# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2190

data_global


_publ_section_exptl_refinement
;
Unit cell dimensions were determined from reflections
taken from three sets of 30 frames (at 0.3\% steps in \w)
typically at 10-30 seconds. A full hemisphere of
reciprocal space was scanned by 0.3\% \w steps at \f 0, 90 and 180\%
with the area detector held at 2\q = -29\% for (3),
for (2) and (4) a full sphere of reciprocal space was scanned.
The crystal-to-detector
distance was 4.974 cm. Crystal decay was monitored
by repeating the initial 50 frames at the end of data collection and
analysing the duplicate reflections. No decay was observed in any
data set.

In (5) disorder was observed between an NO2 group and residual chlorine
and was modelled in a 65:35 ratio. The chloride was refined isotropically.
Constraints were applied to the refinement of the NO2 group so that
the ADP's mirrored those of the neighbouring NO2 ligand and that both N-O
distances were similar.

In [Co(PMe3)4][BF4] the anion was disordered over a 3-fold axis
and was modelled with two separate images (7:3 ratio) with F2 having two
different sites.

Hydrogen atoms were constrained to idealized geometries and assigned
isotropic displacement parameters 1.2 times the U~iso~ value of their
attached carbon (1.5 U~iso~ for methyl hydrogens).


;
_publ_section_references
;
Siemens (1995a). SHELXTL. Version 5.03 Siemens Analytical X-ray
Instruments Inc., Madison, Wisconsin, USA.

Sheldrick, G.M. (1996). SADABS. University of G\"ottingen, Germany.

Siemens (1995b). SMART and SAINT Area-Detector Control and Integration
Software. Siemens Analytical X-ray Instruments Inc., Madison,
Wisconsin, USA.

;
data_2

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C28 H28 B2 F4 P2 Pt'
_chemical_formula_weight          719.15
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pt'  'Pt'  -1.7033   8.3905
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    8.924(4)
_cell_length_b                    11.185(7)
_cell_length_c                    14.678(12)
_cell_angle_alpha                 85.61(6)
_cell_angle_beta                  80.07(5)
_cell_angle_gamma                 71.32(4)
_cell_volume                      1366.7(15)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     219
_cell_measurement_theta_min       5
_cell_measurement_theta_max       50

_exptl_crystal_description        'block'
_exptl_crystal_colour             ?
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.748
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              700
_exptl_absorpt_coefficient_mu     5.294
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.120
_exptl_absorpt_correction_T_max   0.243


_exptl_special_details
;
 ?
;

_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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             14332
_diffrn_reflns_av_R_equivalents   0.0444
_diffrn_reflns_av_sigmaI/netI     0.0688
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -18
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.41
_diffrn_reflns_theta_max          27.54
_reflns_number_total              6163
_reflns_number_observed           5100
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'SMART (Siemens, 1995b)'
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative
F^2^
 or flagged by the user for potential systematic errors.  Weighted
R-factors
 wR and all goodnesses 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 observed
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0277P)^2^+0.0000P] whereP=(Max(Fo^2^,0)+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6163
_refine_ls_number_parameters      334
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0497
_refine_ls_R_factor_obs           0.0343
_refine_ls_wR_factor_all          0.0688
_refine_ls_wR_factor_obs          0.0647
_refine_ls_goodness_of_fit_all    0.988
_refine_ls_goodness_of_fit_obs    1.027
_refine_ls_restrained_S_all       0.988
_refine_ls_restrained_S_obs       1.027
_refine_ls_shift/esd_max          -0.003
_refine_ls_shift/esd_mean         0.000
_refine_diff_density_max    2.514
_refine_diff_density_min   -1.545
_refine_diff_density_rms    0.151

