.0168(5) Uani 1 1 d . . .
H20 H 0.5093 0.0457 0.0927 0.020 Uiso 1 1 calc R . .
C21 C 0.63386(16) 0.2889(3) 0.23400(11) 0.0160(5) Uani 1 1 d . . .
C22 C 0.67816(16) 0.1761(3) 0.25552(11) 0.0184(5) Uiso 1 1 d . . .
H22 H 0.6620 0.0972 0.2344 0.022 Uiso 1 1 calc R . .
C23 C 0.74560(17) 0.1783(3) 0.30744(12) 0.0208(6) Uani 1 1 d . . .
H23 H 0.7748 0.1008 0.3220 0.025 Uiso 1 1 calc R . .
C24 C 0.77026(18) 0.2933(3) 0.33805(12) 0.0231(6) Uani 1 1 d . . .
H24 H 0.8162 0.2951 0.3737 0.028 Uiso 1 1 calc R . .
C25 C 0.72763(18) 0.4055(3) 0.31635(12) 0.0246(6) Uani 1 1 d . . .
H25 H 0.7451 0.4848 0.3369 0.030 Uiso 1 1 calc R . .
C26 C 0.65951(17) 0.4036(3) 0.26484(11) 0.0203(6) Uani 1 1 d . . .
H26 H 0.6303 0.4813 0.2507 0.024 Uiso 1 1 calc R . .
C27 C 0.52537(16) -0.0209(2) 0.28567(11) 0.0160(5) Uani 1 1 d . . .
C28 C 0.55263(16) -0.0833(3) 0.24290(12) 0.0188(6) Uani 1 1 d . . .
H28 H 0.5391 -0.0490 0.2033 0.023 Uiso 1 1 calc R . .
C29 C 0.59952(18) -0.1952(3) 0.25756(13) 0.0251(6) Uani 1 1 d . . .
H29 H 0.6180 -0.2372 0.2282 0.030 Uiso 1 1 calc R . .
C30 C 0.61912(18) -0.2451(3) 0.31510(14) 0.0275(7) Uani 1 1 d . . .
H30 H 0.6512 -0.3215 0.3253 0.033 Uiso 1 1 calc R . .
C31 C 0.59226(18) -0.1844(3) 0.35807(13) 0.0254(6) Uani 1 1 d . . .
H31 H 0.6059 -0.2191 0.3975 0.031 Uiso 1 1 calc R . .
C32 C 0.54559(17) -0.0734(3) 0.34340(12) 0.0214(6) Uani 1 1 d . . .
H32 H 0.5271 -0.0323 0.3729 0.026 Uiso 1 1 calc R . .
C33 C 0.49838(16) 0.2464(3) 0.31631(11) 0.0162(5) Uani 1 1 d . . .
C34 C 0.56958(17) 0.2375(3) 0.36566(12) 0.0216(6) Uani 1 1 d . . .
H34 H 0.6002 0.1594 0.3733 0.026 Uiso 1 1 calc R . .
C35 C 0.59573(19) 0.3428(3) 0.40359(13) 0.0287(7) Uani 1 1 d . . .
H35 H 0.6440 0.3359 0.4374 0.034 Uiso 1 1 calc R . .
C36 C 0.5524(2) 0.4577(3) 0.39286(13) 0.0307(7) Uani 1 1 d . . .
H36 H 0.5706 0.5288 0.4194 0.037 Uiso 1 1 calc R . .
C37 C 0.48274(19) 0.4689(3) 0.34335(13) 0.0279(7) Uani 1 1 d . . .
H37 H 0.4530 0.5479 0.3355 0.034 Uiso 1 1 calc R . .
C38 C 0.45641(18) 0.3639(3) 0.30513(12) 0.0217(6) Uani 1 1 d . . .
H38 H 0.4090 0.3722 0.2708 0.026 Uiso 1 1 calc R . .
C39 C 0.37176(16) 0.0532(3) 0.28844(11) 0.0174(6) Uani 1 1 d . . .
C40 C 0.32905(17) 0.1289(3) 0.31717(12) 0.0238(6) Uani 1 1 d . . .
H40 H 0.3450 0.2162 0.3268 0.029 Uiso 1 1 calc R . .
C41 C 0.26288(18) 0.0782(3) 0.33212(13) 0.0296(7) Uani 1 1 d . . .
H41 H 0.2341 0.1310 0.3518 0.036 Uiso 1 1 calc R . .
C42 C 0.23917(18) -0.0482(3) 0.31841(12) 0.0300(7) Uani 1 1 d . . .
H42 H 0.1935 -0.0820 0.3279 0.036 Uiso 1 1 calc R . .
C43 C 0.28183(19) -0.1255(3) 0.29088(12) 0.0292(7) Uani 1 1 d . . .
H43 H 0.2662 -0.2131 0.2821 0.035 Uiso 1 1 calc R . .
C44 C 0.34776(18) -0.0753(3) 0.27595(12) 0.0237(6) Uani 1 1 d . . .
H44 H 0.3769 -0.1292 0.2570 0.028 Uiso 1 1 calc R . .
C45 C 0.50319(19) -0.0717(3) 0.49638(13) 0.0269(7) Uani 1 1 d . . .
H45A H 0.5193 -0.1127 0.5366 0.032 Uiso 1 1 calc R . .
H45B H 0.5471 -0.0894 0.4785 0.032 Uiso 1 1 calc R . .
C46 C 0.4234(2) -0.1331(3) 0.45678(15) 0.0352(8) Uani 1 1 d . . .
H46A H 0.3811 -0.1235 0.4769 0.042 Uiso 1 1 calc R . .
H46B H 0.4041 -0.0855 0.4182 0.042 Uiso 1 1 calc R . .
C47 C 0.4315(2) -0.2744(3) 0.44377(16) 0.0414(9) Uani 1 1 d . . .
H47A H 0.4699 -0.2843 0.4209 0.062 Uiso 1 1 calc R . .
H47B H 0.3777 -0.3087 0.4202 0.062 Uiso 1 1 calc R . .
H47C H 0.4520 -0.3220 0.4818 0.062 Uiso 1 1 calc R . .
C7A C 0.2146(3) -0.0949(4) 0.10077(18) 0.0334(9) Uiso 0.81 1 d P . .
C7B C 0.2510(10) -0.1376(16) 0.0824(7) 0.028(3) Uiso 0.19 1 d P . .

