# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rob
_database_code_depnum_ccdc_archive 'CCDC 1402987'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_date             2011-06-24T13:29:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trans-[PtCl2{PPh2(CF=CF(CF3))}2]
;
_chemical_formula_moiety         'C30 H20 Cl2 F10 P2 Pt1'
_chemical_formula_sum            'C30 H20 Cl2 F10 P2 Pt'
_chemical_formula_weight         898.39
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5209(2)
_cell_length_b                   11.6030(3)
_cell_length_c                   14.0370(4)
_cell_angle_alpha                106.0300(10)
_cell_angle_beta                 90.4500(10)
_cell_angle_gamma                109.1240(10)
_cell_volume                     1546.89(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2
_cell_measurement_theta_max      27
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5273
_exptl_absorpt_correction_T_max  0.7578
_exptl_absorpt_process_details   
;
Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.100426
_diffrn_orient_matrix_ub_12      -0.428262E-1
_diffrn_orient_matrix_ub_13      -0.72482E-2
_diffrn_orient_matrix_ub_21      0.14417E-2
_diffrn_orient_matrix_ub_22      0.225155E-1
_diffrn_orient_matrix_ub_23      0.741935E-1
_diffrn_orient_matrix_ub_31      -0.123736E-1
_diffrn_orient_matrix_ub_32      0.822983E-1
_diffrn_orient_matrix_ub_33      0.14454E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_number            11650
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             6055
_reflns_number_gt                4631
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.

 The largest residual density electron peak is within 1 A of the heaviest
 atom in this structure - the Pt centre.
;
_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)+(0.0367P)²+18.0673P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_number_reflns         6055
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         4.745
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.217

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.2570(10) 0.7006(10) 0.2943(7) 0.031(2) Uani 1 1 d . . .
C2 C 0.1340(10) 0.6158(9) 0.2703(7) 0.032(2) Uani 1 1 d . . .
C3 C 0.0354(11) 0.5816(11) 0.1815(8) 0.042(3) Uani 1 1 d . . .
C4 C 0.5290(9) 0.8406(9) 0.2988(7) 0.028(2) Uani 1 1 d . . .
C5 C 0.5693(10) 0.9385(9) 0.3872(7) 0.031(2) Uani 1 1 d . . .
H5 H 0.5141 0.9889 0.4096 0.038 Uiso 1 1 calc R . .
C6 C 0.6901(10) 0.9642(10) 0.4440(7) 0.032(2) Uani 1 1 d . . .
H6 H 0.7171 1.0318 0.5047 0.038 Uiso 1 1 calc R . .
C7 C 0.7698(10) 0.8910(10) 0.4114(7) 0.036(2) Uani 1 1 d . . .
H7 H 0.8504 0.9064 0.4514 0.043 Uiso 1 1 calc R . .
C8 C 0.7350(11) 0.7955(11) 0.3217(8) 0.042(3) Uani 1 1 d . . .
H8 H 0.7934 0.7488 0.2981 0.05 Uiso 1 1 calc R . .
C9 C 0.6133(10) 0.7685(10) 0.2662(7) 0.033(2) Uani 1 1 d . . .
H9 H 0.5868 0.7007 0.2056 0.04 Uiso 1 1 calc R . .
C10 C 0.3623(9) 0.7070(9) 0.1070(7) 0.027(2) Uani 1 1 d . . .
C11 C 0.3721(9) 0.7548(9) 0.0268(7) 0.028(2) Uani 1 1 d . . .
H11 H 0.3819 0.8418 0.0372 0.034 Uiso 1 1 calc R . .
C12 C 0.3679(11) 0.6778(10) -0.0684(7) 0.038(2) Uani 1 1 d . . .
H12 H 0.3749 0.7119 -0.1231 0.045 Uiso 1 1 calc R . .
C13 C 0.3534(10) 0.5508(10) -0.0842(7) 0.031(2) Uani 1 1 d . . .
H13 H 0.3503 0.4979 -0.15 0.037 Uiso 1 1 calc R . .
C14 C 0.3437(10) 0.5011(10) -0.0066(8) 0.034(2) Uani 1 1 d . . .
H14 H 0.335 0.414 -0.0183 0.041 Uiso 1 1 calc R . .
C15 C 0.3464(10) 0.5773(9) 0.0908(7) 0.032(2) Uani 1 1 d . . .
H15 H 0.3377 0.5422 0.1451 0.038 Uiso 1 1 calc R . .
C16 C 0.4104(9) 1.3235(9) 0.2769(6) 0.026(2) Uani 1 1 d . . .
C17 C 0.5189(10) 1.3744(9) 0.3436(8) 0.033(2) Uani 1 1 d . . .
C18 C 0.5582(9) 1.3256(9) 0.4220(7) 0.030(2) Uani 1 1 d . . .
C19 C 0.1458(9) 1.2143(9) 0.3242(7) 0.027(2) Uani 1 1 d . . .
C20 C 0.1861(10) 1.2999(10) 0.4188(7) 0.033(2) Uani 1 1 d . . .
H20 H 0.2795 1.3384 0.4427 0.04 Uiso 1 1 calc R . .
C21 C 0.0904(11) 1.3294(12) 0.4786(8) 0.044(3) Uani 1 1 d . . .
H21 H 0.1185 1.3901 0.5427 0.053 Uiso 1 1 calc R . .
C22 C -0.0469(10) 1.2705(11) 0.4450(7) 0.036(2) Uani 1 1 d . . .
H22 H -0.1117 1.2905 0.4872 0.043 Uiso 1 1 calc R . .
C23 C -0.0905(10) 1.1832(11) 0.3511(8) 0.038(2) Uani 1 1 d . . .
H23 H -0.1841 1.1442 0.3279 0.045 Uiso 1 1 calc R . .
C24 C 0.0072(9) 1.1540(10) 0.2914(7) 0.033(2) Uani 1 1 d . . .
H24 H -0.0207 1.0926 0.2276 0.039 Uiso 1 1 calc R . .
C25 C 0.2106(9) 1.1608(9) 0.1192(7) 0.028(2) Uani 1 1 d . . .
C26 C 0.2606(10) 1.0927(9) 0.0398(7) 0.032(2) Uani 1 1 d . . .
H26 H 0.3195 1.0501 0.0517 0.038 Uiso 1 1 calc R . .
C27 C 0.2232(10) 1.0873(10) -0.0590(7) 0.034(2) Uani 1 1 d . . .
H27 H 0.2601 1.0441 -0.1132 0.041 Uiso 1 1 calc R . .
C28 C 0.1320(10) 1.1455(10) -0.0768(7) 0.037(2) Uani 1 1 d . . .
H28 H 0.1036 1.1394 -0.143 0.044 Uiso 1 1 calc R . .
C29 C 0.0836(10) 1.2121(9) 0.0034(7) 0.033(2) Uani 1 1 d . . .
H29 H 0.0212 1.2514 -0.0084 0.04 Uiso 1 1 calc R . .
C30 C 0.1247(10) 1.2229(9) 0.1015(7) 0.031(2) Uani 1 1 d . . .
H30 H 0.0938 1.2726 0.1558 0.037 Uiso 1 1 calc R . .
Pt1 Pt 0.31777(4) 0.99029(3) 0.24478(3) 0.02620(16) Uani 1 1 d . . .
Cl1 Cl 0.1135(2) 0.9125(2) 0.30419(16) 0.0251(5) Uani 1 1 d . . .
Cl2 Cl 0.5272(2) 1.0706(2) 0.19006(16) 0.0269(5) Uani 1 1 d . . .
F1 F 0.3128(6) 0.7144(6) 0.3868(4) 0.0416(15) Uani 1 1 d . . .
F2 F 0.0765(6) 0.5459(6) 0.3330(4) 0.0419(15) Uani 1 1 d . . .
F3 F 0.0055(6) 0.4606(6) 0.1270(5) 0.0456(15) Uani 1 1 d . . .
F4 F -0.0828(6) 0.5943(6) 0.2109(5) 0.0499(16) Uani 1 1 d . . .
F5 F 0.0789(6) 0.6536(6) 0.1229(4) 0.0395(14) Uani 1 1 d . . .
F6 F 0.3993(6) 1.3995(5) 0.2219(4) 0.0379(14) Uani 1 1 d . . .
F7 F 0.6096(6) 1.4905(6) 0.3486(4) 0.0383(14) Uani 1 1 d . . .
F8 F 0.5771(6) 1.4145(6) 0.5113(4) 0.0391(14) Uani 1 1 d . . .
F9 F 0.6757(6) 1.3052(7) 0.4093(5) 0.0477(16) Uani 1 1 d . . .
F10 F 0.4663(6) 1.2192(5) 0.4279(4) 0.0364(13) Uani 1 1 d . . .
P1 P 0.3669(2) 0.8083(2) 0.23291(16) 0.0213(5) Uani 1 1 d . . .
P2 P 0.2680(2) 1.1701(2) 0.24491(17) 0.0218(5) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.316(14) . ?
C1 F1 1.366(10) . ?
C1 P1 1.818(10) . ?
C2 F2 1.371(11) . ?
C2 C3 1.492(14) . ?
C3 F5 1.312(13) . ?
C3 F3 1.330(12) . ?
C3 F4 1.353(12) . ?
C4 C5 1.381(13) . ?
C4 C9 1.406(12) . ?
C4 P1 1.808(9) . ?
C5 C6 1.394(13) . ?
C5 H5 0.95 . ?
C6 C7 1.377(14) . ?
C6 H6 0.95 . ?
C7 C8 1.380(15) . ?
C7 H7 0.95 . ?
C8 C9 1.390(14) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.375(12) . ?
C10 C15 1.411(13) . ?
C10 P1 1.823(9) . ?
C11 C12 1.378(13) . ?
C11 H11 0.95 . ?
C12 C13 1.385(14) . ?
C12 H12 0.95 . ?
C13 C14 1.356(13) . ?
C13 H13 0.95 . ?
C14 C15 1.403(14) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 C17 1.328(13) . ?
C16 F6 1.353(10) . ?
C16 P2 1.848(10) . ?
C17 F7 1.354(11) . ?
C17 C18 1.482(13) . ?
C18 F10 1.319(11) . ?
C18 F9 1.337(11) . ?
C18 F8 1.350(11) . ?
C19 C20 1.384(13) . ?
C19 C24 1.404(13) . ?
C19 P2 1.815(9) . ?
C20 C21 1.384(14) . ?
C20 H20 0.95 . ?
C21 C22 1.393(14) . ?
C21 H21 0.95 . ?
C22 C23 1.387(14) . ?
C22 H22 0.95 . ?
C23 C24 1.399(14) . ?
C23 H23 0.95 . ?
C24 H24 0.95 . ?
C25 C30 1.386(12) . ?
C25 C26 1.393(13) . ?
C25 P2 1.824(9) . ?
C26 C27 1.418(13) . ?
C26 H26 0.95 . ?
C27 C28 1.397(14) . ?
C27 H27 0.95 . ?
C28 C29 1.381(14) . ?
C28 H28 0.95 . ?
C29 C30 1.400(13) . ?
C29 H29 0.95 . ?
C30 H30 0.95 . ?
Pt1 P1 2.297(2) . ?
Pt1 Cl1 2.302(2) . ?
Pt1 P2 2.311(2) . ?
Pt1 Cl2 2.321(2) . ?

