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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_Pt3I2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H70 Cl I2 P5 Pt3'
_chemical_formula_sum            'C84 H70 Cl I2 P5 Pt3'
_chemical_formula_weight         2108.77
_chemical_absolute_configuration ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   16.602(5)
_cell_length_b                   23.443(5)
_cell_length_c                   19.131(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.974(5)
_cell_angle_gamma                90.00
_cell_volume                     7436(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    106318
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      30.034

_exptl_crystal_description       prism
_exptl_crystal_colour            'Dark red'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4024
_exptl_absorpt_coefficient_mu    6.649
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21659
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         30.00
_reflns_number_total             21658
_reflns_number_gt                16367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21658
_refine_ls_number_parameters     856
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_restrained_S_all      0.846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.270705(12) 0.569644(7) 0.296835(9) 0.01887(5) Uani 1 1 d . . .
Pt2 Pt 0.299467(11) 0.451554(7) 0.317303(9) 0.01669(4) Uani 1 1 d . . .
Pt3 Pt 0.260011(11) 0.496053(7) 0.179236(9) 0.01800(5) Uani 1 1 d . . .
I1 I 0.14125(2) 0.576585(14) 0.173642(17) 0.02944(8) Uani 1 1 d . . .
I2 I 0.40721(2) 0.601139(14) 0.233803(18) 0.02887(8) Uani 1 1 d . . .
Cl1 Cl -0.18438(13) 0.47524(8) 0.23157(11) 0.0654(5) Uani 1 1 d . . .
P1 P 0.24205(8) 0.65827(5) 0.33599(7) 0.0222(3) Uani 1 1 d . . .
P2 P 0.31735(8) 0.37325(5) 0.38528(6) 0.0200(2) Uani 1 1 d . . .
P3 P 0.24207(8) 0.48312(5) 0.06287(6) 0.0199(2) Uani 1 1 d . . .
P4 P 0.22861(8) 0.51391(5) 0.38097(6) 0.0188(2) Uani 1 1 d . . .
P5 P 0.34081(8) 0.42427(5) 0.21128(6) 0.0178(2) Uani 1 1 d . . .
C1 C 0.1531(3) 0.6635(2) 0.3887(3) 0.0247(10) Uani 1 1 d . . .
C2 C 0.0861(3) 0.6323(2) 0.3669(3) 0.0300(11) Uani 1 1 d . . .
H2 H 0.0895 0.6059 0.3295 0.036 Uiso 1 1 calc . . .
C3 C 0.0136(4) 0.6389(3) 0.3990(3) 0.0416(14) Uani 1 1 d . . .
H3 H -0.0323 0.6175 0.3829 0.050 Uiso 1 1 calc . . .
C4 C 0.0080(4) 0.6764(3) 0.4543(4) 0.0478(16) Uani 1 1 d . . .
H4 H -0.0416 0.6810 0.4761 0.057 Uiso 1 1 calc . . .
C5 C 0.0752(4) 0.7072(3) 0.4775(3) 0.0436(15) Uani 1 1 d . . .
H5 H 0.0719 0.7328 0.5157 0.052 Uiso 1 1 calc . . .
C6 C 0.1474(4) 0.7007(2) 0.4450(3) 0.0354(13) Uani 1 1 d . . .
H6 H 0.1934 0.7218 0.4613 0.042 Uiso 1 1 calc . . .
C7 C 0.3226(3) 0.6930(2) 0.3879(3) 0.0276(11) Uani 1 1 d . . .
C8 C 0.3389(3) 0.6787(2) 0.4582(3) 0.0323(12) Uani 1 1 d . . .
H8 H 0.3063 0.6511 0.4794 0.039 Uiso 1 1 calc . . .
C9 C 0.4009(4) 0.7037(3) 0.4972(3) 0.0418(15) Uani 1 1 d . . .
H9 H 0.4097 0.6939 0.5452 0.050 Uiso 1 1 calc . . .
C10 C 0.4499(4) 0.7425(3) 0.4675(4) 0.0484(17) Uani 1 1 d . . .
H10 H 0.4929 0.7598 0.4946 0.058 Uiso 1 1 calc . . .
C11 C 0.4364(4) 0.7564(3) 0.3979(4) 0.0513(18) Uani 1 1 d . . .
H11 H 0.4710 0.7829 0.3768 0.062 Uiso 1 1 calc . . .
C12 C 0.3729(4) 0.7323(2) 0.3581(3) 0.0366(13) Uani 1 1 d . . .
H12 H 0.3639 0.7428 0.3104 0.044 Uiso 1 1 calc . . .
C13 C 0.2150(3) 0.7124(2) 0.2688(3) 0.0280(11) Uani 1 1 d . . .
C14 C 0.1649(5) 0.7582(3) 0.2842(3) 0.0471(17) Uani 1 1 d . . .
H14 H 0.1450 0.7615 0.3296 0.057 Uiso 1 1 calc . . .
C15 C 0.1441(5) 0.7986(3) 0.2338(4) 0.062(2) Uani 1 1 d . . .
H15 H 0.1108 0.8299 0.2450 0.074 Uiso 1 1 calc . . .
C16 C 0.1718(5) 0.7936(3) 0.1673(4) 0.0545(19) Uani 1 1 d . . .
H16 H 0.1567 0.8211 0.1325 0.065 Uiso 1 1 calc . . .
C17 C 0.2207(5) 0.7494(3) 0.1513(3) 0.0501(18) Uani 1 1 d . . .
H17 H 0.2406 0.7467 0.1057 0.060 Uiso 1 1 calc . . .
C18 C 0.2418(4) 0.7080(2) 0.2010(3) 0.0385(14) Uani 1 1 d . . .
H18 H 0.2746 0.6767 0.1889 0.046 Uiso 1 1 calc . . .
C19 C 0.3440(3) 0.3839(2) 0.4789(2) 0.0252(11) Uani 1 1 d . . .
C20 C 0.2823(4) 0.3986(2) 0.5232(3) 0.0303(12) Uani 1 1 d . . .
H20 H 0.2281 0.4022 0.5051 0.036 Uiso 1 1 calc . . .
C21 C 0.3017(4) 0.4079(2) 0.5941(3) 0.0383(14) Uani 1 1 d . . .
H21 H 0.2603 0.4177 0.6244 0.046 Uiso 1 1 calc . . .
C22 C 0.3802(4) 0.4030(2) 0.6210(3) 0.0407(15) Uani 1 1 d . . .
H22 H 0.3924 0.4091 0.6694 0.049 Uiso 1 1 calc . . .
C23 C 0.4405(4) 0.3893(2) 0.5776(3) 0.0371(14) Uani 1 1 d . . .
H23 H 0.4946 0.3862 0.5961 0.045 Uiso 1 1 calc . . .
C24 C 0.4228(3) 0.3798(2) 0.5066(3) 0.0312(12) Uani 1 1 d . . .
H24 H 0.4649 0.3703 0.4768 0.037 Uiso 1 1 calc . . .
C25 C 0.2275(3) 0.3289(2) 0.3878(3) 0.0241(10) Uani 1 1 d . . .
C26 C 0.1634(3) 0.3382(2) 0.3392(3) 0.0313(12) Uani 1 1 d . . .
H26 H 0.1666 0.3678 0.3055 0.038 Uiso 1 1 calc . . .
C27 C 0.0951(4) 0.3045(3) 0.3400(3) 0.0410(14) Uani 1 1 d . . .
H27 H 0.0514 0.3112 0.3070 0.049 Uiso 1 1 calc . . .
C28 C 0.0897(4) 0.2610(3) 0.3885(4) 0.0437(15) Uani 1 1 d . . .
H28 H 0.0430 0.2377 0.3884 0.052 Uiso 1 1 calc . . .
C29 C 0.1527(4) 0.2518(2) 0.4370(3) 0.0381(14) Uani 1 1 d . . .
H29 H 0.1489 0.2222 0.4707 0.046 Uiso 1 1 calc . . .
C30 C 0.2208(3) 0.2851(2) 0.4371(3) 0.0300(12) Uani 1 1 d . . .
H30 H 0.2638 0.2784 0.4708 0.036 Uiso 1 1 calc . . .
C31 C 0.3973(3) 0.32571(19) 0.3566(2) 0.0194(9) Uani 1 1 d . . .
C32 C 0.3859(3) 0.2669(2) 0.3465(3) 0.0288(11) Uani 1 1 d . . .
H32 H 0.3360 0.2497 0.3564 0.035 Uiso 1 1 calc . . .
C33 C 0.4480(4) 0.2341(2) 0.3218(3) 0.0316(12) Uani 1 1 d . . .
H33 H 0.4398 0.1944 0.3146 0.038 Uiso 1 1 calc . . .
C34 C 0.5204(4) 0.2576(2) 0.3078(3) 0.0319(12) Uani 1 1 d . . .
H34 H 0.5625 0.2344 0.2919 0.038 Uiso 1 1 calc . . .
C35 C 0.5324(3) 0.3164(2) 0.3171(3) 0.0303(12) Uani 1 1 d . . .
H35 H 0.5826 0.3333 0.3074 0.036 Uiso 1 1 calc . . .
C36 C 0.4700(3) 0.3496(2) 0.3407(2) 0.0241(10) Uani 1 1 d . . .
H36 H 0.4775 0.3895 0.3459 0.029 Uiso 1 1 calc . . .
C37 C 0.1464(3) 0.4489(2) 0.0344(3) 0.0244(10) Uani 1 1 d . . .
C38 C 0.0870(3) 0.4427(2) 0.0813(3) 0.0292(11) Uani 1 1 d . . .
H38 H 0.0961 0.4560 0.1279 0.035 Uiso 1 1 calc . . .
C39 C 0.0140(4) 0.4175(3) 0.0614(3) 0.0457(16) Uani 1 1 d . . .
H39 H -0.0267 0.4138 0.0942 0.055 Uiso 1 1 calc . . .
C40 C 0.0004(4) 0.3977(3) -0.0059(3) 0.0458(16) Uani 1 1 d . . .
H40 H -0.0497 0.3804 -0.0198 0.055 Uiso 1 1 calc . . .
C41 C 0.0608(4) 0.4032(3) -0.0537(3) 0.0426(15) Uani 1 1 d . . .
H41 H 0.0517 0.3897 -0.1003 0.051 Uiso 1 1 calc . . .
C42 C 0.1332(3) 0.4282(2) -0.0337(3) 0.0320(12) Uani 1 1 d . . .
H42 H 0.1744 0.4313 -0.0662 0.038 Uiso 1 1 calc . . .
C43 C 0.3165(3) 0.4423(2) 0.0160(2) 0.0202(9) Uani 1 1 d . . .
C44 C 0.3114(3) 0.3829(2) 0.0088(3) 0.0276(11) Uani 1 1 d . . .
H44 H 0.2673 0.3631 0.0272 0.033 Uiso 1 1 calc . . .
C45 C 0.3697(4) 0.3527(2) -0.0247(3) 0.0310(12) Uani 1 1 d . . .
H45 H 0.3661 0.3123 -0.0280 0.037 Uiso 1 1 calc . . .
C46 C 0.4336(4) 0.3810(2) -0.0537(3) 0.0338(12) Uani 1 1 d . . .
H46 H 0.4732 0.3601 -0.0771 0.041 Uiso 1 1 calc . . .
C47 C 0.4390(3) 0.4398(2) -0.0483(3) 0.0307(12) Uani 1 1 d . . .
H47 H 0.4820 0.4595 -0.0686 0.037 Uiso 1 1 calc . . .
C48 C 0.3816(3) 0.4699(2) -0.0133(3) 0.0276(11) Uani 1 1 d . . .
H48 H 0.3865 0.5101 -0.0091 0.033 Uiso 1 1 calc . . .
C49 C 0.2452(3) 0.5522(2) 0.0180(3) 0.0256(11) Uani 1 1 d . . .
C50 C 0.2970(4) 0.5931(2) 0.0473(3) 0.0348(13) Uani 1 1 d . . .
H50 H 0.3271 0.5850 0.0898 0.042 Uiso 1 1 calc . . .
C51 C 0.3054(4) 0.6458(2) 0.0152(4) 0.0480(18) Uani 1 1 d . . .
H51 H 0.3408 0.6738 0.0356 0.058 Uiso 1 1 calc . . .
C52 C 0.2617(4) 0.6569(2) -0.0465(4) 0.0497(19) Uani 1 1 d . . .
H52 H 0.2677 0.6926 -0.0692 0.060 Uiso 1 1 calc . . .
C53 C 0.2097(4) 0.6171(3) -0.0754(3) 0.0486(17) Uani 1 1 d . . .
H53 H 0.1792 0.6260 -0.1173 0.058 Uiso 1 1 calc . . .
C54 C 0.2006(4) 0.5632(2) -0.0442(3) 0.0355(13) Uani 1 1 d . . .
H54 H 0.1652 0.5354 -0.0648 0.043 Uiso 1 1 calc . . .
C55 C 0.1271(3) 0.48812(19) 0.3850(3) 0.0237(10) Uani 1 1 d . . .
C56 C 0.0904(3) 0.4695(2) 0.4455(3) 0.0313(12) Uani 1 1 d . . .
H56 H 0.1175 0.4746 0.4900 0.038 Uiso 1 1 calc . . .
C57 C 0.0147(4) 0.4437(3) 0.4410(3) 0.0413(15) Uani 1 1 d . . .
H57 H -0.0094 0.4312 0.4823 0.050 Uiso 1 1 calc . . .
C58 C -0.0253(4) 0.4363(3) 0.3764(4) 0.0457(16) Uani 1 1 d . . .
H58 H -0.0774 0.4193 0.3733 0.055 Uiso 1 1 calc . . .
C59 C 0.0102(4) 0.4534(3) 0.3169(3) 0.0406(14) Uani 1 1 d . . .
H59 H -0.0165 0.4469 0.2725 0.049 Uiso 1 1 calc . . .
C60 C 0.0829(3) 0.4794(2) 0.3208(3) 0.0299(11) Uani 1 1 d . . .
H60 H 0.1051 0.4923 0.2789 0.036 Uiso 1 1 calc . . .
C61 C 0.2672(3) 0.53467(19) 0.4682(2) 0.0220(10) Uani 1 1 d . . .
C62 C 0.3498(3) 0.5285(2) 0.4824(3) 0.0272(11) Uani 1 1 d . . .
H62 H 0.3823 0.5136 0.4473 0.033 Uiso 1 1 calc . . .
C63 C 0.3854(4) 0.5433(2) 0.5461(3) 0.0358(13) Uani 1 1 d . . .
H63 H 0.4419 0.5386 0.5550 0.043 Uiso 1 1 calc . . .
C64 C 0.3381(4) 0.5654(3) 0.5975(3) 0.0410(15) Uani 1 1 d . . .
H64 H 0.3619 0.5756 0.6419 0.049 Uiso 1 1 calc . . .
C65 C 0.2572(4) 0.5722(2) 0.5835(3) 0.0378(14) Uani 1 1 d . . .
H65 H 0.2250 0.5871 0.6189 0.045 Uiso 1 1 calc . . .
C66 C 0.2213(3) 0.5579(2) 0.5196(3) 0.0298(12) Uani 1 1 d . . .
H66 H 0.1651 0.5639 0.5107 0.036 Uiso 1 1 calc . . .
C67 C 0.4466(3) 0.42963(19) 0.1924(2) 0.0215(10) Uani 1 1 d . . .
C68 C 0.4784(3) 0.4046(2) 0.1323(2) 0.0260(11) Uani 1 1 d . . .
H68 H 0.4440 0.3840 0.1001 0.031 Uiso 1 1 calc . . .
C69 C 0.5588(3) 0.4102(2) 0.1208(3) 0.0295(12) Uani 1 1 d . . .
H69 H 0.5800 0.3931 0.0806 0.035 Uiso 1 1 calc . . .
C70 C 0.6091(4) 0.4402(2) 0.1670(3) 0.0345(13) Uani 1 1 d . . .
H70 H 0.6651 0.4427 0.1592 0.041 Uiso 1 1 calc . . .
C71 C 0.5785(3) 0.4667(2) 0.2246(3) 0.0301(12) Uani 1 1 d . . .
H71 H 0.6128 0.4886 0.2555 0.036 Uiso 1 1 calc . . .
C72 C 0.4977(3) 0.4611(2) 0.2368(3) 0.0272(11) Uani 1 1 d . . .
H72 H 0.4768 0.4791 0.2765 0.033 Uiso 1 1 calc . . .
C73 C 0.3061(3) 0.3541(2) 0.1801(2) 0.0228(10) Uani 1 1 d . . .
C74 C 0.2240(4) 0.3461(2) 0.1639(3) 0.0295(12) Uani 1 1 d . . .
H74 H 0.1879 0.3771 0.1688 0.035 Uiso 1 1 calc . . .
C75 C 0.1942(4) 0.2941(2) 0.1409(3) 0.0375(14) Uani 1 1 d . . .
H75 H 0.1382 0.2894 0.1300 0.045 Uiso 1 1 calc . . .
C76 C 0.2466(5) 0.2489(2) 0.1338(3) 0.0467(17) Uani 1 1 d . . .
H76 H 0.2266 0.2133 0.1164 0.056 Uiso 1 1 calc . . .
C77 C 0.3277(4) 0.2550(2) 0.1517(3) 0.0434(16) Uani 1 1 d . . .
H77 H 0.3629 0.2233 0.1479 0.052 Uiso 1 1 calc . . .
C78 C 0.3586(4) 0.3075(2) 0.1755(3) 0.0326(13) Uani 1 1 d . . .
H78 H 0.4144 0.3116 0.1883 0.039 Uiso 1 1 calc . . .
C79 C -0.1854(4) 0.5494(3) 0.2270(3) 0.0438(15) Uani 1 1 d . . .
C80 C -0.1174(5) 0.5800(3) 0.2449(4) 0.063(2) Uani 1 1 d . . .
H80 H -0.0686 0.5613 0.2595 0.076 Uiso 1 1 calc . . .
C81 C -0.1213(6) 0.6400(4) 0.2413(4) 0.071(2) Uani 1 1 d . . .
H81 H -0.0749 0.6623 0.2535 0.086 Uiso 1 1 calc . . .
C82 C -0.1919(6) 0.6659(3) 0.2204(4) 0.060(2) Uani 1 1 d . . .
H82 H -0.1951 0.7064 0.2191 0.072 Uiso 1 1 calc . . .
C83 C -0.2577(5) 0.6342(3) 0.2015(4) 0.061(2) Uani 1 1 d . . .
H83 H -0.3062 0.6530 0.1864 0.073 Uiso 1 1 calc . . .
C84 C -0.2562(4) 0.5752(3) 0.2036(4) 0.0499(17) Uani 1 1 d . . .
H84 H -0.3024 0.5533 0.1895 0.060 Uiso 1 1 calc . . .