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 0.01287(5) 0.01270(5) 0.01363(5) -0.00069(4) 0.00420(3) -0.00062(4)
P1 0.0151(3) 0.0146(3) 0.0131(3) -0.0016(3) 0.0049(3) -0.0020(3)
C1 0.0165(14) 0.0181(13) 0.0126(12) -0.0011(10) 0.0023(10) 0.0003(11)
P2 0.0157(3) 0.0143(3) 0.0146(3) 0.0001(3) 0.0061(3) 0.0002(3)
C2 0.0199(14) 0.0208(15) 0.0184(13) 0.0026(11) 0.0056(11) 0.0016(11)
C3 0.0228(16) 0.0294(16) 0.0222(14) 0.0035(12) 0.0063(12) 0.0000(13)
C4 0.052(2) 0.037(2) 0.0294(17) 0.0128(15) 0.0128(16) 0.0024(17)
C5 0.0152(14) 0.0251(15) 0.0228(14) 0.0060(12) 0.0003(11) -0.0040(12)
C6 0.049(2) 0.0193(15) 0.0297(16) 0.0010(13) -0.0050(15) -0.0152(15)
C8 0.065(3) 0.102(4) 0.070(3) 0.028(3) -0.001(3) -0.041(3)
C9 0.0134(13) 0.0167(13) 0.0151(12) -0.0011(10) -0.0002(10) -0.0022(11)
C10 0.0220(15) 0.0193(14) 0.0248(14) 0.0000(12) 0.0074(12) -0.0023(12)
C11 0.0237(16) 0.0223(15) 0.0350(17) -0.0053(13) 0.0080(13) -0.0009(12)
C12 0.0326(18) 0.0156(15) 0.0339(16) 0.0060(13) 0.0014(14) 0.0005(13)
C13 0.0372(19) 0.0255(16) 0.0242(15) 0.0062(13) 0.0084(14) -0.0011(14)
C14 0.0235(16) 0.0237(15) 0.0189(13) 0.0008(11) 0.0061(12) 0.0011(12)
C15 0.0158(13) 0.0181(14) 0.0129(12) 0.0009(10) 0.0034(10) 0.0001(11)
C16 0.0188(14) 0.0189(14) 0.0159(13) -0.0006(11) 0.0044(11) -0.0016(11)
C17 0.0164(14) 0.0257(15) 0.0187(12) 0.0024(12) 0.0067(11) -0.0022(12)
C18 0.0186(14) 0.0284(16) 0.0141(12) 0.0004(11) 0.0035(11) 0.0081(12)
C19 0.0204(15) 0.0216(14) 0.0166(13) -0.0034(11) 0.0008(11) 0.0042(12)
C20 0.0148(13) 0.0204(14) 0.0139(12) -0.0004(10) 0.0029(10) -0.0001(11)
C21 0.0136(13) 0.0218(14) 0.0136(12) -0.0012(10) 0.0058(10) -0.0023(11)
C23 0.0181(14) 0.0231(14) 0.0217(13) 0.0041(12) 0.0071(11) 0.0022(12)
C24 0.0199(15) 0.0309(17) 0.0160(13) -0.0027(11) 0.0021(11) -0.0028(12)
C25 0.0286(17) 0.0207(15) 0.0217(14) -0.0073(12) 0.0038(12) -0.0036(13)
C26 0.0219(15) 0.0187(14) 0.0183(13) -0.0025(11) 0.0037(11) -0.0012(12)
C27 0.0134(13) 0.0143(13) 0.0201(13) -0.0001(10) 0.0050(10) -0.0009(10)
C28 0.0182(14) 0.0190(14) 0.0198(13) -0.0007(11) 0.0070(11) -0.0008(11)
C29 0.0215(15) 0.0234(16) 0.0311(15) -0.0073(12) 0.0093(12) 0.0019(12)
C30 0.0239(16) 0.0174(15) 0.0356(17) -0.0034(13) 0.0018(13) 0.0056(12)
C31 0.0255(16) 0.0221(15) 0.0250(14) 0.0052(12) 0.0029(12) 0.0037(13)
C32 0.0227(15) 0.0217(15) 0.0210(13) 0.0000(11) 0.0088(12) 0.0008(12)
C33 0.0179(14) 0.0172(14) 0.0154(12) -0.0016(10) 0.0078(11) -0.0011(11)
C34 0.0194(15) 0.0214(15) 0.0241(14) -0.0024(12) 0.0067(12) 0.0001(12)
C35 0.0234(16) 0.0352(18) 0.0229(14) -0.0059(13) 0.0009(12) -0.0024(13)
C36 0.0395(19) 0.0230(16) 0.0291(16) -0.0112(13) 0.0103(14) -0.0057(14)
C37 0.0360(18) 0.0178(14) 0.0313(16) -0.0033(13) 0.0125(14) 0.0030(13)
C38 0.0236(16) 0.0200(14) 0.0204(14) -0.0015(11) 0.0055(12) 0.0001(12)
C39 0.0152(14) 0.0213(14) 0.0151(12) 0.0015(11) 0.0039(10) -0.0004(11)
C40 0.0222(16) 0.0263(15) 0.0236(14) 0.0025(12) 0.0085(12) 0.0026(13)
C41 0.0227(16) 0.044(2) 0.0266(15) 0.0049(14) 0.0143(13) 0.0016(14)
C42 0.0185(15) 0.051(2) 0.0202(14) 0.0067(14) 0.0058(12) -0.0108(15)
C43 0.0304(18) 0.0335(17) 0.0208(14) 0.0012(13) 0.0040(13) -0.0161(14)
C44 0.0277(16) 0.0257(15) 0.0196(13) -0.0001(12) 0.0101(12) -0.0058(13)
C45 0.0262(16) 0.0359(18) 0.0187(13) 0.0002(12) 0.0072(12) 0.0029(14)
C46 0.0306(19) 0.0401(19) 0.0338(17) -0.0059(15) 0.0087(15) -0.0043(15)
C47 0.038(2) 0.040(2) 0.047(2) -0.0110(17) 0.0154(17) -0.0082(17)

_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 C5 2.095(3) . ?
Pt1 C1 2.127(2) . ?
Pt1 P1 2.2999(7) . ?
Pt1 P2 2.3037(6) . ?
P1 C15 1.835(3) . ?
P1 C21 1.839(3) . ?
P1 C9 1.840(3) . ?
C1 C2 1.535(4) . ?
P2 C27 1.824(3) . ?
P2 C33 1.830(3) . ?