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
C2 C1 F1 113.4(9) . . ?
C2 C1 P1 133.8(8) . . ?
F1 C1 P1 112.7(7) . . ?
C1 C2 F2 120.5(9) . . ?
C1 C2 C3 129.9(10) . . ?
F2 C2 C3 109.5(9) . . ?
F5 C3 F3 107.8(9) . . ?
F5 C3 F4 107.7(9) . . ?
F3 C3 F4 106.3(9) . . ?
F5 C3 C2 112.8(9) . . ?
F3 C3 C2 112.0(9) . . ?
F4 C3 C2 110.1(9) . . ?
C5 C4 C9 118.7(9) . . ?
C5 C4 P1 118.0(7) . . ?
C9 C4 P1 123.2(8) . . ?
C4 C5 C6 120.8(9) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.5(9) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.2(9) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 119.0(9) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C4 120.7(9) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C11 C10 C15 119.3(9) . . ?
C11 C10 P1 120.9(8) . . ?
C15 C10 P1 119.8(7) . . ?
C10 C11 C12 120.8(9) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 120.0(9) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C14 C13 C12 120.5(9) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.5(10) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 118.9(9) . . ?
C14 C15 H15 120.5 . . ?
C10 C15 H15 120.5 . . ?
C17 C16 F6 114.2(8) . . ?
C17 C16 P2 133.2(7) . . ?
F6 C16 P2 112.6(6) . . ?
C16 C17 F7 119.8(9) . . ?
C16 C17 C18 129.6(9) . . ?
F7 C17 C18 110.5(8) . . ?
F10 C18 F9 108.2(8) . . ?
F10 C18 F8 107.8(8) . . ?
F9 C18 F8 106.2(7) . . ?
F10 C18 C17 113.3(8) . . ?
F9 C18 C17 112.0(8) . . ?
F8 C18 C17 108.9(8) . . ?
C20 C19 C24 119.4(9) . . ?
C20 C19 P2 121.3(7) . . ?
C24 C19 P2 119.2(7) . . ?
C21 C20 C19 120.0(9) . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C20 C21 C22 120.3(10) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 118.2(9) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C19 121.0(9) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 120.0(9) . . ?
C30 C25 P2 122.2(7) . . ?
C26 C25 P2 117.7(7) . . ?
C25 C26 C27 119.7(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.0(9) . . ?
C28 C27 H27 120 . . ?
C26 C27 H27 120 . . ?
C29 C28 C27 119.0(9) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 121.4(9) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C29 119.7(9) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
P1 Pt1 Cl1 92.58(8) . . ?
P1 Pt1 P2 176.05(8) . . ?
Cl1 Pt1 P2 89.14(8) . . ?
P1 Pt1 Cl2 87.13(8) . . ?
Cl1 Pt1 Cl2 178.14(8) . . ?
P2 Pt1 Cl2 91.27(8) . . ?
C4 P1 C1 100.1(4) . . ?
C4 P1 C10 107.5(4) . . ?
C1 P1 C10 104.2(4) . . ?
C4 P1 Pt1 112.7(3) . . ?
C1 P1 Pt1 114.8(3) . . ?
C10 P1 Pt1 116.0(3) . . ?
C19 P2 C25 106.1(4) . . ?
C19 P2 C16 100.9(4) . . ?
C25 P2 C16 100.0(4) . . ?
C19 P2 Pt1 119.6(3) . . ?
C25 P2 Pt1 110.7(3) . . ?
C16 P2 Pt1 117.2(3) . . ?

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
F1 C1 C2 F2 -3.6(13) . . . . ?
P1 C1 C2 F2 179.2(7) . . . . ?
F1 C1 C2 C3 174.0(9) . . . . ?
P1 C1 C2 C3 -3.2(18) . . . . ?
C1 C2 C3 F5 -3.9(15) . . . . ?
F2 C2 C3 F5 173.9(8) . . . . ?
C1 C2 C3 F3 117.8(12) . . . . ?
F2 C2 C3 F3 -64.4(11) . . . . ?
C1 C2 C3 F4 -124.2(12) . . . . ?
F2 C2 C3 F4 53.6(11) . . . . ?
C9 C4 C5 C6 -1.1(14) . . . . ?
P1 C4 C5 C6 176.9(7) . . . . ?
C4 C5 C6 C7 0.0(15) . . . . ?
C5 C6 C7 C8 2.4(15) . . . . ?
C6 C7 C8 C9 -3.6(16) . . . . ?
C7 C8 C9 C4 2.5(16) . . . . ?
C5 C4 C9 C8 -0.2(15) . . . . ?
P1 C4 C9 C8 -178.0(8) . . . . ?
C15 C10 C11 C12 -0.6(14) . . . . ?
P1 C10 C11 C12 -179.6(8) . . . . ?
C10 C11 C12 C13 0.1(15) . . . . ?
C11 C12 C13 C14 -0.2(15) . . . . ?
C12 C13 C14 C15 0.8(15) . . . . ?
C13 C14 C15 C10 -1.3(15) . . . . ?
C11 C10 C15 C14 1.2(14) . . . . ?
P1 C10 C15 C14 -179.7(7) . . . . ?
F6 C16 C17 F7 -2.9(14) . . . . ?
P2 C16 C17 F7 178.6(7) . . . . ?
F6 C16 C17 C18 174.0(9) . . . . ?
P2 C16 C17 C18 -4.5(18) . . . . ?
C16 C17 C18 F10 -4.0(16) . . . . ?
F7 C17 C18 F10 173.1(8) . . . . ?
C16 C17 C18 F9 118.8(12) . . . . ?
F7 C17 C18 F9 -64.0(11) . . . . ?
C16 C17 C18 F8 -123.9(11) . . . . ?
F7 C17 C18 F8 53.2(11) . . . . ?
C24 C19 C20 C21 -2.6(15) . . . . ?
P2 C19 C20 C21 -178.4(8) . . . . ?
C19 C20 C21 C22 1.8(17) . . . . ?
C20 C21 C22 C23 -1.0(17) . . . . ?
C21 C22 C23 C24 1.1(16) . . . . ?
C22 C23 C24 C19 -1.9(15) . . . . ?
C20 C19 C24 C23 2.7(14) . . . . ?
P2 C19 C24 C23 178.6(8) . . . . ?
C30 C25 C26 C27 0.0(15) . . . . ?
P2 C25 C26 C27 -177.4(7) . . . . ?
C25 C26 C27 C28 -2.7(15) . . . . ?
C26 C27 C28 C29 2.5(15) . . . . ?
C27 C28 C29 C30 0.3(15) . . . . ?
C26 C25 C30 C29 2.9(15) . . . . ?
P2 C25 C30 C29 -179.9(7) . . . . ?
C28 C29 C30 C25 -3.1(15) . . . . ?
C5 C4 P1 C1 -86.4(8) . . . . ?
C9 C4 P1 C1 91.4(9) . . . . ?
C5 C4 P1 C10 165.1(7) . . . . ?
C9 C4 P1 C10 -17.0(9) . . . . ?
C5 C4 P1 Pt1 36.0(8) . . . . ?
C9 C4 P1 Pt1 -146.2(7) . . . . ?
C2 C1 P1 C4 -160.1(10) . . . . ?
F1 C1 P1 C4 22.7(7) . . . . ?
C2 C1 P1 C10 -49.1(11) . . . . ?
F1 C1 P1 C10 133.7(6) . . . . ?
C2 C1 P1 Pt1 78.9(11) . . . . ?
F1 C1 P1 Pt1 -98.3(6) . . . . ?
C11 C10 P1 C4 -107.3(8) . . . . ?
C15 C10 P1 C4 73.7(9) . . . . ?
C11 C10 P1 C1 147.0(8) . . . . ?
C15 C10 P1 C1 -32.0(9) . . . . ?
C11 C10 P1 Pt1 19.9(9) . . . . ?
C15 C10 P1 Pt1 -159.1(7) . . . . ?
Cl1 Pt1 P1 C4 -125.8(3) . . . . ?
Cl2 Pt1 P1 C4 52.4(3) . . . . ?
Cl1 Pt1 P1 C1 -12.0(4) . . . . ?
Cl2 Pt1 P1 C1 166.1(4) . . . . ?
Cl1 Pt1 P1 C10 109.7(3) . . . . ?
Cl2 Pt1 P1 C10 -72.2(3) . . . . ?
C20 C19 P2 C25 -140.3(8) . . . . ?
C24 C19 P2 C25 43.8(8) . . . . ?
C20 C19 P2 C16 -36.5(8) . . . . ?
C24 C19 P2 C16 147.6(7) . . . . ?
C20 C19 P2 Pt1 93.7(8) . . . . ?
C24 C19 P2 Pt1 -82.2(7) . . . . ?
C30 C25 P2 C19 21.7(9) . . . . ?
C26 C25 P2 C19 -161.0(8) . . . . ?
C30 C25 P2 C16 -82.9(9) . . . . ?
C26 C25 P2 C16 94.4(8) . . . . ?
C30 C25 P2 Pt1 152.9(7) . . . . ?
C26 C25 P2 Pt1 -29.8(8) . . . . ?
C17 C16 P2 C19 92.2(11) . . . . ?
F6 C16 P2 C19 -86.3(7) . . . . ?
C17 C16 P2 C25 -159.1(10) . . . . ?
F6 C16 P2 C25 22.4(7) . . . . ?
C17 C16 P2 Pt1 -39.5(11) . . . . ?
F6 C16 P2 Pt1 142.0(5) . . . . ?
Cl1 Pt1 P2 C19 22.1(4) . . . . ?
Cl2 Pt1 P2 C19 -156.1(4) . . . . ?
Cl1 Pt1 P2 C25 -101.7(3) . . . . ?
Cl2 Pt1 P2 C25 80.2(3) . . . . ?
Cl1 Pt1 P2 C16 144.6(3) . . . . ?
Cl2 Pt1 P2 C16 -33.6(3) . . . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1402988'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_date             2010-12-22T15:41:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 iPr2P(Se)(CF=CF(CF3))
;
_chemical_formula_moiety         'C9 H14 F5 P1 Se1'
_chemical_formula_sum            'C9 H14 F5 P Se'
_chemical_formula_weight         327.13
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9690(7)
_cell_length_b                   7.7290(7)
_cell_length_c                   12.4730(16)
_cell_angle_alpha                77.095(4)
_cell_angle_beta                 78.880(5)
_cell_angle_gamma                73.227(9)
_cell_volume                     621.04(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2066
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.185


_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.7011
_exptl_absorpt_correction_T_max  0.7011

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.117167
_diffrn_orient_matrix_ub_12      -0.109027
_diffrn_orient_matrix_ub_13      0.141645E-1
_diffrn_orient_matrix_ub_21      0.549491E-1
_diffrn_orient_matrix_ub_22      0.195255E-1
_diffrn_orient_matrix_ub_23      -0.807281E-1
_diffrn_orient_matrix_ub_31      0.784032E-1
_diffrn_orient_matrix_ub_32      0.81211E-1
_diffrn_orient_matrix_ub_33      0.133599E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_unetI/netI     0.1289
_diffrn_reflns_number            6746
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_reflns_number_total             2143
_reflns_number_gt                1731
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0404P)²+0.7715P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2143
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1414
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.146

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1543(8) 0.1919(6) 0.1308(5) 0.0242(12) Uani 1 1 d . . .
C2 C 0.0297(9) 0.2541(7) 0.0537(5) 0.0289(13) Uani 1 1 d . . .
C3 C -0.1896(9) 0.2585(7) 0.0619(5) 0.0302(14) Uani 1 1 d . . .
C4 C 0.0910(9) 0.2477(7) 0.3593(5) 0.0289(12) Uani 1 1 d . . .
H4 H 0.0924 0.1901 0.424 0.035 Uiso 1 1 d R . .
C5 C 0.2702(10) 0.3350(8) 0.3390(5) 0.0356(14) Uani 1 1 d . . .
H5A H 0.3769 0.256 0.3563 0.043 Uiso 1 1 d R . .
H5B H 0.2726 0.3888 0.3879 0.043 Uiso 1 1 d R . .
C6 C -0.1077(10) 0.3970(7) 0.3436(5) 0.0377(15) Uani 1 1 d . . .
H5C H 0.3017 0.4235 0.2625 0.045 Uiso 1 1 d R . .
H6A H -0.129 0.4806 0.3964 0.045 Uiso 1 1 d R . .
H6B H -0.2418 0.3379 0.328 0.045 Uiso 1 1 d R . .
C7 C 0.3858(8) -0.0766(7) 0.2850(5) 0.0255(12) Uani 1 1 d . . .
H7 H 0.4759 0.0051 0.2571 0.031 Uiso 1 1 d R . .
C8 C 0.4029(9) -0.1771(8) 0.4036(5) 0.0330(13) Uani 1 1 d . . .
H8A H 0.3025 -0.2553 0.4347 0.04 Uiso 1 1 d R . .
H8B H 0.3757 -0.0999 0.461 0.04 Uiso 1 1 d R . .
H8C H 0.5287 -0.2626 0.4148 0.04 Uiso 1 1 d R . .
C9 C 0.4403(9) -0.2104(7) 0.2021(5) 0.0358(14) Uani 1 1 d . . .
H9A H 0.5572 -0.2739 0.2117 0.043 Uiso 1 1 d R . .
H9B H 0.4341 -0.1375 0.1316 0.043 Uiso 1 1 d R . .
H9C H 0.3509 -0.2824 0.2145 0.043 Uiso 1 1 d R . .
F1 F 0.3419(5) 0.2159(4) 0.0956(3) 0.0328(8) Uani 1 1 d . . .
F2 F 0.1016(5) 0.3287(4) -0.0485(3) 0.0341(8) Uani 1 1 d . . .
F3A F -0.2981(5) 0.3022(4) 0.1562(3) 0.0358(8) Uani 1 1 d . . .
F3B F -0.2153(5) 0.0972(4) 0.0511(3) 0.0376(9) Uani 1 1 d . . .
F3C F -0.2706(5) 0.3836(4) -0.0218(3) 0.0387(9) Uani 1 1 d . . .
P1 P 0.1283(2) 0.07093(17) 0.27605(12) 0.0244(3) Uani 1 1 d . . .
H6C H -0.1108 0.4612 0.2642 0.029 Uiso 1 1 d R . .
Se1 Se -0.09456(8) -0.07684(7) 0.31693(5) 0.0311(2) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.336(8) . ?
C1 F1 1.349(6) . ?
C1 P1 1.845(6) . ?
C2 F2 1.342(7) . ?
C2 C3 1.503(9) . ?
C3 F3A 1.325(7) . ?
C3 F3C 1.344(6) . ?
C3 F3B 1.348(6) . ?
C4 C5 1.538(8) . ?
C4 C6 1.539(7) . ?
C4 P1 1.827(5) . ?
C4 H4 0.8301 . ?
C5 H5A 0.8441 . ?
C5 H5B 0.816 . ?
C5 H5C 1.0679 . ?
C6 H6A 0.985 . ?
C6 H6B 1.2152 . ?
C6 H6C 1.0044 . ?
C7 C8 1.519(8) . ?
C7 C9 1.543(8) . ?
C7 P1 1.837(5) . ?
C7 H7 0.9799 . ?
C8 H8A 1.0198 . ?
C8 H8B 0.9892 . ?
C8 H8C 0.9472 . ?
C9 H9A 0.8364 . ?
C9 H9B 0.9337 . ?
C9 H9C 0.9197 . ?
P1 Se1 2.1057(16) . ?

