#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/05/4110536.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4110536
loop_
_publ_author_name
'Vladimir V. Grushin'
'William J. Marshall'
_publ_section_title
;
 Unexpected H2O-Induced Ar-X Activation with Trifluoromethylpalladium(II)
 Aryls
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4632
_journal_page_last               4641
_journal_paper_doi               10.1021/ja0602389
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C30 H29 Cl1.5 F3 P2 Pd'
_chemical_formula_weight         668.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.897(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.215(2)
_cell_length_b                   26.278(7)
_cell_length_c                   12.097(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2866.4(12)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26290
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       ireg.blok
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+1.8171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5821
_reflns_number_total             7102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0602389si20060112_095501_2.cif
_cod_data_source_block           04301
_cod_original_cell_volume        2866.3(13)
_cod_original_formula_sum        'C30 H29 Cl1.50 F3 P2 Pd'
_cod_database_code               4110536
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'
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
Pd1 Pd 0.11343(2) 0.151482(7) 0.317822(16) 0.02357(7) Uani 1 1 d .
Cl1 Cl -0.06977(8) 0.16420(3) 0.15323(6) 0.03473(16) Uani 1 1 d .
P1 P 0.10068(7) 0.23470(2) 0.38526(5) 0.02331(14) Uani 1 1 d .
P2 P 0.30188(8) 0.14118(3) 0.46672(6) 0.02646(15) Uani 1 1 d .
F1 F 0.2219(2) 0.04486(7) 0.33286(19) 0.0603(6) Uani 1 1 d .
F2 F 0.1984(3) 0.07881(8) 0.1688(2) 0.0809(8) Uani 1 1 d .
F3 F 0.0098(2) 0.05349(7) 0.22973(19) 0.0585(6) Uani 1 1 d .
C1 C 0.2166(3) 0.23506(10) 0.5275(2) 0.0286(6) Uani 1 1 d .
H1A H 0.2428 0.2697 0.5510 0.034 Uiso 1 1 calc R
H1B H 0.1629 0.2201 0.5806 0.034 Uiso 1 1 calc R
C2 C 0.3567(3) 0.20416(10) 0.5256(2) 0.0324(6) Uani 1 1 d .
H2A H 0.4154 0.2008 0.6016 0.039 Uiso 1 1 calc R
H2B H 0.4164 0.2214 0.4797 0.039 Uiso 1 1 calc R
C3 C 0.1399(3) 0.07739(11) 0.2638(2) 0.0316(6) Uani 1 1 d .
C4 C 0.1889(3) 0.27957(10) 0.3046(2) 0.0270(5) Uani 1 1 d .
C5 C 0.2136(3) 0.26504(11) 0.1993(2) 0.0323(6) Uani 1 1 d .
H5A H 0.1894 0.2323 0.1726 0.039 Uiso 1 1 calc R
C6 C 0.2744(3) 0.29933(12) 0.1343(3) 0.0382(7) Uani 1 1 d .
H6A H 0.2893 0.2896 0.0636 0.046 Uiso 1 1 calc R
C7 C 0.3127(4) 0.34769(12) 0.1738(3) 0.0424(7) Uani 1 1 d .
H7A H 0.3542 0.3704 0.1302 0.051 Uiso 1 1 calc R
C8 C 0.2892(4) 0.36239(12) 0.2787(3) 0.0474(8) Uani 1 1 d .
H8A H 0.3144 0.3951 0.3053 0.057 Uiso 1 1 calc R
C9 C 0.2283(4) 0.32847(11) 0.3439(3) 0.0379(7) Uani 1 1 d .
H9A H 0.2135 0.3384 0.4146 0.046 Uiso 1 1 calc R
C10 C -0.0693(3) 0.26656(10) 0.4027(2) 0.0273(5) Uani 1 1 d .
C11 C -0.2030(3) 0.25472(11) 0.3311(2) 0.0338(6) Uani 1 1 d .
H11A H -0.2062 0.2305 0.2746 0.041 Uiso 1 1 calc R
C12 C -0.3331(4) 0.27938(13) 0.3444(3) 0.0446(8) Uani 1 1 d .