P2 C39 1.842(3) . ?
C2 C3 1.499(4) . ?
C3 C4 1.304(4) . ?
C5 C6 1.533(4) . ?
C6 C7B 1.429(17) . ?
C6 C7A 1.579(5) . ?
C8 C7B 1.242(17) . ?
C8 C7A 1.247(6) . ?
C9 C14 1.389(4) . ?
C9 C10 1.398(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.374(4) . ?
C13 C14 1.393(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.399(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.390(4) . ?
C21 C26 1.387(4) . ?
C21 C22 1.398(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.389(4) . ?
C27 C28 1.394(4) . ?
C27 C32 1.396(4) . ?
C28 C29 1.391(4) . ?
C29 C30 1.382(4) . ?
C30 C31 1.386(4) . ?
C31 C32 1.381(4) . ?
C33 C34 1.394(4) . ?
C33 C38 1.396(4) . ?
C34 C35 1.389(4) . ?
C35 C36 1.383(4) . ?
C36 C37 1.382(4) . ?
C37 C38 1.390(4) . ?
C39 C40 1.387(4) . ?
C39 C44 1.396(4) . ?
C40 C41 1.396(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.378(5) . ?
C43 C44 1.390(4) . ?
C45 C45 1.501(6) 3_656 ?
C45 C46 1.529(4) . ?
C46 C47 1.511(5) . ?

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
C5 Pt1 C1 83.07(10) . . ?
C5 Pt1 P1 168.06(8) . . ?
C1 Pt1 P1 85.41(8) . . ?
C5 Pt1 P2 91.94(8) . . ?
C1 Pt1 P2 174.83(7) . . ?
P1 Pt1 P2 99.65(2) . . ?
C15 P1 C21 99.10(12) . . ?
C15 P1 C9 106.08(12) . . ?
C21 P1 C9 104.14(12) . . ?
C15 P1 Pt1 111.97(9) . . ?
C21 P1 Pt1 124.36(8) . . ?
C9 P1 Pt1 109.50(9) . . ?
C2 C1 Pt1 114.92(17) . . ?
C27 P2 C33 106.74(12) . . ?
C27 P2 C39 98.25(12) . . ?
C33 P2 C39 103.02(12) . . ?
C27 P2 Pt1 116.25(9) . . ?
C33 P2 Pt1 113.36(9) . . ?
C39 P2 Pt1 117.32(8) . . ?
C3 C2 C1 113.2(2) . . ?
C4 C3 C2 126.3(3) . . ?
C6 C5 Pt1 112.3(2) . . ?
C7B C6 C5 138.9(7) . . ?
C7B C6 C7A 37.3(7) . . ?
C5 C6 C7A 106.5(3) . . ?
C7B C8 C7A 46.0(8) . . ?
C14 C9 C10 118.6(2) . . ?
C14 C9 P1 124.9(2) . . ?
C10 C9 P1 116.4(2) . . ?
C11 C10 C9 120.7(3) . . ?
C10 C11 C12 120.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C12 C13 C14 120.1(3) . . ?
C9 C14 C13 120.6(3) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 P1 121.2(2) . . ?
C20 C15 P1 119.8(2) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C17 C16 120.4(3) . . ?
C19 C18 C17 120.0(2) . . ?
C18 C19 C20 119.9(3) . . ?
C19 C20 C15 120.5(2) . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 P1 123.7(2) . . ?
C22 C21 P1 117.5(2) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 119.6(3) . . ?
C24 C25 C26 120.7(3) . . ?
C21 C26 C25 120.4(3) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 P2 119.5(2) . . ?
C32 C27 P2 121.5(2) . . ?
C29 C28 C27 120.7(3) . . ?
C30 C29 C28 119.6(3) . . ?
C29 C30 C31 120.4(3) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C32 C27 120.7(3) . . ?
C34 C33 C38 118.6(2) . . ?
C34 C33 P2 125.1(2) . . ?
C38 C33 P2 116.3(2) . . ?
C35 C34 C33 119.9(3) . . ?
C36 C35 C34 120.9(3) . . ?
C37 C36 C35 119.8(3) . . ?
C36 C37 C38 119.5(3) . . ?
C37 C38 C33 121.2(3) . . ?
C40 C39 C44 118.3(3) . . ?
C40 C39 P2 123.2(2) . . ?
C44 C39 P2 118.4(2) . . ?
C39 C40 C41 120.7(3) . . ?
C42 C41 C40 120.2(3) . . ?
C43 C42 C41 119.9(3) . . ?
C42 C43 C44 120.0(3) . . ?
C43 C44 C39 120.9(3) . . ?
C45 C45 C46 113.3(3) 3_656 . ?
C47 C46 C45 113.7(3) . . ?
C8 C7A C6 124.6(4) . . ?
C8 C7B C6 139.6(14) . . ?

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
C5 Pt1 P1 C15 -47.6(4) . . . . ?
C1 Pt1 P1 C15 -62.66(11) . . . . ?
P2 Pt1 P1 C15 118.41(9) . . . . ?
C5 Pt1 P1 C21 -166.4(4) . . . . ?
C1 Pt1 P1 C21 178.49(13) . . . . ?
P2 Pt1 P1 C21 -0.44(11) . . . . ?
C5 Pt1 P1 C9 69.8(4) . . . . ?
C1 Pt1 P1 C9 54.71(11) . . . . ?
P2 Pt1 P1 C9 -124.22(9) . . . . ?
C5 Pt1 C1 C2 76.2(2) . . . . ?
P1 Pt1 C1 C2 -106.94(19) . . . . ?
P2 Pt1 C1 C2 61.2(9) . . . . ?
C5 Pt1 P2 C27 103.77(12) . . . . ?
C1 Pt1 P2 C27 118.6(8) . . . . ?
P1 Pt1 P2 C27 -73.36(10) . . . . ?
C5 Pt1 P2 C33 -131.98(12) . . . . ?
C1 Pt1 P2 C33 -117.1(8) . . . . ?
P1 Pt1 P2 C33 50.89(10) . . . . ?
C5 Pt1 P2 C39 -12.01(13) . . . . ?
C1 Pt1 P2 C39 2.8(8) . . . . ?
P1 Pt1 P2 C39 170.86(10) . . . . ?
Pt1 C1 C2 C3 -174.58(19) . . . . ?
C1 C2 C3 C4 -133.9(3) . . . . ?
C1 Pt1 C5 C6 89.5(2) . . . . ?