_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 P4 2.2143(12) . ?
Pt1 P1 2.2674(13) . ?
Pt1 I2 2.7238(7) . ?
Pt1 Pt2 2.8330(6) . ?
Pt1 Pt3 2.8334(6) . ?
Pt2 P2 2.2603(12) . ?
Pt2 P5 2.2669(13) . ?
Pt2 P4 2.2700(12) . ?
Pt2 Pt3 2.8835(7) . ?
Pt3 P5 2.2184(12) . ?
Pt3 P3 2.2511(13) . ?
Pt3 I1 2.7278(6) . ?
Cl1 C79 1.741(7) . ?
P1 C7 1.816(5) . ?
P1 C1 1.835(5) . ?
P1 C13 1.845(5) . ?
P2 C25 1.820(5) . ?
P2 C31 1.838(5) . ?
P2 C19 1.839(5) . ?
P3 C49 1.834(5) . ?
P3 C43 1.834(5) . ?
P3 C37 1.836(5) . ?
P4 C55 1.796(5) . ?
P4 C61 1.823(5) . ?
P5 C67 1.816(5) . ?
P5 C73 1.834(5) . ?
C1 C2 1.377(7) . ?
C1 C6 1.394(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.387(8) . ?
C7 C8 1.398(7) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.364(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.397(8) . ?
C13 C18 1.397(7) . ?
C14 C15 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.362(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(8) . ?
C19 C20 1.406(7) . ?
C20 C21 1.395(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.370(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 C30 1.402(7) . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.378(7) . ?
C31 C32 1.402(6) . ?
C32 C33 1.388(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.374(7) . ?
C37 C42 1.399(7) . ?
C38 C39 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.376(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(8) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.401(7) . ?
C43 C44 1.402(7) . ?
C44 C45 1.384(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.385(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.387(8) . ?
C49 C54 1.393(7) . ?
C50 C51 1.392(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.368(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.405(7) . ?
C55 C60 1.411(7) . ?
C56 C57 1.393(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.368(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.352(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.386(7) . ?
C61 C62 1.392(7) . ?
C62 C63 1.370(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.365(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.382(7) . ?
C67 C68 1.416(7) . ?
C68 C69 1.370(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.377(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.380(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.395(8) . ?
C73 C78 1.402(7) . ?
C74 C75 1.380(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.382(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.380(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.402(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.368(10) . ?
C79 C84 1.375(9) . ?
C80 C81 1.409(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.362(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.354(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.384(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?

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
P4 Pt1 P1 102.77(5) . . ?
P4 Pt1 I2 141.54(4) . . ?
P1 Pt1 I2 95.25(4) . . ?
P4 Pt1 Pt2 51.70(3) . . ?
P1 Pt1 Pt2 152.44(3) . . ?
I2 Pt1 Pt2 100.832(13) . . ?
P4 Pt1 Pt3 102.05(4) . . ?
P1 Pt1 Pt3 144.56(3) . . ?
I2 Pt1 Pt3 80.376(15) . . ?
Pt2 Pt1 Pt3 61.179(13) . . ?
P2 Pt2 P5 104.41(4) . . ?
P2 Pt2 P4 105.69(5) . . ?
P5 Pt2 P4 148.34(4) . . ?
P2 Pt2 Pt1 152.78(3) . . ?
P5 Pt2 Pt1 102.05(3) . . ?
P4 Pt2 Pt1 49.95(3) . . ?
P2 Pt2 Pt3 146.90(3) . . ?
P5 Pt2 Pt3 49.26(3) . . ?
P4 Pt2 Pt3 99.15(3) . . ?
Pt1 Pt2 Pt3 59.417(7) . . ?
P5 Pt3 P3 102.60(4) . . ?
P5 Pt3 I1 164.00(3) . . ?
P3 Pt3 I1 89.78(3) . . ?
P5 Pt3 Pt1 103.32(3) . . ?
P3 Pt3 Pt1 150.09(3) . . ?
I1 Pt3 Pt1 67.984(13) . . ?
P5 Pt3 Pt2 50.74(3) . . ?
P3 Pt3 Pt2 150.37(3) . . ?
I1 Pt3 Pt2 114.564(12) . . ?
Pt1 Pt3 Pt2 59.405(17) . . ?
C7 P1 C1 105.1(2) . . ?
C7 P1 C13 102.6(2) . . ?
C1 P1 C13 99.4(2) . . ?
C7 P1 Pt1 115.48(17) . . ?
C1 P1 Pt1 115.52(16) . . ?
C13 P1 Pt1 116.62(17) . . ?
C25 P2 C31 105.5(2) . . ?
C25 P2 C19 102.0(2) . . ?
C31 P2 C19 103.5(2) . . ?
C25 P2 Pt2 113.30(17) . . ?
C31 P2 Pt2 113.31(15) . . ?
C19 P2 Pt2 117.87(16) . . ?
C49 P3 C43 101.3(2) . . ?
C49 P3 C37 107.0(2) . . ?
C43 P3 C37 102.8(2) . . ?
C49 P3 Pt3 109.78(17) . . ?
C43 P3 Pt3 119.73(15) . . ?
C37 P3 Pt3 114.82(16) . . ?
C55 P4 C61 109.7(2) . . ?
C55 P4 Pt1 124.19(17) . . ?
C61 P4 Pt1 113.51(16) . . ?
C55 P4 Pt2 108.65(16) . . ?
C61 P4 Pt2 119.73(17) . . ?
Pt1 P4 Pt2 78.35(4) . . ?
C67 P5 C73 106.8(2) . . ?
C67 P5 Pt3 118.03(15) . . ?
C73 P5 Pt3 114.57(17) . . ?
C67 P5 Pt2 119.95(16) . . ?
C73 P5 Pt2 116.09(16) . . ?
Pt3 P5 Pt2 80.00(4) . . ?
C2 C1 C6 118.6(5) . . ?
C2 C1 P1 117.4(4) . . ?
C6 C1 P1 123.7(4) . . ?
C1 C2 C3 120.9(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.5(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C12 C7 C8 117.6(5) . . ?
C12 C7 P1 121.0(4) . . ?
C8 C7 P1 121.3(4) . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.2(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C14 C13 C18 118.3(5) . . ?
C14 C13 P1 120.5(4) . . ?
C18 C13 P1 121.2(4) . . ?
C15 C14 C13 120.6(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(6) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 119.3(5) . . ?
C24 C19 P2 122.4(4) . . ?
C20 C19 P2 118.3(4) . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 C21 120.0(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 118.6(5) . . ?
C26 C25 P2 119.4(4) . . ?
C30 C25 P2 122.0(4) . . ?
C27 C26 C25 120.1(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.7(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.8(4) . . ?
C36 C31 P2 118.3(4) . . ?
C32 C31 P2 122.9(4) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C33 C34 C35 119.7(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 121.4(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C42 119.2(5) . . ?
C38 C37 P3 119.5(4) . . ?
C42 C37 P3 121.3(4) . . ?
C37 C38 C39 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 120.0(6) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 119.5(6) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C48 C43 C44 117.7(5) . . ?
C48 C43 P3 120.5(4) . . ?
C44 C43 P3 121.8(4) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.5(5) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 119.5(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.0(5) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C43 121.5(5) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C50 C49 C54 120.5(5) . . ?
C50 C49 P3 116.9(4) . . ?
C54 C49 P3 122.5(4) . . ?
C49 C50 C51 120.7(6) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 119.0(6) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 121.3(6) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C49 C54 C53 117.7(6) . . ?
C49 C54 H54 121.1 . . ?
C53 C54 H54 121.1 . . ?
C56 C55 C60 116.3(5) . . ?
C56 C55 P4 126.0(4) . . ?
C60 C55 P4 117.2(4) . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 119.9(5) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.9(6) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 120.6(6) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C55 122.3(5) . . ?
C59 C60 H60 118.8 . . ?
C55 C60 H60 118.8 . . ?
C66 C61 C62 118.3(5) . . ?
C66 C61 P4 125.1(4) . . ?
C62 C61 P4 116.6(4) . . ?
C63 C62 C61 121.5(5) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.3(6) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 119.5(5) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 121.5(5) . . ?
C64 C65 H65 119.3 . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C61 119.9(5) . . ?
C65 C66 H66 120.1 . . ?
C61 C66 H66 120.1 . . ?
C72 C67 C68 118.5(5) . . ?
C72 C67 P5 118.9(4) . . ?
C68 C67 P5 122.5(4) . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 120.6(5) . . ?
C68 C69 H69 119.7 . . ?
C70 C69 H69 119.7 . . ?
C69 C70 C71 120.2(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 119.5(5) . . ?
C72 C71 H71 120.2 . . ?
C70 C71 H71 120.2 . . ?
C71 C72 C67 121.2(5) . . ?
C71 C72 H72 119.4 . . ?
C67 C72 H72 119.4 . . ?
C74 C73 C78 119.1(5) . . ?
C74 C73 P5 118.6(4) . . ?
C78 C73 P5 122.2(4) . . ?
C75 C74 C73 121.2(5) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 119.5(6) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C77 C76 C75 120.5(5) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 120.5(6) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C73 C78 C77 119.1(6) . . ?
C73 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
C80 C79 C84 122.1(7) . . ?
C80 C79 Cl1 120.4(6) . . ?
C84 C79 Cl1 117.5(5) . . ?
C79 C80 C81 118.5(7) . . ?
C79 C80 H80 120.8 . . ?
C81 C80 H80 120.8 . . ?
C82 C81 C80 119.7(8) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C83 C82 C81 120.2(7) . . ?
C83 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C82 C83 C84 121.9(8) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 H83 119.1 . . ?
C79 C84 C83 117.5(7) . . ?
C79 C84 H84 121.2 . . ?
C83 C84 H84 121.2 . . ?