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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Pt Pt -0.38219(2) 0.34247(2) -0.262912(13) 0.01913(6) Uani 1 d . .
B1 B -0.6025(7) 0.4681(5) -0.2748(4) 0.0266(13) Uani 1 d . .
B2 B -0.5159(7) 0.2225(5) -0.2290(4) 0.0234(13) Uani 1 d . .
F1 F -0.6856(4) 0.5482(3) -0.2060(2) 0.0470(9) Uani 1 d . .
F2 F -0.6831(4) 0.4880(3) -0.3453(2) 0.0401(8) Uani 1 d . .
F3 F -0.5146(4) 0.1311(3) -0.2832(3) 0.0520(9) Uani 1 d . .
F4 F -0.6136(4) 0.2232(3) -0.1501(2) 0.0529(9) Uani 1 d . .
P1 P -0.2573(2) 0.49816(11) -0.29913(8) 0.0213(3) Uani 1 d . .
P2 P -0.1569(2) 0.18635(11) -0.22111(9) 0.0234(3) Uani 1 d . .
C1 C -0.3677(6) 0.6404(4) -0.3592(3) 0.0217(11) Uani 1 d . .
C2 C -0.4058(7) 0.7628(4) -0.3265(4) 0.0317(13) Uani 1 d . .
H2A H -0.3749(7) 0.7757(4) -0.2702(4) 0.038 Uiso 1 calc R .
C3 C -0.4892(7) 0.8652(5) -0.3772(4) 0.042(2) Uani 1 d . .
H3A H -0.5149(7) 0.9482(5) -0.3551(4) 0.051 Uiso 1 calc R .
C4 C -0.5349(7) 0.8481(5) -0.4590(4) 0.0367(14) Uani 1 d . .
H4A H -0.5919(7) 0.9190(5) -0.4927(4) 0.044 Uiso 1 calc R .
C5 C -0.4980(7) 0.7275(5) -0.4922(4) 0.0334(13) Uani 1 d . .
H5A H -0.5286(7) 0.7158(5) -0.5489(4) 0.040 Uiso 1 calc R .
C6 C -0.4162(6) 0.6241(5) -0.4420(3) 0.0296(12) Uani 1 d . .
H6A H -0.3929(6) 0.5414(5) -0.4640(3) 0.036 Uiso 1 calc R .
C7 C -0.2199(6) 0.5574(4) -0.1946(3) 0.0226(11) Uani 1 d . .
C8 C -0.0924(7) 0.6010(6) -0.1924(4) 0.0414(15) Uani 1 d . .
H8A H -0.0189(7) 0.6024(6) -0.2473(4) 0.050 Uiso 1 calc R .
C9 C -0.0708(8) 0.6427(6) -0.1105(4) 0.051(2) Uani 1 d . .
H9A H 0.0171(8) 0.6730(6) -0.1104(4) 0.062 Uiso 1 calc R .
C10 C -0.1732(7) 0.6412(5) -0.0300(4) 0.0412(15) Uani 1 d . .
H10A H -0.1563(7) 0.6684(5) 0.0260(4) 0.049 Uiso 1 calc R .
C11 C -0.2997(8) 0.5999(6) -0.0322(4) 0.045(2) Uani 1 d . .
H11A H -0.3733(8) 0.6004(6) 0.0229(4) 0.054 Uiso 1 calc R .
C12 C -0.3246(7) 0.5570(5) -0.1126(4) 0.0379(14) Uani 1 d . .
H12A H -0.4133(7) 0.5272(5) -0.1117(4) 0.046 Uiso 1 calc R .
C13 C -0.0675(6) 0.4514(5) -0.3816(3) 0.0279(12) Uani 1 d . .
H13A H -0.0905(6) 0.4887(5) -0.4430(3) 0.033 Uiso 1 calc R .
H13B H 0.0065(6) 0.4904(5) -0.3619(3) 0.033 Uiso 1 calc R .
C14 C 0.0210(6) 0.3104(5) -0.3937(4) 0.0301(12) Uani 1 d . .
H14A H -0.0585(6) 0.2679(5) -0.3996(4) 0.036 Uiso 1 calc R .
H14B H 0.0961(6) 0.2998(5) -0.4529(4) 0.036 Uiso 1 calc R .
C15 C 0.1146(7) 0.2424(5) -0.3181(4) 0.0401(15) Uani 1 d . .
H15A H 0.1949(7) 0.2845(5) -0.3131(4) 0.048 Uiso 1 calc R .
H15B H 0.1743(7) 0.1552(5) -0.3384(4) 0.048 Uiso 1 calc R .
C16 C 0.0216(7) 0.2342(5) -0.2212(4) 0.0363(14) Uani 1 d . .
H16A H -0.0114(7) 0.3176(5) -0.1921(4) 0.044 Uiso 1 calc R .
H16B H 0.0934(7) 0.1727(5) -0.1830(4) 0.044 Uiso 1 calc R .
C17 C -0.2075(6) 0.1388(5) -0.1005(3) 0.0274(12) Uani 1 d . .
C18 C -0.2200(7) 0.2188(5) -0.0289(4) 0.0406(15) Uani 1 d . .
H18A H -0.1896(7) 0.2930(5) -0.0421(4) 0.049 Uiso 1 calc R .
C19 C -0.2774(8) 0.1897(6) 0.0623(4) 0.050(2) Uani 1 d . .
H19A H -0.2875(8) 0.2447(6) 0.1108(4) 0.060 Uiso 1 calc R .
C20 C -0.3195(7) 0.0802(6) 0.0815(4) 0.044(2) Uani 1 d . .
H20A H -0.3583(7) 0.0601(6) 0.1433(4) 0.052 Uiso 1 calc R .
C21 C -0.3055(8) 0.0021(6) 0.0124(4) 0.046(2) Uani 1 d . .
H21A H -0.3340(8) -0.0728(6) 0.0267(4) 0.056 Uiso 1 calc R .
C22 C -0.2502(7) 0.0286(5) -0.0792(4) 0.0385(14) Uani 1 d . .
H22A H -0.2416(7) -0.0274(5) -0.1267(4) 0.046 Uiso 1 calc R .
C23 C -0.0786(6) 0.0391(4) -0.2852(3) 0.0239(11) Uani 1 d . .
C24 C -0.1415(6) 0.0253(5) -0.3621(4) 0.0311(12) Uani 1 d . .
H24A H -0.2276(6) 0.0923(5) -0.3810(4) 0.037 Uiso 1 calc R .
C25 C -0.0801(7) -0.0864(5) -0.4128(4) 0.0397(14) Uani 1 d . .
H25A H -0.1261(7) -0.0957(5) -0.4645(4) 0.048 Uiso 1 calc R .
C26 C 0.0481(7) -0.1824(5) -0.3865(4) 0.0416(15) Uani 1 d . .
H26A H 0.0923(7) -0.2576(5) -0.4210(4) 0.050 Uiso 1 calc R .
C27 C 0.1114(7) -0.1687(5) -0.3102(4) 0.0412(15) Uani 1 d . .
H27A H 0.1984(7) -0.2353(5) -0.2917(4) 0.049 Uiso 1 calc R .
C28 C 0.0500(7) -0.0594(5) -0.2604(4) 0.0379(14) Uani 1 d . .
H28A H 0.0960(7) -0.0512(5) -0.2084(4) 0.045 Uiso 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 0.02411(11) 0.01355(9) 0.01985(10) 0.00239(6) -0.00406(7) -0.00637(7)
B1 0.029(3) 0.020(3) 0.031(3) 0.005(2) -0.004(3) -0.009(3)
B2 0.021(3) 0.024(3) 0.027(3) 0.000(2) -0.009(3) -0.008(2)
F1 0.041(2) 0.041(2) 0.045(2) -0.012(2) -0.005(2) 0.008(2)
F2 0.036(2) 0.037(2) 0.045(2) 0.0017(15) -0.019(2) -0.004(2)
F3 0.049(2) 0.038(2) 0.076(3) -0.025(2) -0.001(2) -0.023(2)
F4 0.065(3) 0.060(2) 0.044(2) 0.003(2) 0.007(2) -0.044(2)
P1 0.0273(7) 0.0160(6) 0.0200(6) 0.0018(5) -0.0026(5) -0.0074(5)
P2 0.0274(8) 0.0169(7) 0.0274(7) 0.0050(5) -0.0098(6) -0.0073(6)
C1 0.022(3) 0.019(2) 0.022(3) 0.003(2) 0.001(2) -0.006(2)
C2 0.047(4) 0.019(3) 0.033(3) 0.003(2) -0.014(3) -0.013(2)
C3 0.052(4) 0.016(3) 0.059(4) 0.000(3) -0.020(3) -0.004(3)
C4 0.045(4) 0.022(3) 0.047(4) 0.015(2) -0.019(3) -0.013(3)
C5 0.040(3) 0.037(3) 0.024(3) 0.009(2) -0.010(2) -0.013(3)
C6 0.042(3) 0.017(3) 0.028(3) 0.000(2) -0.006(2) -0.007(2)
C7 0.025(3) 0.017(2) 0.025(3) 0.003(2) -0.006(2) -0.006(2)
C8 0.043(4) 0.053(4) 0.035(3) -0.010(3) 0.002(3) -0.026(3)
C9 0.050(4) 0.067(5) 0.051(4) -0.017(3) -0.005(3) -0.035(4)
C10 0.047(4) 0.043(4) 0.037(3) -0.010(3) -0.014(3) -0.014(3)
C11 0.061(4) 0.054(4) 0.026(3) -0.006(3) 0.004(3) -0.029(3)
C12 0.046(4) 0.047(4) 0.026(3) -0.005(3) 0.003(3) -0.025(3)
C13 0.030(3) 0.031(3) 0.022(3) 0.002(2) 0.003(2) -0.014(2)
C14 0.024(3) 0.028(3) 0.036(3) -0.005(2) 0.004(2) -0.009(2)
C15 0.029(3) 0.028(3) 0.063(4) 0.008(3) -0.005(3) -0.011(3)
C16 0.034(3) 0.028(3) 0.051(4) 0.008(3) -0.016(3) -0.013(3)
C17 0.031(3) 0.023(3) 0.029(3) 0.006(2) -0.014(2) -0.006(2)
C18 0.061(4) 0.030(3) 0.036(3) 0.002(2) -0.016(3) -0.018(3)
C19 0.068(5) 0.050(4) 0.026(3) -0.004(3) -0.011(3) -0.008(4)
C20 0.051(4) 0.050(4) 0.025(3) 0.012(3) -0.010(3) -0.010(3)
C21 0.060(4) 0.046(4) 0.036(4) 0.014(3) -0.005(3) -0.026(3)
C22 0.055(4) 0.030(3) 0.033(3) 0.003(2) -0.006(3) -0.018(3)
C23 0.026(3) 0.019(3) 0.024(3) 0.001(2) -0.002(2) -0.006(2)
C24 0.032(3) 0.023(3) 0.034(3) 0.000(2) -0.006(2) -0.003(2)
C25 0.041(4) 0.037(3) 0.038(3) -0.007(3) -0.005(3) -0.008(3)
C26 0.049(4) 0.024(3) 0.043(4) -0.007(3) 0.004(3) -0.003(3)
C27 0.041(4) 0.020(3) 0.054(4) 0.006(3) -0.008(3) 0.002(3)
C28 0.044(4) 0.028(3) 0.040(3) 0.000(3) -0.013(3) -0.007(3)

_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 B1 2.044(6) . ?
Pt1 B2 2.047(6) . ?
Pt1 P1 2.335(2) . ?
Pt1 P2 2.341(2) . ?
B1 F2 1.325(6) . ?
B1 F1 1.351(7) . ?
B2 F4 1.322(7) . ?
B2 F3 1.339(6) . ?
P1 C1 1.832(5) . ?
P1 C7 1.838(5) . ?
P1 C13 1.852(5) . ?
P2 C17 1.831(5) . ?
P2 C23 1.833(5) . ?
P2 C16 1.836(5) . ?
C1 C6 1.402(7) . ?
C1 C2 1.403(7) . ?
C2 C3 1.390(7) . ?
C3 C4 1.378(8) . ?
C4 C5 1.388(7) . ?
C5 C6 1.388(7) . ?
C7 C8 1.380(7) . ?
C7 C12 1.391(7) . ?
C8 C9 1.386(8) . ?
C9 C10 1.366(8) . ?
C10 C11 1.355(8) . ?
C11 C12 1.385(7) . ?
C13 C14 1.530(7) . ?
C14 C15 1.514(7) . ?
C15 C16 1.531(8) . ?
C17 C18 1.400(7) . ?
C17 C22 1.401(7) . ?
C18 C19 1.401(8) . ?
C19 C20 1.388(9) . ?
C20 C21 1.352(8) . ?
C21 C22 1.394(8) . ?
C23 C24 1.383(7) . ?
C23 C28 1.392(7) . ?
C24 C25 1.405(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.378(8) . ?
C27 C28 1.377(8) . ?

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
B1 Pt1 B2 81.5(2) . . ?
B1 Pt1 P1 92.2(2) . . ?
B2 Pt1 P1 173.4(2) . . ?
B1 Pt1 P2 168.3(2) . . ?
B2 Pt1 P2 90.4(2) . . ?
P1 Pt1 P2 95.70(7) . . ?
F2 B1 F1 110.2(5) . . ?
F2 B1 Pt1 128.9(4) . . ?
F1 B1 Pt1 120.9(4) . . ?
F4 B2 F3 110.6(5) . . ?
F4 B2 Pt1 124.8(4) . . ?
F3 B2 Pt1 124.6(4) . . ?
C1 P1 C7 104.3(2) . . ?
C1 P1 C13 99.7(2) . . ?
C7 P1 C13 108.5(2) . . ?
C1 P1 Pt1 116.3(2) . . ?
C7 P1 Pt1 111.5(2) . . ?
C13 P1 Pt1 115.3(2) . . ?
C17 P2 C23 105.3(2) . . ?
C17 P2 C16 103.7(2) . . ?
C23 P2 C16 103.5(3) . . ?
C17 P2 Pt1 108.0(2) . . ?
C23 P2 Pt1 118.5(2) . . ?
C16 P2 Pt1 116.5(2) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 117.4(4) . . ?
C2 C1 P1 123.6(4) . . ?
C3 C2 C1 119.5(5) . . ?
C4 C3 C2 120.9(5) . . ?
C3 C4 C5 120.3(5) . . ?
C4 C5 C6 119.6(5) . . ?
C5 C6 C1 120.7(5) . . ?
C8 C7 C12 117.9(5) . . ?
C8 C7 P1 123.7(4) . . ?
C12 C7 P1 118.4(4) . . ?
C7 C8 C9 120.4(6) . . ?
C10 C9 C8 121.5(6) . . ?
C11 C10 C9 118.2(6) . . ?
C10 C11 C12 121.9(6) . . ?
C11 C12 C7 120.1(5) . . ?
C14 C13 P1 117.9(4) . . ?
C15 C14 C13 116.9(5) . . ?
C14 C15 C16 118.0(5) . . ?
C15 C16 P2 113.3(4) . . ?
C18 C17 C22 119.0(5) . . ?
C18 C17 P2 120.2(4) . . ?
C22 C17 P2 120.6(4) . . ?
C17 C18 C19 120.2(5) . . ?
C20 C19 C18 119.7(6) . . ?
C21 C20 C19 120.1(5) . . ?
C20 C21 C22 121.8(6) . . ?
C21 C22 C17 119.3(5) . . ?
C24 C23 C28 118.2(5) . . ?
C24 C23 P2 120.7(4) . . ?
C28 C23 P2 121.0(4) . . ?
C23 C24 C25 121.1(5) . . ?
C26 C25 C24 119.2(5) . . ?
C27 C26 C25 119.8(5) . . ?
C28 C27 C26 120.7(5) . . ?
C27 C28 C23 120.9(5) . . ?

