Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'P. Pringle'
'R. Tom Baker'
'Matthew L. Clarke'
'Dianne Ellis'
'Kate L. Mason'
'A. Orpen'
'Richard L. Wingad'
'Damien A. Zaher'

_publ_contact_author_name        'Prof P Pringle'
_publ_contact_author_address     
;
School of Chemistry
University of Bristol
Cantock's Close
BRISTOL
BS8 1TS
;

_publ_contact_author_email       PAUL.PRINGLE@BRIS.AC.UK

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Rhodium-catalysed hydroformylation using
fluoroarylphosphines and a comparison of platinum(0, II), palladium(II),
rhodium(I) and iridium(I) complexes of P{C6H3(CF3)2-3,5}3 and P(C6F5)3.
;

data_1a-kcma
_database_code_depnum_ccdc_archive 'CCDC 257444'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C48 H18 Cl2 F36 P2 Pt'
_chemical_formula_weight         1606.55
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.372(2)
_cell_length_b                   11.649(2)
_cell_length_c                   12.263(3)
_cell_angle_alpha                69.43(2)
_cell_angle_beta                 86.03(2)
_cell_angle_gamma                85.137(15)
_cell_volume                     1381.0(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    2.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60733
_exptl_absorpt_correction_T_max  0.84078
_exptl_absorpt_process_details   'XPREP (Sheldrick 1996)'

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       ?
_diffrn_measurement_method       ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6660
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         25.04
_reflns_number_total             4735
_reflns_number_observed          4735
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1998)'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'Bruker SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1998)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1998)'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+1.6500P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0060(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4735
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_obs          0.0190
_refine_ls_wR_factor_all         0.0488
_refine_ls_wR_factor_obs         0.0488
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.027
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.02038(6) Uani 1 d S .
Cl1 Cl -0.17870(6) 0.13238(6) -0.00026(6) 0.03253(14) Uani 1 d . .
P1 P -0.10685(6) -0.15357(5) 0.14029(5) 0.01941(12) Uani 1 d . .
C1 C -0.2412(2) -0.2060(2) 0.0856(2) 0.0223(5) Uani 1 d . .
C2 C -0.2962(2) -0.1297(2) -0.0178(2) 0.0259(5) Uani 1 d . .
H2 H -0.2605(2) -0.0536(2) -0.0613(2) 0.031 Uiso 1 calc R .
C3 C -0.4034(3) -0.1650(3) -0.0572(2) 0.0301(5) Uani 1 d . .
F1 F -0.3687(2) -0.0500(2) -0.2553(2) 0.0654(6) Uani 1 d . .
F2 F -0.5067(3) 0.0270(2) -0.1585(2) 0.0706(7) Uani 1 d . .
F3 F -0.5542(2) -0.1246(2) -0.2041(2) 0.0649(6) Uani 1 d . .
C4 C -0.4577(3) -0.2744(3) 0.0048(2) 0.0345(6) Uani 1 d . .
H4 H -0.5320(3) -0.2970(3) -0.0221(2) 0.041 Uiso 1 calc R .
C5 C -0.4020(3) -0.3511(3) 0.1069(2) 0.0320(6) Uani 1 d . .
C6 C -0.2937(2) -0.3185(2) 0.1469(2) 0.0257(5) Uani 1 d . .
H6 H -0.2553(2) -0.3727(2) 0.2159(2) 0.031 Uiso 1 calc R .
F4 F -0.5569(7) -0.4982(6) 0.1320(4) 0.095(2) Uani 0.696(5) d P 1
F5 F -0.5024(11) -0.4705(6) 0.2788(5) 0.118(2) Uani 0.696(5) d P 1
F6 F -0.3762(5) -0.5630(4) 0.1927(12) 0.144(3) Uani 0.696(5) d P 1
F4' F -0.4053(18) -0.5276(15) 0.2745(13) 0.095(2) Uani 0.304(5) d P 2
F5' F -0.4376(26) -0.5508(15) 0.1276(11) 0.118(2) Uani 0.304(5) d P 2
F6' F -0.5757(12) -0.4596(9) 0.1904(29) 0.144(3) Uani 0.304(5) d P 2
C7 C -0.4584(3) -0.0789(3) -0.1689(3) 0.0432(7) Uani 1 d . .
C8 C -0.4576(3) -0.4715(3) 0.1769(3) 0.0478(8) Uani 1 d . .
F7 F 0.0233(2) -0.6183(2) 0.1277(2) 0.0583(5) Uani 1 d . .