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
P4 Pt1 Pt2 P2 -30.49(9) . . . . ?
P1 Pt1 Pt2 P2 -5.24(11) . . . . ?
I2 Pt1 Pt2 P2 119.36(8) . . . . ?
Pt3 Pt1 Pt2 P2 -168.07(8) . . . . ?
P4 Pt1 Pt2 P5 163.25(5) . . . . ?
P1 Pt1 Pt2 P5 -171.50(8) . . . . ?
I2 Pt1 Pt2 P5 -46.89(4) . . . . ?
Pt3 Pt1 Pt2 P5 25.67(4) . . . . ?
P1 Pt1 Pt2 P4 25.25(9) . . . . ?
I2 Pt1 Pt2 P4 149.86(4) . . . . ?
Pt3 Pt1 Pt2 P4 -137.58(4) . . . . ?
P4 Pt1 Pt2 Pt3 137.58(4) . . . . ?
P1 Pt1 Pt2 Pt3 162.82(8) . . . . ?
I2 Pt1 Pt2 Pt3 -72.569(16) . . . . ?
P4 Pt1 Pt3 P5 -59.19(5) . . . . ?
P1 Pt1 Pt3 P5 167.21(7) . . . . ?
I2 Pt1 Pt3 P5 81.69(4) . . . . ?
Pt2 Pt1 Pt3 P5 -26.42(3) . . . . ?
P4 Pt1 Pt3 P3 151.34(8) . . . . ?
P1 Pt1 Pt3 P3 17.74(9) . . . . ?
I2 Pt1 Pt3 P3 -67.77(7) . . . . ?
Pt2 Pt1 Pt3 P3 -175.89(7) . . . . ?
P4 Pt1 Pt3 I1 106.69(4) . . . . ?
P1 Pt1 Pt3 I1 -26.90(6) . . . . ?
I2 Pt1 Pt3 I1 -112.42(2) . . . . ?
Pt2 Pt1 Pt3 I1 139.465(12) . . . . ?
P4 Pt1 Pt3 Pt2 -32.77(4) . . . . ?
P1 Pt1 Pt3 Pt2 -166.37(6) . . . . ?
I2 Pt1 Pt3 Pt2 108.112(16) . . . . ?
P2 Pt2 Pt3 P5 -43.97(8) . . . . ?
P4 Pt2 Pt3 P5 177.54(5) . . . . ?
Pt1 Pt2 Pt3 P5 146.00(4) . . . . ?
P2 Pt2 Pt3 P3 -14.12(9) . . . . ?
P5 Pt2 Pt3 P3 29.85(8) . . . . ?
P4 Pt2 Pt3 P3 -152.61(8) . . . . ?
Pt1 Pt2 Pt3 P3 175.85(7) . . . . ?
P2 Pt2 Pt3 I1 128.54(6) . . . . ?
P5 Pt2 Pt3 I1 172.51(4) . . . . ?
P4 Pt2 Pt3 I1 -9.95(3) . . . . ?
Pt1 Pt2 Pt3 I1 -41.488(14) . . . . ?
P2 Pt2 Pt3 Pt1 170.03(6) . . . . ?
P5 Pt2 Pt3 Pt1 -146.00(4) . . . . ?
P4 Pt2 Pt3 Pt1 31.54(3) . . . . ?
P4 Pt1 P1 C7 91.5(2) . . . . ?
I2 Pt1 P1 C7 -54.3(2) . . . . ?
Pt2 Pt1 P1 C7 71.4(2) . . . . ?
Pt3 Pt1 P1 C7 -135.09(19) . . . . ?
P4 Pt1 P1 C1 -31.72(19) . . . . ?
I2 Pt1 P1 C1 -177.52(19) . . . . ?
Pt2 Pt1 P1 C1 -51.8(2) . . . . ?
Pt3 Pt1 P1 C1 101.71(19) . . . . ?
P4 Pt1 P1 C13 -147.9(2) . . . . ?
I2 Pt1 P1 C13 66.3(2) . . . . ?
Pt2 Pt1 P1 C13 -167.96(19) . . . . ?
Pt3 Pt1 P1 C13 -14.5(2) . . . . ?
P5 Pt2 P2 C25 -93.30(18) . . . . ?
P4 Pt2 P2 C25 76.79(18) . . . . ?
Pt1 Pt2 P2 C25 100.58(18) . . . . ?
Pt3 Pt2 P2 C25 -60.40(19) . . . . ?
P5 Pt2 P2 C31 26.84(18) . . . . ?
P4 Pt2 P2 C31 -163.07(17) . . . . ?
Pt1 Pt2 P2 C31 -139.28(17) . . . . ?
Pt3 Pt2 P2 C31 59.74(19) . . . . ?
P5 Pt2 P2 C19 147.8(2) . . . . ?
P4 Pt2 P2 C19 -42.1(2) . . . . ?
Pt1 Pt2 P2 C19 -18.3(2) . . . . ?
Pt3 Pt2 P2 C19 -179.29(19) . . . . ?
P5 Pt3 P3 C49 -139.02(19) . . . . ?
I1 Pt3 P3 C49 51.20(19) . . . . ?
Pt1 Pt3 P3 C49 10.5(2) . . . . ?
Pt2 Pt3 P3 C49 -162.28(18) . . . . ?
P5 Pt3 P3 C43 -22.64(19) . . . . ?
I1 Pt3 P3 C43 167.58(18) . . . . ?
Pt1 Pt3 P3 C43 126.92(18) . . . . ?
Pt2 Pt3 P3 C43 -45.9(2) . . . . ?
P5 Pt3 P3 C37 100.45(18) . . . . ?
I1 Pt3 P3 C37 -69.33(18) . . . . ?
Pt1 Pt3 P3 C37 -109.99(18) . . . . ?
Pt2 Pt3 P3 C37 77.19(19) . . . . ?
P1 Pt1 P4 C55 86.9(2) . . . . ?
I2 Pt1 P4 C55 -157.22(18) . . . . ?
Pt2 Pt1 P4 C55 -104.7(2) . . . . ?
Pt3 Pt1 P4 C55 -67.57(19) . . . . ?
P1 Pt1 P4 C61 -50.77(19) . . . . ?
I2 Pt1 P4 C61 65.08(19) . . . . ?
Pt2 Pt1 P4 C61 117.55(19) . . . . ?
Pt3 Pt1 P4 C61 154.73(18) . . . . ?
P1 Pt1 P4 Pt2 -168.32(4) . . . . ?
I2 Pt1 P4 Pt2 -52.47(6) . . . . ?
Pt3 Pt1 P4 Pt2 37.18(3) . . . . ?
P2 Pt2 P4 C55 -71.54(18) . . . . ?
P5 Pt2 P4 C55 89.93(19) . . . . ?
Pt1 Pt2 P4 C55 122.41(18) . . . . ?
Pt3 Pt2 P4 C55 86.37(17) . . . . ?
P2 Pt2 P4 C61 55.49(19) . . . . ?
P5 Pt2 P4 C61 -143.04(18) . . . . ?
Pt1 Pt2 P4 C61 -110.56(19) . . . . ?
Pt3 Pt2 P4 C61 -146.60(18) . . . . ?
P2 Pt2 P4 Pt1 166.05(4) . . . . ?
P5 Pt2 P4 Pt1 -32.48(10) . . . . ?
Pt3 Pt2 P4 Pt1 -36.03(3) . . . . ?
P3 Pt3 P5 C67 75.89(18) . . . . ?
I1 Pt3 P5 C67 -144.18(19) . . . . ?
Pt1 Pt3 P5 C67 -89.07(18) . . . . ?
Pt2 Pt3 P5 C67 -118.72(19) . . . . ?
P3 Pt3 P5 C73 -51.17(18) . . . . ?
I1 Pt3 P5 C73 88.8(2) . . . . ?
Pt1 Pt3 P5 C73 143.88(17) . . . . ?
Pt2 Pt3 P5 C73 114.23(18) . . . . ?
P3 Pt3 P5 Pt2 -165.40(4) . . . . ?
I1 Pt3 P5 Pt2 -25.46(14) . . . . ?
Pt1 Pt3 P5 Pt2 29.65(4) . . . . ?
P2 Pt2 P5 C67 -86.36(18) . . . . ?
P4 Pt2 P5 C67 112.05(18) . . . . ?
Pt1 Pt2 P5 C67 87.20(17) . . . . ?
Pt3 Pt2 P5 C67 116.69(18) . . . . ?
P2 Pt2 P5 C73 44.38(19) . . . . ?
P4 Pt2 P5 C73 -117.21(19) . . . . ?
Pt1 Pt2 P5 C73 -142.06(18) . . . . ?
Pt3 Pt2 P5 C73 -112.57(19) . . . . ?
P2 Pt2 P5 Pt3 156.95(4) . . . . ?
P4 Pt2 P5 Pt3 -4.64(10) . . . . ?
Pt1 Pt2 P5 Pt3 -29.49(4) . . . . ?
C7 P1 C1 C2 -169.6(4) . . . . ?
C13 P1 C1 C2 84.5(4) . . . . ?
Pt1 P1 C1 C2 -41.1(5) . . . . ?
C7 P1 C1 C6 16.3(5) . . . . ?
C13 P1 C1 C6 -89.6(5) . . . . ?
Pt1 P1 C1 C6 144.9(4) . . . . ?
C6 C1 C2 C3 1.8(8) . . . . ?
P1 C1 C2 C3 -172.6(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C2 C3 C4 C5 -0.2(10) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C4 C5 C6 C1 0.3(10) . . . . ?
C2 C1 C6 C5 -1.5(8) . . . . ?
P1 C1 C6 C5 172.5(5) . . . . ?
C1 P1 C7 C12 -133.2(4) . . . . ?
C13 P1 C7 C12 -29.7(5) . . . . ?
Pt1 P1 C7 C12 98.3(4) . . . . ?
C1 P1 C7 C8 50.4(5) . . . . ?
C13 P1 C7 C8 153.9(4) . . . . ?
Pt1 P1 C7 C8 -78.2(4) . . . . ?
C12 C7 C8 C9 1.8(8) . . . . ?
P1 C7 C8 C9 178.3(4) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
C8 C9 C10 C11 0.1(10) . . . . ?
C9 C10 C11 C12 1.2(10) . . . . ?
C10 C11 C12 C7 -1.0(9) . . . . ?
C8 C7 C12 C11 -0.5(8) . . . . ?
P1 C7 C12 C11 -177.0(5) . . . . ?
C7 P1 C13 C14 -80.4(6) . . . . ?
C1 P1 C13 C14 27.6(6) . . . . ?
Pt1 P1 C13 C14 152.4(5) . . . . ?
C7 P1 C13 C18 101.5(5) . . . . ?
C1 P1 C13 C18 -150.6(5) . . . . ?
Pt1 P1 C13 C18 -25.7(6) . . . . ?
C18 C13 C14 C15 -1.4(10) . . . . ?
P1 C13 C14 C15 -179.6(6) . . . . ?
C13 C14 C15 C16 1.0(12) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C15 C16 C17 C18 1.6(12) . . . . ?
C16 C17 C18 C13 -2.0(11) . . . . ?
C14 C13 C18 C17 1.9(10) . . . . ?
P1 C13 C18 C17 -180.0(5) . . . . ?
C25 P2 C19 C24 136.1(4) . . . . ?
C31 P2 C19 C24 26.7(5) . . . . ?
Pt2 P2 C19 C24 -99.2(4) . . . . ?
C25 P2 C19 C20 -46.0(4) . . . . ?
C31 P2 C19 C20 -155.3(4) . . . . ?
Pt2 P2 C19 C20 78.7(4) . . . . ?
C24 C19 C20 C21 -0.9(8) . . . . ?
P2 C19 C20 C21 -178.9(4) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 0.5(9) . . . . ?
C21 C22 C23 C24 -0.5(9) . . . . ?
C20 C19 C24 C23 0.9(8) . . . . ?
P2 C19 C24 C23 178.8(4) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C31 P2 C25 C26 -111.1(4) . . . . ?
C19 P2 C25 C26 141.1(4) . . . . ?
Pt2 P2 C25 C26 13.4(5) . . . . ?
C31 P2 C25 C30 68.4(5) . . . . ?
C19 P2 C25 C30 -39.4(5) . . . . ?
Pt2 P2 C25 C30 -167.1(4) . . . . ?
C30 C25 C26 C27 -0.2(8) . . . . ?
P2 C25 C26 C27 179.3(4) . . . . ?
C25 C26 C27 C28 -0.5(9) . . . . ?
C26 C27 C28 C29 0.8(9) . . . . ?
C27 C28 C29 C30 -0.6(9) . . . . ?
C28 C29 C30 C25 -0.1(8) . . . . ?
C26 C25 C30 C29 0.4(8) . . . . ?
P2 C25 C30 C29 -179.0(4) . . . . ?
C25 P2 C31 C36 171.3(4) . . . . ?
C19 P2 C31 C36 -82.0(4) . . . . ?
Pt2 P2 C31 C36 46.8(4) . . . . ?
C25 P2 C31 C32 -5.0(5) . . . . ?
C19 P2 C31 C32 101.7(4) . . . . ?
Pt2 P2 C31 C32 -129.5(4) . . . . ?
C36 C31 C32 C33 0.9(7) . . . . ?
P2 C31 C32 C33 177.3(4) . . . . ?
C31 C32 C33 C34 0.7(8) . . . . ?
C32 C33 C34 C35 -1.2(8) . . . . ?
C33 C34 C35 C36 0.1(8) . . . . ?
C32 C31 C36 C35 -2.0(7) . . . . ?
P2 C31 C36 C35 -178.5(4) . . . . ?
C34 C35 C36 C31 1.5(8) . . . . ?
C49 P3 C37 C38 -110.6(4) . . . . ?
C43 P3 C37 C38 143.2(4) . . . . ?
Pt3 P3 C37 C38 11.4(5) . . . . ?
C49 P3 C37 C42 70.5(5) . . . . ?
C43 P3 C37 C42 -35.7(5) . . . . ?
Pt3 P3 C37 C42 -167.5(4) . . . . ?
C42 C37 C38 C39 -1.5(8) . . . . ?
P3 C37 C38 C39 179.6(5) . . . . ?
C37 C38 C39 C40 0.6(10) . . . . ?
C38 C39 C40 C41 0.1(11) . . . . ?
C39 C40 C41 C42 0.1(11) . . . . ?
C40 C41 C42 C37 -1.0(10) . . . . ?
C38 C37 C42 C41 1.7(8) . . . . ?
P3 C37 C42 C41 -179.4(5) . . . . ?
C49 P3 C43 C48 29.5(4) . . . . ?
C37 P3 C43 C48 140.0(4) . . . . ?
Pt3 P3 C43 C48 -91.3(4) . . . . ?
C49 P3 C43 C44 -151.3(4) . . . . ?
C37 P3 C43 C44 -40.8(4) . . . . ?
Pt3 P3 C43 C44 87.9(4) . . . . ?
C48 C43 C44 C45 1.4(7) . . . . ?
P3 C43 C44 C45 -177.8(4) . . . . ?
C43 C44 C45 C46 -1.7(8) . . . . ?
C44 C45 C46 C47 0.6(8) . . . . ?
C45 C46 C47 C48 0.9(9) . . . . ?
C46 C47 C48 C43 -1.3(8) . . . . ?
C44 C43 C48 C47 0.1(7) . . . . ?
P3 C43 C48 C47 179.3(4) . . . . ?
C43 P3 C49 C50 -93.3(4) . . . . ?
C37 P3 C49 C50 159.4(4) . . . . ?
Pt3 P3 C49 C50 34.2(5) . . . . ?
C43 P3 C49 C54 84.2(5) . . . . ?
C37 P3 C49 C54 -23.1(5) . . . . ?
Pt3 P3 C49 C54 -148.3(4) . . . . ?
C54 C49 C50 C51 0.0(9) . . . . ?
P3 C49 C50 C51 177.6(5) . . . . ?
C49 C50 C51 C52 -0.3(9) . . . . ?
C50 C51 C52 C53 1.1(10) . . . . ?
C51 C52 C53 C54 -1.6(10) . . . . ?
C50 C49 C54 C53 -0.4(8) . . . . ?
P3 C49 C54 C53 -177.9(4) . . . . ?
C52 C53 C54 C49 1.2(9) . . . . ?
C61 P4 C55 C56 -18.5(5) . . . . ?
Pt1 P4 C55 C56 -157.5(4) . . . . ?
Pt2 P4 C55 C56 114.1(4) . . . . ?
C61 P4 C55 C60 169.4(4) . . . . ?
Pt1 P4 C55 C60 30.3(5) . . . . ?
Pt2 P4 C55 C60 -58.0(4) . . . . ?
C60 C55 C56 C57 0.4(8) . . . . ?
P4 C55 C56 C57 -171.9(4) . . . . ?
C55 C56 C57 C58 -0.2(9) . . . . ?
C56 C57 C58 C59 1.1(10) . . . . ?
C57 C58 C59 C60 -2.4(10) . . . . ?
C58 C59 C60 C55 2.6(10) . . . . ?
C56 C55 C60 C59 -1.6(8) . . . . ?
P4 C55 C60 C59 171.3(5) . . . . ?
C55 P4 C61 C66 -33.4(5) . . . . ?
Pt1 P4 C61 C66 110.3(4) . . . . ?
Pt2 P4 C61 C66 -160.0(4) . . . . ?
C55 P4 C61 C62 149.2(4) . . . . ?
Pt1 P4 C61 C62 -67.1(4) . . . . ?
Pt2 P4 C61 C62 22.6(4) . . . . ?
C66 C61 C62 C63 1.7(8) . . . . ?
P4 C61 C62 C63 179.3(4) . . . . ?
C61 C62 C63 C64 -0.4(8) . . . . ?
C62 C63 C64 C65 -0.4(9) . . . . ?
C63 C64 C65 C66 -0.3(9) . . . . ?
C64 C65 C66 C61 1.6(9) . . . . ?
C62 C61 C66 C65 -2.3(8) . . . . ?
P4 C61 C66 C65 -179.7(4) . . . . ?
C73 P5 C67 C72 -148.1(4) . . . . ?
Pt3 P5 C67 C72 81.1(4) . . . . ?
Pt2 P5 C67 C72 -13.4(4) . . . . ?
C73 P5 C67 C68 34.3(4) . . . . ?
Pt3 P5 C67 C68 -96.4(4) . . . . ?
Pt2 P5 C67 C68 169.0(3) . . . . ?
C72 C67 C68 C69 2.4(7) . . . . ?
P5 C67 C68 C69 179.9(4) . . . . ?
C67 C68 C69 C70 -0.4(8) . . . . ?
C68 C69 C70 C71 -2.0(9) . . . . ?
C69 C70 C71 C72 2.3(8) . . . . ?
C70 C71 C72 C67 -0.3(8) . . . . ?
C68 C67 C72 C71 -2.1(7) . . . . ?
P5 C67 C72 C71 -179.7(4) . . . . ?
C67 P5 C73 C74 -156.6(4) . . . . ?
Pt3 P5 C73 C74 -24.0(4) . . . . ?
Pt2 P5 C73 C74 66.7(4) . . . . ?
C67 P5 C73 C78 26.8(5) . . . . ?
Pt3 P5 C73 C78 159.4(4) . . . . ?
Pt2 P5 C73 C78 -110.0(4) . . . . ?
C78 C73 C74 C75 -2.6(8) . . . . ?
P5 C73 C74 C75 -179.3(4) . . . . ?
C73 C74 C75 C76 0.1(9) . . . . ?
C74 C75 C76 C77 2.2(9) . . . . ?
C75 C76 C77 C78 -1.8(10) . . . . ?
C74 C73 C78 C77 2.9(7) . . . . ?
P5 C73 C78 C77 179.5(4) . . . . ?
C76 C77 C78 C73 -0.7(9) . . . . ?
C84 C79 C80 C81 2.0(12) . . . . ?
Cl1 C79 C80 C81 -179.1(6) . . . . ?
C79 C80 C81 C82 0.1(13) . . . . ?
C80 C81 C82 C83 -1.6(13) . . . . ?
C81 C82 C83 C84 0.9(13) . . . . ?
C80 C79 C84 C83 -2.6(11) . . . . ?
Cl1 C79 C84 C83 178.5(5) . . . . ?
C82 C83 C84 C79 1.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.615
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.180
_database_code_depnum_ccdc_archive 'CCDC 978243'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_AgPt3_(11.BF4)

_audit_creation_date             10-03-06
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H65 Ag I P5 Pt3, B2 F8'
_chemical_formula_sum            'C78 H65 Ag B2 F8 I P5 Pt3'
_chemical_formula_weight         2150.81

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'
I I -0.4742 1.8119 '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'
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

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

_cell_length_a                   20.5440(2)
_cell_length_b                   25.7750(4)
_cell_length_c                   28.9590(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15334.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33771
_cell_measurement_theta_min      1.41
_cell_measurement_theta_max      27.51

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8028
_exptl_absorpt_coefficient_mu    6.271

# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33771
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_av_sigmaI/netI    0.1497
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.51
_reflns_number_total             17574
_reflns_number_gt                8367
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All distances have been fixed
 in one BF4 moiety, considering the distances observed in the other one. 
;