#=END

data_3

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C37 H30 B3 F6 Ir O P2'
_chemical_formula_weight          891.18
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'B'  'B'   0.0013   0.0007
 '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'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ir'  'Ir'  -1.4442   7.9887
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Pbca

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

_cell_length_a                    9.9312(8)
_cell_length_b                    18.493(2)
_cell_length_c                    38.273(4)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      7029.4(11)
_cell_formula_units_Z             8
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     512
_cell_measurement_theta_min       5
_cell_measurement_theta_max       50

_exptl_crystal_description        ?
_exptl_crystal_colour             'block'
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.5
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.684
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              3488
_exptl_absorpt_coefficient_mu     3.952
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.392
_exptl_absorpt_correction_T_max   0.647

_exptl_special_details
;
 ?
;

_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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             42025
_diffrn_reflns_av_R_equivalents   0.0494
_diffrn_reflns_av_sigmaI/netI     0.0368
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -47
_diffrn_reflns_limit_l_max        49
_diffrn_reflns_theta_min          2.13
_diffrn_reflns_theta_max          27.50
_reflns_number_total              8046
_reflns_number_observed           5930
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'SMART (Siemens, 1995b)'
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 0 with very negative
F^2^
 or flagged by the user for potential systematic errors.  Weighted
R-factors
 wR and all goodnesses 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 observed
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+15.2265P] whereP=(Max(Fo^2^,0)+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8046
_refine_ls_number_parameters      479
_refine_ls_number_restraints      17
_refine_ls_R_factor_all           0.0613
_refine_ls_R_factor_obs           0.0358
_refine_ls_wR_factor_all          0.0658
_refine_ls_wR_factor_obs          0.0582
_refine_ls_goodness_of_fit_all    1.097
_refine_ls_goodness_of_fit_obs    1.142
_refine_ls_restrained_S_all       1.097
_refine_ls_restrained_S_obs       1.142
_refine_ls_shift/esd_max          0.014
_refine_ls_shift/esd_mean         0.000
_refine_diff_density_max    1.155
_refine_diff_density_min   -1.765
_refine_diff_density_rms    0.110