P1 Pt1 C5 C6 74.4(5) . . . . ?
P2 Pt1 C5 C6 -91.80(19) . . . . ?
Pt1 C5 C6 C7B -152.5(10) . . . . ?
Pt1 C5 C6 C7A -175.2(2) . . . . ?
C15 P1 C9 C14 -0.5(3) . . . . ?
C21 P1 C9 C14 103.6(2) . . . . ?
Pt1 P1 C9 C14 -121.5(2) . . . . ?
C15 P1 C9 C10 174.6(2) . . . . ?
C21 P1 C9 C10 -81.4(2) . . . . ?
Pt1 P1 C9 C10 53.6(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
P1 C9 C10 C11 -175.2(2) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C10 C9 C14 C13 0.0(4) . . . . ?
P1 C9 C14 C13 175.0(2) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C21 P1 C15 C16 -50.4(2) . . . . ?
C9 P1 C15 C16 57.3(2) . . . . ?
Pt1 P1 C15 C16 176.72(18) . . . . ?
C21 P1 C15 C20 126.0(2) . . . . ?
C9 P1 C15 C20 -126.3(2) . . . . ?
Pt1 P1 C15 C20 -6.9(2) . . . . ?
C20 C15 C16 C17 2.4(4) . . . . ?
P1 C15 C16 C17 178.8(2) . . . . ?
C15 C16 C17 C18 -2.7(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C15 -1.0(4) . . . . ?
C16 C15 C20 C19 -0.6(4) . . . . ?
P1 C15 C20 C19 -177.0(2) . . . . ?
C15 P1 C21 C26 127.8(2) . . . . ?
C9 P1 C21 C26 18.5(3) . . . . ?
Pt1 P1 C21 C26 -107.6(2) . . . . ?
C15 P1 C21 C22 -52.9(2) . . . . ?
C9 P1 C21 C22 -162.2(2) . . . . ?
Pt1 P1 C21 C22 71.7(2) . . . . ?
C26 C21 C22 C23 1.3(4) . . . . ?
P1 C21 C22 C23 -178.1(2) . . . . ?
C21 C22 C23 C24 -0.9(4) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 1.2(4) . . . . ?
C22 C21 C26 C25 -0.4(4) . . . . ?
P1 C21 C26 C25 178.8(2) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C33 P2 C27 C28 -130.1(2) . . . . ?
C39 P2 C27 C28 123.6(2) . . . . ?
Pt1 P2 C27 C28 -2.5(2) . . . . ?
C33 P2 C27 C32 56.8(2) . . . . ?
C39 P2 C27 C32 -49.5(2) . . . . ?
Pt1 P2 C27 C32 -175.60(19) . . . . ?
C32 C27 C28 C29 -0.4(4) . . . . ?
P2 C27 C28 C29 -173.7(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 -0.3(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
P2 C27 C32 C31 173.7(2) . . . . ?
C27 P2 C33 C34 -2.2(3) . . . . ?
C39 P2 C33 C34 100.7(2) . . . . ?
Pt1 P2 C33 C34 -131.5(2) . . . . ?
C27 P2 C33 C38 176.5(2) . . . . ?
C39 P2 C33 C38 -80.6(2) . . . . ?
Pt1 P2 C33 C38 47.2(2) . . . . ?
C38 C33 C34 C35 2.2(4) . . . . ?
P2 C33 C34 C35 -179.1(2) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C37 -0.8(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C36 C37 C38 C33 1.0(4) . . . . ?
C34 C33 C38 C37 -2.4(4) . . . . ?
P2 C33 C38 C37 178.8(2) . . . . ?
C27 P2 C39 C40 138.6(2) . . . . ?
C33 P2 C39 C40 29.2(3) . . . . ?
Pt1 P2 C39 C40 -96.1(2) . . . . ?
C27 P2 C39 C44 -44.3(2) . . . . ?
C33 P2 C39 C44 -153.7(2) . . . . ?
Pt1 P2 C39 C44 81.0(2) . . . . ?
C44 C39 C40 C41 -1.2(4) . . . . ?
P2 C39 C40 C41 176.0(2) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
C40 C41 C42 C43 1.2(4) . . . . ?
C41 C42 C43 C44 -1.2(4) . . . . ?
C42 C43 C44 C39 0.0(4) . . . . ?
C40 C39 C44 C43 1.2(4) . . . . ?
P2 C39 C44 C43 -176.1(2) . . . . ?
C45 C45 C46 C47 173.9(3) 3_656 . . . ?
C7B C8 C7A C6 26.0(11) . . . . ?
C7B C6 C7A C8 -26.9(11) . . . . ?
C5 C6 C7A C8 128.3(5) . . . . ?
C7A C8 C7B C6 -37.9(15) . . . . ?
C5 C6 C7B C8 -3(3) . . . . ?
C7A C6 C7B C8 35.2(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.96
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.103

#========================================================END

data_metallacycloheptene_complex2
_database_code_depnum_ccdc_archive 'CCDC 270702'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
cis-bis triphenylphosphine platina cycloheptene
;
_chemical_name_common            none
_chemical_melting_point          167-169%C
_chemical_formula_moiety         'C42 H40 P2 Pt'
_chemical_formula_sum            'C42 H40 P2 Pt'
_chemical_formula_weight         801.77

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'
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

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

_cell_length_a                   10.14050(10)
_cell_length_b                   10.3988(2)
_cell_length_c                   17.2796(3)
_cell_angle_alpha                94.0010(10)
_cell_angle_beta                 106.2610(10)
_cell_angle_gamma                103.1610(10)
_cell_volume                     1685.81(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    53277
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      27.88

_exptl_crystal_description       'clear rectangular blocks'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_type   sadabs
_exptl_absorpt_correction_T_min  0.6738
_exptl_absorpt_correction_T_max  0.8472
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
Data collected at 113K
;

_diffrn_ambient_temperature      173(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  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_diffrn_reflns_number            53000
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         27.90
_reflns_number_total             8024
_reflns_number_gt                6943
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius, 2000)'
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED, a graphical interface to SHELX (1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0199P)^2^+3.6168P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8024
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0576
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.002
_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 0.052479(15) -0.361616(13) 0.232315(8) 0.01186(5) Uani 1 1 d . . .
P1 P 0.22580(9) -0.19815(9) 0.32900(6) 0.01311(19) Uani 1 1 d . . .