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
C2 C1 F1 114.4(5) . . ?
C2 C1 P1 133.6(5) . . ?
F1 C1 P1 111.9(3) . . ?
C1 C2 F2 118.4(6) . . ?
C1 C2 C3 130.2(6) . . ?
F2 C2 C3 111.4(4) . . ?
F3A C3 F3C 107.7(4) . . ?
F3A C3 F3B 107.9(5) . . ?
F3C C3 F3B 106.0(4) . . ?
F3A C3 C2 113.2(5) . . ?
F3C C3 C2 109.3(5) . . ?
F3B C3 C2 112.4(4) . . ?
C5 C4 C6 110.5(4) . . ?
C5 C4 P1 113.4(4) . . ?
C6 C4 P1 111.7(4) . . ?
C5 C4 H4 104 . . ?
C6 C4 H4 112.7 . . ?
P1 C4 H4 104.1 . . ?
C4 C5 H5A 111.2 . . ?
C4 C5 H5B 114.2 . . ?
H5A C5 H5B 89.9 . . ?
C4 C5 H5C 120.9 . . ?
H5A C5 H5C 110.5 . . ?
H5B C5 H5C 105.7 . . ?
C4 C6 H6A 108.7 . . ?
C4 C6 H6B 113.1 . . ?
H6A C6 H6B 122.7 . . ?
C4 C6 H6C 112 . . ?
H6A C6 H6C 113.8 . . ?
H6B C6 H6C 84.6 . . ?
C8 C7 C9 112.0(4) . . ?
C8 C7 P1 109.7(4) . . ?
C9 C7 P1 110.1(4) . . ?
C8 C7 H7 114.2 . . ?
C9 C7 H7 104.9 . . ?
P1 C7 H7 105.6 . . ?
C7 C8 H8A 114.4 . . ?
C7 C8 H8B 116.6 . . ?
H8A C8 H8B 101 . . ?
C7 C8 H8C 115.3 . . ?
H8A C8 H8C 102.5 . . ?
H8B C8 H8C 105.1 . . ?
C7 C9 H9A 104.7 . . ?
C7 C9 H9B 106.2 . . ?
H9A C9 H9B 113.1 . . ?
C7 C9 H9C 112 . . ?
H9A C9 H9C 111.4 . . ?
H9B C9 H9C 109.3 . . ?
C4 P1 C7 107.2(3) . . ?
C4 P1 C1 104.8(2) . . ?
C7 P1 C1 101.2(2) . . ?
C4 P1 Se1 114.6(2) . . ?
C7 P1 Se1 113.20(18) . . ?
C1 P1 Se1 114.70(18) . . ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rob
_database_code_depnum_ccdc_archive 'CCDC 1402989'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_date             2010-12-22T15:21:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 trans-[PtCl2{PPh(CF=CF(CF3))2}2]
;
_chemical_formula_moiety         'C24 H10 Cl2 F20 P2 Pt'
_chemical_formula_sum            'C24 H10 Cl2 F20 P2 Pt'
_chemical_formula_weight         1006.25
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5370(15)
_cell_length_b                   9.1420(13)
_cell_length_c                   14.762(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.526(5)
_cell_angle_gamma                90
_cell_volume                     1530.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1326
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_special_details           
;
 problems with the cryostream resulting in severe icing up and failure to
 record a complete data set.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_T_max  0.6904

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.862199E-1
_diffrn_orient_matrix_ub_12      -0.97546E-2
_diffrn_orient_matrix_ub_13      -0.4846E-3
_diffrn_orient_matrix_ub_21      -0.93181E-2
_diffrn_orient_matrix_ub_22      -0.108426
_diffrn_orient_matrix_ub_23      -0.66969E-2
_diffrn_orient_matrix_ub_31      -0.158823E-1
_diffrn_orient_matrix_ub_32      0.106581E-1
_diffrn_orient_matrix_ub_33      -0.685716E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.122
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_number            4379
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.702
_diffrn_measured_fraction_theta_max 0.702
_reflns_number_total             1989
_reflns_number_gt                1475
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Platon (Spek 2105)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.

Platon Verification:
#===============================================================================
The Following Improvement and Query ALERTS were generated - (Acta-Mode) <<<
#===============================================================================
     Format: alert-number_ALERT_alert-type_alert-level text

010_ALERT_1_A No Suitable (Embedded) Reflection Data Supplied      Please Do ! 
029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......      0.702 Note  
#===============================================================================
342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............     0.0220 Ang.  
#===============================================================================
020_ALERT_3_C The value of Rint is greater than 0.12 .........      0.122 Report
234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.19 Ang.  
#===============================================================================
005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF     Please Do ! 
008_ALERT_5_G No _iucr_refine_reflections_details   in the CIF     Please Do ! 
083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      21.09 Why ? 
242_ALERT_2_G Low       Ueq as Compared to Neighbors for .....         C6 Check 
760_ALERT_1_G CIF Contains no Torsion Angles .................          ? Info 
951_ALERT_5_G Calculated (ThMax) and CIF-Reported Kmax Differ           2 Units 
952_ALERT_5_G Calculated (ThMax) and CIF-Reported Lmax Differ           2 Units 
#===============================================================================

This is an old structure determination and reflections and related files 
are no longer available. The low percentage collection has been explained under 
experimental section, and the low bond precision is a consequence of this problem.
;
_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)+(0.0188P)²+21.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0064(12)
_refine_ls_number_reflns         1989
_refine_ls_number_parameters     224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.29
_refine_diff_density_rms         0.187

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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
C1 C 0.4088(11) 0.3807(17) 0.2770(10) 0.040(3) Uani 1 1 d . . .
C2 C 0.5111(14) 0.375(2) 0.2523(12) 0.055(4) Uani 1 1 d . . .
C3 C 0.6288(14) 0.341(2) 0.3044(14) 0.066(5) Uani 1 1 d . . .
C4 C 0.3718(12) 0.1669(19) 0.4083(11) 0.046(4) Uani 1 1 d . . .
C5 C 0.3229(13) 0.089(2) 0.4695(12) 0.053(5) Uani 1 1 d . . .
C6 C 0.2501(15) 0.126(2) 0.5348(14) 0.063(5) Uani 1 1 d . . .
C7 C 0.2207(12) 0.423(2) 0.3774(10) 0.048(4) Uani 1 1 d . . .
C8 C 0.1916(12) 0.5495(19) 0.4229(11) 0.046(4) Uani 1 1 d . . .
H8 H 0.2522 0.6049 0.4598 0.055 Uiso 1 1 calc R . .
C9 C 0.0760(12) 0.594(2) 0.4144(11) 0.049(4) Uani 1 1 d . . .
H9 H 0.0561 0.6808 0.443 0.059 Uiso 1 1 calc R . .
C10 C -0.0111(12) 0.507(2) 0.3624(13) 0.066(6) Uani 1 1 d . . .
H10 H -0.0914 0.5345 0.3569 0.079 Uiso 1 1 calc R . .
C11 C 0.0169(13) 0.381(2) 0.3187(12) 0.057(5) Uani 1 1 d . . .
H11 H -0.044 0.3243 0.2835 0.068 Uiso 1 1 calc R . .
C12 C 0.1316(11) 0.3396(19) 0.3260(11) 0.047(4) Uani 1 1 d . . .
H12 H 0.1505 0.2533 0.2959 0.057 Uiso 1 1 calc R . .
F1 F 0.3154(7) 0.4152(12) 0.2127(6) 0.059(3) Uani 1 1 d . . .
F2 F 0.5172(8) 0.4095(12) 0.1628(7) 0.064(3) Uani 1 1 d . . .
F3A F 0.6234(7) 0.2836(12) 0.3844(7) 0.061(3) Uani 1 1 d . . .
F3B F 0.6977(9) 0.4610(13) 0.3201(9) 0.081(4) Uani 1 1 d . . .
F3C F 0.6864(8) 0.2479(14) 0.2583(8) 0.076(3) Uani 1 1 d . . .
F4 F 0.4305(7) 0.0958(11) 0.3541(7) 0.058(2) Uani 1 1 d . . .
F5 F 0.3374(8) -0.0605(12) 0.4678(7) 0.064(3) Uani 1 1 d . . .
F6A F 0.1386(8) 0.0813(16) 0.5094(8) 0.083(3) Uani 1 1 d . . .
F6B F 0.2910(10) 0.0639(14) 0.6174(8) 0.079(3) Uani 1 1 d . . .
F6C F 0.2445(7) 0.2691(13) 0.5463(7) 0.060(3) Uani 1 1 d . . .
P1 P 0.3724(3) 0.3676(5) 0.3943(3) 0.0429(10) Uani 1 1 d . . .
Cl1 Cl 0.5254(3) 0.3147(5) 0.6080(3) 0.0489(10) Uani 1 1 d . . .
Pt1 Pt 0.5 0.5 0.5 0.0415(4) Uani 1 2 d S . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.299(19) . ?
C1 F1 1.337(16) . ?
C1 P1 1.858(15) . ?
C2 F2 1.374(19) . ?
C2 C3 1.47(2) . ?
C3 F3A 1.30(2) . ?
C3 F3C 1.34(2) . ?
C3 F3B 1.35(2) . ?
C4 F4 1.311(16) . ?
C4 C5 1.35(2) . ?
C4 P1 1.846(18) . ?
C5 F5 1.38(2) . ?
C5 C6 1.43(2) . ?
C6 F6C 1.32(2) . ?
C6 F6A 1.34(2) . ?
C6 F6B 1.35(2) . ?
C7 C12 1.39(2) . ?
C7 C8 1.41(2) . ?
C7 P1 1.795(14) . ?
C8 C9 1.377(19) . ?
C8 H8 0.95 . ?
C9 C10 1.40(3) . ?
C9 H9 0.95 . ?
C10 C11 1.38(3) . ?
C10 H10 0.95 . ?
C11 C12 1.362(19) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
P1 Pt1 2.287(4) . ?
Cl1 Pt1 2.308(4) . ?
Pt1 P1 2.287(4) 3_666 ?
Pt1 Cl1 2.308(4) 3_666 ?

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
C2 C1 F1 117.8(14) . . ?
C2 C1 P1 129.0(12) . . ?
F1 C1 P1 112.8(9) . . ?
C1 C2 F2 118.0(15) . . ?
C1 C2 C3 131.6(16) . . ?
F2 C2 C3 110.4(13) . . ?
F3A C3 F3C 108.5(17) . . ?
F3A C3 F3B 107.1(16) . . ?
F3C C3 F3B 105.8(13) . . ?
F3A C3 C2 111.5(13) . . ?
F3C C3 C2 111.5(17) . . ?
F3B C3 C2 112.2(18) . . ?
F4 C4 C5 118.1(16) . . ?
F4 C4 P1 114.3(12) . . ?
C5 C4 P1 127.6(13) . . ?
C4 C5 F5 116.3(14) . . ?
C4 C5 C6 134(2) . . ?
F5 C5 C6 109.7(16) . . ?
F6C C6 F6A 105.8(14) . . ?
F6C C6 F6B 108.5(16) . . ?
F6A C6 F6B 106.6(16) . . ?
F6C C6 C5 111.7(17) . . ?
F6A C6 C5 113.0(17) . . ?
F6B C6 C5 110.9(14) . . ?
C12 C7 C8 119.6(13) . . ?
C12 C7 P1 121.9(14) . . ?
C8 C7 P1 118.4(12) . . ?
C9 C8 C7 120.5(15) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 118.2(16) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
C11 C10 C9 121.5(13) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C10 120.1(15) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.1(16) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C7 P1 C4 105.7(8) . . ?
C7 P1 C1 103.4(7) . . ?
C4 P1 C1 100.1(7) . . ?
C7 P1 Pt1 115.8(6) . . ?
C4 P1 Pt1 117.7(5) . . ?
C1 P1 Pt1 112.0(5) . . ?
P1 Pt1 P1 180 3_666 . ?
P1 Pt1 Cl1 86.12(14) 3_666 . ?
P1 Pt1 Cl1 93.88(14) . . ?
P1 Pt1 Cl1 93.88(14) 3_666 3_666 ?
P1 Pt1 Cl1 86.12(14) . 3_666 ?
Cl1 Pt1 Cl1 180.0000(10) . 3_666 ?