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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Ir1 Ir 0.89267(2) 0.184720(8) 0.124662(4) 0.02474(5) Uani 1 d D .
B1 B 0.7320(14) 0.2311(6) 0.0987(5) 0.031(3) Uani 0.670(5) d PD 1
F1 F 0.6153(4) 0.2004(2) 0.09619(11) 0.0420(12) Uani 0.670(5) d PD 1
F2 F 0.7369(4) 0.2960(2) 0.08401(10) 0.0422(12) Uani 0.670(5) d PD 1
C1 C 1.0619(9) 0.1568(6) 0.1501(2) 0.029(2) Uani 0.670(5) d PD 1
O1 O 1.1562(5) 0.1440(4) 0.1674(2) 0.0470(13) Uani 0.670(5) d P 1
C1' C 0.7285(22) 0.2173(13) 0.0973(8) 0.029(2) Uani 0.330(5) d PDU 2
O1' O 0.6284(11) 0.2421(7) 0.0825(3) 0.0470(13) Uani 0.330(5) d P 2
B1' B 1.0543(20) 0.1656(12) 0.1568(6) 0.031(3) Uani 0.330(5) d PDU 2
F1' F 1.1314(9) 0.2190(5) 0.1666(3) 0.062(3) Uani 0.330(5) d PD 2
F2' F 1.1187(10) 0.1055(6) 0.1534(3) 0.054(3) Uani 0.330(5) d PD 2
B2 B 1.0129(7) 0.2585(3) 0.0978(2) 0.045(2) Uani 1 d . .
B3 B 0.8687(6) 0.2745(3) 0.15716(14) 0.0363(13) Uani 1 d . .
F3 F 1.1319(3) 0.2829(2) 0.10973(11) 0.0768(11) Uani 1 d . .
F4 F 0.9852(4) 0.2891(2) 0.06744(8) 0.0730(11) Uani 1 d . .
F5 F 0.7836(3) 0.3275(2) 0.15311(10) 0.0776(11) Uani 1 d . .
F6 F 0.9414(5) 0.2870(2) 0.18534(8) 0.0915(14) Uani 1 d . .
P1 P 0.95115(10) 0.09928(5) 0.07846(3) 0.0201(2) Uani 1 d . .
P2 P 0.73263(11) 0.12132(5) 0.16257(3) 0.0218(2) Uani 1 d . .
C11 C 1.1036(4) 0.1264(2) 0.05390(10) 0.0233(8) Uani 1 d . .
C12 C 1.2247(4) 0.1321(3) 0.07208(13) 0.0384(11) Uani 1 d . .
H12A H 1.2280(4) 0.1207(3) 0.09626(13) 0.046 Uiso 1 calc R .
C13 C 1.3406(5) 0.1545(3) 0.0549(2) 0.0477(14) Uani 1 d . .
H13A H 1.4230(5) 0.1582(3) 0.0674(2) 0.057 Uiso 1 calc R .
C14 C 1.3368(5) 0.1714(2) 0.0199(2) 0.0470(14) Uani 1 d . .
H14A H 1.4157(5) 0.1883(2) 0.0084(2) 0.056 Uiso 1 calc R .
C15 C 1.2193(5) 0.1639(2) 0.00158(14) 0.0407(13) Uani 1 d . .
H15A H 1.2174(5) 0.1740(2) -0.02275(14) 0.049 Uiso 1 calc R .
C16 C 1.1025(5) 0.1415(2) 0.01848(11) 0.0297(10) Uani 1 d . .
H16A H 1.0213(5) 0.1364(2) 0.00560(11) 0.036 Uiso 1 calc R .
C21 C 0.9975(4) 0.0066(2) 0.09024(10) 0.0219(8) Uani 1 d . .
C22 C 0.9759(4) -0.0186(2) 0.12363(12) 0.0306(9) Uani 1 d . .
H22A H 0.9373(4) 0.0126(2) 0.14060(12) 0.037 Uiso 1 calc R .
C23 C 1.0097(5) -0.0892(2) 0.13296(12) 0.0374(12) Uani 1 d . .
H23A H 0.9934(5) -0.1061(2) 0.15602(12) 0.045 Uiso 1 calc R .
C24 C 1.0669(4) -0.1343(2) 0.10845(12) 0.0335(11) Uani 1 d . .
H24A H 1.0901(4) -0.1825(2) 0.11463(12) 0.040 Uiso 1 calc R .
C25 C 1.0907(4) -0.1097(2) 0.07487(12) 0.0316(10) Uani 1 d . .
H25A H 1.1303(4) -0.1409(2) 0.05802(12) 0.038 Uiso 1 calc R .
C26 C 1.0566(4) -0.0396(2) 0.06592(11) 0.0284(10) Uani 1 d . .
H26A H 1.0737(4) -0.0227(2) 0.04290(11) 0.034 Uiso 1 calc R .
C31 C 0.8270(4) 0.0896(2) 0.04334(10) 0.0211(8) Uani 1 d . .
C32 C 0.7767(4) 0.0231(2) 0.03229(10) 0.0258(9) Uani 1 d . .
H32A H 0.8057(4) -0.0202(2) 0.04335(10) 0.031 Uiso 1 calc R .
C33 C 0.6837(4) 0.0199(2) 0.00505(12) 0.0336(11) Uani 1 d . .
H33A H 0.6493(4) -0.0256(2) -0.00230(12) 0.040 Uiso 1 calc R .
C34 C 0.6415(4) 0.0824(3) -0.01133(12) 0.0344(11) Uani 1 d . .
H34A H 0.5784(4) 0.0797(3) -0.02995(12) 0.041 Uiso 1 calc R .
C35 C 0.6904(4) 0.1488(2) -0.00082(11) 0.0300(10) Uani 1 d . .
H35A H 0.6615(4) 0.1918(2) -0.01215(11) 0.036 Uiso 1 calc R .
C36 C 0.7822(4) 0.1520(2) 0.02654(11) 0.0260(9) Uani 1 d . .
H36A H 0.8152(4) 0.1978(2) 0.03395(11) 0.031 Uiso 1 calc R .
C41 C 0.8078(4) 0.0608(2) 0.19543(10) 0.0253(9) Uani 1 d . .
C42 C 0.7666(4) -0.0107(2) 0.19965(11) 0.0282(9) Uani 1 d . .
H42A H 0.6949(4) -0.0291(2) 0.18585(11) 0.034 Uiso 1 calc R .
C43 C 0.8293(5) -0.0554(3) 0.22375(12) 0.0391(11) Uani 1 d . .
H43A H 0.8000(5) -0.1040(3) 0.22644(12) 0.047 Uiso 1 calc R .
C44 C 0.9344(6) -0.0294(3) 0.24392(13) 0.0475(13) Uani 1 d . .
H44A H 0.9767(6) -0.0600(3) 0.26057(13) 0.057 Uiso 1 calc R .
C45 C 0.9777(5) 0.0407(3) 0.23984(12) 0.0435(13) Uani 1 d . .
H45A H 1.0506(5) 0.0583(3) 0.25346(12) 0.052 Uiso 1 calc R .
C46 C 0.9152(5) 0.0856(2) 0.21597(11) 0.0343(11) Uani 1 d . .
H46A H 0.9455(5) 0.1341(2) 0.21344(11) 0.041 Uiso 1 calc R .
C51 C 0.6314(4) 0.1839(2) 0.18925(10) 0.0270(9) Uani 1 d . .
C52 C 0.5172(5) 0.2161(2) 0.17473(12) 0.0362(11) Uani 1 d . .
H52A H 0.4940(5) 0.2062(2) 0.15113(12) 0.043 Uiso 1 calc R .
C53 C 0.4372(5) 0.2624(3) 0.19426(14) 0.0441(13) Uani 1 d . .
H53A H 0.3597(5) 0.2839(3) 0.18404(14) 0.053 Uiso 1 calc R .
C54 C 0.4702(5) 0.2773(2) 0.22874(13) 0.0434(13) Uani 1 d . .
H54A H 0.4148(5) 0.3083(2) 0.24234(13) 0.052 Uiso 1 calc R .
C55 C 0.5832(5) 0.2470(2) 0.24302(13) 0.0414(13) Uani 1 d . .
H55A H 0.6067(5) 0.2580(2) 0.26648(13) 0.050 Uiso 1 calc R .
C56 C 0.6641(5) 0.2003(2) 0.22379(11) 0.0339(11) Uani 1 d . .
H56A H 0.7418(5) 0.1796(2) 0.23419(11) 0.041 Uiso 1 calc R .
C61 C 0.6007(4) 0.0636(2) 0.14381(10) 0.0244(8) Uani 1 d . .
C62 C 0.4799(4) 0.0496(2) 0.16111(12) 0.0359(11) Uani 1 d . .
H62A H 0.4608(4) 0.0736(2) 0.18249(12) 0.043 Uiso 1 calc R .
C63 C 0.3873(5) 0.0012(3) 0.14751(14) 0.0410(12) Uani 1 d . .
H63A H 0.3047(5) -0.0071(3) 0.15936(14) 0.049 Uiso 1 calc R .
C64 C 0.4147(5) -0.0349(3) 0.11686(14) 0.0469(14) Uani 1 d . .
H64A H 0.3510(5) -0.0679(3) 0.10744(14) 0.056 Uiso 1 calc R .
C65 C 0.5342(6) -0.0228(3) 0.10008(14) 0.056(2) Uani 1 d . .
H65A H 0.5544(6) -0.0485(3) 0.07924(14) 0.068 Uiso 1 calc R .
C66 C 0.6265(5) 0.0269(3) 0.11331(12) 0.0409(12) Uani 1 d . .
H66A H 0.7082(5) 0.0356(3) 0.10109(12) 0.049 Uiso 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
Ir1 0.02928(8) 0.01995(7) 0.02500(8) -0.00316(7) 0.00624(7) -0.00455(7)
B1 0.034(4) 0.032(5) 0.026(4) -0.005(4) 0.008(3) 0.008(3)
F1 0.030(2) 0.056(3) 0.040(2) 0.009(2) -0.011(2) 0.001(2)
F2 0.049(3) 0.039(2) 0.039(2) 0.014(2) -0.006(2) 0.011(2)
C1 0.029(4) 0.037(4) 0.022(4) -0.011(3) 0.002(3) 0.002(3)
O1 0.031(3) 0.063(4) 0.047(3) -0.004(3) -0.016(2) 0.009(3)
C1' 0.029(4) 0.037(4) 0.022(4) -0.011(3) 0.002(3) 0.002(3)
O1' 0.031(3) 0.063(4) 0.047(3) -0.004(3) -0.016(2) 0.009(3)
B1' 0.034(4) 0.032(5) 0.026(4) -0.005(4) 0.008(3) 0.008(3)
F1' 0.041(6) 0.073(7) 0.071(7) -0.015(6) -0.031(5) -0.006(5)
F2' 0.049(6) 0.063(7) 0.049(6) 0.002(5) -0.022(5) 0.014(6)
B2 0.064(4) 0.021(3) 0.049(4) -0.012(2) 0.028(3) -0.009(3)
B3 0.050(4) 0.026(3) 0.033(3) -0.002(2) 0.012(3) -0.008(3)
F3 0.053(2) 0.048(2) 0.129(3) -0.003(2) 0.024(2) -0.027(2)
F4 0.128(3) 0.047(2) 0.044(2) 0.0081(15) 0.026(2) -0.035(2)
F5 0.071(2) 0.050(2) 0.113(3) -0.045(2) -0.020(2) 0.023(2)
F6 0.181(4) 0.049(2) 0.044(2) -0.022(2) -0.043(2) 0.021(2)
P1 0.0200(5) 0.0205(5) 0.0198(5) 0.0005(4) -0.0008(4) -0.0017(4)
P2 0.0254(6) 0.0222(5) 0.0178(5) -0.0008(4) -0.0007(4) -0.0013(4)
C11 0.024(2) 0.017(2) 0.029(2) -0.002(2) 0.006(2) -0.002(2)
C12 0.027(3) 0.048(3) 0.039(3) -0.010(2) -0.002(2) -0.001(2)
C13 0.023(2) 0.049(3) 0.072(4) -0.016(3) 0.001(3) -0.004(2)
C14 0.036(3) 0.032(3) 0.073(4) 0.000(3) 0.027(3) 0.000(2)
C15 0.047(3) 0.028(2) 0.048(3) 0.012(2) 0.023(3) 0.006(2)
C16 0.027(2) 0.026(2) 0.036(2) 0.007(2) 0.008(2) 0.003(2)
C21 0.021(2) 0.019(2) 0.025(2) 0.000(2) -0.005(2) -0.001(2)
C22 0.037(2) 0.027(2) 0.028(2) 0.000(2) 0.011(2) 0.006(2)
C23 0.047(3) 0.033(3) 0.032(3) 0.011(2) 0.013(2) 0.007(2)
C24 0.033(3) 0.022(2) 0.045(3) 0.007(2) 0.002(2) 0.002(2)
C25 0.033(3) 0.024(2) 0.037(3) -0.004(2) 0.006(2) 0.005(2)
C26 0.034(2) 0.030(2) 0.022(2) 0.002(2) 0.006(2) 0.000(2)
C31 0.019(2) 0.028(2) 0.017(2) -0.001(2) -0.001(2) -0.001(2)
C32 0.026(2) 0.027(2) 0.024(2) -0.004(2) 0.000(2) 0.000(2)
C33 0.030(3) 0.034(2) 0.038(3) -0.011(2) -0.002(2) -0.005(2)
C34 0.027(3) 0.048(3) 0.028(2) -0.002(2) -0.005(2) -0.001(2)
C35 0.026(2) 0.036(2) 0.029(2) 0.004(2) 0.000(2) 0.004(2)
C36 0.026(2) 0.026(2) 0.026(2) -0.001(2) 0.001(2) 0.000(2)
C41 0.034(2) 0.027(2) 0.016(2) 0.001(2) 0.002(2) 0.004(2)
C42 0.034(2) 0.029(2) 0.022(2) 0.002(2) 0.001(2) 0.000(2)
C43 0.053(3) 0.027(2) 0.038(3) 0.008(2) -0.002(2) 0.002(2)
C44 0.067(4) 0.039(3) 0.036(3) 0.009(2) -0.014(3) 0.012(3)
C45 0.052(3) 0.044(3) 0.034(3) -0.001(2) -0.020(2) 0.000(2)
C46 0.048(3) 0.029(2) 0.026(2) 0.000(2) -0.007(2) 0.000(2)
C51 0.036(2) 0.022(2) 0.023(2) 0.002(2) 0.008(2) -0.004(2)
C52 0.045(3) 0.035(3) 0.028(2) 0.004(2) 0.006(2) 0.006(2)
C53 0.047(3) 0.029(2) 0.056(4) 0.008(2) 0.016(3) 0.009(2)
C54 0.054(3) 0.026(3) 0.051(3) -0.007(2) 0.029(3) -0.006(2)
C55 0.057(4) 0.038(3) 0.029(3) -0.009(2) 0.014(2) -0.007(2)
C56 0.042(3) 0.029(2) 0.030(2) -0.002(2) 0.006(2) -0.005(2)
C61 0.026(2) 0.025(2) 0.023(2) 0.003(2) -0.003(2) -0.001(2)
C62 0.031(3) 0.039(3) 0.037(3) -0.004(2) 0.007(2) -0.002(2)
C63 0.027(2) 0.041(3) 0.055(3) 0.003(2) 0.003(2) -0.008(2)
C64 0.038(3) 0.049(3) 0.053(4) -0.006(2) -0.010(2) -0.018(2)
C65 0.053(4) 0.077(4) 0.039(3) -0.025(3) 0.007(3) -0.032(3)
C66 0.036(3) 0.052(3) 0.035(3) -0.007(2) 0.006(2) -0.018(2)