F8 F 0.1875(2) -0.5231(2) 0.0399(2) 0.0632(6) Uani 1 d . .
F9 F 0.2090(2) -0.6688(2) 0.2035(2) 0.0647(6) Uani 1 d . .
F10 F 0.2133(4) -0.5516(2) 0.5427(2) 0.0626(11) Uani 0.856(7) d P 1
F11 F 0.1072(3) -0.3926(3) 0.5500(3) 0.0489(7) Uani 0.856(7) d P 1
F12 F 0.2935(3) -0.3756(5) 0.4684(3) 0.0810(13) Uani 0.856(7) d P 1
F10' F 0.2784(27) -0.3299(17) 0.4439(19) 0.0626(11) Uani 0.144(7) d P 2
F11' F 0.2865(19) -0.5173(16) 0.5011(14) 0.0489(7) Uani 0.144(7) d P 2
F12' F 0.1233(25) -0.4332(31) 0.5645(23) 0.0810(13) Uani 0.144(7) d P 2
C11 C -0.0075(2) -0.2934(2) 0.2110(2) 0.0215(5) Uani 1 d . .
C12 C 0.0214(2) -0.3792(2) 0.1558(2) 0.0247(5) Uani 1 d . .
H12 H -0.0149(2) -0.3670(2) 0.0832(2) 0.030 Uiso 1 calc R .
C13 C 0.1031(2) -0.4824(2) 0.2066(2) 0.0271(5) Uani 1 d . .
C14 C 0.1589(2) -0.5005(2) 0.3113(2) 0.0277(5) Uani 1 d . .
H14 H 0.2157(2) -0.5707(2) 0.3453(2) 0.033 Uiso 1 calc R .
F13 F -0.5299(3) -0.1378(3) 0.5096(5) 0.096(2) Uani 0.753(4) d P 1
F14 F -0.4605(5) -0.3015(5) 0.4839(4) 0.0856(14) Uani 0.753(4) d P 1
F15 F -0.3927(3) -0.2590(4) 0.6194(2) 0.0672(9) Uani 0.753(4) d P 1
F13' F -0.4199(12) -0.3166(13) 0.5333(15) 0.096(2) Uani 0.247(4) d P 2
F14' F -0.4545(15) -0.1785(15) 0.6004(12) 0.0856(14) Uani 0.247(4) d P 2
F15' F -0.5384(11) -0.1684(12) 0.4462(9) 0.0672(9) Uani 0.247(4) d P 2
C15 C 0.1305(2) -0.4144(2) 0.3659(2) 0.0274(5) Uani 1 d . .
C16 C 0.0485(2) -0.3112(2) 0.3160(2) 0.0238(5) Uani 1 d . .
H16 H 0.0305(2) -0.2525(2) 0.3536(2) 0.029 Uiso 1 calc R .
F16 F -0.1843(3) 0.2303(2) 0.3367(2) 0.0682(7) Uani 1 d . .
F17 F 0.0038(2) 0.1398(2) 0.3662(2) 0.0725(7) Uani 1 d . .
C17 C 0.1313(3) -0.5733(3) 0.1450(3) 0.0389(7) Uani 1 d . .
F18 F -0.1316(3) 0.1189(2) 0.5094(2) 0.0714(7) Uani 1 d . .
C18 C 0.1904(3) -0.4319(3) 0.4789(3) 0.0389(7) Uani 1 d . .
C21 C -0.1753(2) -0.1089(2) 0.2617(2) 0.0222(5) Uani 1 d . .
C22 C -0.2746(2) -0.1716(2) 0.3348(2) 0.0240(5) Uani 1 d . .
H22 H -0.3115(2) -0.2359(2) 0.3193(2) 0.029 Uiso 1 calc R .
C23 C -0.3198(2) -0.1400(2) 0.4310(2) 0.0284(5) Uani 1 d . .
C24 C -0.2671(3) -0.0461(3) 0.4540(2) 0.0327(6) Uani 1 d . .
H24 H -0.2971(3) -0.0258(3) 0.5204(2) 0.039 Uiso 1 calc R .
C25 C -0.1707(3) 0.0177(2) 0.3797(2) 0.0321(6) Uani 1 d . .
C26 C -0.1239(3) -0.0129(2) 0.2837(2) 0.0277(5) Uani 1 d . .
H26 H -0.0572(3) 0.0314(2) 0.2334(2) 0.033 Uiso 1 calc R .
C27 C -0.4285(3) -0.2064(3) 0.5083(2) 0.0360(6) Uani 1 d . .