# start Validation Reply Form
_vrf_PLAT234_compound_AgPt3_11.BF4 
;
PROBLEM: Large Hirshfeld Difference C16    --  C17     ..       0.32 Ang.  
RESPONSE: Due to small disorder on some phenyl groups
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17574
_refine_ls_number_parameters     854
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Pt2 Pt 0.39520(2) 0.329112(17) 0.099428(13) 0.04141(13) Uani 1 1 d . . .
Pt3 Pt 0.26417(2) 0.362638(18) 0.127802(14) 0.04465(14) Uani 1 1 d . . .
Pt1 Pt 0.33763(2) 0.287534(17) 0.184455(13) 0.04204(13) Uani 1 1 d . . .
I I 0.20961(4) 0.30383(3) 0.19411(3) 0.0598(2) Uani 1 1 d . . .
Ag Ag 0.28636(5) 0.26289(4) 0.09783(3) 0.0604(3) Uani 1 1 d D . .
P4 P 0.43614(14) 0.27597(11) 0.15583(9) 0.0432(7) Uani 1 1 d . . .
P1 P 0.34377(15) 0.24616(12) 0.25288(10) 0.0465(8) Uani 1 1 d . . .
P5 P 0.32932(15) 0.39427(12) 0.07376(9) 0.0465(8) Uani 1 1 d . . .
P2 P 0.48493(15) 0.33522(13) 0.05383(10) 0.0510(8) Uani 1 1 d . . .
P3 P 0.17668(15) 0.41634(12) 0.12730(10) 0.0490(8) Uani 1 1 d . . .
C1 C 0.5439(6) 0.3826(5) 0.0735(4) 0.057(3) Uani 1 1 d . . .
C2 C 0.6019(6) 0.3909(6) 0.0481(4) 0.071(4) Uani 1 1 d . . .
H2 H 0.6104 0.3716 0.0208 0.085 Uiso 1 1 calc . . .
C3 C 0.6463(8) 0.4279(7) 0.0638(7) 0.095(5) Uani 1 1 d . . .
H3 H 0.6855 0.4342 0.0473 0.114 Uiso 1 1 calc . . .
C4 C 0.6330(9) 0.4541(7) 0.1018(7) 0.098(5) Uani 1 1 d . . .
H4 H 0.6649 0.4778 0.1127 0.117 Uiso 1 1 calc . . .
C5 C 0.5767(8) 0.4496(6) 0.1265(5) 0.086(5) Uani 1 1 d . . .
H5 H 0.5690 0.4703 0.1531 0.103 Uiso 1 1 calc . . .
C6 C 0.5317(7) 0.4140(5) 0.1116(4) 0.063(4) Uani 1 1 d . . .
H6 H 0.4914 0.4108 0.1275 0.076 Uiso 1 1 calc . . .
C7 C 0.4693(5) 0.3562(5) -0.0052(4) 0.055(3) Uani 1 1 d . . .
C8 C 0.4673(7) 0.3210(6) -0.0423(4) 0.081(5) Uani 1 1 d . . .
H8 H 0.4766 0.2852 -0.0378 0.097 Uiso 1 1 calc . . .
C9 C 0.4511(8) 0.3403(9) -0.0866(5) 0.104(6) Uani 1 1 d . . .
H9 H 0.4488 0.3173 -0.1122 0.125 Uiso 1 1 calc . . .
C10 C 0.4385(9) 0.3926(9) -0.0929(5) 0.107(7) Uani 1 1 d . . .
H10 H 0.4272 0.4049 -0.1228 0.129 Uiso 1 1 calc . . .
C11 C 0.4421(7) 0.4275(7) -0.0561(5) 0.094(5) Uani 1 1 d . . .
H11 H 0.4344 0.4635 -0.0602 0.113 Uiso 1 1 calc . . .
C12 C 0.4572(7) 0.4069(6) -0.0137(4) 0.073(4) Uani 1 1 d . . .
H12 H 0.4593 0.4302 0.0117 0.088 Uiso 1 1 calc . . .
C13 C 0.5270(7) 0.2749(6) 0.0480(4) 0.066(4) Uani 1 1 d . . .
C14 C 0.4884(9) 0.2318(7) 0.0368(5) 0.095(5) Uani 1 1 d . . .
H14 H 0.4431 0.2353 0.0311 0.114 Uiso 1 1 calc . . .
C15 C 0.5197(12) 0.1831(9) 0.0344(6) 0.116(7) Uani 1 1 d . . .
H15 H 0.4938 0.1538 0.0269 0.139 Uiso 1 1 calc . . .
C16 C 0.5815(14) 0.1755(9) 0.0418(8) 0.130(9) Uani 1 1 d . . .
H16 H 0.5995 0.1416 0.0398 0.156 Uiso 1 1 calc . . .
C17 C 0.6204(11) 0.2171(10) 0.0526(7) 0.132(9) Uani 1 1 d . . .
H17 H 0.6658 0.2124 0.0574 0.159 Uiso 1 1 calc . . .
C18 C 0.5932(7) 0.2658(6) 0.0563(4) 0.080(4) Uani 1 1 d . . .
H18 H 0.6202 0.2942 0.0648 0.096 Uiso 1 1 calc . . .
C19 C 0.2985(6) 0.3947(4) 0.0145(4) 0.049(3) Uani 1 1 d . . .
C20 C 0.3046(6) 0.3498(5) -0.0101(4) 0.054(3) Uani 1 1 d . . .
H20 H 0.3247 0.3205 0.0036 0.065 Uiso 1 1 calc . . .
C21 C 0.2820(8) 0.3467(6) -0.0543(5) 0.079(4) Uani 1 1 d . . .
H21 H 0.2858 0.3151 -0.0708 0.094 Uiso 1 1 calc . . .
C22 C 0.2541(7) 0.3885(7) -0.0749(5) 0.081(4) Uani 1 1 d . . .
H22 H 0.2396 0.3860 -0.1059 0.097 Uiso 1 1 calc . . .
C23 C 0.2465(7) 0.4347(6) -0.0512(5) 0.077(4) Uani 1 1 d . . .
H23 H 0.2270 0.4639 -0.0654 0.092 Uiso 1 1 calc . . .
C24 C 0.2686(6) 0.4369(5) -0.0054(4) 0.057(3) Uani 1 1 d . . .
H24 H 0.2629 0.4678 0.0120 0.069 Uiso 1 1 calc . . .
C25 C 0.3589(6) 0.4575(5) 0.0894(4) 0.055(3) Uani 1 1 d . . .
C26 C 0.3735(6) 0.4968(5) 0.0579(4) 0.062(4) Uani 1 1 d . . .
H26 H 0.3670 0.4906 0.0259 0.075 Uiso 1 1 calc . . .
C27 C 0.3971(8) 0.5443(6) 0.0718(5) 0.089(5) Uani 1 1 d . . .
H27 H 0.4072 0.5707 0.0500 0.106 Uiso 1 1 calc . . .
C28 C 0.4054(9) 0.5521(7) 0.1183(7) 0.113(6) Uani 1 1 d . . .
H28 H 0.4205 0.5849 0.1289 0.135 Uiso 1 1 calc . . .
C29 C 0.3928(7) 0.5142(6) 0.1494(5) 0.077(4) Uani 1 1 d . . .
H29 H 0.3996 0.5205 0.1814 0.093 Uiso 1 1 calc . . .
C30 C 0.3702(6) 0.4669(5) 0.1351(4) 0.057(3) Uani 1 1 d . . .
H30 H 0.3624 0.4403 0.1572 0.069 Uiso 1 1 calc . . .
C31 C 0.1672(6) 0.4658(5) 0.0831(4) 0.066(4) Uani 1 1 d . . .
C32 C 0.2048(8) 0.5121(6) 0.0872(4) 0.073(4) Uani 1 1 d . . .
H32 H 0.2334 0.5160 0.1128 0.087 Uiso 1 1 calc . . .
C33 C 0.2005(9) 0.5510(6) 0.0550(6) 0.096(5) Uani 1 1 d . . .
H33 H 0.2261 0.5816 0.0576 0.115 Uiso 1 1 calc . . .
C34 C 0.1571(12) 0.5441(8) 0.0181(7) 0.115(7) Uani 1 1 d . . .
H34 H 0.1544 0.5701 -0.0051 0.138 Uiso 1 1 calc . . .
C35 C 0.1186(9) 0.5015(9) 0.0145(6) 0.113(6) Uani 1 1 d . . .
H35 H 0.0887 0.4992 -0.0104 0.136 Uiso 1 1 calc . . .
C36 C 0.1217(7) 0.4612(6) 0.0460(5) 0.085(5) Uani 1 1 d . . .
H36 H 0.0945 0.4316 0.0431 0.101 Uiso 1 1 calc . . .
C37 C 0.1719(6) 0.4542(4) 0.1801(4) 0.054(3) Uani 1 1 d . . .
C38 C 0.2206(6) 0.4516(5) 0.2136(4) 0.061(3) Uani 1 1 d . . .
H38 H 0.2561 0.4283 0.2101 0.073 Uiso 1 1 calc . . .
C39 C 0.2166(7) 0.4838(6) 0.2525(5) 0.073(4) Uani 1 1 d . . .
H39 H 0.2510 0.4834 0.2745 0.087 Uiso 1 1 calc . . .
C40 C 0.1639(8) 0.5160(6) 0.2596(5) 0.079(4) Uani 1 1 d . . .
H40 H 0.1614 0.5363 0.2869 0.095 Uiso 1 1 calc . . .
C41 C 0.1166(8) 0.5186(6) 0.2282(6) 0.085(5) Uani 1 1 d . . .
H41 H 0.0801 0.5404 0.2337 0.102 Uiso 1 1 calc . . .
C42 C 0.1197(6) 0.4894(5) 0.1866(5) 0.066(4) Uani 1 1 d . . .
H42 H 0.0872 0.4933 0.1636 0.079 Uiso 1 1 calc . . .
C43 C 0.1036(6) 0.3767(5) 0.1193(4) 0.056(3) Uani 1 1 d . . .
C44 C 0.0425(7) 0.3885(6) 0.1402(4) 0.072(4) Uani 1 1 d . . .
H44 H 0.0382 0.4171 0.1606 0.086 Uiso 1 1 calc . . .
C45 C -0.0110(7) 0.3568(8) 0.1298(6) 0.098(5) Uani 1 1 d . . .
H45 H -0.0524 0.3637 0.1430 0.117 Uiso 1 1 calc . . .
C46 C -0.0025(9) 0.3153(8) 0.1001(6) 0.100(6) Uani 1 1 d . . .
H46 H -0.0385 0.2934 0.0935 0.120 Uiso 1 1 calc . . .
C47 C 0.0543(9) 0.3054(6) 0.0807(5) 0.089(5) Uani 1 1 d . . .
H47 H 0.0575 0.2765 0.0604 0.107 Uiso 1 1 calc . . .
C48 C 0.1102(7) 0.3356(5) 0.0886(4) 0.068(4) Uani 1 1 d . . .
H48 H 0.1504 0.3282 0.0738 0.082 Uiso 1 1 calc . . .
C49 C 0.3265(6) 0.2877(5) 0.3028(4) 0.057(3) Uani 1 1 d . . .
C50 C 0.3154(6) 0.3400(5) 0.2973(4) 0.063(4) Uani 1 1 d . . .
H50 H 0.3166 0.3550 0.2673 0.076 Uiso 1 1 calc . . .
C51 C 0.3030(7) 0.3697(5) 0.3345(5) 0.077(4) Uani 1 1 d . . .
H51 H 0.2958 0.4059 0.3305 0.093 Uiso 1 1 calc . . .
C52 C 0.3005(9) 0.3480(8) 0.3798(5) 0.099(6) Uani 1 1 d . . .
H52 H 0.2894 0.3689 0.4056 0.118 Uiso 1 1 calc . . .
C53 C 0.3142(8) 0.2973(7) 0.3850(5) 0.091(5) Uani 1 1 d . . .
H53 H 0.3153 0.2825 0.4151 0.109 Uiso 1 1 calc . . .
C54 C 0.3265(7) 0.2670(5) 0.3469(4) 0.069(4) Uani 1 1 d . . .
H54 H 0.3353 0.2311 0.3509 0.083 Uiso 1 1 calc . . .
C55 C 0.2848(6) 0.1931(5) 0.2520(4) 0.058(3) Uani 1 1 d . . .
C56 C 0.2378(7) 0.1856(7) 0.2856(5) 0.091(5) Uani 1 1 d . . .
H56 H 0.2342 0.2095 0.3104 0.109 Uiso 1 1 calc . . .
C57 C 0.1974(9) 0.1448(10) 0.2835(8) 0.132(8) Uani 1 1 d . . .
H57 H 0.1679 0.1384 0.3081 0.159 Uiso 1 1 calc . . .
C58 C 0.1986(10) 0.1108(8) 0.2445(9) 0.121(8) Uani 1 1 d . . .
H58 H 0.1676 0.0837 0.2417 0.145 Uiso 1 1 calc . . .
C59 C 0.2439(10) 0.1178(7) 0.2119(7) 0.109(6) Uani 1 1 d . . .
H59 H 0.2471 0.0946 0.1865 0.131 Uiso 1 1 calc . . .
C60 C 0.2864(7) 0.1597(6) 0.2157(5) 0.075(4) Uani 1 1 d . . .
H60 H 0.3177 0.1652 0.1921 0.090 Uiso 1 1 calc . . .
C61 C 0.4209(6) 0.2145(5) 0.2704(3) 0.051(3) Uani 1 1 d . . .
C62 C 0.4300(6) 0.1611(5) 0.2700(4) 0.057(3) Uani 1 1 d . . .
H62 H 0.3957 0.1390 0.2602 0.068 Uiso 1 1 calc . . .
C63 C 0.4893(8) 0.1398(6) 0.2839(5) 0.083(4) Uani 1 1 d . . .
H63 H 0.4955 0.1033 0.2852 0.099 Uiso 1 1 calc . . .
C64 C 0.5382(7) 0.1735(8) 0.2956(4) 0.085(5) Uani 1 1 d . . .
H64 H 0.5802 0.1599 0.3020 0.102 Uiso 1 1 calc . . .
C65 C 0.5286(8) 0.2262(8) 0.2984(5) 0.087(5) Uani 1 1 d . . .
H65 H 0.5623 0.2481 0.3097 0.105 Uiso 1 1 calc . . .
C66 C 0.4715(7) 0.2468(5) 0.2852(4) 0.061(4) Uani 1 1 d . . .
H66 H 0.4654 0.2833 0.2858 0.073 Uiso 1 1 calc . . .
C67 C 0.4573(6) 0.2087(4) 0.1500(4) 0.046(3) Uani 1 1 d . . .
C68 C 0.4169(7) 0.1779(5) 0.1228(4) 0.068(4) Uani 1 1 d . . .
H68 H 0.3808 0.1935 0.1077 0.082 Uiso 1 1 calc . . .
C69 C 0.4277(8) 0.1256(7) 0.1171(5) 0.092(5) Uani 1 1 d . . .
H69 H 0.3997 0.1056 0.0980 0.110 Uiso 1 1 calc . . .
C70 C 0.4803(8) 0.1021(5) 0.1396(5) 0.079(4) Uani 1 1 d . . .
H70 H 0.4878 0.0660 0.1361 0.095 Uiso 1 1 calc . . .
C71 C 0.5213(7) 0.1313(6) 0.1669(5) 0.074(4) Uani 1 1 d . . .
H71 H 0.5579 0.1158 0.1815 0.088 Uiso 1 1 calc . . .
C72 C 0.5084(6) 0.1832(5) 0.1725(4) 0.054(3) Uani 1 1 d . . .
H72 H 0.5354 0.2027 0.1926 0.064 Uiso 1 1 calc . . .
C73 C 0.5014(6) 0.3094(5) 0.1855(4) 0.050(3) Uani 1 1 d . . .
C74 C 0.5685(6) 0.3000(5) 0.1735(4) 0.061(3) Uani 1 1 d . . .
H74 H 0.5791 0.2726 0.1529 0.074 Uiso 1 1 calc . . .
C75 C 0.6168(7) 0.3299(7) 0.1914(5) 0.085(5) Uani 1 1 d . . .
H75 H 0.6611 0.3230 0.1843 0.102 Uiso 1 1 calc . . .
C76 C 0.5996(10) 0.3717(7) 0.2210(6) 0.104(7) Uani 1 1 d . . .
H76 H 0.6329 0.3925 0.2342 0.125 Uiso 1 1 calc . . .
C77 C 0.5353(11) 0.3826(6) 0.2308(5) 0.097(6) Uani 1 1 d . . .
H77 H 0.5241 0.4116 0.2494 0.116 Uiso 1 1 calc . . .
C78 C 0.4870(7) 0.3503(5) 0.2130(4) 0.065(4) Uani 1 1 d . . .
H78 H 0.4428 0.3572 0.2203 0.078 Uiso 1 1 calc . . .
B2 B 0.4078(7) 0.4913(5) 0.2898(5) 0.113(8) Uani 1 1 d D . .
F5 F 0.4339(6) 0.5297(5) 0.2644(4) 0.159(5) Uani 1 1 d D . .
F6 F 0.3589(7) 0.5100(6) 0.3160(4) 0.180(5) Uani 1 1 d D . .
F7 F 0.4540(6) 0.4716(6) 0.3174(5) 0.211(7) Uani 1 1 d D . .
F8 F 0.3855(7) 0.4533(4) 0.2620(5) 0.174(5) Uani 1 1 d D . .
B1 B 0.2681(6) 0.1953(5) 0.0138(4) 0.223(3) Uiso 1 1 d D . .
F1 F 0.2416(6) 0.1934(4) 0.0559(3) 0.223(3) Uiso 1 1 d D . .
F2 F 0.3323(5) 0.2045(5) 0.0141(5) 0.223(3) Uiso 1 1 d D . .
F3 F 0.2416(7) 0.2334(5) -0.0118(4) 0.223(3) Uiso 1 1 d D . .
F4 F 0.2567(7) 0.1499(4) -0.0082(4) 0.223(3) Uiso 1 1 d D . .