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_argp215
_database_code_depnum_ccdc_archive 'CCDC 1402990'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014-3

_chemical_name_common            ?
_chemical_name_systematic        
;
 [Mo(CO)4{(CF3CF=CF)2PCH2CH2P(CF=CFCF3)2}]
;
_chemical_formula_moiety         'C18 H4 F20 Mo O4 P2'
_chemical_formula_sum            'C18 H4 F20 Mo O4 P2'
_chemical_formula_weight         822.09
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H4F20P2Mo1O5
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.2220(10)
_cell_length_b                   13.9344(7)
_cell_length_c                   18.7749(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.202(9)
_cell_angle_gamma                90
_cell_volume                     2632.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1441
_cell_measurement_temperature    150.03(10)
_cell_measurement_theta_max      27.9430
_cell_measurement_theta_min      4.2530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blade
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5541
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.561
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.03(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -94.00  -68.00   1.0000   34.1100
omega____ theta____ kappa____ phi______ frames
    -      -17.7663 -178.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   83.00   1.0000   34.1100
omega____ theta____ kappa____ phi______ frames
    -       18.8601   19.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  3 omega  -53.00   41.00   1.0000   34.1100
omega____ theta____ kappa____ phi______ frames
    -       18.8601    0.0000  -30.0000 94
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      0.0630973000
_diffrn_orient_matrix_UB_12      0.0220905000
_diffrn_orient_matrix_UB_13      0.0094401000
_diffrn_orient_matrix_UB_21      -0.0002283000
_diffrn_orient_matrix_UB_22      0.0106204000
_diffrn_orient_matrix_UB_23      -0.0370186000
_diffrn_orient_matrix_UB_31      -0.0312475000
_diffrn_orient_matrix_UB_32      0.0446288000
_diffrn_orient_matrix_UB_33      0.0040827000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1964
_reflns_number_total             2595
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Platon (Spek 2105)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0301P)²+0.6959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.0000 0.26726(3) 0.7500 0.02948(18) Uani 1 2 d S T P . .
P1 P 0.89740(12) 0.40093(7) 0.67625(6) 0.0279(3) Uani 1 1 d . . . . .
F8 F 0.7001(3) 0.26953(16) 0.58410(15) 0.0425(7) Uani 1 1 d . . . . .
F5 F 0.7517(3) 0.57862(17) 0.58682(16) 0.0670(10) Uani 1 1 d . . . . .
F6 F 0.7077(3) 0.50477(17) 0.72211(15) 0.0507(8) Uani 1 1 d . . . . .
F9 F 0.4911(3) 0.2982(2) 0.5577(2) 0.0927(13) Uani 1 1 d . . . . .
F7 F 0.4928(3) 0.40968(17) 0.67078(15) 0.0517(8) Uani 1 1 d . . . . .
F2 F 0.8733(3) 0.4416(2) 0.45761(14) 0.0593(8) Uani 1 1 d . . . . .
F4 F 0.7798(4) 0.6098(3) 0.4795(2) 0.1043(14) Uani 1 1 d . . . . .
F10 F 0.5684(4) 0.21634(19) 0.6513(2) 0.0925(14) Uani 1 1 d . . . . .
F1 F 0.9809(3) 0.33353(19) 0.56129(14) 0.0527(8) Uani 1 1 d . . . . .
O1 O 0.8788(4) 0.1067(2) 0.6394(2) 0.0699(12) Uani 1 1 d . . . . .
O2 O 0.7441(4) 0.2573(2) 0.8250(2) 0.0628(11) Uani 1 1 d . . . . .
F3 F 0.6290(3) 0.5136(2) 0.49732(18) 0.0721(10) Uani 1 1 d . . . . .
C4 C 0.7211(5) 0.4273(3) 0.6800(2) 0.0320(11) Uani 1 1 d . . . . .
C1 C 0.9022(5) 0.4042(3) 0.5787(2) 0.0354(11) Uani 1 1 d . . . . .
C2 C 0.8473(5) 0.4600(3) 0.5243(2) 0.0403(12) Uani 1 1 d . . . . .
C3 C 0.7523(5) 0.5415(4) 0.5224(3) 0.0478(14) Uani 1 1 d . . . . .
C5 C 0.6103(5) 0.3798(3) 0.6552(2) 0.0346(11) Uani 1 1 d . . . . .
C6 C 0.5924(5) 0.2912(3) 0.6111(3) 0.0458(13) Uani 1 1 d . . . . .
C10 C 0.9207(5) 0.1648(3) 0.6793(3) 0.0428(13) Uani 1 1 d . . . . .
C7 C 0.9791(5) 0.5149(2) 0.7085(2) 0.0335(11) Uani 1 1 d . . . . .
H7A H 1.0569 0.5243 0.6863 0.040 Uiso 1 1 calc R . . . .
H7B H 0.9184 0.5678 0.6941 0.040 Uiso 1 1 calc R . . . .
C9 C 0.8372(5) 0.2629(3) 0.7993(3) 0.0398(12) Uani 1 1 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
Mo1 P1 2.4439(11) 2_756 ?
Mo1 P1 2.4438(11) . ?
Mo1 C10 2.019(5) . ?
Mo1 C10 2.019(5) 2_756 ?
Mo1 C9 2.043(5) 2_756 ?
Mo1 C9 2.043(5) . ?
P1 C4 1.852(5) . ?
P1 C1 1.841(4) . ?
P1 C7 1.846(4) . ?
F8 C6 1.326(5) . ?
F5 C3 1.317(6) . ?
F6 C4 1.360(4) . ?
F9 C6 1.311(6) . ?
F7 C5 1.351(5) . ?
F2 C2 1.350(5) . ?
F4 C3 1.310(5) . ?
F10 C6 1.336(5) . ?
F1 C1 1.349(5) . ?
O1 C10 1.134(5) . ?
O2 C9 1.144(5) . ?
F3 C3 1.323(5) . ?
C4 C5 1.323(6) . ?
C1 C2 1.327(6) . ?
C2 C3 1.490(7) . ?
C5 C6 1.480(6) . ?
C7 C7 1.540(8) 2_756 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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 Mo1 P1 80.69(5) . 2_756 ?
C10 Mo1 P1 173.47(14) 2_756 . ?
C10 Mo1 P1 173.47(14) . 2_756 ?
C10 Mo1 P1 94.83(12) . . ?
C10 Mo1 P1 94.83(13) 2_756 2_756 ?
C10 Mo1 C10 90.0(2) . 2_756 ?
C10 Mo1 C9 86.86(19) 2_756 . ?
C10 Mo1 C9 90.7(2) 2_756 2_756 ?
C10 Mo1 C9 90.7(2) . . ?
C10 Mo1 C9 86.86(19) . 2_756 ?
C9 Mo1 P1 88.70(12) 2_756 2_756 ?
C9 Mo1 P1 93.91(13) . 2_756 ?
C9 Mo1 P1 93.91(13) 2_756 . ?
C9 Mo1 P1 88.70(12) . . ?
C9 Mo1 C9 176.6(2) 2_756 . ?
C4 P1 Mo1 116.89(13) . . ?
C1 P1 Mo1 119.88(15) . . ?
C1 P1 C4 103.3(2) . . ?
C1 P1 C7 102.43(19) . . ?
C7 P1 Mo1 110.25(14) . . ?
C7 P1 C4 101.7(2) . . ?
F6 C4 P1 112.2(3) . . ?
C5 C4 P1 131.7(3) . . ?
C5 C4 F6 115.7(4) . . ?
F1 C1 P1 110.2(3) . . ?
C2 C1 P1 134.3(4) . . ?
C2 C1 F1 115.5(4) . . ?
F2 C2 C3 110.9(4) . . ?
C1 C2 F2 118.5(5) . . ?
C1 C2 C3 130.5(4) . . ?
F5 C3 F3 106.5(4) . . ?
F5 C3 C2 112.7(4) . . ?
F4 C3 F5 108.4(4) . . ?
F4 C3 F3 106.9(4) . . ?
F4 C3 C2 111.0(4) . . ?
F3 C3 C2 111.1(4) . . ?
F7 C5 C6 110.6(4) . . ?
C4 C5 F7 120.6(4) . . ?
C4 C5 C6 128.8(4) . . ?
F8 C6 F10 106.6(4) . . ?
F8 C6 C5 112.1(4) . . ?
F9 C6 F8 108.8(4) . . ?
F9 C6 F10 106.9(4) . . ?
F9 C6 C5 111.6(4) . . ?
F10 C6 C5 110.6(4) . . ?
O1 C10 Mo1 178.5(5) . . ?
P1 C7 H7A 109.4 . . ?
P1 C7 H7B 109.4 . . ?
C7 C7 P1 111.1(2) 2_756 . ?
C7 C7 H7A 109.4 2_756 . ?
C7 C7 H7B 109.4 2_756 . ?
H7A C7 H7B 108.0 . . ?
O2 C9 Mo1 177.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 P1 C4 F6 102.7(3) . . . . ?
Mo1 P1 C4 C5 -69.9(5) . . . . ?
Mo1 P1 C1 F1 -7.9(4) . . . . ?
Mo1 P1 C1 C2 172.8(4) . . . . ?
Mo1 P1 C7 C7 -35.5(5) . . . 2_756 ?
P1 C4 C5 F7 173.7(3) . . . . ?
P1 C4 C5 C6 -4.8(8) . . . . ?
P1 C1 C2 F2 179.7(3) . . . . ?
P1 C1 C2 C3 -3.4(9) . . . . ?
F6 C4 C5 F7 1.3(6) . . . . ?
F6 C4 C5 C6 -177.2(4) . . . . ?
F7 C5 C6 F8 168.7(4) . . . . ?
F7 C5 C6 F9 46.4(6) . . . . ?
F7 C5 C6 F10 -72.5(5) . . . . ?
F2 C2 C3 F5 -162.7(4) . . . . ?
F2 C2 C3 F4 -40.9(6) . . . . ?
F2 C2 C3 F3 77.9(5) . . . . ?
F1 C1 C2 F2 0.4(6) . . . . ?
F1 C1 C2 C3 177.4(4) . . . . ?
C4 P1 C1 F1 -140.2(3) . . . . ?
C4 P1 C1 C2 40.6(5) . . . . ?
C4 P1 C7 C7 89.2(4) . . . 2_756 ?
C4 C5 C6 F8 -12.6(7) . . . . ?
C4 C5 C6 F9 -135.0(5) . . . . ?
C4 C5 C6 F10 106.2(6) . . . . ?
C1 P1 C4 F6 -123.3(3) . . . . ?
C1 P1 C4 C5 64.0(5) . . . . ?
C1 P1 C7 C7 -164.2(4) . . . 2_756 ?
C1 C2 C3 F5 20.2(8) . . . . ?
C1 C2 C3 F4 142.0(5) . . . . ?
C1 C2 C3 F3 -99.2(6) . . . . ?
C7 P1 C4 F6 -17.4(3) . . . . ?
C7 P1 C4 C5 170.0(4) . . . . ?
C7 P1 C1 F1 114.4(3) . . . . ?
C7 P1 C1 C2 -64.8(5) . . . . ?