C28 C -0.1215(3) 0.1266(3) 0.3980(3) 0.0449(7) Uani 1 d . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pt1 0.01847(8) 0.01761(8) 0.02198(8) -0.00346(5) 0.00049(4) -0.00038(5)
Cl1 0.0248(3) 0.0240(3) 0.0394(3) -0.0023(2) 0.0066(2) 0.0042(2)
P1 0.0192(3) 0.0176(3) 0.0197(3) -0.0045(2) -0.0008(2) -0.0008(2)
C1 0.0203(11) 0.0248(12) 0.0224(11) -0.0090(9) 0.0000(9) -0.0012(9)
C2 0.0252(12) 0.0282(13) 0.0233(12) -0.0088(10) -0.0004(9) 0.0018(10)
C3 0.0260(13) 0.0401(15) 0.0261(13) -0.0152(11) -0.0034(10) 0.0055(11)
F1 0.0573(13) 0.095(2) 0.0283(9) -0.0026(10) -0.0072(8) 0.0021(11)
F2 0.088(2) 0.0626(14) 0.0607(13) -0.0239(11) -0.0393(12) 0.0390(12)
F3 0.0559(13) 0.088(2) 0.0528(12) -0.0220(11) -0.0310(10) -0.0025(11)
C4 0.0247(13) 0.048(2) 0.0374(15) -0.0220(13) -0.0023(11) -0.0041(12)
C5 0.0291(13) 0.0363(15) 0.0345(14) -0.0163(12) 0.0024(11) -0.0088(11)
C6 0.0269(12) 0.0261(12) 0.0241(12) -0.0091(10) 0.0006(9) -0.0019(10)
F4 0.101(4) 0.087(3) 0.091(3) -0.004(2) -0.032(3) -0.070(3)
F5 0.198(6) 0.103(4) 0.065(2) -0.033(2) 0.060(3) -0.107(5)
F6 0.059(3) 0.034(2) 0.288(10) 0.008(3) 0.006(4) -0.013(2)
F4' 0.101(4) 0.087(3) 0.091(3) -0.004(2) -0.032(3) -0.070(3)
F5' 0.198(6) 0.103(4) 0.065(2) -0.033(2) 0.060(3) -0.107(5)
F6' 0.059(3) 0.034(2) 0.288(10) 0.008(3) 0.006(4) -0.013(2)
C7 0.038(2) 0.058(2) 0.034(2) -0.0168(14) -0.0127(12) 0.0069(14)
C8 0.043(2) 0.054(2) 0.048(2) -0.015(2) -0.0016(14) -0.025(2)
F7 0.0599(12) 0.0549(12) 0.0801(14) -0.0467(11) -0.0171(11) 0.0006(10)
F8 0.0785(15) 0.0661(13) 0.0519(12) -0.0352(10) 0.0128(11) 0.0100(11)
F9 0.084(2) 0.0475(11) 0.0733(14) -0.0383(11) -0.0356(12) 0.0377(11)
F10 0.102(3) 0.0401(13) 0.0395(14) -0.0069(11) -0.032(2) 0.023(2)
F11 0.066(2) 0.052(2) 0.0309(12) -0.0184(12) -0.0139(10) 0.0099(13)
F12 0.055(2) 0.136(4) 0.048(2) -0.013(2) -0.0175(13) -0.048(2)
F10' 0.102(3) 0.0401(13) 0.0395(14) -0.0069(11) -0.032(2) 0.023(2)
F11' 0.066(2) 0.052(2) 0.0309(12) -0.0184(12) -0.0139(10) 0.0099(13)
F12' 0.055(2) 0.136(4) 0.048(2) -0.013(2) -0.0175(13) -0.048(2)
C11 0.0204(11) 0.0188(11) 0.0236(11) -0.0052(9) 0.0000(9) -0.0019(9)
C12 0.0259(12) 0.0247(12) 0.0227(12) -0.0070(9) -0.0020(9) -0.0014(10)
C13 0.0267(12) 0.0256(12) 0.0308(13) -0.0124(10) -0.0010(10) -0.0007(10)
C14 0.0242(12) 0.0230(12) 0.0329(13) -0.0064(10) -0.0042(10) 0.0020(10)
F13 0.045(2) 0.066(2) 0.113(3) 0.030(2) 0.045(2) 0.0326(15)
F14 0.092(3) 0.110(3) 0.084(3) -0.066(2) 0.056(2) -0.069(2)
F15 0.063(2) 0.086(2) 0.0344(14) 0.0038(14) 0.0006(12) -0.015(2)
F13' 0.045(2) 0.066(2) 0.113(3) 0.030(2) 0.045(2) 0.0326(15)