_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
Ir1 C1 2.009(8) . ?
Ir1 C1' 2.028(13) . ?
Ir1 B1' 2.053(14) . ?
Ir1 B1 2.066(10) . ?
Ir1 B2 2.083(6) . ?
Ir1 B3 2.088(5) . ?
Ir1 P1 2.4416(10) . ?
Ir1 P2 2.4508(10) . ?
B1 F1 1.294(13) . ?
B1 F2 1.327(13) . ?
C1 O1 1.172(10) . ?
C1' O1' 1.23(2) . ?
B1' F1' 1.30(2) . ?
B1' F2' 1.29(2) . ?
B2 F4 1.323(7) . ?
B2 F3 1.345(7) . ?
B3 F5 1.304(6) . ?
B3 F6 1.319(6) . ?
P1 C21 1.831(4) . ?
P1 C31 1.833(4) . ?
P1 C11 1.852(4) . ?
P2 C61 1.836(4) . ?
P2 C41 1.841(4) . ?
P2 C51 1.842(4) . ?
C11 C16 1.384(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.388(7) . ?
C13 C14 1.378(7) . ?
C14 C15 1.368(7) . ?
C15 C16 1.391(6) . ?
C21 C22 1.377(6) . ?
C21 C26 1.393(5) . ?
C22 C23 1.395(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.384(6) . ?
C31 C36 1.394(5) . ?
C31 C32 1.394(5) . ?
C32 C33 1.394(6) . ?
C33 C34 1.380(6) . ?
C34 C35 1.381(6) . ?
C35 C36 1.390(6) . ?
C41 C42 1.395(6) . ?
C41 C46 1.402(6) . ?
C42 C43 1.385(6) . ?
C43 C44 1.385(7) . ?
C44 C45 1.375(7) . ?
C45 C46 1.382(6) . ?
C51 C56 1.395(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.386(6) . ?
C53 C54 1.387(7) . ?
C54 C55 1.368(7) . ?
C55 C56 1.390(6) . ?
C61 C66 1.374(6) . ?
C61 C62 1.395(6) . ?
C62 C63 1.385(6) . ?
C63 C64 1.377(7) . ?
C64 C65 1.368(7) . ?
C65 C66 1.394(6) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
C1' Ir1 B1' 171.3(9) . . ?
C1 Ir1 B1 170.2(4) . . ?
C1 Ir1 B2 85.9(4) . . ?
C1' Ir1 B2 90.7(9) . . ?
B1' Ir1 B2 87.7(8) . . ?
B1 Ir1 B2 86.2(5) . . ?
C1 Ir1 B3 90.7(3) . . ?
C1' Ir1 B3 88.8(8) . . ?
B1' Ir1 B3 82.5(6) . . ?
B1 Ir1 B3 82.4(4) . . ?
B2 Ir1 B3 80.7(2) . . ?
C1 Ir1 P1 89.1(2) . . ?
C1' Ir1 P1 90.6(9) . . ?
B1' Ir1 P1 97.9(6) . . ?
B1 Ir1 P1 96.0(4) . . ?
B2 Ir1 P1 86.01(15) . . ?
B3 Ir1 P1 166.68(14) . . ?
C1 Ir1 P2 97.6(3) . . ?
C1' Ir1 P2 85.8(9) . . ?
B1' Ir1 P2 94.0(8) . . ?
B1 Ir1 P2 89.0(5) . . ?
B2 Ir1 P2 167.61(15) . . ?
B3 Ir1 P2 87.35(14) . . ?
P1 Ir1 P2 105.87(3) . . ?
F1 B1 F2 113.4(8) . . ?
F1 B1 Ir1 123.1(8) . . ?
F2 B1 Ir1 123.5(8) . . ?
O1 C1 Ir1 173.8(7) . . ?
O1' C1' Ir1 174.7(21) . . ?
F1' B1' F2' 113.0(14) . . ?
F1' B1' Ir1 120.1(13) . . ?
F2' B1' Ir1 118.4(13) . . ?
F4 B2 F3 109.7(5) . . ?
F4 B2 Ir1 126.5(5) . . ?
F3 B2 Ir1 123.8(5) . . ?
F5 B3 F6 108.7(4) . . ?
F5 B3 Ir1 127.0(4) . . ?
F6 B3 Ir1 124.3(4) . . ?
C21 P1 C31 105.0(2) . . ?
C21 P1 C11 100.0(2) . . ?
C31 P1 C11 101.8(2) . . ?
C21 P1 Ir1 119.16(13) . . ?
C31 P1 Ir1 115.73(13) . . ?
C11 P1 Ir1 112.74(12) . . ?
C61 P2 C41 101.7(2) . . ?
C61 P2 C51 101.1(2) . . ?
C41 P2 C51 103.0(2) . . ?
C61 P2 Ir1 120.62(13) . . ?
C41 P2 Ir1 115.60(14) . . ?
C51 P2 Ir1 112.45(13) . . ?
C16 C11 C12 118.7(4) . . ?
C16 C11 P1 123.0(3) . . ?
C12 C11 P1 118.2(3) . . ?
C13 C12 C11 120.1(5) . . ?
C14 C13 C12 120.4(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 120.2(5) . . ?
C11 C16 C15 120.6(4) . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 P1 120.4(3) . . ?
C26 C21 P1 121.0(3) . . ?
C21 C22 C23 121.1(4) . . ?
C24 C23 C22 119.5(4) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C25 C26 119.7(4) . . ?
C25 C26 C21 120.8(4) . . ?
C36 C31 C32 118.5(4) . . ?
C36 C31 P1 118.2(3) . . ?
C32 C31 P1 123.3(3) . . ?
C33 C32 C31 120.1(4) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 120.4(4) . . ?
C34 C35 C36 119.2(4) . . ?
C35 C36 C31 121.4(4) . . ?
C42 C41 C46 117.9(4) . . ?
C42 C41 P2 122.5(3) . . ?
C46 C41 P2 119.5(3) . . ?
C43 C42 C41 120.7(4) . . ?
C44 C43 C42 120.2(4) . . ?
C45 C44 C43 120.0(4) . . ?
C44 C45 C46 120.1(5) . . ?
C45 C46 C41 121.0(4) . . ?
C56 C51 C52 118.2(4) . . ?
C56 C51 P2 122.4(3) . . ?
C52 C51 P2 119.4(3) . . ?
C53 C52 C51 121.0(5) . . ?
C52 C53 C54 120.0(5) . . ?
C55 C54 C53 119.5(5) . . ?
C54 C55 C56 121.1(5) . . ?
C55 C56 C51 120.2(5) . . ?
C66 C61 C62 118.2(4) . . ?
C66 C61 P2 119.1(3) . . ?
C62 C61 P2 122.4(3) . . ?
C63 C62 C61 120.8(4) . . ?
C64 C63 C62 120.2(5) . . ?
C65 C64 C63 119.5(5) . . ?
C64 C65 C66 120.5(5) . . ?
C61 C66 C65 120.8(4) . . ?

#=END

data_4

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C28 H28 Cl3.50 N2 O4 P2 Pt'
_chemical_formula_weight          837.63
_chemical_melting_point           ?
_chemical_compound_source         ?