_olex2_date_sample_data_collection 2015-02-11
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_robin
_database_code_depnum_ccdc_archive 'CCDC 1402991'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cl2 F10 P2 Pd'
_chemical_formula_sum            'C30 H20 Cl2 F10 P2 Pd'
_chemical_formula_weight         809.70

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.9856(4)
_cell_length_b                   15.4755(5)
_cell_length_c                   16.1213(5)
_cell_angle_alpha                62.762(3)
_cell_angle_beta                 81.225(3)
_cell_angle_gamma                75.555(3)
_cell_volume                     2357.45(14)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5819
_cell_measurement_theta_min      2.7135
_cell_measurement_theta_max      28.3249

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction XCalibur 2'
_diffrn_measurement_method       'phi and omega'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16029
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9504
_reflns_number_gt                5787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.24 (release 21-04-2008 CrysAlis171 .NET)
(compiled Apr 21 2008,18:23:10)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'Platon (Spek 2105)'

_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)+(0.0249P)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         9504
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0642
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47777(3) 0.15452(2) 0.66944(2) 0.01782(9) Uani 1 1 d . . .
Cl1 Cl 0.42195(9) 0.19455(8) 0.52295(6) 0.0240(2) Uani 1 1 d . . .
Cl2 Cl 0.53621(10) 0.10833(8) 0.81622(6) 0.0257(3) Uani 1 1 d . . .
P1 P 0.67894(10) 0.17356(8) 0.61269(7) 0.0196(3) Uani 1 1 d . . .
P2 P 0.28916(10) 0.10413(8) 0.72182(7) 0.0201(3) Uani 1 1 d . . .
F1 F 0.8837(2) 0.1348(2) 0.70787(17) 0.0449(7) Uani 1 1 d . . .
F2 F 0.8371(3) 0.2827(2) 0.74744(18) 0.0560(9) Uani 1 1 d . . .
F3 F 0.5915(4) 0.3673(3) 0.7547(2) 0.1096(15) Uani 1 1 d . . .
F4 F 0.6766(4) 0.4447(3) 0.6224(3) 0.1043(15) Uani 1 1 d . . .
F5 F 0.5539(2) 0.35199(18) 0.63780(17) 0.0410(7) Uani 1 1 d . . .
F6 F 0.1070(2) 0.15110(18) 0.60520(16) 0.0372(7) Uani 1 1 d . . .
F7 F 0.0295(2) 0.3380(2) 0.55748(17) 0.0512(8) Uani 1 1 d . . .
F8 F 0.0741(3) 0.3995(2) 0.6820(2) 0.0745(10) Uani 1 1 d . . .
F9 F 0.2582(2) 0.30731(18) 0.70264(17) 0.0411(7) Uani 1 1 d . . .
F10 F 0.2118(3) 0.4257(2) 0.5676(2) 0.0735(10) Uani 1 1 d . . .
C1 C 0.7520(4) 0.0518(3) 0.6211(3) 0.0210(10) Uani 1 1 d . . .
C2 C 0.7367(4) 0.0321(3) 0.5478(3) 0.0284(11) Uani 1 1 d . . .
H2 H 0.7026 0.0853 0.4918 0.034 Uiso 1 1 calc R . .
C3 C 0.7698(4) -0.0625(4) 0.5545(3) 0.0397(13) Uani 1 1 d . . .
H3 H 0.7566 -0.0745 0.5041 0.048 Uiso 1 1 calc R . .
C4 C 0.8213(4) -0.1386(4) 0.6334(4) 0.0451(13) Uani 1 1 d . . .
H4 H 0.8461 -0.2038 0.6376 0.054 Uiso 1 1 calc R . .
C5 C 0.8379(4) -0.1220(4) 0.7070(3) 0.0439(13) Uani 1 1 d . . .
H5 H 0.8750 -0.1758 0.7616 0.053 Uiso 1 1 calc R . .
C6 C 0.8009(4) -0.0266(3) 0.7028(3) 0.0314(11) Uani 1 1 d . . .
H6 H 0.8092 -0.0159 0.7549 0.038 Uiso 1 1 calc R . .
C7 C 0.7159(4) 0.2605(3) 0.4945(3) 0.0198(9) Uani 1 1 d . . .
C8 C 0.8330(4) 0.2425(3) 0.4515(3) 0.0247(10) Uani 1 1 d . . .
H8 H 0.8935 0.1844 0.4841 0.030 Uiso 1 1 calc R . .
C9 C 0.8615(4) 0.3088(3) 0.3618(3) 0.0299(11) Uani 1 1 d . . .
H9 H 0.9407 0.2955 0.3322 0.036 Uiso 1 1 calc R . .
C10 C 0.7752(4) 0.3941(3) 0.3153(3) 0.0306(11) Uani 1 1 d . . .
H10 H 0.7954 0.4397 0.2537 0.037 Uiso 1 1 calc R . .
C11 C 0.6596(4) 0.4140(3) 0.3575(3) 0.0279(11) Uani 1 1 d . . .
H11 H 0.6012 0.4737 0.3252 0.033 Uiso 1 1 calc R . .
C12 C 0.6282(4) 0.3469(3) 0.4470(3) 0.0242(10) Uani 1 1 d . . .
H12 H 0.5478 0.3598 0.4755 0.029 Uiso 1 1 calc R . .
C13 C 0.7734(4) 0.1997(3) 0.6798(3) 0.0280(11) Uani 1 1 d . . .
C14 C 0.7518(4) 0.2747(4) 0.7013(3) 0.0343(12) Uani 1 1 d . . .
C15 C 0.6427(6) 0.3583(4) 0.6798(4) 0.0524(15) Uani 1 1 d . . .
C16 C 0.2226(4) 0.0782(3) 0.8395(3) 0.0231(10) Uani 1 1 d . . .
C17 C 0.2845(4) -0.0069(3) 0.9116(3) 0.0299(11) Uani 1 1 d . . .
H17 H 0.3550 -0.0493 0.8981 0.036 Uiso 1 1 calc R . .
C18 C 0.2422(5) -0.0291(4) 1.0032(3) 0.0367(13) Uani 1 1 d . . .
H18 H 0.2835 -0.0871 1.0529 0.044 Uiso 1 1 calc R . .
C19 C 0.1407(5) 0.0327(4) 1.0224(3) 0.0459(14) Uani 1 1 d . . .
H19 H 0.1129 0.0178 1.0854 0.055 Uiso 1 1 calc R . .
C20 C 0.0804(5) 0.1143(4) 0.9523(3) 0.0534(15) Uani 1 1 d . . .
H20 H 0.0094 0.1558 0.9664 0.064 Uiso 1 1 calc R . .
C21 C 0.1200(4) 0.1382(4) 0.8610(3) 0.0394(12) Uani 1 1 d . . .
H21 H 0.0767 0.1963 0.8124 0.047 Uiso 1 1 calc R . .
C22 C 0.3009(4) -0.0101(3) 0.7122(3) 0.0203(10) Uani 1 1 d . . .
C23 C 0.4139(4) -0.0526(3) 0.6816(2) 0.0211(10) Uani 1 1 d . . .
H23 H 0.4830 -0.0201 0.6623 0.025 Uiso 1 1 calc R . .
C24 C 0.4261(4) -0.1427(3) 0.6791(3) 0.0301(11) Uani 1 1 d . . .
H24 H 0.5035 -0.1720 0.6582 0.036 Uiso 1 1 calc R . .
C25 C 0.3263(5) -0.1893(3) 0.7069(3) 0.0345(12) Uani 1 1 d . . .
H25 H 0.3355 -0.2513 0.7055 0.041 Uiso 1 1 calc R . .
C26 C 0.2139(5) -0.1484(3) 0.7366(3) 0.0359(12) Uani 1 1 d . . .
H26 H 0.1450 -0.1811 0.7540 0.043 Uiso 1 1 calc R . .
C27 C 0.2001(4) -0.0596(3) 0.7413(3) 0.0319(11) Uani 1 1 d . . .
H27 H 0.1229 -0.0322 0.7641 0.038 Uiso 1 1 calc R . .
C28 C 0.1639(4) 0.1913(3) 0.6432(3) 0.0251(10) Uani 1 1 d . . .
C29 C 0.1234(4) 0.2868(4) 0.6176(3) 0.0323(11) Uani 1 1 d . . .
C30 C 0.1686(5) 0.3551(4) 0.6421(3) 0.0407(13) Uani 1 1 d . . .
Pd2 Pd 0.0000 0.5000 0.0000 0.01739(12) Uani 1 2 d S . .
Cl3 Cl 0.03755(10) 0.64757(8) -0.11708(7) 0.0280(3) Uani 1 1 d . . .
P3 P 0.20260(10) 0.44937(8) 0.05099(7) 0.0182(2) Uani 1 1 d . . .
F11 F 0.3956(2) 0.50253(17) -0.07276(15) 0.0367(6) Uani 1 1 d . . .
F12 F 0.4061(2) 0.66826(18) -0.07829(15) 0.0344(6) Uani 1 1 d . . .
F13 F 0.3023(3) 0.6838(2) 0.0844(2) 0.0729(10) Uani 1 1 d . . .
F14 F 0.1948(3) 0.77220(19) -0.03684(18) 0.0519(8) Uani 1 1 d . . .
F15 F 0.1386(2) 0.64065(17) 0.07155(15) 0.0345(6) Uani 1 1 d . . .
C31 C 0.2202(4) 0.4263(3) 0.1696(2) 0.0169(9) Uani 1 1 d . . .
C32 C 0.1153(4) 0.4347(3) 0.2274(3) 0.0221(10) Uani 1 1 d . . .
H32 H 0.0335 0.4525 0.2046 0.027 Uiso 1 1 calc R . .
C33 C 0.1286(4) 0.4175(3) 0.3172(3) 0.0224(10) Uani 1 1 d . . .
H33 H 0.0562 0.4237 0.3562 0.027 Uiso 1 1 calc R . .
C34 C 0.2466(4) 0.3914(3) 0.3506(3) 0.0238(10) Uani 1 1 d . . .
H34 H 0.2556 0.3787 0.4131 0.029 Uiso 1 1 calc R . .
C35 C 0.3513(4) 0.3836(3) 0.2944(3) 0.0227(10) Uani 1 1 d . . .
H35 H 0.4325 0.3657 0.3181 0.027 Uiso 1 1 calc R . .
C36 C 0.3401(4) 0.4015(3) 0.2033(3) 0.0224(10) Uani 1 1 d . . .
H36 H 0.4130 0.3970 0.1641 0.027 Uiso 1 1 calc R . .
C37 C 0.2816(4) 0.3391(3) 0.0368(3) 0.0203(10) Uani 1 1 d . . .
C38 C 0.3373(4) 0.2531(3) 0.1089(3) 0.0230(10) Uani 1 1 d . . .
H38 H 0.3408 0.2515 0.1682 0.028 Uiso 1 1 calc R . .
C39 C 0.3886(4) 0.1684(3) 0.0954(3) 0.0258(10) Uani 1 1 d . . .
H39 H 0.4258 0.1090 0.1458 0.031 Uiso 1 1 calc R . .
C40 C 0.3858(4) 0.1699(3) 0.0105(3) 0.0321(11) Uani 1 1 d . . .
H40 H 0.4225 0.1122 0.0014 0.038 Uiso 1 1 calc R . .
C41 C 0.3294(5) 0.2557(4) -0.0622(3) 0.0436(14) Uani 1 1 d . . .
H41 H 0.3276 0.2571 -0.1216 0.052 Uiso 1 1 calc R . .
C42 C 0.2759(4) 0.3391(3) -0.0489(3) 0.0362(12) Uani 1 1 d . . .
H42 H 0.2346 0.3971 -0.0986 0.043 Uiso 1 1 calc R . .
C43 C 0.3103(3) 0.5338(3) -0.0176(3) 0.0186(9) Uani 1 1 d . . .
C44 C 0.3166(4) 0.6200(3) -0.0225(3) 0.0235(10) Uani 1 1 d . . .
C45 C 0.2374(5) 0.6782(4) 0.0248(3) 0.0356(12) Uani 1 1 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
Pd1 Cl2 2.2823(9) . ?
Pd1 Cl1 2.2913(9) . ?
Pd1 P1 2.2954(11) . ?
Pd1 P2 2.2987(11) . ?
P1 C1 1.805(4) . ?
P1 C7 1.816(4) . ?
P1 C13 1.835(4) . ?
P2 C22 1.815(4) . ?
P2 C16 1.822(4) . ?
P2 C28 1.833(4) . ?
F1 C13 1.351(5) . ?
F2 C14 1.342(4) . ?
F3 C15 1.305(6) . ?
F4 C15 1.340(6) . ?
F5 C15 1.314(5) . ?
F6 C28 1.347(4) . ?
F7 C29 1.350(4) . ?
F8 C30 1.344(5) . ?
F9 C30 1.319(5) . ?
F10 C30 1.322(5) . ?
C1 C6 1.387(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.374(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.357(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.392(5) . ?
C7 C12 1.396(5) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.315(6) . ?
C14 C15 1.474(7) . ?
C16 C21 1.382(6) . ?
C16 C17 1.393(5) . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.370(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.386(5) . ?
C22 C27 1.404(5) . ?
C23 C24 1.385(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.312(6) . ?
C29 C30 1.491(6) . ?
Pd2 Cl3 2.2879(10) 2_565 ?
Pd2 Cl3 2.2879(10) . ?
Pd2 P3 2.3113(10) . ?