C1 C 0.1118(4) -0.4919(3) 0.3184(2) 0.0152(7) Uani 1 1 d . . .
H1A H 0.1967 -0.5159 0.3106 0.018 Uiso 1 1 calc R . .
H1B H 0.1421 -0.4398 0.3734 0.018 Uiso 1 1 calc R . .
P2 P 0.00036(9) -0.23010(9) 0.13302(5) 0.01303(19) Uani 1 1 d . . .
C2 C 0.0051(4) -0.6212(4) 0.3189(2) 0.0198(8) Uani 1 1 d . . .
H2A H -0.0132 -0.6821 0.2682 0.024 Uiso 1 1 calc R . .
H2B H 0.0477 -0.6648 0.3653 0.024 Uiso 1 1 calc R . .
C3 C -0.1347(4) -0.6022(4) 0.3254(3) 0.0243(9) Uani 1 1 d . . .
H3 H -0.1517 -0.6110 0.3763 0.029 Uiso 1 1 calc R . .
C4 C -0.2363(4) -0.5743(4) 0.2668(3) 0.0249(9) Uani 1 1 d . . .
H4 H -0.3175 -0.5642 0.2813 0.030 Uiso 1 1 calc R . .
C5 C -0.2402(4) -0.5567(4) 0.1809(3) 0.0241(9) Uani 1 1 d . . .
H5A H -0.2835 -0.4818 0.1669 0.029 Uiso 1 1 calc R . .
H5B H -0.3057 -0.6381 0.1452 0.029 Uiso 1 1 calc R . .
C6 C -0.1023(4) -0.5302(3) 0.1587(2) 0.0174(8) Uani 1 1 d . . .
H6A H -0.1227 -0.5161 0.1009 0.021 Uiso 1 1 calc R . .
H6B H -0.0638 -0.6096 0.1647 0.021 Uiso 1 1 calc R . .
C7 C 0.3862(4) -0.2583(3) 0.3639(2) 0.0170(8) Uani 1 1 d . . .
C8 C 0.4445(4) -0.2943(4) 0.3040(2) 0.0218(8) Uani 1 1 d . . .
H8 H 0.4034 -0.2830 0.2491 0.026 Uiso 1 1 calc R . .
C9 C 0.5618(4) -0.3463(4) 0.3241(3) 0.0256(9) Uani 1 1 d . . .
H9 H 0.6038 -0.3668 0.2836 0.031 Uiso 1 1 calc R . .
C10 C 0.6177(4) -0.3682(4) 0.4031(3) 0.0307(10) Uani 1 1 d . . .
H10 H 0.6957 -0.4074 0.4163 0.037 Uiso 1 1 calc R . .
C11 C 0.5609(4) -0.3337(4) 0.4630(3) 0.0295(10) Uani 1 1 d . . .
H11 H 0.6002 -0.3486 0.5173 0.035 Uiso 1 1 calc R . .
C12 C 0.4456(4) -0.2767(4) 0.4436(2) 0.0222(8) Uani 1 1 d . . .
H12 H 0.4080 -0.2507 0.4850 0.027 Uiso 1 1 calc R . .
C13 C 0.1745(4) -0.1625(3) 0.4199(2) 0.0150(7) Uani 1 1 d . . .
C14 C 0.2586(4) -0.0568(4) 0.4812(2) 0.0192(8) Uani 1 1 d . . .
H14 H 0.3462 -0.0058 0.4770 0.023 Uiso 1 1 calc R . .
C15 C 0.2156(4) -0.0261(4) 0.5478(2) 0.0211(8) Uani 1 1 d . . .
H15 H 0.2734 0.0458 0.5891 0.025 Uiso 1 1 calc R . .
C16 C 0.0888(4) -0.0999(4) 0.5544(2) 0.0260(9) Uani 1 1 d . . .
H16 H 0.0593 -0.0787 0.6002 0.031 Uiso 1 1 calc R . .
C17 C 0.0043(4) -0.2047(4) 0.4945(2) 0.0234(9) Uani 1 1 d . . .
H17 H -0.0825 -0.2559 0.4995 0.028 Uiso 1 1 calc R . .
C18 C 0.0460(4) -0.2352(4) 0.4272(2) 0.0179(8) Uani 1 1 d . . .
H18 H -0.0132 -0.3063 0.3858 0.022 Uiso 1 1 calc R . .
C19 C 0.2997(4) -0.0259(3) 0.3143(2) 0.0138(7) Uani 1 1 d . . .
C20 C 0.2152(4) 0.0640(3) 0.3088(2) 0.0178(8) Uani 1 1 d . . .
H20 H 0.1201 0.0338 0.3099 0.021 Uiso 1 1 calc R . .
C21 C 0.2674(4) 0.1960(4) 0.3017(2) 0.0237(9) Uani 1 1 d . . .
H21 H 0.2077 0.2553 0.2971 0.028 Uiso 1 1 calc R . .
C22 C 0.4065(4) 0.2420(4) 0.3012(2) 0.0245(9) Uani 1 1 d . . .
H22 H 0.4429 0.3332 0.2973 0.029 Uiso 1 1 calc R . .
C23 C 0.4917(4) 0.1552(4) 0.3063(3) 0.0253(9) Uani 1 1 d . . .
H23 H 0.5870 0.1864 0.3057 0.030 Uiso 1 1 calc R . .
C24 C 0.4384(4) 0.0209(4) 0.3125(2) 0.0193(8) Uani 1 1 d . . .
H24 H 0.4975 -0.0386 0.3154 0.023 Uiso 1 1 calc R . .
C25 C -0.0784(4) -0.0963(3) 0.1558(2) 0.0149(7) Uani 1 1 d . . .
C26 C -0.1413(4) -0.1076(4) 0.2181(2) 0.0184(8) Uani 1 1 d . . .
H26 H -0.1316 -0.1762 0.2511 0.022 Uiso 1 1 calc R . .
C27 C -0.2177(4) -0.0183(4) 0.2314(2) 0.0212(8) Uani 1 1 d . . .
H27 H -0.2616 -0.0272 0.2733 0.025 Uiso 1 1 calc R . .
C28 C -0.2315(4) 0.0844(4) 0.1846(2) 0.0261(9) Uani 1 1 d . . .
H28 H -0.2830 0.1460 0.1947 0.031 Uiso 1 1 calc R . .
C29 C -0.1691(4) 0.0949(4) 0.1232(2) 0.0219(8) Uani 1 1 d . . .