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

_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    8.707(4)
_cell_length_b                    10.872(5)
_cell_length_c                    14.645(8)
_cell_angle_alpha                 85.32(3)
_cell_angle_beta                  79.59(2)
_cell_angle_gamma                 72.21(4)
_cell_volume                      1297.7(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     38
_cell_measurement_theta_min       5
_cell_measurement_theta_max       50

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     2.144
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              819
_exptl_absorpt_coefficient_mu     5.934
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.787
_exptl_absorpt_correction_T_max   0.896

_exptl_special_details
;
 ?
;

_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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             13647
_diffrn_reflns_av_R_equivalents   0.1176
_diffrn_reflns_av_sigmaI/netI     0.1997
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          1.41
_diffrn_reflns_theta_max          27.51
_reflns_number_total              5878
_reflns_number_observed           3552
_reflns_observed_criterion        >2sigma(I)
_refine_diff_density_max    1.245
_refine_diff_density_min   -1.315
_refine_diff_density_rms    0.281


_computing_data_collection        'SMART (Siemens, 1995b)'
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 1 with very negative
F^2^
 or flagged by the user for potential systematic errors.  Weighted
R-factors
 wR and all goodnesses 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 observed
criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] whereP=(Max(Fo^2^,0)+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          5877
_refine_ls_number_parameters      339
_refine_ls_number_restraints      13
_refine_ls_R_factor_all           0.1403
_refine_ls_R_factor_obs           0.0647
_refine_ls_wR_factor_all          0.1156
_refine_ls_wR_factor_obs          0.0895
_refine_ls_goodness_of_fit_all    0.973
_refine_ls_goodness_of_fit_obs    0.987
_refine_ls_restrained_S_all       0.974
_refine_ls_restrained_S_obs       0.987
_refine_ls_shift/esd_max          0.006
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Pt Pt 0.11817(6) -0.15906(5) -0.25950(3) 0.01796(13) Uani 1 d . .
P1 P 0.2477(3) -0.0053(3) -0.2942(2) 0.0196(7) Uani 1 d . .
P2 P 0.3399(3) -0.3144(3) -0.2204(2) 0.0192(7) Uani 1 d . .
N1 N -0.0207(28) -0.2915(21) -0.2235(15) 0.009(6) Uani 0.66(2) d PDU 1
O1 O 0.0021(15) -0.3783(13) -0.2719(10) 0.058(5) Uani 0.66(2) d PD 1
O2 O -0.1262(16) -0.2613(13) -0.1573(9) 0.054(5) Uani 0.66(2) d PD 1
Cl1 Cl -0.0290(24) -0.3144(17) -0.2180(12) 0.031(6) Uiso 0.34(2) d P 2
N2 N -0.1063(10) -0.0250(8) -0.2750(6) 0.020(2) Uani 1 d D .
O3 O -0.1745(9) -0.0232(7) -0.3410(5) 0.036(2) Uani 1 d D .
O4 O -0.1709(9) 0.0513(7) -0.2109(5) 0.039(2) Uani 1 d D .
C1 C 0.4422(12) -0.0484(10) -0.3777(7) 0.025(3) Uani 1 d . .
H1A H 0.4204(12) -0.0041(10) -0.4379(7) 0.029 Uiso 1 calc R .
H1B H 0.5201(12) -0.0128(10) -0.3552(7) 0.029 Uiso 1 calc R .
C2 C 0.5266(13) -0.1921(10) -0.3957(7) 0.024(3) Uani 1 d . .
H2A H 0.4422(13) -0.2336(10) -0.4011(7) 0.029 Uiso 1 calc R .
H2B H 0.6007(13) -0.1999(10) -0.4562(7) 0.029 Uiso 1 calc R .
C3 C 0.6234(12) -0.2655(11) -0.3232(7) 0.030(3) Uani 1 d . .
H3A H 0.7115(12) -0.2266(11) -0.3204(7) 0.037 Uiso 1 calc R .
H3B H 0.6764(12) -0.3553(11) -0.3437(7) 0.037 Uiso 1 calc R .
C4 C 0.5302(12) -0.2701(10) -0.2269(7) 0.024(3) Uani 1 d . .
H4A H 0.5026(12) -0.1842(10) -0.1994(7) 0.029 Uiso 1 calc R .
H4B H 0.6022(12) -0.3333(10) -0.1886(7) 0.029 Uiso 1 calc R .
C11 C 0.2826(13) 0.0509(10) -0.1876(7) 0.024(3) Uani 1 d . .
C12 C 0.4240(14) 0.0817(11) -0.1822(8) 0.036(3) Uani 1 d . .
H12A H 0.5079(14) 0.0728(11) -0.2348(8) 0.043 Uiso 1 calc R .
C13 C 0.4420(14) 0.1250(12) -0.1009(8) 0.041(3) Uani 1 d . .
H13A H 0.5398(14) 0.1443(12) -0.0970(8) 0.049 Uiso 1 calc R .
C14 C 0.3197(16) 0.1409(11) -0.0246(8) 0.039(3) Uani 1 d . .
H14A H 0.3336(16) 0.1704(11) 0.0318(8) 0.046 Uiso 1 calc R .
C15 C 0.1762(15) 0.1135(11) -0.0305(8) 0.036(3) Uani 1 d . .
H15A H 0.0901(15) 0.1262(11) 0.0212(8) 0.044 Uiso 1 calc R .
C16 C 0.1605(13) 0.0688(11) -0.1105(7) 0.030(3) Uani 1 d . .
H16A H 0.0628(13) 0.0489(11) -0.1141(7) 0.036 Uiso 1 calc R .
C21 C 0.1300(12) 0.1373(10) -0.3523(7) 0.021(3) Uani 1 d . .
C22 C 0.0872(13) 0.2609(10) -0.3164(8) 0.029(3) Uani 1 d . .
H22A H 0.1157(13) 0.2730(10) -0.2588(8) 0.035 Uiso 1 calc R .
C23 C 0.0019(13) 0.3662(10) -0.3670(8) 0.029(3) Uani 1 d . .
H23A H -0.0286(13) 0.4503(10) -0.3427(8) 0.035 Uiso 1 calc R .
C24 C -0.0384(14) 0.3519(11) -0.4496(8) 0.036(3) Uani 1 d . .
H24A H -0.0978(14) 0.4252(11) -0.4819(8) 0.044 Uiso 1 calc R .
C25 C 0.0069(13) 0.2300(11) -0.4873(8) 0.031(3) Uani 1 d . .
H25A H -0.0179(13) 0.2192(11) -0.5462(8) 0.037 Uiso 1 calc R .
C26 C 0.0878(13) 0.1264(10) -0.4376(7) 0.025(3) Uani 1 d . .
H26A H 0.1166(13) 0.0429(10) -0.4625(7) 0.031 Uiso 1 calc R .
C31 C 0.2874(12) -0.3614(10) -0.0984(7) 0.021(3) Uani 1 d . .
C32 C 0.2845(12) -0.2792(10) -0.0307(7) 0.026(3) Uani 1 d . .
H32A H 0.3165(12) -0.2032(10) -0.0472(7) 0.031 Uiso 1 calc R .
C33 C 0.2339(14) -0.3091(11) 0.0627(8) 0.034(3) Uani 1 d . .
H33A H 0.2349(14) -0.2544(11) 0.1098(8) 0.041 Uiso 1 calc R .
C34 C 0.1844(13) -0.4137(12) 0.0859(8) 0.035(3) Uani 1 d . .
H34A H 0.1455(13) -0.4305(12) 0.1491(8) 0.042 Uiso 1 calc R .
C35 C 0.1891(14) -0.4983(12) 0.0187(8) 0.042(3) Uani 1 d . .
H35A H 0.1585(14) -0.5748(12) 0.0362(8) 0.051 Uiso 1 calc R .
C36 C 0.2386(13) -0.4707(10) -0.0742(7) 0.023(3) Uani 1 d . .
H36A H 0.2390(13) -0.5267(10) -0.1208(7) 0.028 Uiso 1 calc R .
C41 C 0.4087(12) -0.4632(9) -0.2850(7) 0.018(2) Uani 1 d . .
C42 C 0.3490(13) -0.4729(11) -0.3638(8) 0.031(3) Uani 1 d . .
H42A H 0.2658(13) -0.4023(11) -0.3840(8) 0.037 Uiso 1 calc R .
C43 C 0.4095(14) -0.5851(11) -0.4142(8) 0.035(3) Uani 1 d . .
H43A H 0.3669(14) -0.5916(11) -0.4683(8) 0.042 Uiso 1 calc R .
C44 C 0.5293(13) -0.6857(11) -0.3860(8) 0.030(3) Uani 1 d . .
H44A H 0.5694(13) -0.7623(11) -0.4208(8) 0.036 Uiso 1 calc R .
C45 C 0.5941(13) -0.6794(11) -0.3082(8) 0.034(3) Uani 1 d . .
H45A H 0.6806(13) -0.7492(11) -0.2903(8) 0.041 Uiso 1 calc R .
C46 C 0.5296(13) -0.5679(10) -0.2565(7) 0.029(3) Uani 1 d . .
H46A H 0.5690(13) -0.5634(10) -0.2008(7) 0.034 Uiso 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 0.0172(2) 0.0155(2) 0.0213(2) 0.0011(2) -0.0034(2) -0.0052(2)
P1 0.020(2) 0.015(2) 0.024(2) 0.0021(13) -0.0026(13) -0.0074(14)
P2 0.017(2) 0.015(2) 0.026(2) -0.0015(13) -0.0042(13) -0.0037(13)
N1 0.006(7) 0.007(8) 0.017(8) -0.002(5) -0.007(5) -0.001(5)
O1 0.047(10) 0.048(10) 0.083(13) -0.022(9) 0.005(8) -0.024(8)
O2 0.065(11) 0.059(11) 0.045(10) -0.003(8) 0.017(8) -0.042(9)
N2 0.024(6) 0.022(6) 0.019(5) -0.002(4) 0.002(4) -0.016(5)
O3 0.037(5) 0.032(5) 0.040(5) 0.004(4) -0.012(4) -0.012(4)
O4 0.032(5) 0.035(5) 0.047(5) -0.010(4) -0.011(4) -0.001(4)
C1 0.023(6) 0.018(6) 0.027(6) 0.008(5) 0.010(5) -0.007(5)
C2 0.022(7) 0.028(7) 0.021(6) -0.002(5) 0.004(5) -0.010(6)
C3 0.010(6) 0.026(7) 0.045(8) 0.006(6) 0.006(5) 0.001(5)
C4 0.022(6) 0.021(6) 0.034(7) -0.007(5) -0.009(5) -0.008(5)
C11 0.028(7) 0.018(6) 0.028(7) 0.003(5) -0.010(5) -0.005(5)
C12 0.031(7) 0.051(9) 0.034(7) -0.006(6) 0.002(6) -0.027(7)
C13 0.028(7) 0.050(9) 0.050(9) -0.020(7) -0.012(6) -0.011(7)
C14 0.054(9) 0.038(8) 0.027(7) -0.016(6) -0.021(6) -0.007(7)
C15 0.037(8) 0.035(8) 0.035(7) -0.006(6) -0.011(6) -0.004(6)
C16 0.028(7) 0.041(8) 0.027(7) -0.003(6) -0.009(5) -0.017(6)
C21 0.027(6) 0.012(6) 0.023(6) 0.003(5) 0.005(5) -0.010(5)
C22 0.032(7) 0.024(7) 0.035(7) 0.000(6) -0.008(6) -0.013(6)
C23 0.036(7) 0.012(6) 0.042(8) 0.001(5) -0.009(6) -0.010(6)
C24 0.041(8) 0.027(8) 0.044(8) 0.014(6) -0.022(6) -0.009(6)
C25 0.035(7) 0.032(8) 0.033(7) 0.017(6) -0.024(6) -0.014(6)
C26 0.030(7) 0.016(6) 0.029(7) -0.005(5) -0.008(5) 0.000(5)
C31 0.026(6) 0.020(6) 0.019(6) 0.004(5) -0.005(5) -0.009(5)
C32 0.029(7) 0.019(6) 0.029(7) 0.006(5) -0.001(5) -0.012(5)
C33 0.039(8) 0.029(8) 0.035(8) -0.005(6) -0.011(6) -0.007(6)
C34 0.031(7) 0.035(8) 0.030(7) 0.000(6) -0.004(6) 0.001(6)
C35 0.048(9) 0.037(8) 0.045(8) 0.013(7) -0.005(7) -0.024(7)
C36 0.035(7) 0.024(7) 0.014(6) -0.004(5) -0.004(5) -0.012(6)
C41 0.020(6) 0.012(6) 0.022(6) -0.001(5) -0.002(5) -0.007(5)
C42 0.029(7) 0.021(7) 0.039(7) -0.001(6) -0.006(6) -0.002(5)
C43 0.036(8) 0.029(8) 0.046(8) -0.009(6) -0.014(6) -0.014(6)
C44 0.032(7) 0.015(6) 0.037(7) 0.006(5) -0.007(6) 0.002(6)
C45 0.025(7) 0.023(7) 0.041(8) 0.003(6) -0.008(6) 0.012(6)
C46 0.029(7) 0.025(7) 0.029(7) 0.004(5) -0.010(5) -0.001(6)