Pd2 P3 2.3113(10) 2_565 ?
P3 C31 1.809(3) . ?
P3 C37 1.810(4) . ?
P3 C43 1.838(4) . ?
F11 C43 1.348(4) . ?
F12 C44 1.347(4) . ?
F13 C45 1.326(4) . ?
F14 C45 1.342(5) . ?
F15 C45 1.322(5) . ?
C31 C32 1.387(5) . ?
C31 C36 1.397(5) . ?
C32 C33 1.371(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.376(5) . ?
C37 C42 1.393(5) . ?
C38 C39 1.393(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.319(5) . ?
C44 C45 1.478(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Pd1 Cl1 177.74(4) . . ?
Cl2 Pd1 P1 89.75(4) . . ?
Cl1 Pd1 P1 90.05(4) . . ?
Cl2 Pd1 P2 93.45(4) . . ?
Cl1 Pd1 P2 86.27(4) . . ?
P1 Pd1 P2 167.40(4) . . ?
C1 P1 C7 105.70(18) . . ?
C1 P1 C13 106.58(19) . . ?
C7 P1 C13 100.87(18) . . ?
C1 P1 Pd1 101.92(13) . . ?
C7 P1 Pd1 123.32(14) . . ?
C13 P1 Pd1 117.11(14) . . ?
C22 P2 C16 104.35(19) . . ?
C22 P2 C28 103.55(18) . . ?
C16 P2 C28 105.64(19) . . ?
C22 P2 Pd1 108.24(14) . . ?
C16 P2 Pd1 122.55(13) . . ?
C28 P2 Pd1 110.80(14) . . ?
C6 C1 C2 118.6(4) . . ?
C6 C1 P1 123.0(3) . . ?
C2 C1 P1 117.3(3) . . ?
C3 C2 C1 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 P1 120.2(3) . . ?
C12 C7 P1 120.2(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.3(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?
C14 C13 F1 115.3(4) . . ?
C14 C13 P1 129.3(4) . . ?
F1 C13 P1 115.3(3) . . ?
C13 C14 F2 119.9(4) . . ?
C13 C14 C15 128.7(4) . . ?
F2 C14 C15 111.4(4) . . ?
F3 C15 F5 107.7(5) . . ?
F3 C15 F4 106.1(4) . . ?
F5 C15 F4 105.7(4) . . ?
F3 C15 C14 111.8(4) . . ?
F5 C15 C14 113.8(4) . . ?
F4 C15 C14 111.2(5) . . ?
C21 C16 C17 119.1(4) . . ?
C21 C16 P2 124.6(3) . . ?
C17 C16 P2 116.2(3) . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 H21 119.9 . . ?
C16 C21 H21 119.9 . . ?
C23 C22 C27 119.3(4) . . ?
C23 C22 P2 119.5(3) . . ?
C27 C22 P2 121.0(3) . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.6(4) . . ?
C26 C27 H27 120.2 . . ?
C22 C27 H27 120.2 . . ?
C29 C28 F6 115.6(4) . . ?
C29 C28 P2 129.7(3) . . ?
F6 C28 P2 114.7(3) . . ?
C28 C29 F7 120.1(4) . . ?
C28 C29 C30 129.8(4) . . ?
F7 C29 C30 110.1(4) . . ?
F9 C30 F10 108.3(4) . . ?
F9 C30 F8 106.8(4) . . ?
F10 C30 F8 107.5(4) . . ?
F9 C30 C29 111.9(4) . . ?
F10 C30 C29 111.7(4) . . ?
F8 C30 C29 110.4(4) . . ?
Cl3 Pd2 Cl3 180.00(4) 2_565 . ?
Cl3 Pd2 P3 86.87(4) 2_565 . ?
Cl3 Pd2 P3 93.13(4) . . ?
Cl3 Pd2 P3 93.13(4) 2_565 2_565 ?
Cl3 Pd2 P3 86.87(4) . 2_565 ?
P3 Pd2 P3 180.00(5) . 2_565 ?
C31 P3 C37 108.35(17) . . ?
C31 P3 C43 103.14(16) . . ?
C37 P3 C43 100.92(18) . . ?
C31 P3 Pd2 117.02(13) . . ?
C37 P3 Pd2 110.05(12) . . ?
C43 P3 Pd2 115.90(12) . . ?
C32 C31 C36 119.3(3) . . ?
C32 C31 P3 120.5(3) . . ?
C36 C31 P3 120.2(3) . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.0(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.1(4) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
C38 C37 C42 118.8(4) . . ?
C38 C37 P3 122.8(3) . . ?
C42 C37 P3 118.1(3) . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 120.6(4) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.7(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
C44 C43 F11 115.0(4) . . ?
C44 C43 P3 130.7(3) . . ?
F11 C43 P3 114.3(3) . . ?
C43 C44 F12 119.7(4) . . ?
C43 C44 C45 130.2(4) . . ?
F12 C44 C45 110.2(4) . . ?
F15 C45 F13 107.6(4) . . ?
F15 C45 F14 107.6(4) . . ?
F13 C45 F14 105.9(4) . . ?
F15 C45 C44 112.9(4) . . ?
F13 C45 C44 111.4(4) . . ?
F14 C45 C44 111.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Pd1 P1 C1 90.70(13) . . . . ?
Cl1 Pd1 P1 C1 -87.05(13) . . . . ?
P2 Pd1 P1 C1 -14.2(2) . . . . ?
Cl2 Pd1 P1 C7 -151.29(15) . . . . ?
Cl1 Pd1 P1 C7 30.96(15) . . . . ?
P2 Pd1 P1 C7 103.8(2) . . . . ?
Cl2 Pd1 P1 C13 -25.13(17) . . . . ?
Cl1 Pd1 P1 C13 157.12(17) . . . . ?
P2 Pd1 P1 C13 -130.0(2) . . . . ?
Cl2 Pd1 P2 C22 -105.96(13) . . . . ?
Cl1 Pd1 P2 C22 71.80(13) . . . . ?
P1 Pd1 P2 C22 -1.5(2) . . . . ?
Cl2 Pd1 P2 C16 15.38(17) . . . . ?
Cl1 Pd1 P2 C16 -166.87(17) . . . . ?
P1 Pd1 P2 C16 119.8(2) . . . . ?
Cl2 Pd1 P2 C28 141.14(15) . . . . ?
Cl1 Pd1 P2 C28 -41.10(15) . . . . ?
P1 Pd1 P2 C28 -114.4(2) . . . . ?
C7 P1 C1 C6 146.8(3) . . . . ?
C13 P1 C1 C6 40.0(4) . . . . ?
Pd1 P1 C1 C6 -83.3(3) . . . . ?
C7 P1 C1 C2 -45.5(4) . . . . ?
C13 P1 C1 C2 -152.3(3) . . . . ?
Pd1 P1 C1 C2 84.4(3) . . . . ?
C6 C1 C2 C3 -0.5(6) . . . . ?
P1 C1 C2 C3 -168.8(4) . . . . ?
C1 C2 C3 C4 -1.6(7) . . . . ?
C2 C3 C4 C5 1.5(7) . . . . ?
C3 C4 C5 C6 0.7(7) . . . . ?
C2 C1 C6 C5 2.6(6) . . . . ?
P1 C1 C6 C5 170.1(3) . . . . ?
C4 C5 C6 C1 -2.7(7) . . . . ?
C1 P1 C7 C8 -37.1(3) . . . . ?
C13 P1 C7 C8 73.7(3) . . . . ?
Pd1 P1 C7 C8 -153.3(3) . . . . ?
C1 P1 C7 C12 144.4(3) . . . . ?
C13 P1 C7 C12 -104.8(3) . . . . ?
Pd1 P1 C7 C12 28.2(3) . . . . ?
C12 C7 C8 C9 -1.2(6) . . . . ?
P1 C7 C8 C9 -179.7(3) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C11 C12 C7 1.5(6) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
P1 C7 C12 C11 178.2(3) . . . . ?
C1 P1 C13 C14 -173.3(4) . . . . ?
C7 P1 C13 C14 76.6(5) . . . . ?
Pd1 P1 C13 C14 -60.1(5) . . . . ?
C1 P1 C13 F1 9.9(4) . . . . ?
C7 P1 C13 F1 -100.3(3) . . . . ?
Pd1 P1 C13 F1 123.1(3) . . . . ?
F1 C13 C14 F2 0.3(6) . . . . ?
P1 C13 C14 F2 -176.5(3) . . . . ?
F1 C13 C14 C15 179.0(5) . . . . ?
P1 C13 C14 C15 2.1(8) . . . . ?
C13 C14 C15 F3 126.2(5) . . . . ?
F2 C14 C15 F3 -55.1(6) . . . . ?
C13 C14 C15 F5 3.8(8) . . . . ?
F2 C14 C15 F5 -177.4(4) . . . . ?
C13 C14 C15 F4 -115.4(6) . . . . ?
F2 C14 C15 F4 63.3(5) . . . . ?
C22 P2 C16 C21 -129.6(4) . . . . ?
C28 P2 C16 C21 -20.8(4) . . . . ?
Pd1 P2 C16 C21 107.2(4) . . . . ?
C22 P2 C16 C17 52.8(3) . . . . ?
C28 P2 C16 C17 161.7(3) . . . . ?
Pd1 P2 C16 C17 -70.3(3) . . . . ?
C21 C16 C17 C18 -0.3(6) . . . . ?
P2 C16 C17 C18 177.4(3) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 1.1(7) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 C16 0.4(8) . . . . ?
C17 C16 C21 C20 0.3(7) . . . . ?
P2 C16 C21 C20 -177.2(4) . . . . ?
C16 P2 C22 C23 -129.1(3) . . . . ?
C28 P2 C22 C23 120.6(3) . . . . ?
Pd1 P2 C22 C23 2.9(3) . . . . ?
C16 P2 C22 C27 46.5(3) . . . . ?
C28 P2 C22 C27 -63.8(3) . . . . ?
Pd1 P2 C22 C27 178.5(3) . . . . ?
C27 C22 C23 C24 0.6(5) . . . . ?
P2 C22 C23 C24 176.3(3) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C27 -1.7(6) . . . . ?
C25 C26 C27 C22 2.3(6) . . . . ?
C23 C22 C27 C26 -1.8(6) . . . . ?
P2 C22 C27 C26 -177.4(3) . . . . ?
C22 P2 C28 C29 -173.9(4) . . . . ?
C16 P2 C28 C29 76.6(5) . . . . ?
Pd1 P2 C28 C29 -58.1(5) . . . . ?
C22 P2 C28 F6 4.8(3) . . . . ?
C16 P2 C28 F6 -104.6(3) . . . . ?
Pd1 P2 C28 F6 120.6(3) . . . . ?
F6 C28 C29 F7 0.6(6) . . . . ?
P2 C28 C29 F7 179.3(3) . . . . ?
F6 C28 C29 C30 -176.9(4) . . . . ?
P2 C28 C29 C30 1.8(8) . . . . ?
C28 C29 C30 F9 -3.9(7) . . . . ?
F7 C29 C30 F9 178.4(3) . . . . ?
C28 C29 C30 F10 117.7(6) . . . . ?
F7 C29 C30 F10 -60.0(5) . . . . ?
C28 C29 C30 F8 -122.7(5) . . . . ?
F7 C29 C30 F8 59.6(5) . . . . ?
Cl3 Pd2 P3 C31 -60.82(14) 2_565 . . . ?
Cl3 Pd2 P3 C31 119.18(14) . . . . ?
Cl3 Pd2 P3 C37 63.41(14) 2_565 . . . ?
Cl3 Pd2 P3 C37 -116.59(14) . . . . ?
Cl3 Pd2 P3 C43 177.08(14) 2_565 . . . ?
Cl3 Pd2 P3 C43 -2.92(14) . . . . ?
C37 P3 C31 C32 -122.2(3) . . . . ?
C43 P3 C31 C32 131.4(3) . . . . ?
Pd2 P3 C31 C32 2.9(4) . . . . ?
C37 P3 C31 C36 58.9(4) . . . . ?
C43 P3 C31 C36 -47.5(4) . . . . ?
Pd2 P3 C31 C36 -176.0(3) . . . . ?
C36 C31 C32 C33 -0.9(6) . . . . ?
P3 C31 C32 C33 -179.8(3) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 0.8(6) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C31 -1.0(6) . . . . ?
C32 C31 C36 C35 1.5(6) . . . . ?
P3 C31 C36 C35 -179.6(3) . . . . ?
C31 P3 C37 C38 3.4(4) . . . . ?
C43 P3 C37 C38 111.3(3) . . . . ?
Pd2 P3 C37 C38 -125.7(3) . . . . ?
C31 P3 C37 C42 177.6(3) . . . . ?
C43 P3 C37 C42 -74.4(3) . . . . ?
Pd2 P3 C37 C42 48.5(4) . . . . ?
C42 C37 C38 C39 1.0(6) . . . . ?
P3 C37 C38 C39 175.3(3) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C38 C39 C40 C41 -1.3(6) . . . . ?
C39 C40 C41 C42 -0.3(7) . . . . ?
C40 C41 C42 C37 2.2(7) . . . . ?
C38 C37 C42 C41 -2.6(6) . . . . ?
P3 C37 C42 C41 -177.1(4) . . . . ?
C31 P3 C43 C44 -55.6(4) . . . . ?
C37 P3 C43 C44 -167.6(4) . . . . ?
Pd2 P3 C43 C44 73.6(4) . . . . ?
C31 P3 C43 F11 125.5(3) . . . . ?
C37 P3 C43 F11 13.5(3) . . . . ?
Pd2 P3 C43 F11 -105.3(2) . . . . ?
F11 C43 C44 F12 -1.6(5) . . . . ?
P3 C43 C44 F12 179.5(2) . . . . ?
F11 C43 C44 C45 178.0(4) . . . . ?
P3 C43 C44 C45 -1.0(7) . . . . ?
C43 C44 C45 F15 -7.4(7) . . . . ?
F12 C44 C45 F15 172.2(3) . . . . ?
C43 C44 C45 F13 113.8(5) . . . . ?
F12 C44 C45 F13 -66.6(5) . . . . ?
C43 C44 C45 F14 -128.4(5) . . . . ?
F12 C44 C45 F14 51.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.101