F14' 0.092(3) 0.110(3) 0.084(3) -0.066(2) 0.056(2) -0.069(2)
F15' 0.063(2) 0.086(2) 0.0344(14) 0.0038(14) 0.0006(12) -0.015(2)
C15 0.0275(13) 0.0254(12) 0.0288(13) -0.0081(10) -0.0059(10) -0.0005(10)
C16 0.0249(12) 0.0213(12) 0.0254(12) -0.0082(9) -0.0034(9) -0.0013(9)
F16 0.107(2) 0.0286(10) 0.0746(14) -0.0214(10) -0.0340(13) 0.0064(10)
F17 0.071(2) 0.0637(14) 0.104(2) -0.0504(14) -0.0059(13) -0.0235(12)
C17 0.042(2) 0.0349(15) 0.044(2) -0.0208(13) -0.0103(13) 0.0103(13)
F18 0.128(2) 0.0517(12) 0.0481(12) -0.0295(10) -0.0165(12) -0.0159(13)
C18 0.045(2) 0.0346(15) 0.038(2) -0.0125(12) -0.0165(13) 0.0072(13)
C21 0.0226(11) 0.0203(11) 0.0228(11) -0.0069(9) -0.0037(9) 0.0035(9)
C22 0.0223(12) 0.0235(12) 0.0248(12) -0.0075(9) -0.0031(9) 0.0041(9)
C23 0.0258(12) 0.0318(13) 0.0256(12) -0.0093(10) -0.0021(10) 0.0073(10)
C24 0.0366(15) 0.0345(14) 0.0285(13) -0.0152(11) -0.0050(11) 0.0101(11)
C25 0.0376(15) 0.0266(13) 0.0332(14) -0.0119(11) -0.0093(11) 0.0051(11)
C26 0.0288(13) 0.0241(12) 0.0297(13) -0.0085(10) -0.0038(10) -0.0005(10)
C27 0.0332(15) 0.041(2) 0.0306(14) -0.0110(12) 0.0038(11) 0.0041(12)
C28 0.057(2) 0.039(2) 0.046(2) -0.0224(14) -0.0114(15) -0.0022(14)

_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 P1 2.3017(8) 2 ?
Pt1 P1 2.3017(8) . ?
Pt1 Cl1 2.3079(8) . ?
Pt1 Cl1 2.3079(7) 2 ?
P1 C11 1.821(2) . ?
P1 C1 1.823(2) . ?
P1 C21 1.824(2) . ?
C1 C2 1.395(3) . ?
C1 C6 1.397(3) . ?
C2 C3 1.389(4) . ?
C3 C4 1.378(4) . ?
C3 C7 1.501(4) . ?
F1 C7 1.330(4) . ?
F2 C7 1.336(4) . ?
F3 C7 1.330(4) . ?
C4 C5 1.387(4) . ?
C5 C6 1.388(4) . ?
C5 C8 1.503(4) . ?
F4 C8 1.309(5) . ?
F5 C8 1.307(5) . ?
F6 C8 1.269(6) . ?
F4' C8 1.278(11) . ?
F5' C8 1.267(13) . ?
F6' C8 1.228(12) . ?
F7 C17 1.337(4) . ?
F8 C17 1.329(4) . ?
F9 C17 1.330(3) . ?
F10 C18 1.347(4) . ?
F11 C18 1.350(5) . ?
F12 C18 1.277(4) . ?
F10' C18 1.48(3) . ?
F11' C18 1.32(2) . ?
F12' C18 1.21(3) . ?
C11 C16 1.390(3) . ?
C11 C12 1.394(3) . ?
C12 C13 1.387(4) . ?
C13 C14 1.385(4) . ?
C13 C17 1.502(4) . ?
C14 C15 1.390(4) . ?
F13 C27 1.269(4) . ?
F14 C27 1.318(5) . ?
F15 C27 1.347(4) . ?
F13' C27 1.21(2) . ?
F14' C27 1.286(10) . ?
F15' C27 1.369(11) . ?
C15 C16 1.388(4) . ?
C15 C18 1.500(4) . ?
F16 C28 1.321(4) . ?
F17 C28 1.336(4) . ?
F18 C28 1.335(4) . ?
C21 C22 1.392(3) . ?
C21 C26 1.393(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.383(4) . ?
C23 C27 1.501(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.392(4) . ?
C25 C28 1.499(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P1 180.0 2 . ?
P1 Pt1 Cl1 91.51(3) 2 . ?
P1 Pt1 Cl1 88.49(3) . . ?