H29 H -0.1768 0.1650 0.0912 0.026 Uiso 1 1 calc R . .
C30 C -0.0949(4) 0.0042(4) 0.1075(2) 0.0200(8) Uani 1 1 d . . .
H30 H -0.0553 0.0108 0.0638 0.024 Uiso 1 1 calc R . .
C31 C 0.1624(4) -0.1621(4) 0.1065(2) 0.0163(8) Uani 1 1 d . . .
C32 C 0.2311(4) -0.2563(4) 0.0879(2) 0.0223(8) Uani 1 1 d . . .
H32 H 0.1893 -0.3482 0.0868 0.027 Uiso 1 1 calc R . .
C33 C 0.3593(4) -0.2189(5) 0.0709(2) 0.0282(10) Uani 1 1 d . . .
H33 H 0.4037 -0.2846 0.0572 0.034 Uiso 1 1 calc R . .
C34 C 0.4215(4) -0.0847(5) 0.0741(2) 0.0315(10) Uani 1 1 d . . .
H34 H 0.5097 -0.0579 0.0632 0.038 Uiso 1 1 calc R . .
C35 C 0.3564(4) 0.0095(4) 0.0931(2) 0.0299(10) Uani 1 1 d . . .
H35 H 0.4000 0.1013 0.0950 0.036 Uiso 1 1 calc R . .
C36 C 0.2263(4) -0.0272(4) 0.1097(2) 0.0207(8) Uani 1 1 d . . .
H36 H 0.1822 0.0390 0.1230 0.025 Uiso 1 1 calc R . .
C37 C -0.1329(4) -0.3036(3) 0.0338(2) 0.0148(7) Uani 1 1 d . . .
C38 C -0.2768(4) -0.3294(4) 0.0291(2) 0.0206(8) Uani 1 1 d . . .
H38 H -0.3025 -0.3091 0.0764 0.025 Uiso 1 1 calc R . .
C39 C -0.3820(4) -0.3838(4) -0.0434(2) 0.0225(8) Uani 1 1 d . . .
H39 H -0.4791 -0.4008 -0.0454 0.027 Uiso 1 1 calc R . .
C40 C -0.3471(4) -0.4137(4) -0.1132(2) 0.0242(9) Uani 1 1 d . . .
H40 H -0.4197 -0.4514 -0.1630 0.029 Uiso 1 1 calc R . .
C41 C -0.2052(4) -0.3883(4) -0.1099(2) 0.0259(9) Uani 1 1 d . . .
H41 H -0.1804 -0.4070 -0.1578 0.031 Uiso 1 1 calc R . .
C42 C -0.0992(4) -0.3356(4) -0.0369(2) 0.0206(8) Uani 1 1 d . . .
H42 H -0.0023 -0.3210 -0.0349 0.025 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
Pt1 0.01100(7) 0.00963(7) 0.01359(7) 0.00122(5) 0.00353(5) 0.00038(5)
P1 0.0118(4) 0.0112(4) 0.0142(5) 0.0011(3) 0.0032(4) 0.0001(4)
C1 0.0165(18) 0.0125(17) 0.0152(18) 0.0013(14) 0.0007(15) 0.0064(14)
P2 0.0119(4) 0.0124(4) 0.0136(5) 0.0022(4) 0.0034(4) 0.0011(4)
C2 0.021(2) 0.0144(18) 0.023(2) 0.0058(15) 0.0059(17) 0.0037(15)
C3 0.026(2) 0.0159(19) 0.033(2) 0.0037(17) 0.0170(19) -0.0010(16)
C4 0.019(2) 0.0143(18) 0.043(3) 0.0022(17) 0.0157(19) 0.0016(16)
C5 0.0114(18) 0.0153(19) 0.039(2) 0.0028(17) 0.0002(17) -0.0005(15)
C6 0.0189(19) 0.0091(16) 0.022(2) 0.0007(14) 0.0058(16) -0.0003(14)
C7 0.0136(18) 0.0095(16) 0.023(2) 0.0003(14) 0.0012(15) -0.0005(14)
C8 0.019(2) 0.0203(19) 0.025(2) -0.0001(16) 0.0049(17) 0.0059(16)
C9 0.019(2) 0.0184(19) 0.035(2) -0.0067(17) 0.0060(18) 0.0040(16)
C10 0.015(2) 0.023(2) 0.044(3) -0.0065(19) -0.0044(19) 0.0063(17)
C11 0.027(2) 0.023(2) 0.028(2) 0.0020(18) -0.0060(19) 0.0072(18)
C12 0.020(2) 0.0161(19) 0.025(2) 0.0009(16) 0.0010(17) 0.0018(16)
C13 0.0129(17) 0.0154(17) 0.0159(18) 0.0022(14) 0.0048(15) 0.0017(14)
C14 0.0165(19) 0.0183(18) 0.0186(19) 0.0027(15) 0.0042(16) -0.0024(15)
C15 0.023(2) 0.022(2) 0.0138(19) -0.0021(15) 0.0009(16) 0.0043(16)
C16 0.026(2) 0.039(2) 0.014(2) 0.0040(17) 0.0070(17) 0.0087(19)
C17 0.019(2) 0.026(2) 0.023(2) 0.0031(17) 0.0088(17) -0.0004(17)
C18 0.0177(19) 0.0174(18) 0.0138(18) 0.0015(15) 0.0003(15) 0.0008(15)
C19 0.0146(18) 0.0113(16) 0.0128(18) -0.0002(13) 0.0041(14) -0.0013(14)
C20 0.0136(18) 0.0160(18) 0.021(2) 0.0004(15) 0.0043(15) 0.0002(15)
C21 0.028(2) 0.0182(19) 0.027(2) 0.0048(16) 0.0075(18) 0.0097(17)
C22 0.025(2) 0.0166(19) 0.027(2) 0.0039(16) 0.0077(18) -0.0039(17)
C23 0.0156(19) 0.024(2) 0.035(2) 0.0071(18) 0.0115(18) -0.0021(16)
C24 0.0157(19) 0.0159(18) 0.028(2) 0.0047(16) 0.0065(16) 0.0064(15)
C25 0.0137(18) 0.0130(17) 0.0147(18) -0.0007(14) 0.0014(15) 0.0016(14)
C26 0.0162(19) 0.0204(19) 0.0144(19) 0.0005(15) 0.0011(15) 0.0015(15)
C27 0.020(2) 0.0214(19) 0.022(2) -0.0030(16) 0.0063(17) 0.0071(16)
C28 0.026(2) 0.022(2) 0.023(2) -0.0064(17) -0.0031(18) 0.0070(17)
C29 0.023(2) 0.0132(18) 0.023(2) -0.0017(15) -0.0009(17) 0.0014(16)
C30 0.020(2) 0.0174(18) 0.018(2) 0.0006(15) 0.0037(16) 0.0009(16)
C31 0.0137(18) 0.0190(18) 0.0141(18) 0.0047(15) 0.0035(15) 0.0004(15)
C32 0.018(2) 0.027(2) 0.022(2) 0.0074(17) 0.0066(17) 0.0046(16)
C33 0.017(2) 0.048(3) 0.024(2) 0.0119(19) 0.0101(17) 0.0106(19)
C34 0.016(2) 0.052(3) 0.022(2) 0.013(2) 0.0058(17) -0.003(2)
C35 0.024(2) 0.032(2) 0.021(2) 0.0068(18) 0.0022(18) -0.0111(19)
C36 0.023(2) 0.0206(19) 0.0146(19) 0.0054(15) 0.0043(16) -0.0003(16)
C37 0.0159(18) 0.0115(16) 0.0151(18) 0.0038(14) 0.0027(15) 0.0015(14)
C38 0.021(2) 0.022(2) 0.020(2) 0.0044(16) 0.0083(17) 0.0050(16)
C39 0.0139(19) 0.024(2) 0.025(2) 0.0039(17) 0.0003(16) 0.0042(16)
C40 0.024(2) 0.026(2) 0.016(2) 0.0000(16) -0.0016(17) 0.0028(17)
C41 0.028(2) 0.033(2) 0.014(2) -0.0007(17) 0.0062(17) 0.0035(18)
C42 0.020(2) 0.0204(19) 0.019(2) 0.0016(15) 0.0058(16) 0.0019(16)

_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 C6 2.115(3) . ?