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_orgp204
_database_code_depnum_ccdc_archive 'CCDC 1402992'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_date             2014-08-08T11:57:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 (CF3CF=CF)2PCH2CH2P(CF=CFCF3)2
;
_chemical_formula_moiety         'C14 H4 F20 P2'
_chemical_formula_sum            'C14 H4 F20 P2'
_chemical_formula_weight         614.11

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.171(6)
_cell_length_b                   5.9138(11)
_cell_length_c                   15.967(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.437(19)
_cell_angle_gamma                90
_cell_volume                     2008.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_special_details           
;
Crystals were extremely thin plates, and this was the best intensity data 
that could be obtained, resulting in Observed/Unique reflection fraction 
being low.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_absorpt_correction_T_min  0.29750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
(compiled Mar 18 2013,11:47:30)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measurement_method       'ω scans'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_number            6946
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.576
_diffrn_reflns_theta_max         28.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.897
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.897
_reflns_number_total             2288
_reflns_number_gt                877
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_data_collection       
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_cell_refinement       
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_data_reduction        
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'Platon (Spek 2105)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1673P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2288
_refine_ls_number_parameters     163
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.1082
_refine_ls_wR_factor_ref         0.3558
_refine_ls_wR_factor_gt          0.2568
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_restrained_S_all      0.977
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.125

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1789(4) 0.8245(14) 0.1638(6) 0.050(2) Uani 1 d . .
C2 C 0.1557(4) 0.7193(15) 0.2221(6) 0.059(3) Uani 1 d . .
C3 C 0.1107(4) 0.5233(15) 0.2099(7) 0.061(2) Uani 1 d . .
C4 C 0.1444(4) 1.0398(13) 0.0083(6) 0.052(2) Uani 1 d . .
C5 C 0.0915(4) 1.0950(14) -0.0525(6) 0.055(2) Uani 1 d . .
C6 C 0.0383(4) 0.9437(19) -0.0975(6) 0.066(3) Uani 1 d . .
C7 C 0.2478(4) 0.7620(11) 0.0467(5) 0.049(2) Uani 1 d . .
H7A H 0.2674 0.9028 0.0714 0.058 Uiso 1 calc . .
H7B H 0.2706 0.639 0.082 0.058 Uiso 1 calc . .
F1 F 0.2186(2) 0.9937(8) 0.2004(3) 0.0660(15) Uani 1 d . .
F2 F 0.1691(2) 0.7827(9) 0.3055(3) 0.0679(15) Uani 1 d . .
F3A F 0.0594(2) 0.5675(9) 0.2295(4) 0.0823(18) Uani 1 d . .
F3B F 0.1376(3) 0.3484(10) 0.2594(5) 0.098(2) Uani 1 d . .
F3C F 0.0930(3) 0.4492(11) 0.1265(4) 0.104(2) Uani 1 d . .
F4 F 0.1865(2) 1.2094(8) 0.0342(4) 0.0696(16) Uani 1 d . .
F5 F 0.0802(3) 1.3066(9) -0.0798(4) 0.0787(18) Uani 1 d . .
F6A F 0.0324(3) 0.7682(11) -0.0530(7) 0.156(4) Uani 1 d . .
F6B F 0.0449(5) 0.879(3) -0.1678(8) 0.275(9) Uani 1 d . .
F6C F -0.0156(3) 1.0392(10) -0.1131(5) 0.114(3) Uani 1 d . .
P1 P 0.16633(10) 0.7583(3) 0.05054(14) 0.0486(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.336(12) . ?
C1 F1 1.352(9) . ?
C1 P1 1.793(9) . ?
C2 F2 1.334(10) . ?
C2 C3 1.506(12) . ?
C3 F3A 1.290(10) . ?
C3 F3B 1.336(10) . ?
C3 F3C 1.350(10) . ?
C4 C5 1.334(11) . ?
C4 F4 1.353(8) . ?
C4 P1 1.810(8) . ?
C5 F5 1.325(9) . ?
C5 C6 1.493(13) . ?
C6 F6B 1.234(11) . ?
C6 F6C 1.280(10) . ?
C6 F6A 1.285(12) . ?
C7 C7 1.529(15) 7_565 ?
C7 P1 1.825(8) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?

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
C2 C1 F1 112.0(7) . . ?
C2 C1 P1 128.3(7) . . ?
F1 C1 P1 119.6(6) . . ?
F2 C2 C1 123.0(8) . . ?
F2 C2 C3 107.3(8) . . ?
C1 C2 C3 129.7(8) . . ?
F3A C3 F3B 106.8(8) . . ?
F3A C3 F3C 105.9(8) . . ?
F3B C3 F3C 106.8(8) . . ?
F3A C3 C2 114.2(8) . . ?
F3B C3 C2 110.6(7) . . ?
F3C C3 C2 112.0(8) . . ?
C5 C4 F4 115.5(8) . . ?
C5 C4 P1 125.7(6) . . ?
F4 C4 P1 118.6(6) . . ?
F5 C5 C4 121.0(8) . . ?
F5 C5 C6 111.0(8) . . ?
C4 C5 C6 128.0(8) . . ?
F6B C6 F6C 107.8(10) . . ?
F6B C6 F6A 107.9(13) . . ?
F6C C6 F6A 103.2(9) . . ?
F6B C6 C5 110.2(10) . . ?
F6C C6 C5 113.3(8) . . ?
F6A C6 C5 114.0(8) . . ?
C7 C7 P1 111.6(7) 7_565 . ?
C7 C7 H7A 109.3 7_565 . ?
P1 C7 H7A 109.3 . . ?
C7 C7 H7B 109.3 7_565 . ?
P1 C7 H7B 109.3 . . ?
H7A C7 H7B 108 . . ?
C1 P1 C4 97.1(4) . . ?
C1 P1 C7 99.1(4) . . ?
C4 P1 C7 98.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 2.5(12) . . . . ?
P1 C1 C2 F2 179.1(6) . . . . ?
F1 C1 C2 C3 -179.6(8) . . . . ?
P1 C1 C2 C3 -3.0(14) . . . . ?
F2 C2 C3 F3A 58.1(10) . . . . ?
C1 C2 C3 F3A -120.0(10) . . . . ?
F2 C2 C3 F3B -62.4(9) . . . . ?
C1 C2 C3 F3B 119.4(10) . . . . ?
F2 C2 C3 F3C 178.6(7) . . . . ?
C1 C2 C3 F3C 0.4(13) . . . . ?
F4 C4 C5 F5 -4.6(12) . . . . ?
P1 C4 C5 F5 -179.2(6) . . . . ?
F4 C4 C5 C6 176.1(8) . . . . ?
P1 C4 C5 C6 1.6(13) . . . . ?
F5 C5 C6 F6B 85.5(13) . . . . ?
C4 C5 C6 F6B -95.2(15) . . . . ?
F5 C5 C6 F6C -35.3(12) . . . . ?
C4 C5 C6 F6C 144.1(10) . . . . ?
F5 C5 C6 F6A -153.0(9) . . . . ?
C4 C5 C6 F6A 26.4(14) . . . . ?
C2 C1 P1 C4 129.5(8) . . . . ?
F1 C1 P1 C4 -54.0(7) . . . . ?
C2 C1 P1 C7 -131.1(8) . . . . ?
F1 C1 P1 C7 45.4(7) . . . . ?
C5 C4 P1 C1 -124.9(8) . . . . ?
F4 C4 P1 C1 60.8(7) . . . . ?
C5 C4 P1 C7 134.8(8) . . . . ?
F4 C4 P1 C7 -39.6(7) . . . . ?
C7 C7 P1 C1 -173.1(7) 7_565 . . . ?
C7 C7 P1 C4 -74.5(7) 7_565 . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1402993'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;

_audit_creation_date             2015-05-20T00:58:02-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        (CF3CF=CF)2P(O)CH2CH2P(O)(CF=CFCF3)2
_chemical_formula_moiety         'C14 H4 F20 O2 P2'
_chemical_formula_sum            'C14 H4 F20 O2 P2'
_chemical_formula_weight         646.11

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.566(6)
_cell_length_b                   5.0981(8)
_cell_length_c                   16.835(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.70(2)
_cell_angle_gamma                90
_cell_volume                     2048.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    356
_cell_measurement_theta_min      3.42
_cell_measurement_theta_max      17.55
_cell_measurement_wavelength     0.7107

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_special_details           
;
 A high value of Rint and low number of observed reflections is a consequence
of the small size of the crystal for the diffractometer used, and pressure
on machine time prevented a much longer data collection time.
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28a (release 18-03-2013 CrysAlis171 .NET)
        (compiled Mar 18 2013,11:47:30)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.98

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.34
_diffrn_orient_matrix_ub_11      -0.00585
_diffrn_orient_matrix_ub_12      0.01102
_diffrn_orient_matrix_ub_13      0.039458
_diffrn_orient_matrix_ub_21      -0.013714
_diffrn_orient_matrix_ub_22      0.058407
_diffrn_orient_matrix_ub_23      -0.017889
_diffrn_orient_matrix_ub_31      -0.069551
_diffrn_orient_matrix_ub_32      0.000244
_diffrn_orient_matrix_ub_33      -0.001944
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
'Agilent Technologies Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.2594
_diffrn_reflns_number            6352
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.337
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             2018
_reflns_number_gt                625
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_reflns_reduction_process 
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_cell_refinement       
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_data_reduction        
'CrysalisPro  Version 1.171.36.28a (Agilent Technologies, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Platon (Spek 2105)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2018
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.2709
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1343
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.118