_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
Pt2 P2 2.273(3) . ?
Pt2 P5 2.281(3) . ?
Pt2 P4 2.292(3) . ?
Pt2 Ag 2.8134(11) . ?
Pt2 Pt1 2.9344(6) . ?
Pt2 Pt3 2.9442(6) . ?
Pt3 P5 2.215(3) . ?
Pt3 P3 2.269(3) . ?
Pt3 I 2.6911(9) . ?
Pt3 Ag 2.7515(11) . ?
Pt3 Pt1 2.9523(6) . ?
Pt1 P4 2.207(3) . ?
Pt1 P1 2.254(3) . ?
Pt1 I 2.6781(9) . ?
Pt1 Ag 2.7938(10) . ?
P4 C67 1.795(11) . ?
P4 C73 1.811(12) . ?
P1 C55 1.827(13) . ?
P1 C49 1.834(12) . ?
P1 C61 1.853(12) . ?
P5 C25 1.797(12) . ?
P5 C19 1.830(11) . ?
P2 C13 1.788(13) . ?
P2 C1 1.813(13) . ?
P2 C7 1.822(12) . ?
P3 C31 1.817(14) . ?
P3 C37 1.817(12) . ?
P3 C43 1.830(13) . ?
C1 C6 1.390(16) . ?
C1 C2 1.416(15) . ?
C2 C3 1.40(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.32(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.354(17) . ?
C7 C8 1.407(17) . ?
C8 C9 1.42(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.38(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.40(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.399(18) . ?
C13 C14 1.40(2) . ?
C14 C15 1.41(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.30(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.38(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.364(15) . ?
C19 C24 1.376(15) . ?
C20 C21 1.362(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.36(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.365(15) . ?
C25 C26 1.397(16) . ?
C26 C27 1.376(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.37(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.35(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.426(18) . ?
C31 C36 1.429(18) . ?
C32 C33 1.374(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.36(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.38(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.395(16) . ?
C37 C42 1.416(16) . ?
C38 C39 1.402(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.334(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.422(18) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.390(16) . ?
C43 C44 1.426(16) . ?
C44 C45 1.402(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.38(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.32(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.407(19) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.376(16) . ?
C49 C54 1.383(15) . ?
C50 C51 1.347(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.43(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.34(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.378(18) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.357(18) . ?
C55 C56 1.385(17) . ?
C56 C57 1.34(2) . ?
C56 H56 0.9500 . ?
C57 C58 1.43(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.34(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.39(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.390(15) . ?
C61 C66 1.396(16) . ?
C62 C63 1.395(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.37(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.38(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.343(18) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.395(16) . ?
C67 C72 1.399(15) . ?
C68 C69 1.375(19) . ?
C68 H68 0.9500 . ?
C69 C70 1.40(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.378(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.373(16) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C78 1.355(16) . ?
C73 C74 1.441(16) . ?
C74 C75 1.360(17) . ?
C74 H74 0.9500 . ?
C75 C76 1.42(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.38(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(19) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
B2 F7 1.343(9) . ?
B2 F5 1.344(9) . ?
B2 F6 1.348(9) . ?
B2 F8 1.349(9) . ?
B1 F1 1.337(9) . ?
B1 F2 1.340(9) . ?
B1 F3 1.345(9) . ?
B1 F4 1.352(9) . ?

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
P2 Pt2 P5 103.94(11) . . ?
P2 Pt2 P4 99.08(11) . . ?
P5 Pt2 P4 152.87(10) . . ?
P2 Pt2 Ag 132.61(9) . . ?
P5 Pt2 Ag 88.26(8) . . ?
P4 Pt2 Ag 86.60(8) . . ?
P2 Pt2 Pt1 147.10(8) . . ?
P5 Pt2 Pt1 107.64(7) . . ?
P4 Pt2 Pt1 48.05(7) . . ?
Ag Pt2 Pt1 58.12(2) . . ?
P2 Pt2 Pt3 152.05(8) . . ?
P5 Pt2 Pt3 48.12(7) . . ?
P4 Pt2 Pt3 108.18(7) . . ?
Ag Pt2 Pt3 57.04(2) . . ?
Pt1 Pt2 Pt3 60.294(14) . . ?
P5 Pt3 P3 104.46(11) . . ?
P5 Pt3 I 164.43(8) . . ?
P3 Pt3 I 91.04(8) . . ?
P5 Pt3 Ag 91.20(8) . . ?
P3 Pt3 Ag 134.37(9) . . ?
I Pt3 Ag 76.57(3) . . ?
P5 Pt3 Pt2 50.08(8) . . ?
P3 Pt3 Pt2 154.38(8) . . ?
I Pt3 Pt2 114.50(2) . . ?
Ag Pt3 Pt2 59.09(2) . . ?
P5 Pt3 Pt1 108.97(8) . . ?
P3 Pt3 Pt1 143.96(7) . . ?
I Pt3 Pt1 56.43(2) . . ?
Ag Pt3 Pt1 58.53(2) . . ?
Pt2 Pt3 Pt1 59.688(14) . . ?
P4 Pt1 P1 102.41(11) . . ?
P4 Pt1 I 163.92(8) . . ?
P1 Pt1 I 92.14(8) . . ?
P4 Pt1 Ag 88.73(8) . . ?
P1 Pt1 Ag 134.67(8) . . ?
I Pt1 Ag 76.07(3) . . ?
P4 Pt1 Pt2 50.55(7) . . ?
P1 Pt1 Pt2 152.62(8) . . ?
I Pt1 Pt2 115.23(2) . . ?
Ag Pt1 Pt2 58.77(2) . . ?
P4 Pt1 Pt3 110.40(8) . . ?
P1 Pt1 Pt3 145.83(8) . . ?
I Pt1 Pt3 56.85(2) . . ?
Ag Pt1 Pt3 57.14(2) . . ?
Pt2 Pt1 Pt3 60.018(14) . . ?
Pt1 I Pt3 66.71(2) . . ?
Pt3 Ag Pt1 64.33(2) . . ?
Pt3 Ag Pt2 63.87(2) . . ?
Pt1 Ag Pt2 63.11(2) . . ?
C67 P4 C73 108.9(6) . . ?
C67 P4 Pt1 112.8(4) . . ?
C73 P4 Pt1 115.9(4) . . ?
C67 P4 Pt2 126.8(4) . . ?
C73 P4 Pt2 109.0(4) . . ?
Pt1 P4 Pt2 81.40(10) . . ?
C55 P1 C49 108.7(6) . . ?
C55 P1 C61 104.0(6) . . ?
C49 P1 C61 101.9(5) . . ?
C55 P1 Pt1 107.7(4) . . ?
C49 P1 Pt1 114.0(4) . . ?
C61 P1 Pt1 119.8(3) . . ?
C25 P5 C19 110.4(5) . . ?
C25 P5 Pt3 111.1(4) . . ?
C19 P5 Pt3 117.2(4) . . ?
C25 P5 Pt2 112.6(4) . . ?
C19 P5 Pt2 121.0(4) . . ?
Pt3 P5 Pt2 81.80(10) . . ?
C13 P2 C1 107.0(7) . . ?
C13 P2 C7 104.8(6) . . ?
C1 P2 C7 102.3(6) . . ?
C13 P2 Pt2 112.8(5) . . ?
C1 P2 Pt2 114.0(4) . . ?
C7 P2 Pt2 115.0(4) . . ?
C31 P3 C37 102.1(6) . . ?
C31 P3 C43 102.4(6) . . ?
C37 P3 C43 111.2(5) . . ?
C31 P3 Pt3 121.2(4) . . ?
C37 P3 Pt3 111.4(4) . . ?
C43 P3 Pt3 108.0(4) . . ?
C6 C1 C2 118.5(12) . . ?
C6 C1 P2 121.3(9) . . ?
C2 C1 P2 120.0(10) . . ?
C3 C2 C1 118.9(13) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 119.0(15) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 124.7(16) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C6 117.5(15) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C1 121.1(13) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 118.6(12) . . ?
C12 C7 P2 119.3(10) . . ?
C8 C7 P2 122.1(11) . . ?
C7 C8 C9 118.1(15) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C10 C9 C8 120.4(15) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.1(14) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 116.4(16) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C7 C12 C11 125.3(14) . . ?
C7 C12 H12 117.4 . . ?
C11 C12 H12 117.4 . . ?
C18 C13 C14 117.2(14) . . ?
C18 C13 P2 126.8(13) . . ?
C14 C13 P2 115.9(12) . . ?
C13 C14 C15 117.2(18) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C16 C15 C14 125(2) . . ?
C16 C15 H15 117.7 . . ?
C14 C15 H15 117.7 . . ?
C15 C16 C17 119(2) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 120(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 122.2(18) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C20 C19 C24 119.5(11) . . ?
C20 C19 P5 116.9(9) . . ?
C24 C19 P5 123.5(9) . . ?
C21 C20 C19 120.6(12) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.6(13) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.8(13) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.0(13) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C19 C24 C23 120.5(12) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C25 C26 117.9(11) . . ?
C30 C25 P5 117.6(9) . . ?
C26 C25 P5 124.4(9) . . ?
C27 C26 C25 122.1(12) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C26 117.4(13) . . ?
C28 C27 H27 121.3 . . ?
C26 C27 H27 121.3 . . ?
C29 C28 C27 121.6(15) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 120.4(14) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.6(12) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C36 119.1(13) . . ?
C32 C31 P3 118.0(11) . . ?
C36 C31 P3 122.8(11) . . ?
C33 C32 C31 121.3(15) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 117.8(17) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C35 C34 C33 122.1(17) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 122.0(17) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 117.7(16) . . ?
C35 C36 H36 121.2 . . ?
C31 C36 H36 121.2 . . ?
C38 C37 C42 118.8(11) . . ?
C38 C37 P3 121.3(10) . . ?
C42 C37 P3 119.8(10) . . ?
C37 C38 C39 119.2(12) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 121.5(13) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 120.1(14) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 121.1(13) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C37 C42 C41 119.1(12) . . ?
C37 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C48 C43 C44 121.3(12) . . ?
C48 C43 P3 115.3(9) . . ?
C44 C43 P3 123.3(10) . . ?
C45 C44 C43 118.4(13) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C46 C45 C44 119.0(14) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 121.8(16) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 123.0(15) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C43 C48 C47 116.6(13) . . ?
C43 C48 H48 121.7 . . ?
C47 C48 H48 121.7 . . ?
C50 C49 C54 119.0(11) . . ?
C50 C49 P1 120.8(9) . . ?
C54 C49 P1 120.1(10) . . ?
C51 C50 C49 119.7(12) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 121.3(14) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C53 C52 C51 118.5(13) . . ?
C53 C52 H52 120.7 . . ?
C51 C52 H52 120.7 . . ?
C52 C53 C54 119.9(14) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 121.4(13) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C60 C55 C56 118.2(13) . . ?
C60 C55 P1 118.0(10) . . ?
C56 C55 P1 123.8(11) . . ?
C57 C56 C55 120.6(17) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C56 C57 C58 120.3(18) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 119.1(18) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 118.9(19) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C55 C60 C59 122.5(15) . . ?
C55 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C62 C61 C66 119.5(12) . . ?
C62 C61 P1 123.3(10) . . ?
C66 C61 P1 117.3(10) . . ?
C61 C62 C63 120.3(13) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 117.5(14) . . ?
C64 C63 H63 121.2 . . ?
C62 C63 H63 121.2 . . ?
C63 C64 C65 122.4(14) . . ?
C63 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C66 C65 C64 119.8(15) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 120.2(14) . . ?
C65 C66 H66 119.9 . . ?
C61 C66 H66 119.9 . . ?
C68 C67 C72 116.2(11) . . ?
C68 C67 P4 117.3(9) . . ?
C72 C67 P4 126.4(9) . . ?
C69 C68 C67 122.0(13) . . ?
C69 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C68 C69 C70 119.5(14) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.2(13) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C72 C71 C70 118.7(12) . . ?
C72 C71 H71 120.7 . . ?
C70 C71 H71 120.7 . . ?
C71 C72 C67 123.3(11) . . ?
C71 C72 H72 118.3 . . ?
C67 C72 H72 118.3 . . ?
C78 C73 C74 118.8(11) . . ?
C78 C73 P4 119.1(10) . . ?
C74 C73 P4 121.0(9) . . ?
C75 C74 C73 120.7(13) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 118.6(15) . . ?
C74 C75 H75 120.7 . . ?
C76 C75 H75 120.7 . . ?
C77 C76 C75 121.0(15) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C76 C77 C78 118.9(16) . . ?
C76 C77 H77 120.5 . . ?
C78 C77 H77 120.5 . . ?
C73 C78 C77 121.8(14) . . ?
C73 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
F7 B2 F5 108.8(12) . . ?
F7 B2 F6 109.0(13) . . ?
F5 B2 F6 110.1(13) . . ?
F7 B2 F8 108.8(14) . . ?
F5 B2 F8 110.0(12) . . ?
F6 B2 F8 110.1(13) . . ?
F1 B1 F2 113.6(9) . . ?
F1 B1 F3 111.4(9) . . ?
F2 B1 F3 105.8(8) . . ?
F1 B1 F4 109.1(8) . . ?
F2 B1 F4 109.1(9) . . ?
F3 B1 F4 107.6(9) . . ?