Pt1 C1 2.136(3) . ?
Pt1 P2 2.2896(9) . ?
Pt1 P1 2.3170(9) . ?
P1 C13 1.828(4) . ?
P1 C7 1.835(4) . ?
P1 C19 1.842(3) . ?
C1 C2 1.525(5) . ?
P2 C25 1.825(4) . ?
P2 C31 1.830(4) . ?
P2 C37 1.844(4) . ?
C2 C3 1.508(5) . ?
C3 C4 1.328(6) . ?
C4 C5 1.498(6) . ?
C5 C6 1.523(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.397(5) . ?
C8 C9 1.384(5) . ?
C9 C10 1.380(6) . ?
C10 C11 1.382(6) . ?
C11 C12 1.397(6) . ?
C13 C18 1.393(5) . ?
C13 C14 1.400(5) . ?
C14 C15 1.382(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.384(6) . ?
C17 C18 1.384(5) . ?
C19 C24 1.390(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.382(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.377(6) . ?
C23 C24 1.400(5) . ?
C25 C30 1.393(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.393(6) . ?
C28 C29 1.378(6) . ?
C29 C30 1.389(5) . ?
C31 C32 1.393(5) . ?
C31 C36 1.395(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.385(6) . ?
C34 C35 1.369(6) . ?
C35 C36 1.402(5) . ?
C37 C42 1.395(5) . ?
C37 C38 1.400(5) . ?
C38 C39 1.380(5) . ?
C39 C40 1.384(5) . ?
C40 C41 1.386(6) . ?
C41 C42 1.387(5) . ?

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
C6 Pt1 C1 87.17(14) . . ?
C6 Pt1 P2 91.64(10) . . ?
C1 Pt1 P2 174.62(10) . . ?
C6 Pt1 P1 170.96(10) . . ?
C1 Pt1 P1 83.99(10) . . ?
P2 Pt1 P1 97.34(3) . . ?
C13 P1 C7 105.86(17) . . ?
C13 P1 C19 99.08(16) . . ?
C7 P1 C19 102.11(16) . . ?
C13 P1 Pt1 112.70(11) . . ?
C7 P1 Pt1 108.77(11) . . ?
C19 P1 Pt1 126.30(12) . . ?
C2 C1 Pt1 119.9(2) . . ?
C25 P2 C31 110.30(16) . . ?
C25 P2 C37 97.12(16) . . ?
C31 P2 C37 103.66(16) . . ?
C25 P2 Pt1 116.56(12) . . ?
C31 P2 Pt1 108.20(12) . . ?
C37 P2 Pt1 119.96(11) . . ?
C3 C2 C1 113.9(3) . . ?
C4 C3 C2 126.3(4) . . ?
C3 C4 C5 128.8(4) . . ?
C4 C5 C6 119.4(3) . . ?
C5 C6 Pt1 112.4(2) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 124.1(3) . . ?
C8 C7 P1 116.3(3) . . ?
C9 C8 C7 120.4(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 C12 119.9(4) . . ?
C7 C12 C11 119.9(4) . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 P1 120.3(3) . . ?
C14 C13 P1 120.9(3) . . ?
C15 C14 C13 120.7(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 120.1(4) . . ?
C18 C17 C16 120.2(4) . . ?
C17 C18 C13 120.4(3) . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 P1 123.1(3) . . ?
C20 C19 P1 118.7(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 120.1(4) . . ?
C23 C22 C21 119.7(3) . . ?
C22 C23 C24 120.2(3) . . ?
C19 C24 C23 120.6(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 P2 123.1(3) . . ?
C26 C25 P2 117.1(3) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 121.3(4) . . ?
C29 C28 C27 118.8(4) . . ?
C28 C29 C30 120.8(4) . . ?
C29 C30 C25 120.2(4) . . ?
C32 C31 C36 118.8(3) . . ?
C32 C31 P2 115.0(3) . . ?
C36 C31 P2 126.1(3) . . ?
C33 C32 C31 121.6(4) . . ?
C34 C33 C32 119.1(4) . . ?
C35 C34 C33 120.3(4) . . ?
C34 C35 C36 121.1(4) . . ?
C31 C36 C35 119.2(4) . . ?
C42 C37 C38 117.9(3) . . ?
C42 C37 P2 124.0(3) . . ?
C38 C37 P2 118.0(3) . . ?
C39 C38 C37 121.0(3) . . ?
C38 C39 C40 120.5(4) . . ?
C39 C40 C41 119.5(4) . . ?
C40 C41 C42 120.2(4) . . ?