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

loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Pt1 N2 2.089(9) . ?
Pt1 N1 2.13(2) . ?
Pt1 P1 2.265(3) . ?
Pt1 P2 2.271(3) . ?
Pt1 Cl1 2.40(2) . ?
P1 C21 1.818(10) . ?
P1 C11 1.829(10) . ?
P1 C1 1.855(9) . ?
P2 C41 1.823(10) . ?
P2 C31 1.833(10) . ?
P2 C4 1.847(10) . ?
N1 O1 1.17(2) . ?
N1 O2 1.20(2) . ?
N2 O3 1.218(9) . ?
N2 O4 1.239(9) . ?
C1 C2 1.532(13) . ?
C2 C3 1.499(13) . ?
C3 C4 1.501(13) . ?
C11 C16 1.385(14) . ?
C11 C12 1.388(14) . ?
C12 C13 1.366(14) . ?
C13 C14 1.38(2) . ?
C14 C15 1.39(2) . ?
C15 C16 1.350(14) . ?
C21 C26 1.388(13) . ?
C21 C22 1.400(13) . ?
C22 C23 1.397(14) . ?
C23 C24 1.352(14) . ?
C24 C25 1.392(15) . ?
C25 C26 1.364(14) . ?
C31 C36 1.379(14) . ?
C31 C32 1.381(13) . ?
C32 C33 1.403(14) . ?
C33 C34 1.334(15) . ?
C34 C35 1.388(15) . ?
C35 C36 1.389(14) . ?
C41 C42 1.373(13) . ?
C41 C46 1.388(13) . ?
C42 C43 1.387(14) . ?
C43 C44 1.356(14) . ?
C44 C45 1.374(14) . ?
C45 C46 1.392(14) . ?

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
N2 Pt1 N1 84.6(7) . . ?
N2 Pt1 P1 91.3(2) . . ?
N1 Pt1 P1 175.5(5) . . ?
N2 Pt1 P2 170.6(2) . . ?
N1 Pt1 P2 88.9(7) . . ?
P1 Pt1 P2 94.95(11) . . ?
N2 Pt1 Cl1 86.7(5) . . ?
P1 Pt1 Cl1 177.2(4) . . ?
P2 Pt1 Cl1 86.8(5) . . ?
C21 P1 C11 106.0(5) . . ?
C21 P1 C1 100.7(5) . . ?
C11 P1 C1 109.3(5) . . ?
C21 P1 Pt1 113.2(3) . . ?
C11 P1 Pt1 110.0(4) . . ?
C1 P1 Pt1 116.9(3) . . ?
C41 P2 C31 106.1(5) . . ?
C41 P2 C4 102.8(5) . . ?
C31 P2 C4 105.1(5) . . ?
C41 P2 Pt1 116.9(3) . . ?
C31 P2 Pt1 107.4(3) . . ?
C4 P2 Pt1 117.5(4) . . ?
O1 N1 O2 126.5(23) . . ?
O1 N1 Pt1 119.4(15) . . ?
O2 N1 Pt1 113.9(14) . . ?
O3 N2 O4 121.0(9) . . ?
O3 N2 Pt1 122.9(7) . . ?
O4 N2 Pt1 116.1(7) . . ?
C2 C1 P1 117.4(7) . . ?
C3 C2 C1 115.5(9) . . ?
C2 C3 C4 116.4(8) . . ?
C3 C4 P2 114.7(7) . . ?
C16 C11 C12 118.7(10) . . ?
C16 C11 P1 118.8(8) . . ?
C12 C11 P1 122.4(8) . . ?
C13 C12 C11 119.7(10) . . ?
C12 C13 C14 120.7(11) . . ?
C13 C14 C15 119.7(10) . . ?
C16 C15 C14 119.2(11) . . ?
C15 C16 C11 121.9(11) . . ?
C26 C21 C22 117.9(10) . . ?
C26 C21 P1 119.8(8) . . ?
C22 C21 P1 122.2(8) . . ?
C23 C22 C21 118.7(10) . . ?
C24 C23 C22 121.8(10) . . ?
C23 C24 C25 120.2(11) . . ?
C26 C25 C24 118.3(10) . . ?
C25 C26 C21 123.1(10) . . ?
C36 C31 C32 120.1(9) . . ?
C36 C31 P2 121.3(8) . . ?
C32 C31 P2 118.4(8) . . ?
C31 C32 C33 119.3(10) . . ?
C34 C33 C32 120.5(11) . . ?
C33 C34 C35 120.8(11) . . ?
C34 C35 C36 119.6(11) . . ?
C31 C36 C35 119.6(10) . . ?
C42 C41 C46 118.8(9) . . ?
C42 C41 P2 121.6(8) . . ?
C46 C41 P2 119.5(8) . . ?
C41 C42 C43 120.4(11) . . ?
C44 C43 C42 119.9(11) . . ?
C43 C44 C45 121.5(11) . . ?
C44 C45 C46 118.2(10) . . ?
C41 C46 C45 121.0(10) . . ?

data_[Co(PMe3)4][BF4]

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C6.86 H20.57 B0.57 Co0.57 F2.29 P2.29'
_chemical_formula_weight          257.16

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'
 'F'  'F'   0.0171   0.0103
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B'  'B'   0.0013   0.0007
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            cubic
_symmetry_space_group_name_H-M    P2(1)3

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

_cell_length_a                    13.2859(6)
_cell_length_b                    13.2859(6)
_cell_length_c                    13.2859(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      2345.16(18)
_cell_formula_units_Z             7
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     87
_cell_measurement_theta_min       5
_cell_measurement_theta_max       50