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
P2 Pt2 Pt3 P5 -2.2(2) . . . . ?
P4 Pt2 Pt3 P5 164.50(13) . . . . ?
Ag Pt2 Pt3 P5 -122.20(10) . . . . ?
Pt1 Pt2 Pt3 P5 168.58(10) . . . . ?
P2 Pt2 Pt3 P3 -9.6(3) . . . . ?
P5 Pt2 Pt3 P3 -7.3(2) . . . . ?
P4 Pt2 Pt3 P3 157.2(2) . . . . ?
Ag Pt2 Pt3 P3 -129.52(19) . . . . ?
Pt1 Pt2 Pt3 P3 161.26(19) . . . . ?
P2 Pt2 Pt3 I 175.20(18) . . . . ?
P5 Pt2 Pt3 I 177.43(10) . . . . ?
P4 Pt2 Pt3 I -18.08(8) . . . . ?
Ag Pt2 Pt3 I 55.23(3) . . . . ?
Pt1 Pt2 Pt3 I -13.99(3) . . . . ?
P2 Pt2 Pt3 Ag 119.97(19) . . . . ?
P5 Pt2 Pt3 Ag 122.20(10) . . . . ?
P4 Pt2 Pt3 Ag -73.30(8) . . . . ?
Pt1 Pt2 Pt3 Ag -69.22(3) . . . . ?
P2 Pt2 Pt3 Pt1 -170.81(19) . . . . ?
P5 Pt2 Pt3 Pt1 -168.58(10) . . . . ?
P4 Pt2 Pt3 Pt1 -4.08(8) . . . . ?
Ag Pt2 Pt3 Pt1 69.22(3) . . . . ?
P2 Pt2 Pt1 P4 -2.71(19) . . . . ?
P5 Pt2 Pt1 P4 -165.88(13) . . . . ?
Ag Pt2 Pt1 P4 117.72(10) . . . . ?
Pt3 Pt2 Pt1 P4 -174.78(10) . . . . ?
P2 Pt2 Pt1 P1 7.7(2) . . . . ?
P5 Pt2 Pt1 P1 -155.51(19) . . . . ?
P4 Pt2 Pt1 P1 10.4(2) . . . . ?
Ag Pt2 Pt1 P1 128.10(18) . . . . ?
Pt3 Pt2 Pt1 P1 -164.41(18) . . . . ?
P2 Pt2 Pt1 I -173.78(16) . . . . ?
P5 Pt2 Pt1 I 23.05(9) . . . . ?
P4 Pt2 Pt1 I -171.07(10) . . . . ?
Ag Pt2 Pt1 I -53.35(4) . . . . ?
Pt3 Pt2 Pt1 I 14.15(3) . . . . ?
P2 Pt2 Pt1 Ag -120.43(16) . . . . ?
P5 Pt2 Pt1 Ag 76.39(8) . . . . ?
P4 Pt2 Pt1 Ag -117.72(10) . . . . ?
Pt3 Pt2 Pt1 Ag 67.49(3) . . . . ?
P2 Pt2 Pt1 Pt3 172.08(16) . . . . ?
P5 Pt2 Pt1 Pt3 8.90(8) . . . . ?
P4 Pt2 Pt1 Pt3 174.78(10) . . . . ?
Ag Pt2 Pt1 Pt3 -67.49(3) . . . . ?
P5 Pt3 Pt1 P4 -4.95(12) . . . . ?
P3 Pt3 Pt1 P4 -162.04(16) . . . . ?
I Pt3 Pt1 P4 168.98(9) . . . . ?
Ag Pt3 Pt1 P4 74.43(8) . . . . ?
Pt2 Pt3 Pt1 P4 4.30(8) . . . . ?
P5 Pt3 Pt1 P1 158.05(16) . . . . ?
P3 Pt3 Pt1 P1 0.9(2) . . . . ?
I Pt3 Pt1 P1 -28.02(15) . . . . ?
Ag Pt3 Pt1 P1 -122.58(15) . . . . ?
Pt2 Pt3 Pt1 P1 167.29(15) . . . . ?
P5 Pt3 Pt1 I -173.93(9) . . . . ?
P3 Pt3 Pt1 I 28.97(14) . . . . ?
Ag Pt3 Pt1 I -94.56(4) . . . . ?
Pt2 Pt3 Pt1 I -164.69(3) . . . . ?
P5 Pt3 Pt1 Ag -79.37(9) . . . . ?
P3 Pt3 Pt1 Ag 123.53(14) . . . . ?
I Pt3 Pt1 Ag 94.56(4) . . . . ?
Pt2 Pt3 Pt1 Ag -70.13(3) . . . . ?
P5 Pt3 Pt1 Pt2 -9.24(8) . . . . ?
P3 Pt3 Pt1 Pt2 -166.34(14) . . . . ?
I Pt3 Pt1 Pt2 164.69(3) . . . . ?
Ag Pt3 Pt1 Pt2 70.13(3) . . . . ?
P4 Pt1 I Pt3 -40.3(3) . . . . ?
P1 Pt1 I Pt3 164.69(8) . . . . ?
Ag Pt1 I Pt3 -59.62(3) . . . . ?
Pt2 Pt1 I Pt3 -14.65(3) . . . . ?
P5 Pt3 I Pt1 21.9(3) . . . . ?
P3 Pt3 I Pt1 -163.44(8) . . . . ?
Ag Pt3 I Pt1 60.94(3) . . . . ?
Pt2 Pt3 I Pt1 14.51(3) . . . . ?
P5 Pt3 Ag Pt1 111.62(8) . . . . ?
P3 Pt3 Ag Pt1 -136.68(10) . . . . ?
I Pt3 Ag Pt1 -58.64(2) . . . . ?
Pt2 Pt3 Ag Pt1 71.14(2) . . . . ?
P5 Pt3 Ag Pt2 40.48(8) . . . . ?
P3 Pt3 Ag Pt2 152.18(10) . . . . ?
I Pt3 Ag Pt2 -129.78(3) . . . . ?
Pt1 Pt3 Ag Pt2 -71.14(2) . . . . ?
P4 Pt1 Ag Pt3 -115.43(8) . . . . ?
P1 Pt1 Ag Pt3 138.29(11) . . . . ?
I Pt1 Ag Pt3 59.31(2) . . . . ?
Pt2 Pt1 Ag Pt3 -72.30(2) . . . . ?
P4 Pt1 Ag Pt2 -43.13(8) . . . . ?
P1 Pt1 Ag Pt2 -149.42(11) . . . . ?
I Pt1 Ag Pt2 131.61(3) . . . . ?
Pt3 Pt1 Ag Pt2 72.30(2) . . . . ?
P2 Pt2 Ag Pt3 -146.51(11) . . . . ?
P5 Pt2 Ag Pt3 -39.07(7) . . . . ?
P4 Pt2 Ag Pt3 114.27(7) . . . . ?
Pt1 Pt2 Ag Pt3 73.01(2) . . . . ?
P2 Pt2 Ag Pt1 140.48(11) . . . . ?
P5 Pt2 Ag Pt1 -112.08(7) . . . . ?
P4 Pt2 Ag Pt1 41.26(7) . . . . ?
Pt3 Pt2 Ag Pt1 -73.01(2) . . . . ?
P1 Pt1 P4 C67 58.4(4) . . . . ?
I Pt1 P4 C67 -96.0(5) . . . . ?
Ag Pt1 P4 C67 -77.2(4) . . . . ?
Pt2 Pt1 P4 C67 -126.5(4) . . . . ?
Pt3 Pt1 P4 C67 -131.3(4) . . . . ?
P1 Pt1 P4 C73 -68.1(4) . . . . ?
I Pt1 P4 C73 137.5(4) . . . . ?
Ag Pt1 P4 C73 156.3(4) . . . . ?
Pt2 Pt1 P4 C73 107.0(4) . . . . ?
Pt3 Pt1 P4 C73 102.2(4) . . . . ?
P1 Pt1 P4 Pt2 -175.14(9) . . . . ?
I Pt1 P4 Pt2 30.5(3) . . . . ?
Ag Pt1 P4 Pt2 49.21(7) . . . . ?
Pt3 Pt1 P4 Pt2 -4.82(9) . . . . ?
P2 Pt2 P4 C67 -69.3(5) . . . . ?
P5 Pt2 P4 C67 142.8(5) . . . . ?
Ag Pt2 P4 C67 63.3(5) . . . . ?
Pt1 Pt2 P4 C67 112.1(5) . . . . ?
Pt3 Pt2 P4 C67 116.9(5) . . . . ?
P2 Pt2 P4 C73 64.0(4) . . . . ?
P5 Pt2 P4 C73 -83.9(5) . . . . ?
Ag Pt2 P4 C73 -163.4(4) . . . . ?
Pt1 Pt2 P4 C73 -114.5(4) . . . . ?
Pt3 Pt2 P4 C73 -109.8(4) . . . . ?
P2 Pt2 P4 Pt1 178.51(10) . . . . ?
P5 Pt2 P4 Pt1 30.6(3) . . . . ?
Ag Pt2 P4 Pt1 -48.85(7) . . . . ?
Pt3 Pt2 P4 Pt1 4.77(9) . . . . ?
P4 Pt1 P1 C55 -117.9(5) . . . . ?
I Pt1 P1 C55 55.2(5) . . . . ?
Ag Pt1 P1 C55 -17.2(5) . . . . ?
Pt2 Pt1 P1 C55 -126.1(5) . . . . ?
Pt3 Pt1 P1 C55 78.4(5) . . . . ?
P4 Pt1 P1 C49 121.4(4) . . . . ?
I Pt1 P1 C49 -65.4(4) . . . . ?
Ag Pt1 P1 C49 -137.9(4) . . . . ?
Pt2 Pt1 P1 C49 113.2(4) . . . . ?
Pt3 Pt1 P1 C49 -42.3(5) . . . . ?
P4 Pt1 P1 C61 0.4(5) . . . . ?
I Pt1 P1 C61 173.6(5) . . . . ?
Ag Pt1 P1 C61 101.1(5) . . . . ?
Pt2 Pt1 P1 C61 -7.7(6) . . . . ?
Pt3 Pt1 P1 C61 -163.3(5) . . . . ?
P3 Pt3 P5 C25 65.6(4) . . . . ?
I Pt3 P5 C25 -119.9(5) . . . . ?
Ag Pt3 P5 C25 -157.7(4) . . . . ?
Pt2 Pt3 P5 C25 -111.1(4) . . . . ?
Pt1 Pt3 P5 C25 -100.7(4) . . . . ?
P3 Pt3 P5 C19 -62.5(5) . . . . ?
I Pt3 P5 C19 112.0(5) . . . . ?
Ag Pt3 P5 C19 74.2(4) . . . . ?
Pt2 Pt3 P5 C19 120.7(5) . . . . ?
Pt1 Pt3 P5 C19 131.2(4) . . . . ?
P3 Pt3 P5 Pt2 176.74(9) . . . . ?
I Pt3 P5 Pt2 -8.8(4) . . . . ?
Ag Pt3 P5 Pt2 -46.57(7) . . . . ?
Pt1 Pt3 P5 Pt2 10.41(9) . . . . ?
P2 Pt2 P5 C25 -71.6(4) . . . . ?
P4 Pt2 P5 C25 75.7(5) . . . . ?
Ag Pt2 P5 C25 154.8(4) . . . . ?
Pt1 Pt2 P5 C25 99.1(4) . . . . ?
Pt3 Pt2 P5 C25 109.5(4) . . . . ?
P2 Pt2 P5 C19 62.1(4) . . . . ?
P4 Pt2 P5 C19 -150.7(4) . . . . ?
Ag Pt2 P5 C19 -71.6(4) . . . . ?
Pt1 Pt2 P5 C19 -127.2(4) . . . . ?
Pt3 Pt2 P5 C19 -116.8(5) . . . . ?
P2 Pt2 P5 Pt3 178.92(10) . . . . ?
P4 Pt2 P5 Pt3 -33.8(3) . . . . ?
Ag Pt2 P5 Pt3 45.26(7) . . . . ?
Pt1 Pt2 P5 Pt3 -10.40(9) . . . . ?
P5 Pt2 P2 C13 -153.9(5) . . . . ?
P4 Pt2 P2 C13 40.6(5) . . . . ?
Ag Pt2 P2 C13 -53.2(5) . . . . ?
Pt1 Pt2 P2 C13 42.6(6) . . . . ?
Pt3 Pt2 P2 C13 -152.2(5) . . . . ?
P5 Pt2 P2 C1 83.8(4) . . . . ?
P4 Pt2 P2 C1 -81.7(4) . . . . ?
Ag Pt2 P2 C1 -175.5(4) . . . . ?
Pt1 Pt2 P2 C1 -79.7(4) . . . . ?
Pt3 Pt2 P2 C1 85.5(4) . . . . ?
P5 Pt2 P2 C7 -33.8(5) . . . . ?
P4 Pt2 P2 C7 160.6(5) . . . . ?
Ag Pt2 P2 C7 66.9(5) . . . . ?
Pt1 Pt2 P2 C7 162.7(5) . . . . ?
Pt3 Pt2 P2 C7 -32.1(6) . . . . ?
P5 Pt3 P3 C31 8.0(6) . . . . ?
I Pt3 P3 C31 -170.5(6) . . . . ?
Ag Pt3 P3 C31 -98.4(6) . . . . ?
Pt2 Pt3 P3 C31 13.8(6) . . . . ?
Pt1 Pt3 P3 C31 165.7(6) . . . . ?
P5 Pt3 P3 C37 -112.0(4) . . . . ?
I Pt3 P3 C37 69.4(4) . . . . ?
Ag Pt3 P3 C37 141.6(4) . . . . ?
Pt2 Pt3 P3 C37 -106.2(4) . . . . ?
Pt1 Pt3 P3 C37 45.6(4) . . . . ?
P5 Pt3 P3 C43 125.5(4) . . . . ?
I Pt3 P3 C43 -53.0(4) . . . . ?
Ag Pt3 P3 C43 19.1(4) . . . . ?
Pt2 Pt3 P3 C43 131.3(4) . . . . ?
Pt1 Pt3 P3 C43 -76.8(4) . . . . ?
C13 P2 C1 C6 -129.2(10) . . . . ?
C7 P2 C1 C6 120.9(10) . . . . ?
Pt2 P2 C1 C6 -3.9(11) . . . . ?
C13 P2 C1 C2 55.3(11) . . . . ?
C7 P2 C1 C2 -54.5(11) . . . . ?
Pt2 P2 C1 C2 -179.3(8) . . . . ?
C6 C1 C2 C3 3.9(19) . . . . ?
P2 C1 C2 C3 179.5(11) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 C6 2(3) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C2 C1 C6 C5 -5.0(19) . . . . ?
P2 C1 C6 C5 179.5(11) . . . . ?
C13 P2 C7 C12 -159.1(11) . . . . ?
C1 P2 C7 C12 -47.6(11) . . . . ?
Pt2 P2 C7 C12 76.5(11) . . . . ?
C13 P2 C7 C8 23.1(12) . . . . ?
C1 P2 C7 C8 134.6(11) . . . . ?
Pt2 P2 C7 C8 -101.3(10) . . . . ?
C12 C7 C8 C9 -2(2) . . . . ?
P2 C7 C8 C9 176.3(11) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
C8 C9 C10 C11 1(3) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C8 C7 C12 C11 1(2) . . . . ?
P2 C7 C12 C11 -177.1(12) . . . . ?
C10 C11 C12 C7 1(2) . . . . ?
C1 P2 C13 C18 -0.9(12) . . . . ?
C7 P2 C13 C18 107.2(11) . . . . ?
Pt2 P2 C13 C18 -127.0(10) . . . . ?
C1 P2 C13 C14 174.8(9) . . . . ?
C7 P2 C13 C14 -77.1(11) . . . . ?
Pt2 P2 C13 C14 48.7(11) . . . . ?
C18 C13 C14 C15 -0.6(19) . . . . ?
P2 C13 C14 C15 -176.7(11) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C17 0(4) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C13 -2(3) . . . . ?
C14 C13 C18 C17 2(2) . . . . ?
P2 C13 C18 C17 177.3(12) . . . . ?
C25 P5 C19 C20 148.4(9) . . . . ?
Pt3 P5 C19 C20 -83.1(10) . . . . ?
Pt2 P5 C19 C20 13.8(11) . . . . ?
C25 P5 C19 C24 -33.5(12) . . . . ?
Pt3 P5 C19 C24 95.0(10) . . . . ?
Pt2 P5 C19 C24 -168.0(8) . . . . ?
C24 C19 C20 C21 0.8(19) . . . . ?
P5 C19 C20 C21 179.0(10) . . . . ?
C19 C20 C21 C22 1(2) . . . . ?
C20 C21 C22 C23 -2(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C20 C19 C24 C23 -2.3(18) . . . . ?
P5 C19 C24 C23 179.6(10) . . . . ?
C22 C23 C24 C19 2(2) . . . . ?
C19 P5 C25 C30 165.9(9) . . . . ?
Pt3 P5 C25 C30 34.2(11) . . . . ?
Pt2 P5 C25 C30 -55.5(11) . . . . ?
C19 P5 C25 C26 -16.7(13) . . . . ?
Pt3 P5 C25 C26 -148.4(10) . . . . ?
Pt2 P5 C25 C26 121.9(10) . . . . ?
C30 C25 C26 C27 -2(2) . . . . ?
P5 C25 C26 C27 -178.9(12) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C30 -1(3) . . . . ?
C26 C25 C30 C29 2.5(19) . . . . ?
P5 C25 C30 C29 -179.9(11) . . . . ?
C28 C29 C30 C25 -1(2) . . . . ?
C37 P3 C31 C32 46.9(11) . . . . ?
C43 P3 C31 C32 162.2(10) . . . . ?
Pt3 P3 C31 C32 -77.6(10) . . . . ?
C37 P3 C31 C36 -130.0(11) . . . . ?
C43 P3 C31 C36 -14.7(12) . . . . ?
Pt3 P3 C31 C36 105.5(11) . . . . ?
C36 C31 C32 C33 -3(2) . . . . ?
P3 C31 C32 C33 179.6(11) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 2(3) . . . . ?
C33 C34 C35 C36 -3(3) . . . . ?
C34 C35 C36 C31 0(3) . . . . ?
C32 C31 C36 C35 3(2) . . . . ?
P3 C31 C36 C35 179.7(12) . . . . ?
C31 P3 C37 C38 -126.0(10) . . . . ?
C43 P3 C37 C38 125.3(10) . . . . ?
Pt3 P3 C37 C38 4.7(11) . . . . ?
C31 P3 C37 C42 50.5(11) . . . . ?
C43 P3 C37 C42 -58.1(11) . . . . ?
Pt3 P3 C37 C42 -178.8(8) . . . . ?
C42 C37 C38 C39 -0.2(18) . . . . ?
P3 C37 C38 C39 176.4(9) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C38 C39 C40 C41 -3(2) . . . . ?
C39 C40 C41 C42 -1(2) . . . . ?
C38 C37 C42 C41 -3.6(18) . . . . ?
P3 C37 C42 C41 179.8(10) . . . . ?
C40 C41 C42 C37 4(2) . . . . ?
C31 P3 C43 C48 90.2(10) . . . . ?
C37 P3 C43 C48 -161.4(10) . . . . ?
Pt3 P3 C43 C48 -38.8(10) . . . . ?
C31 P3 C43 C44 -85.5(11) . . . . ?
C37 P3 C43 C44 22.9(12) . . . . ?
Pt3 P3 C43 C44 145.5(10) . . . . ?
C48 C43 C44 C45 1(2) . . . . ?
P3 C43 C44 C45 176.9(11) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C44 C45 C46 C47 -1(3) . . . . ?
C45 C46 C47 C48 0(3) . . . . ?
C44 C43 C48 C47 -2.2(19) . . . . ?
P3 C43 C48 C47 -178.0(10) . . . . ?
C46 C47 C48 C43 1(2) . . . . ?
C55 P1 C49 C50 -124.3(11) . . . . ?
C61 P1 C49 C50 126.3(11) . . . . ?
Pt1 P1 C49 C50 -4.2(12) . . . . ?
C55 P1 C49 C54 57.9(12) . . . . ?
C61 P1 C49 C54 -51.5(11) . . . . ?
Pt1 P1 C49 C54 178.0(9) . . . . ?
C54 C49 C50 C51 -2(2) . . . . ?
P1 C49 C50 C51 -179.8(11) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 C53 3(3) . . . . ?
C51 C52 C53 C54 -4(3) . . . . ?
C52 C53 C54 C49 1(3) . . . . ?
C50 C49 C54 C53 2(2) . . . . ?
P1 C49 C54 C53 179.5(12) . . . . ?
C49 P1 C55 C60 175.5(10) . . . . ?
C61 P1 C55 C60 -76.5(11) . . . . ?
Pt1 P1 C55 C60 51.6(11) . . . . ?
C49 P1 C55 C56 -3.0(13) . . . . ?
C61 P1 C55 C56 105.0(12) . . . . ?
Pt1 P1 C55 C56 -126.9(11) . . . . ?
C60 C55 C56 C57 4(2) . . . . ?
P1 C55 C56 C57 -177.9(14) . . . . ?
C55 C56 C57 C58 -5(3) . . . . ?
C56 C57 C58 C59 5(3) . . . . ?
C57 C58 C59 C60 -3(3) . . . . ?
C56 C55 C60 C59 -2(2) . . . . ?
P1 C55 C60 C59 179.6(12) . . . . ?
C58 C59 C60 C55 2(3) . . . . ?
C55 P1 C61 C62 14.5(11) . . . . ?
C49 P1 C61 C62 127.5(10) . . . . ?
Pt1 P1 C61 C62 -105.7(9) . . . . ?
C55 P1 C61 C66 -164.6(9) . . . . ?
C49 P1 C61 C66 -51.7(9) . . . . ?
Pt1 P1 C61 C66 75.1(9) . . . . ?
C66 C61 C62 C63 -0.4(17) . . . . ?
P1 C61 C62 C63 -179.6(9) . . . . ?
C61 C62 C63 C64 -3.1(19) . . . . ?
C62 C63 C64 C65 7(2) . . . . ?
C63 C64 C65 C66 -7(2) . . . . ?
C64 C65 C66 C61 3(2) . . . . ?
C62 C61 C66 C65 0.6(17) . . . . ?
P1 C61 C66 C65 179.8(10) . . . . ?
C73 P4 C67 C68 -171.9(9) . . . . ?
Pt1 P4 C67 C68 58.0(10) . . . . ?
Pt2 P4 C67 C68 -38.5(11) . . . . ?
C73 P4 C67 C72 12.3(12) . . . . ?
Pt1 P4 C67 C72 -117.8(10) . . . . ?
Pt2 P4 C67 C72 145.7(9) . . . . ?
C72 C67 C68 C69 -2.0(19) . . . . ?
P4 C67 C68 C69 -178.2(11) . . . . ?
C67 C68 C69 C70 1(2) . . . . ?
C68 C69 C70 C71 -1(2) . . . . ?
C69 C70 C71 C72 2(2) . . . . ?
C70 C71 C72 C67 -3(2) . . . . ?
C68 C67 C72 C71 3.3(18) . . . . ?
P4 C67 C72 C71 179.1(10) . . . . ?
C67 P4 C73 C78 -148.3(10) . . . . ?
Pt1 P4 C73 C78 -19.8(11) . . . . ?
Pt2 P4 C73 C78 69.7(10) . . . . ?
C67 P4 C73 C74 44.1(11) . . . . ?
Pt1 P4 C73 C74 172.5(8) . . . . ?
Pt2 P4 C73 C74 -97.9(10) . . . . ?
C78 C73 C74 C75 3.5(18) . . . . ?
P4 C73 C74 C75 171.2(10) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C77 -1(2) . . . . ?
C75 C76 C77 C78 3(2) . . . . ?
C74 C73 C78 C77 -1.7(19) . . . . ?
P4 C73 C78 C77 -169.6(10) . . . . ?
C76 C77 C78 C73 -1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.187