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7320(4) 0.1928(17) 0.5264(6) 0.033(3) Uani 1 d . .
H1A H 0.7524 0.2037 0.5845 0.04 Uiso 1 calc . .
H1B H 0.7248 0.0054 0.5125 0.04 Uiso 1 calc . .
C2 C 0.6263(4) 0.2435(17) 0.4129(6) 0.030(3) Uani 1 d . .
C3 C 0.5778(5) 0.3186(18) 0.3690(6) 0.032(3) Uani 1 d . .
C4 C 0.5357(5) 0.507(2) 0.3921(7) 0.046(3) Uani 1 d . .
C5 C 0.6284(5) 0.2285(18) 0.5853(6) 0.034(3) Uani 1 d . .
C6 C 0.6331(4) 0.2973(19) 0.6600(7) 0.034(3) Uani 1 d . .
C7 C 0.6754(5) 0.478(2) 0.7117(7) 0.039(3) Uani 1 d . .
F1 F 0.6546(2) 0.0625(10) 0.3786(3) 0.0437(17) Uani 1 d . .
F2 F 0.5586(2) 0.2280(11) 0.2930(4) 0.0504(18) Uani 1 d . .
F3 F 0.5306(3) 0.7169(12) 0.3459(4) 0.067(2) Uani 1 d . .
F4 F 0.5526(3) 0.5707(10) 0.4698(4) 0.0463(18) Uani 1 d . .
F5 F 0.4858(3) 0.3893(11) 0.3802(4) 0.0523(18) Uani 1 d . .
F6 F 0.5875(3) 0.0584(10) 0.5512(3) 0.0419(17) Uani 1 d . .
F7 F 0.5975(3) 0.2036(10) 0.7034(3) 0.0455(18) Uani 1 d . .
F8 F 0.6562(3) 0.7260(11) 0.7107(4) 0.057(2) Uani 1 d . .
F9 F 0.6877(3) 0.4082(11) 0.7890(4) 0.056(2) Uani 1 d . .
F10 F 0.7228(3) 0.4890(10) 0.6879(4) 0.0463(17) Uani 1 d . .
O1 O 0.6711(3) 0.6508(11) 0.5189(4) 0.0386(19) Uani 1 d . .
P1 P 0.66677(13) 0.3618(5) 0.51257(18) 0.0358(8) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C1 1.510(17) 7_656 ?
C1 P1 1.786(10) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.303(13) . ?
C2 F1 1.363(10) . ?
C2 P1 1.838(11) . ?
C3 F2 1.337(10) . ?
C3 C4 1.527(15) . ?
C4 F3 1.313(11) . ?
C4 F4 1.316(12) . ?
C4 F5 1.335(13) . ?
C5 C6 1.285(12) . ?
C5 F6 1.349(10) . ?
C5 P1 1.842(10) . ?
C6 F7 1.353(11) . ?
C6 C7 1.501(14) . ?
C7 F9 1.313(11) . ?
C7 F10 1.318(12) . ?
C7 F8 1.350(11) . ?
O1 P1 1.479(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 C1 P1 111.7(8) 7_656 . ?
C1 C1 H1A 109.3 7_656 . ?
P1 C1 H1A 109.3 . . ?
C1 C1 H1B 109.3 7_656 . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 F1 116.7(10) . . ?
C3 C2 P1 130.2(9) . . ?
F1 C2 P1 112.9(7) . . ?
C2 C3 F2 120.6(10) . . ?
C2 C3 C4 128.6(10) . . ?
F2 C3 C4 110.8(9) . . ?
F3 C4 F4 110.5(10) . . ?
F3 C4 F5 108.7(10) . . ?
F4 C4 F5 108.9(10) . . ?
F3 C4 C3 109.7(9) . . ?
F4 C4 C3 109.6(10) . . ?
F5 C4 C3 109.4(9) . . ?
C6 C5 F6 118.4(9) . . ?
C6 C5 P1 127.5(9) . . ?
F6 C5 P1 113.7(7) . . ?
C5 C6 F7 120.9(10) . . ?
C5 C6 C7 128.6(11) . . ?
F7 C6 C7 110.5(9) . . ?
F9 C7 F10 107.5(10) . . ?
F9 C7 F8 105.2(8) . . ?
F10 C7 F8 106.6(10) . . ?
F9 C7 C6 112.0(10) . . ?
F10 C7 C6 113.0(9) . . ?
F8 C7 C6 112.0(9) . . ?
O1 P1 C1 115.1(4) . . ?
O1 P1 C2 114.0(4) . . ?
C1 P1 C2 103.6(5) . . ?
O1 P1 C5 111.0(4) . . ?
C1 P1 C5 108.7(4) . . ?
C2 P1 C5 103.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C2 C3 F2 -2.7(14) . . . . ?
P1 C2 C3 F2 171.8(7) . . . . ?
F1 C2 C3 C4 176.9(9) . . . . ?
P1 C2 C3 C4 -8.6(17) . . . . ?
C2 C3 C4 F3 115.1(12) . . . . ?
F2 C3 C4 F3 -65.3(12) . . . . ?
C2 C3 C4 F4 -6.5(16) . . . . ?
F2 C3 C4 F4 173.2(8) . . . . ?
C2 C3 C4 F5 -125.8(12) . . . . ?
F2 C3 C4 F5 53.9(11) . . . . ?
F6 C5 C6 F7 -0.7(15) . . . . ?
P1 C5 C6 F7 172.1(7) . . . . ?
F6 C5 C6 C7 178.7(9) . . . . ?
P1 C5 C6 C7 -8.5(17) . . . . ?
C5 C6 C7 F9 -147.3(11) . . . . ?
F7 C6 C7 F9 32.1(12) . . . . ?
C5 C6 C7 F10 -25.8(16) . . . . ?
F7 C6 C7 F10 153.7(8) . . . . ?
C5 C6 C7 F8 94.7(13) . . . . ?
F7 C6 C7 F8 -85.8(11) . . . . ?
C1 C1 P1 O1 -50.0(11) 7_656 . . . ?
C1 C1 P1 C2 75.1(10) 7_656 . . . ?
C1 C1 P1 C5 -175.2(9) 7_656 . . . ?
C3 C2 P1 O1 -47.3(12) . . . . ?
F1 C2 P1 O1 127.4(6) . . . . ?
C3 C2 P1 C1 -173.1(10) . . . . ?
F1 C2 P1 C1 1.6(7) . . . . ?
C3 C2 P1 C5 73.5(11) . . . . ?
F1 C2 P1 C5 -111.8(7) . . . . ?
C6 C5 P1 O1 -42.2(11) . . . . ?
F6 C5 P1 O1 131.0(7) . . . . ?
C6 C5 P1 C1 85.4(11) . . . . ?
F6 C5 P1 C1 -101.5(8) . . . . ?
C6 C5 P1 C2 -164.9(10) . . . . ?
F6 C5 P1 C2 8.2(8) . . . . ?


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s3568o
_database_code_depnum_ccdc_archive 'CCDC 1402994'
_audit_update_record             
;
2015-07-08 deposited with the CCDC.
2015-07-16 downloaded from the CCDC.
;
#------------------  SECTION 2. COMPOUND(S) DETAILS -------------------------# 

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 trans-[PdCl2{iPr2P(CF=CFCF3)}2]
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Cl2 F10 P2 Pd'
_chemical_formula_sum            'C18 H28 Cl2 F10 P2 Pd'
_chemical_formula_weight         673.64

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'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.147(4)
_cell_length_b                   8.856(4)
_cell_length_c                   9.608(4)
_cell_angle_alpha                77.301(9)
_cell_angle_beta                 77.160(7)
_cell_angle_gamma                75.285(8)
_cell_volume                     643.8(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    453
_cell_measurement_theta_min      2.4135
_cell_measurement_theta_max      20.661

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             336
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3652
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_sigmaI/netI    0.1886
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         26.36
_reflns_number_total             2548
_reflns_number_gt                1700
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Platon (Spek 2105)'

_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)+(0.0244P)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         2548
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1443
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.0000 0.0000 1.0000 0.0128(3) Uani 1 2 d S . .
Cl1 Cl 0.2244(3) -0.0335(3) 1.1222(2) 0.0254(5) Uani 1 1 d . . .
P1 P 0.1730(3) 0.0987(3) 0.7900(2) 0.0174(5) Uani 1 1 d . . .
F1 F 0.1099(6) 0.2064(6) 0.5189(5) 0.0292(12) Uani 1 1 d . . .
F2 F -0.1506(6) 0.4392(6) 0.5511(5) 0.0282(12) Uani 1 1 d . . .
F3 F -0.1468(6) 0.5865(6) 0.7728(6) 0.0323(13) Uani 1 1 d . . .
F4 F -0.3393(6) 0.4476(6) 0.8172(6) 0.0353(13) Uani 1 1 d . . .
F5 F -0.1153(6) 0.3608(6) 0.9183(5) 0.0275(12) Uani 1 1 d . . .
C1 C 0.2896(10) -0.0626(10) 0.6867(9) 0.0195(18) Uani 1 1 d . . .
H1 H 0.3426 -0.0143 0.5881 0.023 Uiso 1 1 calc R . .
C2 C 0.1617(11) -0.1590(11) 0.6695(10) 0.033(2) Uani 1 1 d . . .
H2A H 0.2200 -0.2314 0.6010 0.050 Uiso 1 1 calc R . .
H2B H 0.0622 -0.0860 0.6327 0.050 Uiso 1 1 calc R . .
H2C H 0.1226 -0.2203 0.7638 0.050 Uiso 1 1 calc R . .
C3 C 0.4314(11) -0.1695(11) 0.7626(10) 0.032(2) Uani 1 1 d . . .
H3A H 0.3813 -0.2162 0.8601 0.048 Uiso 1 1 calc R . .
H3B H 0.5122 -0.1075 0.7698 0.048 Uiso 1 1 calc R . .
H3C H 0.4928 -0.2540 0.7072 0.048 Uiso 1 1 calc R . .
C4 C 0.3390(11) 0.2024(10) 0.8004(9) 0.0214(19) Uani 1 1 d . . .
H4 H 0.4206 0.1236 0.8586 0.026 Uiso 1 1 calc R . .
C5 C 0.4473(11) 0.2487(11) 0.6500(9) 0.026(2) Uani 1 1 d . . .
H5A H 0.3716 0.3199 0.5857 0.040 Uiso 1 1 calc R . .
H5B H 0.5049 0.1530 0.6086 0.040 Uiso 1 1 calc R . .
H5C H 0.5340 0.3025 0.6604 0.040 Uiso 1 1 calc R . .
C6 C 0.2670(11) 0.3405(10) 0.8823(9) 0.028(2) Uani 1 1 d . . .
H6A H 0.3623 0.3752 0.9038 0.042 Uiso 1 1 calc R . .
H6B H 0.1926 0.3067 0.9731 0.042 Uiso 1 1 calc R . .
H6C H 0.1998 0.4284 0.8228 0.042 Uiso 1 1 calc R . .
C7 C 0.0525(10) 0.2367(10) 0.6536(9) 0.0203(19) Uani 1 1 d . . .
C8 C -0.0775(11) 0.3591(10) 0.6675(9) 0.023(2) Uani 1 1 d . . .
C9 C -0.1719(11) 0.4376(11) 0.7959(9) 0.024(2) Uani 1 1 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
Pd1 Cl1 2.310(2) . ?
Pd1 Cl1 2.310(2) 2_557 ?
Pd1 P1 2.325(2) . ?
Pd1 P1 2.325(2) 2_557 ?
P1 C4 1.847(8) . ?
P1 C7 1.854(9) . ?
P1 C1 1.856(8) . ?
F1 C7 1.336(9) . ?
F2 C8 1.357(9) . ?
F3 C9 1.348(10) . ?
F4 C9 1.316(9) . ?
F5 C9 1.337(9) . ?
C1 C3 1.509(11) . ?
C1 C2 1.560(11) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C6 1.521(11) . ?
C4 C5 1.546(10) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.316(12) . ?
C8 C9 1.510(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl1 180.00(5) . 2_557 ?
Cl1 Pd1 P1 88.35(8) . . ?
Cl1 Pd1 P1 91.65(8) 2_557 . ?
Cl1 Pd1 P1 91.65(8) . 2_557 ?
Cl1 Pd1 P1 88.35(8) 2_557 2_557 ?
P1 Pd1 P1 180.00(9) . 2_557 ?
C4 P1 C7 103.5(4) . . ?
C4 P1 C1 105.3(4) . . ?
C7 P1 C1 100.7(4) . . ?
C4 P1 Pd1 120.4(3) . . ?
C7 P1 Pd1 114.5(3) . . ?
C1 P1 Pd1 110.3(3) . . ?
C3 C1 C2 110.7(7) . . ?
C3 C1 P1 109.9(6) . . ?
C2 C1 P1 110.2(6) . . ?
C3 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
P1 C1 H1 108.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 112.9(7) . . ?
C6 C4 P1 113.1(6) . . ?
C5 C4 P1 112.1(5) . . ?
C6 C4 H4 106.0 . . ?
C5 C4 H4 106.0 . . ?
P1 C4 H4 106.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 F1 115.5(8) . . ?
C8 C7 P1 130.8(7) . . ?
F1 C7 P1 113.7(6) . . ?
C7 C8 F2 120.1(8) . . ?
C7 C8 C9 132.2(8) . . ?
F2 C8 C9 107.7(7) . . ?
F4 C9 F5 108.1(7) . . ?
F4 C9 F3 107.3(7) . . ?
F5 C9 F3 107.5(6) . . ?
F4 C9 C8 112.2(7) . . ?
F5 C9 C8 112.1(7) . . ?
F3 C9 C8 109.5(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Pd1 P1 C4 -29.5(3) . . . . ?
Cl1 Pd1 P1 C4 150.5(3) 2_557 . . . ?
Cl1 Pd1 P1 C7 -153.8(3) . . . . ?
Cl1 Pd1 P1 C7 26.2(3) 2_557 . . . ?
Cl1 Pd1 P1 C1 93.5(3) . . . . ?
Cl1 Pd1 P1 C1 -86.5(3) 2_557 . . . ?
C4 P1 C1 C3 58.2(6) . . . . ?
C7 P1 C1 C3 165.6(6) . . . . ?
Pd1 P1 C1 C3 -73.1(6) . . . . ?
C4 P1 C1 C2 -179.6(6) . . . . ?
C7 P1 C1 C2 -72.2(6) . . . . ?
Pd1 P1 C1 C2 49.1(6) . . . . ?
C7 P1 C4 C6 74.7(7) . . . . ?
C1 P1 C4 C6 180.0(6) . . . . ?
Pd1 P1 C4 C6 -54.7(7) . . . . ?
C7 P1 C4 C5 -54.4(7) . . . . ?
C1 P1 C4 C5 51.0(7) . . . . ?
Pd1 P1 C4 C5 176.3(5) . . . . ?
C4 P1 C7 C8 -85.5(8) . . . . ?
C1 P1 C7 C8 165.8(8) . . . . ?
Pd1 P1 C7 C8 47.4(9) . . . . ?
C4 P1 C7 F1 93.6(6) . . . . ?
C1 P1 C7 F1 -15.1(6) . . . . ?
Pd1 P1 C7 F1 -133.5(5) . . . . ?
F1 C7 C8 F2 3.9(11) . . . . ?
P1 C7 C8 F2 -177.0(5) . . . . ?
F1 C7 C8 C9 -176.0(7) . . . . ?
P1 C7 C8 C9 3.1(14) . . . . ?
C7 C8 C9 F4 -125.6(10) . . . . ?
F2 C8 C9 F4 54.5(9) . . . . ?
C7 C8 C9 F5 -3.8(13) . . . . ?
F2 C8 C9 F5 176.3(6) . . . . ?
C7 C8 C9 F3 115.4(10) . . . . ?
F2 C8 C9 F3 -64.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.868
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.174