_exptl_crystal_description        ?
_exptl_crystal_colour             ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.275
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              944
_exptl_absorpt_coefficient_mu     1.027
_exptl_absorpt_correction_type    'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min   0.772
_exptl_absorpt_correction_T_max   0.862
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(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        'Siemens SMART Area Detector'
_diffrn_measurement_method        '\w rotation with narrow frame'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             15447
_diffrn_reflns_av_R_equivalents   0.0459
_diffrn_reflns_av_sigmaI/netI     0.0269
_diffrn_reflns_limit_h_min        -17
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        10
_diffrn_reflns_theta_min          2.17
_diffrn_reflns_theta_max          27.50
_reflns_number_total              1814
_reflns_number_gt                 1459
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'SMART (Siemens, 1995b)'
_computing_cell_refinement        'SAINT (Siemens, 1995b)'
_computing_data_reduction         'SAINT (Siemens, 1995b)'
_computing_structure_solution     'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement   'SHELXTL (Siemens, 1995a)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1995a)'
_computing_publication_material   'SHELXTL (Siemens, 1995a)'

_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^)+(0.0444P)^2^+0.0000P] whereP=(Max(Fo^2^,0)+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_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.01(2)
_refine_ls_number_reflns          1814
_refine_ls_number_parameters      84
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0443
_refine_ls_R_factor_gt            0.0311
_refine_ls_wR_factor_ref          0.0728
_refine_ls_wR_factor_gt           0.0685
_refine_ls_goodness_of_fit_ref    0.971
_refine_ls_restrained_S_all       0.971
_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
Co1 Co 0.20846(2) 0.20846(2) 0.20846(2) 0.04590(15) Uani 1 3 d S . .
P1 P 0.27485(5) 0.05759(5) 0.17676(5) 0.05242(18) Uani 1 1 d . . .
C3 C 0.2127(3) -0.0257(2) 0.0859(2) 0.0735(8) Uani 1 1 d . . .
H3A H 0.1436 -0.0349 0.1049 0.110 Uiso 1 1 calc R . .
H3B H 0.2462 -0.0897 0.0851 0.110 Uiso 1 1 calc R . .
H3C H 0.2158 0.0039 0.0200 0.110 Uiso 1 1 calc R . .
C2 C 0.2896(4) -0.0280(3) 0.2831(2) 0.1159(16) Uani 1 1 d . . .
H2A H 0.2258 -0.0371 0.3158 0.174 Uiso 1 1 calc R . .
H2B H 0.3370 -0.0002 0.3301 0.174 Uiso 1 1 calc R . .
H2C H 0.3138 -0.0919 0.2595 0.174 Uiso 1 1 calc R . .
C1 C 0.4016(2) 0.0574(3) 0.1251(3) 0.0841(10) Uani 1 1 d . . .
H1A H 0.4468 0.0887 0.1720 0.126 Uiso 1 1 calc R . .
H1B H 0.4023 0.0942 0.0629 0.126 Uiso 1 1 calc R . .
H1C H 0.4226 -0.0106 0.1130 0.126 Uiso 1 1 calc R . .
P2 P 0.30562(5) 0.30562(5) 0.30562(5) 0.0631(3) Uani 1 3 d S . .
C4 C 0.4195(3) 0.3541(4) 0.2481(4) 0.1181(16) Uani 1 1 d . . .
H4A H 0.4022 0.3952 0.1913 0.177 Uiso 1 1 calc R . .
H4B H 0.4609 0.2990 0.2264 0.177 Uiso 1 1 calc R . .
H4C H 0.4558 0.3939 0.2964 0.177 Uiso 1 1 calc R . .
B1 B 0.3428(3) -0.3428(3) 0.1572(3) 0.0754(17) Uani 1 3 d S . .
F1 F 0.3818(6) -0.3456(5) 0.2475(4) 0.152(3) Uani 0.726(14) 1 d P A 1
F2 F 0.4013(3) -0.4013(3) 0.0987(3) 0.195(6) Uani 0.726(14) 3 d SP A 1
F2' F 0.2806(8) -0.2806(8) 0.2194(8) 0.207(16) Uani 0.274(14) 3 d SP A 2
F3 F 0.2851(17) -0.4121(12) 0.1277(12) 0.209(13) Uani 0.274(14) 1 d P A 2

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
Co1 0.04590(15) 0.04590(15)
0.04590(15) -0.00351(13) -0.00351(13) -0.00351(13)
P1 0.0589(4) 0.0568(4) 0.0416(3) 0.0069(3) 0.0019(3) 0.0113(3)
C3 0.0775(19) 0.0578(16) 0.0850(19) -0.0135(14) -0.0011(17) 0.0091(16)
C2 0.209(5) 0.084(2) 0.0549(16) 0.0200(17) 0.016(3) 0.066(3)
C1 0.0551(17) 0.093(2) 0.104(3) -0.0097(19) 0.0039(18) 0.0175(17)
P2 0.0631(3) 0.0631(3) 0.0631(3) -0.0106(3) -0.0106(3) -0.0106(3)
C4 0.084(3) 0.126(3) 0.144(4) -0.022(3) 0.006(2) -0.057(2)
B1 0.0754(17) 0.0754(17) 0.0754(17) 0.002(2) -0.002(2) -0.002(2)
F1 0.214(8) 0.167(5) 0.075(3) -0.010(3) -0.054(3) -0.024(5)
F2 0.195(6) 0.195(6) 0.195(6) -0.065(4) 0.065(4) 0.065(4)
F2' 0.207(16) 0.207(16) 0.207(16) -0.074(9) 0.074(9) 0.074(9)
F3 0.40(3) 0.107(10) 0.122(10) 0.020(7) -0.149(15) -0.127(15)

_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
Co1 P1 2.2300(7) . ?
Co1 P1 2.2300(7) 5 ?
Co1 P1 2.2301(7) 9 ?
Co1 P2 2.2357(13) . ?
P1 C1 1.819(3) . ?
P1 C2 1.825(3) . ?
P1 C3 1.834(3) . ?
P2 C4 1.814(4) 5 ?
P2 C4 1.814(4) 9 ?
P2 C4 1.814(4) . ?
B1 F3 1.260(12) 7 ?
B1 F3 1.260(12) 10_545 ?
B1 F3 1.260(12) . ?
B1 F1 1.308(5) 10_545 ?
B1 F1 1.308(5) 7 ?
B1 F1 1.308(5) . ?
B1 F2 1.347(11) . ?
B1 F2' 1.431(19) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
P1 Co1 P1 105.09(2) . 5 ?
P1 Co1 P1 105.09(2) . 9 ?
P1 Co1 P1 105.09(2) 5 9 ?
P1 Co1 P2 113.56(2) . . ?
P1 Co1 P2 113.56(2) 5 . ?
P1 Co1 P2 113.56(2) 9 . ?
C1 P1 C2 101.1(2) . . ?
C1 P1 C3 99.64(16) . . ?
C2 P1 C3 100.49(18) . . ?
C1 P1 Co1 116.01(12) . . ?
C2 P1 Co1 117.17(11) . . ?
C3 P1 Co1 119.26(10) . . ?
C4 P2 C4 101.79(17) 5 9 ?
C4 P2 C4 101.79(17) 5 . ?
C4 P2 C4 101.79(17) 9 . ?
C4 P2 Co1 116.36(14) 5 . ?
C4 P2 Co1 116.36(14) 9 . ?
C4 P2 Co1 116.36(14) . . ?
F3 B1 F3 113.9(10) 7 10_545 ?
F3 B1 F3 113.9(10) 7 . ?
F3 B1 F3 113.9(10) 10_545 . ?
F3 B1 F1 31.1(12) 7 10_545 ?
F3 B1 F1 120.4(10) 10_545 10_545 ?
F3 B1 F1 124.4(10) . 10_545 ?
F3 B1 F1 120.4(10) 7 7 ?
F3 B1 F1 124.4(10) 10_545 7 ?
F3 B1 F1 31.1(12) . 7 ?
F1 B1 F1 112.3(4) 10_545 7 ?
F3 B1 F1 124.4(10) 7 . ?
F3 B1 F1 31.1(12) 10_545 . ?
F3 B1 F1 120.4(10) . . ?
F1 B1 F1 112.3(4) 10_545 . ?
F1 B1 F1 112.3(4) 7 . ?
F3 B1 F2 75.5(12) 7 . ?
F3 B1 F2 75.5(12) 10_545 . ?
F3 B1 F2 75.5(12) . . ?
F1 B1 F2 106.5(5) 10_545 . ?
F1 B1 F2 106.5(5) 7 . ?
F1 B1 F2 106.5(5) . . ?
F3 B1 F2' 104.5(12) 7 . ?
F3 B1 F2' 104.5(12) 10_545 . ?
F3 B1 F2' 104.5(12) . . ?
F1 B1 F2' 73.5(5) 10_545 . ?
F1 B1 F2' 73.5(5) 7 . ?
F1 B1 F2' 73.5(5) . . ?
F2 B1 F2' 180.0(14) . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.234
_refine_diff_density_min   -0.161
_refine_diff_density_rms    0.036

#=END