_database_code_depnum_ccdc_archive 'CCDC 978244'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Pt3(u2-Cl)(u-PPh2)2(PPh3)3]PF6(4(PF6))

_audit_creation_method           'HARDCOPY CIF'

_chemical_name_systematic        
; 
? 
;
_chemical_name_common            '[Pt3(u2-Cl)(u-PPh2)2(PPh3)3]PF6(4(PF6))'
_chemical_formula_sum            'C78 H65 Cl F6 P6 Pt3'
_chemical_formula_moiety         'C78 H65 Cl F6 P6 Pt3'

_chemical_formula_weight         1922.41
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_Int_Tables_number      ?

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   15.185(1)
_cell_length_b                   16.940(3)
_cell_length_c                   27.518(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 86.76(8)
_cell_angle_gamma                90.00
_cell_volume                     7067.6
_cell_formula_units_Z            4

_diffrn_ambient_temperature      293.15

_diffrn_source                   ?

_diffrn_radiation_probe          x-ray


_exptl_crystal_density_diffrn    1.79
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_special_details           
;
cryst. dimens, mm	0.1 x 0.1 x 0.13
;
_refine_ls_R_factor_gt           0.0621
_refine_special_details          
; 
diffractometer	Enraf Nonius CAD4 4F
radiation (graphite monochromator)	MoKα1 (λ = 0.70930 Å)
linear absorption coeff, cm-1 	64.2
scan width, deg	1 + 0.35 tgq
step width, deg	0.04
scan θ/scan ω	2
scan speed deg/s	0.083
sinθ/\lmax Å-1	0.66188
2θ limits deg	1  28
octants collected	+-h +k +l
no of data collected	14309
Sdt error in an observn of unit wt,e	1.4
largest shift/esd, final cycle	3.0
largest peak in final diff map e/Å3	1.1
;


loop_
_atom_site_label
_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 
#where there is disorder include an extra column with s.o.f in range 0-1
Pt1 0.44649(5) 0.73796(5) 0.19254(3) 2.64(2) Uani
Pt2 0.31657(4) 0.73681(5) 0.11904(3) 2.24(2) Uani
Pt3 0.26617(5) 0.72089(5) 0.22185(3) 2.54(2) Uani
P2 0.2709(4) 0.7505(3) 0.0429(2) 2.9(1) Uani
P5 0.1815(3) 0.7317(3) 0.1602(2) 2.32(9) Uani
P1 0.5820(3) 0.7552(3) 0.2203(2) 2.9(3) Uani
P4 0.4635(3) 0.7431(3) 0.1134(2) 2.9(1) Uani
P3 0.1719(4) 0.7306(4) 0.2867(2) 3.2(1) Uani
Cl1 0.3888(5) 0.7108(5) 0.2725(3) 6.5(1) Uani
C1 0.587(1) 0.849(1) 0.2510(8) 3.3(2) Uani
C2 0.673(2) 0.884(2) 0.250(1) 6.7(2) Uani
C3 0.683(2) 0.960(2) 0.276(3) 6.3(2) Uani
C4 0.601(2) 0.991(2) 0.303(1) 6.1(2) Uani
C5 0.532(2) 0.951(2) 0.302(1) 6.5(2) Uani
C6 0.524(2) 0.883(1) 0.277(1) 4.6(2) Uani
C7 0.604(1) 0.682(1) 0.2715(9) 3.6(2) Uani
C8 0.651(2) 0.702(2) 0.311(1) 5.3(2) Uani
C9 0.668(2) 0.640(2) 0.340(1) 5.5(2) Uani
C10 0.650(2) 0.563(2) 0.329(1) 6.5(2) Uani
C11 0.605(2) 0.550(2) 0.291(1) 7.2(2) Uani
C12 0.581(2) 0.612(2) 0.261(1) 5.5(2) Uani
C13 0.679(1) 0.748(1) 0.1747(8) 2.5(2) Uani
C14 0.732(2) 0.686(1) 0.178(1) 4.8(2) Uani
C15 0.802(2) 0.682(2) 0.143(1) 6.0(2) Uani
C16 0.817(2) 0.739(2) 0.112(1) 5.5(2) Uani
C17 0.765(1) 0.806(1) 0.1094(9) 3.9(2) Uani
C18 0.690(1) 0.809(1) 0.1444(9) 4.1(2) Uani
C19 0.350(1) 0.759(1) -0.0117(8) 3.2(2) Uani
C20 0.416(1) 0.699(1) -0.0154(9) 4.1(2) Uani
C21 0.476(2) 0.698(2) -0.055(1) 5.9(2) Uani
C22 0.461(2) 0.763(2) -0.093(1) 6.7(2) Uani
C23 0.403(2) 0.812(2) -0.090(1) 5.9(2) Uani
C24 0.343(2) 0.810(1) -0.048(1) 4.8(2) Uani
C25 0.207(1) 0.667(1) 0.0229(9) 3.9(2) Uani
C26 0.144(1) 0.671(1) -0.0156(9) 4.2(2) Uani
C27 0.107(2) 0.599(2) -0.027(1) 6.6(2) Uani
C28 0.125(2) 0.536(2) -0.009(1) 5.9(2) Uani
C29 0.179(1) 0.524(1) 0.031(1) 4.2(2) Uani
C30 0.219(1) 0.594(1) 0.0432(9) 4.0(2) Uani
C31 0.209(1) 0.839(1) 0.0407(8) 2.8(2) Uani
C32 0.118(2) 0.846(1) 0.037(1) 4.8(2) Uani
C33 0.070(2) 0.917(2) 0.041(1) 5.2(2) Uani
C34 0.119(2) 0.989(2) 0.041(1) 5.2(2) Uani
C35 0.209(2) 0.987(2) 0.043(1) 5.2(2) Uani
C36 0.25(2) 0.909(2) 0.042(1) 5.4(2) Uani
C37 0.202(1) 0.823(1) 0.3172(8) 2.6(2) Uani
C38 0.187(2) 0.888(2) 0.292(1) 6.2(2) Uani
C39 0.221(2) 0.963(2) 0.306(1) 6.3(2) Uani
C40 0.266(2) 0.965(2) 0.351(1) 5.1(2) Uani
C41 0.268(2) 0.893(2) 0.379(1) 5.8(2) Uani
C42 0.238(1) 0.822(1) 0.3592(9) 3.7(2) Uani
C43 0.056(2) 0.733(1) 0.291(1) 4.5(2) Uani
C44 0.017(2) 0.667(2) 0.260(1) 5.4(2) Uani
C45 -0.075(2) 0.664(2) 0.258(1) 5.7(2) Uani
C46 -0.125(2) 0.720(2) 0.275(1) 7.4(2) Uani
C47 -0.094(2) 0.785(2) 0.290(2) 8.6(2) Uani
C48 -0.002(2) 0.783(2) 0.300(1) 7.2(2) Uani
C49 0.177(1) 0.653(1) 0.3330(9) 3.6(2) Uani
C50 0.117(2) 0.662(1) 0.374(1) 4.4(2) Uani
C51 0.118(2) 0.595(2) 0.411(1) 5.2(2) Uani
C52 0.183(2) 0.538(2) 0.404(1) 6.4(2) Uani
C53 0.238(2) 0.535(1) 0.363(1) 4.8(2) Uani
C54 0.234(2) 0.591(2) 0.327(1) 5.6(2) Uani
C55 0.509(1) 0.837(1) 0.0857(9) 3.4(2) Uani
C56 0.497(2) 0.905(1) 0.110(1) 4.6(2) Uani
C57 0.529(2) 0.976(3) 0.096(3) 5.0(2) Uani
C58 0.569(2) 0.977(2) 0.050(1) 6.8(2) Uani
C59 0.579(2) 0.909(2) 0.023(1) 7.7(2) Uani
C60 0.552(2) 0.832(2) 0.035(1) 6.0(2) Uani
C61 0.525(2) 0.659(2) 0.088(1) 4.9(2) Uani
C62 0.486(1) 0.588(1) 0.0870(8) 3.0(2) Uani
C63 0.521(2) 0.524(1) 0.067(3) 4.8(2) Uani
C64 0.609(2) 0.524(2) 0.044(1) 5.4(2) Uani
C65 0.654(2) 0.598(1) 0.045(1) 4.7(2) Uani
C66 0.606(2) 0.666(1) 0.064(1) 4.7(2) Uani
C67 0.114(1) 0.818(1) 0.1599(8) 2.9(2) Uani
C68 0.156(2) 0.892(1) 0.161(1) 4.3(2) Uani
C69 0.115(2) 0.964(1) 0.165(1) 4.5(2) Uani
C70 0.024(2) 0.962(1) 0.168(1) 5.1(2) Uani
C71 -0.030(2) 0.888(1) 0.175(1) 5.0(2) Uani
C72 0.025(2) 0.813(1) 0.172(1) 4.3(2) Uani
C73 0.114(1) 0.650(1) 0.1459(9) 3.5(2) Uani
C74 0.045(1) 0.649(1) 0.1169(9) 3.4(2) Uani
C75 0.000(1) 0.589(1) 0.105(1) 4.7(2) Uani
C76 0.023(2) 0.516(2) 0.127(1) 7.0(2) Uani
C77 0.092(2) 0.510(2) 0.154(1) 5.2(2) Uani
C78 0.129(7) 0.578(1) 0.165(1) 4.6(2) Uani
P6 0.1391(7) 0.2506(5) 0.0446(4) 16.2(2) Uani
F11 0.130(2) 0.174(2) 0.089(1) 7.9(3) Uiso
F12 0.195(7) 0.177(2) 0.072(1) 6.4(3) Uiso
F21 0.056(2) 0.279(2) 0.086(1) 8.2(3) Uiso
F22 0.133(2) 0.320(2) 0.094(1) 5.9(3) Uiso
F31 0.204(2) 0.299(2) 0.091(1) 7.7(3) Uiso
F32 0.236(2) 0.289(2) 0.054(2) 7.1(3) Uiso
F41 0.101(2) 0.182(2) 0.009(1) 7.4(3) Uiso
F42 0.041(2) 0.238(2) 0.041(1) 6.3(3) Uiso
F51 0.138(2) 0.321(2) 0.007(1) 6.7(3) Uiso
F52 0.068(2) 0.285(2) 0.002(2) 6.7(3) Uiso
F61 0.239(2) 0.254(2) 0.014(1) 7.7(3) Uiso
F62 0.214(2) 0.190(2) 0.010(1) 6.8(3) Uiso
H2 0.7304 0.8596 0.2285 5 Uiso
H3 0.7430 0.9907 0.2755 5 Uiso
H4 0.6089 1.0463 0.3130 5 Uiso
H5 0.476 0.9730 0.3265 5 Uiso
H6 0.4600 0.8508 0.2795 5 Uiso
H8 0.6715 0.7574 0.3173 5 Uiso
H9 0.6967 0.6486 0.3728 5 Uiso
H10 0.6673 0.5208 0.3530 5 Uiso
H11 0.5921 0.4905 0.2775 5 Uiso
H12 0.5467 0.6021 0.2319 5 Uiso
H14 0.7194 0.6402 0.2036 5 Uiso
H15 0.8406 0.6271 0.1447 5 Uiso
H16 0.8745 0.7307 0.0857 5 Uiso
H17 0.7806 0.8538 0.0858 5 Uiso
H18 0.6443 0.8589 0.1468 5 Uiso
H20 0.4205 0.6552 0.0100 5 Uiso
H21 0.5275 0.6605 -0.0546 5 Uiso
H22 0.5120 0.7586 -0.1222 5 Uiso
H23 0.3992 0.8495 -0.1187 5 Uiso
H24 0.2912 0.8518 -0.0452 5 Uiso
H26 0.1324 0.7227 -0.0327 5 Uiso
H27 0.0508 0.6049 -0.0492 5 Uiso
H28 0.1018 0.4840 -0.0246 5 Uiso
H29 0.1902 0.4710 0.0485 5 Uiso
H30 0.2580 0.5904 0.0749 5 Uiso
H32 0.0844 0.7929 0.0343 5 Uiso
H33 0.0001 0.9138 0.0416 5 Uiso
H34 0.0837 1.0405 0.0398 5 Uiso
H35 0.2476 1.0379 0.0443 5 Uiso
H36 0.3227 0.9090 0.0474 5 Uiso
H38 0.1541 0.8802 0.2620 5 Uiso
H39 0.2094 1.0165 0.2868 5 Uiso
H40 0.2990 1.010 0.3624 5 Uiso
H41 0.2951 0.8969 0.4134 5 Uiso
H42 0.2442 0.7689 0.3768 5 Uiso
H44 0.0571 0.6233 0.2425 5 Uiso
H45 -0.1108 0.6108 0.2504 5 Uiso
H46 -0.1962 0.7160 0.2725 5 Uiso
H47 -0.1352 0.8341 0.2933 5 Uiso
H4S 0.0276 0.8340 0.3143 5 Uiso
H50 0.0729 0.7052 0.3775 5 Uiso
H51 0.0718 0.5954 0.4400 5 Uiso
H52 0.1892 0.4943 0.4308 5 Uiso
H53 0.2855 0.4919 0.3609 5 Uiso
H54 0.2747 0.5845 0.2943 5 Uiso
H56 0.4614 0.9009 0.1426 5 Uiso
H57 0.5138 1.0231 0.1155 5 Uiso
H58 0.5966 1.0311 0.0362 5 Uiso
H59 0.6140 0.9134 -0.0107 5 Uiso
H60 0.5547 0.784 0.0140 5 Uiso
H62 0.4170 0.5827 0.0991 5 Uiso
H63 0.4879 0.4709 0.0720 5 Uiso
H64 0.6314 0.4712 0.0308 5 Uiso
H65 0.7159 0.5999 0.0271 5 Uiso
H66 0.6431 0.7191 0.065 5 Uiso
H68 0.2241 0.8877 0.1588 5 Uiso
H69 0.1437 1.0146 0.1657 5 Uiso
H70 -0.0092 1.0121 0.1703 5 Uiso
H71 -0.0973 0.8921 0.1797 5 Uiso
H72 -0.0072 0.7630 0.1775 5 Uiso
H74 0.0258 0.7016 0.1040 5 Uiso
H75 -0.0508 0.5906 0.0832 5 Uiso
H76 -0.0166 0.4633 0.1192 5 Uiso
H77 0.1163 0.4584 0.1606 5 Uiso
H78 0.1706 0.5737 0.1959 5 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
? ? ?