C41 C42 C37 121.0(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 Pt1 P1 C13 -58.0(7) . . . . ?
C1 Pt1 P1 C13 -70.18(16) . . . . ?
P2 Pt1 P1 C13 115.08(13) . . . . ?
C6 Pt1 P1 C7 59.0(7) . . . . ?
C1 Pt1 P1 C7 46.88(16) . . . . ?
P2 Pt1 P1 C7 -127.86(13) . . . . ?
C6 Pt1 P1 C19 -179.3(7) . . . . ?
C1 Pt1 P1 C19 168.52(17) . . . . ?
P2 Pt1 P1 C19 -6.23(15) . . . . ?
C6 Pt1 C1 C2 -23.8(3) . . . . ?
P2 Pt1 C1 C2 -101.1(10) . . . . ?
P1 Pt1 C1 C2 154.3(3) . . . . ?
C6 Pt1 P2 C25 113.88(16) . . . . ?
C1 Pt1 P2 C25 -169.0(10) . . . . ?
P1 Pt1 P2 C25 -65.04(13) . . . . ?
C6 Pt1 P2 C31 -121.19(16) . . . . ?
C1 Pt1 P2 C31 -44.1(11) . . . . ?
P1 Pt1 P2 C31 59.89(13) . . . . ?
C6 Pt1 P2 C37 -2.73(17) . . . . ?
C1 Pt1 P2 C37 74.4(11) . . . . ?
P1 Pt1 P2 C37 178.35(14) . . . . ?
Pt1 C1 C2 C3 -53.8(4) . . . . ?
C1 C2 C3 C4 74.0(5) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C4 C5 C6 -17.9(6) . . . . ?
C4 C5 C6 Pt1 -55.7(4) . . . . ?
C1 Pt1 C6 C5 85.6(3) . . . . ?
P2 Pt1 C6 C5 -99.7(3) . . . . ?
P1 Pt1 C6 C5 73.5(7) . . . . ?
C13 P1 C7 C12 2.9(3) . . . . ?
C19 P1 C7 C12 106.2(3) . . . . ?
Pt1 P1 C7 C12 -118.4(3) . . . . ?
C13 P1 C7 C8 179.1(3) . . . . ?
C19 P1 C7 C8 -77.7(3) . . . . ?
Pt1 P1 C7 C8 57.7(3) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
P1 C7 C8 C9 -177.2(3) . . . . ?
C7 C8 C9 C10 2.9(6) . . . . ?
C8 C9 C10 C11 -2.6(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C8 C7 C12 C11 -1.4(5) . . . . ?
P1 C7 C12 C11 174.6(3) . . . . ?
C10 C11 C12 C7 1.7(6) . . . . ?
C7 P1 C13 C18 -115.7(3) . . . . ?
C19 P1 C13 C18 138.9(3) . . . . ?
Pt1 P1 C13 C18 3.1(3) . . . . ?
C7 P1 C13 C14 68.1(3) . . . . ?
C19 P1 C13 C14 -37.3(3) . . . . ?
Pt1 P1 C13 C14 -173.1(3) . . . . ?
C18 C13 C14 C15 0.5(6) . . . . ?
P1 C13 C14 C15 176.7(3) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C13 1.2(6) . . . . ?
C14 C13 C18 C17 -1.1(6) . . . . ?
P1 C13 C18 C17 -177.3(3) . . . . ?
C13 P1 C19 C24 122.2(3) . . . . ?
C7 P1 C19 C24 13.7(3) . . . . ?
Pt1 P1 C19 C24 -110.8(3) . . . . ?
C13 P1 C19 C20 -54.6(3) . . . . ?
C7 P1 C19 C20 -163.1(3) . . . . ?
Pt1 P1 C19 C20 72.5(3) . . . . ?
C24 C19 C20 C21 0.0(5) . . . . ?
P1 C19 C20 C21 176.9(3) . . . . ?
C19 C20 C21 C22 -1.0(6) . . . . ?
C20 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C20 C19 C24 C23 0.8(5) . . . . ?
P1 C19 C24 C23 -175.9(3) . . . . ?
C22 C23 C24 C19 -0.7(6) . . . . ?
C31 P2 C25 C30 45.6(3) . . . . ?
C37 P2 C25 C30 -61.9(3) . . . . ?
Pt1 P2 C25 C30 169.5(3) . . . . ?
C31 P2 C25 C26 -143.2(3) . . . . ?
C37 P2 C25 C26 109.3(3) . . . . ?
Pt1 P2 C25 C26 -19.4(3) . . . . ?
C30 C25 C26 C27 -0.6(5) . . . . ?
P2 C25 C26 C27 -172.1(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C29 1.0(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C25 -2.2(6) . . . . ?
C26 C25 C30 C29 2.2(5) . . . . ?
P2 C25 C30 C29 173.2(3) . . . . ?
C25 P2 C31 C32 -179.9(3) . . . . ?
C37 P2 C31 C32 -76.9(3) . . . . ?
Pt1 P2 C31 C32 51.5(3) . . . . ?
C25 P2 C31 C36 5.4(4) . . . . ?
C37 P2 C31 C36 108.4(3) . . . . ?
Pt1 P2 C31 C36 -123.2(3) . . . . ?
C36 C31 C32 C33 -1.4(6) . . . . ?
P2 C31 C32 C33 -176.5(3) . . . . ?
C31 C32 C33 C34 1.3(6) . . . . ?
C32 C33 C34 C35 -0.7(6) . . . . ?
C33 C34 C35 C36 0.2(6) . . . . ?
C32 C31 C36 C35 0.9(5) . . . . ?
P2 C31 C36 C35 175.4(3) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C25 P2 C37 C42 131.6(3) . . . . ?
C31 P2 C37 C42 18.6(3) . . . . ?
Pt1 P2 C37 C42 -102.1(3) . . . . ?
C25 P2 C37 C38 -48.6(3) . . . . ?
C31 P2 C37 C38 -161.6(3) . . . . ?
Pt1 P2 C37 C38 77.7(3) . . . . ?
C42 C37 C38 C39 -0.4(5) . . . . ?
P2 C37 C38 C39 179.7(3) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C39 C40 C41 -0.2(6) . . . . ?
C39 C40 C41 C42 1.2(6) . . . . ?
C40 C41 C42 C37 -1.9(6) . . . . ?
C38 C37 C42 C41 1.5(5) . . . . ?
P2 C37 C42 C41 -178.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.250
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.139

#========================================================END