P1 Pt1 Cl1 88.49(3) 2 2 ?
P1 Pt1 Cl1 91.51(3) . 2 ?
Cl1 Pt1 Cl1 180.0 . 2 ?
C11 P1 C1 104.27(11) . . ?
C11 P1 C21 103.49(11) . . ?
C1 P1 C21 105.79(11) . . ?
C11 P1 Pt1 115.25(8) . . ?
C1 P1 Pt1 113.72(8) . . ?
C21 P1 Pt1 113.23(8) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 P1 119.2(2) . . ?
C6 C1 P1 121.7(2) . . ?
C3 C2 C1 119.9(2) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 C7 121.4(3) . . ?
C2 C3 C7 117.4(3) . . ?
C3 C4 C5 119.0(2) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 C8 120.8(3) . . ?
C6 C5 C8 118.4(3) . . ?
C5 C6 C1 120.0(2) . . ?
F1 C7 F3 107.2(3) . . ?
F1 C7 F2 106.4(3) . . ?
F3 C7 F2 106.4(3) . . ?
F1 C7 C3 111.7(2) . . ?
F3 C7 C3 113.0(3) . . ?
F2 C7 C3 111.6(2) . . ?
F6' C8 F5' 105.4(12) . . ?
F6' C8 F4' 110.8(12) . . ?
F5' C8 F4' 101.3(10) . . ?
F6 C8 F5 108.3(6) . . ?
F6 C8 F4 105.1(5) . . ?
F5 C8 F4 103.9(5) . . ?
F6' C8 C5 111.4(6) . . ?
F5' C8 C5 112.7(5) . . ?
F6 C8 C5 113.2(3) . . ?
F4' C8 C5 114.5(5) . . ?
F5 C8 C5 110.5(3) . . ?
F4 C8 C5 115.1(3) . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 P1 120.4(2) . . ?
C12 C11 P1 120.1(2) . . ?
C13 C12 C11 120.1(2) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 C17 120.6(2) . . ?
C12 C13 C17 118.6(2) . . ?
C13 C14 C15 119.0(2) . . ?
C16 C15 C14 120.7(2) . . ?
C16 C15 C18 119.4(2) . . ?
C14 C15 C18 119.9(2) . . ?
C15 C16 C11 120.1(2) . . ?
F8 C17 F9 106.8(3) . . ?
F8 C17 F7 105.7(3) . . ?
F9 C17 F7 106.9(3) . . ?
F8 C17 C13 112.2(3) . . ?
F9 C17 C13 112.8(2) . . ?
F7 C17 C13 111.9(2) . . ?
F12' C18 F11' 113.7(15) . . ?
F12 C18 F10 109.6(3) . . ?
F12 C18 F11 106.5(3) . . ?
F10 C18 F11 102.2(3) . . ?
F12' C18 F10' 111.1(17) . . ?
F11' C18 F10' 93.4(12) . . ?
F12' C18 C15 120.8(11) . . ?
F12 C18 C15 114.5(3) . . ?
F11' C18 C15 111.7(6) . . ?
F10 C18 C15 112.0(2) . . ?
F11 C18 C15 111.2(3) . . ?
F10' C18 C15 101.8(8) . . ?
C22 C21 C26 119.6(2) . . ?
C22 C21 P1 121.2(2) . . ?
C26 C21 P1 119.1(2) . . ?
C21 C22 C23 119.9(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 C27 119.8(2) . . ?
C22 C23 C27 119.7(2) . . ?
C25 C24 C23 119.4(2) . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 C28 119.7(3) . . ?
C26 C25 C28 119.2(3) . . ?
C25 C26 C21 119.6(2) . . ?
F13' C27 F14' 110.2(10) . . ?
F13 C27 F14 108.6(4) . . ?
F13 C27 F15 106.9(3) . . ?
F14 C27 F15 102.2(3) . . ?
F13' C27 F15' 104.5(10) . . ?
F14' C27 F15' 104.3(10) . . ?
F13' C27 C23 115.2(5) . . ?
F13 C27 C23 113.8(3) . . ?
F14' C27 C23 114.6(5) . . ?
F14 C27 C23 113.5(3) . . ?
F15 C27 C23 111.0(3) . . ?
F15' C27 C23 106.8(5) . . ?
F16 C28 F18 107.3(3) . . ?
F16 C28 F17 106.4(3) . . ?
F18 C28 F17 105.7(3) . . ?
F16 C28 C25 111.9(3) . . ?
F18 C28 C25 112.7(3) . . ?
F17 C28 C25 112.4(3) . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064