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
? ? ? ?

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
? ? ? ? ? ? ? ? ? ?

#END
#Attach the next CIF data_number_n+1 below


_database_code_depnum_ccdc_archive 'CCDC 980719'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_[Pt3(u-Br)(u-PPh2)2(PPh3)3]OH

_audit_creation_method           'HARDCOPY CIF WRITTEN AT THE CCDC'

_chemical_name_systematic        
; 
? 
;
_chemical_name_common            '[Pt3(u-Br)(u-PPh2)2(PPh3)3]OH'
_chemical_formula_sum            'C78 H66 Br1 O1 P5 Pt3'
_chemical_formula_moiety         'C78 H66 Br1 O1 P5 Pt3'
_chemical_formula_weight         1838.9
_chemical_melting_point          ?
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_Int_Tables_number      ?

loop_
_symmetry_equiv_pos_as_xyz
?
?
?

_cell_length_a                   15.206(1)
_cell_length_b                   16.924(8)
_cell_length_c                   27.553(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.825(7)
_cell_angle_gamma                90.00
_cell_volume                     7082.1
_cell_formula_units_Z            4

_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       ?
_exptl_crystal_colour            ?

_exptl_special_details           
;
cryst. dimens, mm	0.1 x 0.08 x 0.11
;

_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_refine_ls_R_factor_gt           0.0455
_refine_special_details          
; 
diffractometer	Enraf Nonius CAD4 4F
radiation (graphite monochromator)	MoKα1 (λ = 0.70930 Å)
linear absorption coeff, cm-1 	69.74
scan width, deg	1 + 0.35 tg?
step width, deg	0.04
scan θ/scan ω	2
scan speed deg/s	0.083
sinθ/\lmax Å-1	0.59582
2θ limits deg	1  25
octants collected	+h +k +-l
no of data collected	10025
no of unique data used	6864 (I < 6?(I))
Sdt error in an observn of unit wt, e	1.2
largest shift/esd, final cycle	3.8 (Y C (64))
largest peak in final diff map e/Å3	1.5

;

loop_
_atom_site_label
_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 
#where there is disorder include an extra column with s.o.f in range 0-1
Pt1 0.55166(3) 0.26298(4) 0.19397(2) 2.45(1) Uani
Pt2 0.68426(3) 0.26272(3) 0.12094(2) 2.05(1) Uani
Pt3 0.73484(3) 0.28021(4) 0.22402(2) 2.36(1) Uani
Br 0.6084(1) 0.2928(1) 0.27902(6) 4.75(5) Uani
P1 0.4149(2) 0.2447(2) 0.2191(1) 2.63(8) Uani
P2 0.7307(2) 0.2478(2) 0.0444(1) 2.58(8) Uani
P3 0.8312(2) 0.2712(2) 0.2881(1) 2.60(8) Uani
P4 0.5359(2) 0.2553(2) 0.1140(1) 2.46(8) Uani
P5 0.8184(2) 0.2672(2) 0.1615(1) 2.14(7) Uani
C1 0.400(1) 0.1498(9) 0.2487(5) 2.9(4) Uani
C2 0.319(1) 0.115(1) 0.2489(8) 5.2(5) Uani
C3 0.305(2) 0.043(1) 0.2711(9) 7.4(8) Uani
C4 0.375(2) 0.008(1) 0.296(1) 7.8(8) Uani
C5 0.458(2) 0.041(2) 0.2990(9) 7.6(8) Uani
C6 0.471(1) 0.114(1) 0.2732(8) 5.6(6) Uani
C7 0.386(1) 0.316(1) 0.2663(6) 3.1(4) Uani
C8 0.351(1) 0.293(1) 0.3101(6) 4.9(5) Uani
C9 0.329(1) 0.353(2) 0.3400(8) 6.4(7) Uani
C10 0.341(1) 0.431(2) 0.3322(9) 6.8(7) Uani
C11 0.379(2) 0.452(1) 0.2917(9) 6.6(8) Uani
C12 0.404(1) 0.392(1) 0.2585(8) 5.7(6) Uani
C13 0.3219(9) 0.2509(9) 0.1752(6) 3.3(4) Uani
C14 0.269(1) 0.315(1) 0.1726(6) 4.3(4) Uani
C15 0.197(1) 0.316(1) 0.1384(9) 6.6(6) Uani
C16 0.183(1) 0.258(1) 0.1052(7) 5.3(6) Uani
C17 0.235(1) 0.193(1) 0.1072(7) 4.3(5) Uani
C18 0.308(1) 0.187(1) 0.1433(6) 3.5(4) Uani
C19 0.651(1) 0.2425(9) -0.0076(5) 2.8(3) Uani
C20 0.585(1) 0.297(1) -0.0120(6) 4.1(4) Uani
C21 0.528(1) 0.299(1) -0.0485(7) 4.4(5) Uani
C22 0.535(1) 0.244(1) -0.0871(7) 5.9(5) Uani
C23 0.605(1) 0.187(1) -0.0845(7) 5.2(5) Uani
C24 0.662(1) 0.188(1) -0.0451(6) 4.0(5) Uani
C25 0.7950(9) 0.3339(9) 0.0244(5) 2.7(4) Uani
C26 0.856(1) 0.328(1) -0.0104(6) 4.5(5) Uani
C27 0.898(2) 0.396(2) -0.0223(9) 7.4(9) Uani
C28 0.880(2) 0.469(2) -0.005(1) 6.6(8) Uani
C29 0.818(1) 0.472(1) 0.0295(8) 5.0(5) Uani
C30 0.779(1) 0.4048(9) 0.0453(6) 3.3(4) Uani
C31 0.794(1) 0.157(1) 0.0401(6) 3.2(4) Uani
C32 0.886(1) 0.155(1) 0.0401(6) 3.7(4) Uani
C33 0.926(1) 0.082(1) 0.0414(7) 4.8(6) Uani
C34 0.882(1) 0.011(1) 0.0434(7) 5.8(6) Uani
C35 0.792(2) 0.015(1) 0.0441(7) 5.3(6) Uani
C36 0.747(1) 0.087(1) 0.0445(6) 3.8(4) Uani
C37 0.801(1) 0.179(1) 0.3170(6) 3.3(4) Uani
C38 0.812(2) 0.111(1) 0.2912(7) 5.4(6) Uani
C39 0.779(2) 0.039(1) 0.311(1) 7.0(8) Uani
C40 0.738(2) 0.036(1) 0.3525(9) 4.8(6) Uani
C41 0.731(1) 0.104(1) 0.3782(8) 6.7(6) Uani
C42 0.766(1) 0.175(1) 0.3599(7) 4.0(4) Uani
C43 0.951(1) 0.271(1) 0.2801(6) 3.8(4) Uani
C44 0.984(1) 0.337(2) 0.2612(7) 5.1(6) Uani
C45 1.079(2) 0.340(2) 0.2558(9) 9.1(7) Uani
C46 1.133(2) 0.276(2) 0.274(1) 9(1) Uani
C47 1.093(2) 0.217(2) 0.292(1) 9(1) Uani
C48 1.003(1) 0.208(2) 0.2974(9) 6.3(6) Uani
C49 0.829(1) 0.3461(9) 0.3345(6) 3.0(3) Uani
C50 0.884(1) 0.342(1) 0.3761(6) 3.5(4) Uani
C51 0.885(1) 0.403(1) 0.4106(7) 4.1(5) Uani
C52 0.833(2) 0.464(1) 0.4056(8) 4.9(6) Uani
C53 0.772(1) 0.468(1) 0.3658(9) 5.1(6) Uani
C54 0.770(1) 0.410(1) 0.3306(7) 4.1(5) Uani
C55 0.493(1) 0.1644(8) 0.0880(6) 2.8(3) Uani
C56 0.504(1) 0.097(1) 0.1151(8) 4.7(5) Uani
C57 0.474(2) 0.026(1) 0.096(1) 7.0(7) Uani
C58 0.432(2) 0.018(2) 0.055(1) 8.0(8) Uani
C59 0.430(2) 0.084(1) 0.0224(9) 6.6(7) Uani
C60 0.456(1) 0.157(1) 0.0437(8) 6.2(6) Uani
C61 0.4728(9) 0.3380(9) 0.0887(5) 2.5(3) Uani
C62 0.514(1) 0.411(1) 0.0878(7) 3.6(5) Uani
C63 0.477(2) 0.476(1) 0.0685(9) 5.4(6) Uani
C64 0.396(2) 0.472(1) 0.0458(9) 5.5(6) Uani
C65 0.351(1) 0.401(2) 0.0438(7) 5.6(6) Uani
C66 0.390(1) 0.333(1) 0.0645(8) 5.0(5) Uani
C67 0.884(1) 0.1774(9) 0.1626(6) 3.1(3) Uani
C68 0.843(1) 0.106(1) 0.1613(6) 2.8(4) Uani
C69 0.889(2) 0.039(1) 0.1649(8) 6.5(6) Uani
C70 0.979(2) 0.039(1) 0.1715(8) 5.4(6) Uani
C71 1.025(1) 0.112(1) 0.1749(9) 5.7(6) Uani
C72 0.979(1) 0.183(1) 0.1689(7) 3.6(4) Uani
C73 0.8884(9) 0.351(1) 0.1505(6) 3.5(4) Uani
C74 0.954(1) 0.347(1) 0.1163(6) 3.7(4) Uani
C75 1.000(1) 0.419(2) 0.1045(9) 5.3(6) Uani
C76 0.982(1) 0.487(2) 0.126(1) 5.9(7) Uani
C77 0.913(2) 0.488(1) 0.157(1) 6.7(7) Uani
C78 0.867(1) 0.422(1) 0.1702(9) 5.5(6) Uani
O 0.1388(7) 0.2509(5) -0.0471(4) 2.9(2) Uani
H2 0.24(1) 0.14(1) 0.227(7) 3 Uiso
H3 0.24(1) 0.00(1) 0.283(7) 3 Uiso
H4 0.36(1) -0.05(1) 0.299(6) 3 Uiso
H5 0.51(1) 0.01(1) 0.291(6) 3 Uiso
H6 0.51(1) 0.15(1) 0.289(6) 3 Uiso
H8 0.35(1) 0.25(1) 0.323(6) 3 Uiso
H9 0.33(1) 0.34(1) 0.341(6) 3 Uiso
H10 0.32(1) 0.47(1) 0.373(6) 3 Uiso
H11 0.38(1) 0.51(1) 0.300(7) 3 Uiso
H12 0.45(1) 0.41(1) 0.234(7) 3 Uiso
H14 0.28(1) 0.37(1) 0.179(7) 3 Uiso
H15 0.19(1) 0.36(1) 0.135(6) 3 Uiso
H16 0.11(1) 0.25(1) 0.081(6) 3 Uiso
H17 0.24(1) 0.13(1) 0.095(6) 3 Uiso
H18 0.36(1) 0.12(1) 0.146(7) 3 Uiso
H20 0.58(1) 0.34(1) 0.012(6) 3 Uiso
H21 0.48(1) 0.37(1) -0.043(6) 3 Uiso
H22 0.50(1) 0.25(1) -0.114(6) 3 Uiso
H23 0.61(1) 0.15(1) -0.106(6) 3 Uiso
H24 0.70(1) 0.15(1) -0.042(6) 3 Uiso
H26 0.88(1) 0.27(1) -0.024(6) 3 Uiso
H27 0.92(1) 0.39(1) -0.040(7) 3 Uiso
H28 0.90(1) 0.51(1) -0.012(7) 3 Uiso
H29 0.80(1) 0.50(1) 0.040(7) 3 Uiso
H30 0.74(1) 0.41(1) 0.069(6) 3 Uiso
H32 0.94(1) 0.23(1) 0.026(6) 3 Uiso
H33 0.99(1) 0.06(1) 0.045(7) 3 Uiso
H34 0.93(1) -0.00(1) 0.052(7) 3 Uiso
H35 0.76(1) -0.01(1) 0.044(7) 3 Uiso
H36 0.69(1) 0.11(1) 0.042(6) 3 Uiso
H38 0.85(1) 0.12(1) 0.273(7) 3 Uiso
H39 0.81(1) -0.00(1) 0.293(6) 3 Uiso
H40 0.70(1) -0.05(1) 0.360(7) 3 Uiso
H41 0.70(1) 0.13(1) 0.411(7) 3 Uiso
H42 0.74(1) 0.21(1) 0.366(6) 3 Uiso
H44 0.94(1) 0.39(1) 0.251(6) 3 Uiso
H45 1.10(1) 0.37(1) 0.249(6) 3 Uiso
H46 1.22(1) 0.24(1) 0.268(6) 3 Uiso
H47 1.13(1) 0.20(1) 0.314(7) 3 Uiso
H48 0.97(1) 0.16(1) 0.311(7) 3 Uiso
H50 0.94(1) 0.30(1) 0.377(6) 3 Uiso
H51 0.94(1) 0.42(1) 0.438(7) 3 Uiso
H52 0.83(1) 0.52(1) 0.434(6) 3 Uiso
H53 0.74(1) 0.53(1) 0.374(7) 3 Uiso
H54 0.73(1) 0.40(1) 0.299(6) 3 Uiso
H56 0.51(1) 0.09(1) 0.147(6) 3 Uiso
H57 0.49(1) -0.01(1) 0.111(7) 3 Uiso
H58 0.41(1) -0.05(1) 0.035(7) 3 Uiso
H59 0.40(1) 0.09(1) -0.009(7) 3 Uiso
H60 0.43(1) 0.19(1) 0.024(6) 3 Uiso
H62 0.58(1) 0.43(1) 0.089(6) 3 Uiso
H63 0.52(1) 0.54(1) 0.075(6) 3 Uiso
H64 0.35(1) 0.53(1) 0.021(7) 3 Uiso
H65 0.31(1) 0.40(1) 0.040(6) 3 Uiso
H66 0.38(1) 0.30(1) 0.062(6) 3 Uiso
H68 0.79(1) 0.09(1) 0.165(7) 3 Uiso
H69 0.84(1) -0.00(1) 0.156(7) 3 Uiso
H70 1.02(1) -0.01(1) 0.178(6) 3 Uiso
H71 1.11(1) 0.12(1) 0.194(6) 3 Uiso
H72 1.00(1) 0.24(1) 0.163(6) 3 Uiso
H74 0.98(1) 0.29(1) 0.083(6) 3 Uiso
H75 1.04(1) 0.42(1) 0.080(6) 3 Uiso
H76 1.00(1) 0.55(1) 0.102(7) 3 Uiso
H77 0.89(1) 0.54(1) 0.156(7) 3 Uiso
H78 0.79(1) 0.44(1) 0.197(7) 3 Uiso

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
? ? ?



loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
? ? ? ?

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
? ? ? ? ? ? ? ? ? ?

#END
#Attach the next CIF data_number_n+1 below

_database_code_depnum_ccdc_archive 'CCDC 980720'