H12A H -0.4227 0.2716 0.2963 0.054 Uiso 1 1 calc R
C13 C -0.3291(4) 0.31505(13) 0.4283(3) 0.0484(8) Uani 1 1 d .
H13A H -0.4160 0.3310 0.4372 0.058 Uiso 1 1 calc R
C14 C -0.1968(4) 0.32706(13) 0.4989(3) 0.0475(8) Uani 1 1 d .
H14A H -0.1943 0.3513 0.5551 0.057 Uiso 1 1 calc R
C15 C -0.0665(4) 0.30313(11) 0.4866(3) 0.0388(7) Uani 1 1 d .
H15A H 0.0227 0.3115 0.5346 0.047 Uiso 1 1 calc R
C16 C 0.4709(3) 0.11436(11) 0.4366(3) 0.0334(6) Uani 1 1 d .
C17 C 0.5351(4) 0.13923(13) 0.3576(3) 0.0518(9) Uani 1 1 d .
H17A H 0.4926 0.1688 0.3233 0.062 Uiso 1 1 calc R
C18 C 0.6631(5) 0.11975(16) 0.3300(4) 0.0652(11) Uani 1 1 d .
H18A H 0.7071 0.1367 0.2780 0.078 Uiso 1 1 calc R
C19 C 0.7251(4) 0.07563(15) 0.3789(4) 0.0580(10) Uani 1 1 d .
H19A H 0.8093 0.0624 0.3584 0.070 Uiso 1 1 calc R
C20 C 0.6637(4) 0.05116(14) 0.4573(3) 0.0531(9) Uani 1 1 d .
H20A H 0.7069 0.0214 0.4907 0.064 Uiso 1 1 calc R
C21 C 0.5370(3) 0.07036(12) 0.4876(3) 0.0409(7) Uani 1 1 d .
H21A H 0.4963 0.0538 0.5420 0.049 Uiso 1 1 calc R
C22 C 0.2549(3) 0.10560(10) 0.5826(2) 0.0292(6) Uani 1 1 d .
C23 C 0.3487(4) 0.10597(12) 0.6889(2) 0.0408(7) Uani 1 1 d .
H23A H 0.4371 0.1242 0.7007 0.049 Uiso 1 1 calc R
C24 C 0.3098(5) 0.07905(13) 0.7773(3) 0.0514(9) Uani 1 1 d .
H24A H 0.3723 0.0792 0.8483 0.062 Uiso 1 1 calc R
C25 C 0.1788(5) 0.05207(13) 0.7600(3) 0.0525(9) Uani 1 1 d .
H25A H 0.1534 0.0341 0.8195 0.063 Uiso 1 1 calc R
C26 C 0.0851(4) 0.05152(12) 0.6553(3) 0.0443(8) Uani 1 1 d .
H26A H -0.0030 0.0331 0.6443 0.053 Uiso 1 1 calc R
C27 C 0.1224(3) 0.07846(11) 0.5661(3) 0.0348(6) Uani 1 1 d .
H27A H 0.0589 0.0783 0.4956 0.042 Uiso 1 1 calc R
C33 C 0.5590(6) -0.01888(18) -0.0721(4) 0.0733(13) Uani 1 1 d .
C34 C 0.5518(10) 0.0197(3) 0.0233(6) 0.055(2) Uani 0.50 1 d P
C36 C 0.560(2) 0.0528(4) 0.0835(9) 0.114(7) Uani 0.50 1 d P
C37 C 0.6759(11) 0.0147(3) -0.0609(9) 0.080(3) Uani 0.50 1 d P
Cl31 Cl 0.6938(3) 0.06422(12) 0.0490(3) 0.0668(6) Uani 0.50 1 d P
C32 C 0.672(2) 0.0469(4) 0.0163(15) 0.122(9) Uani 0.50 1 d P
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'
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
C3 Pd1 P2 91.01(8) . .
C3 Pd1 P1 176.06(8) . .
P2 Pd1 P1 85.37(3) . .
C3 Pd1 Cl1 88.71(8) . .
P2 Pd1 Cl1 175.36(3) . .
P1 Pd1 Cl1 94.77(3) . .
C4 P1 C10 104.65(12) . .
C4 P1 C1 105.17(12) . .
C10 P1 C1 103.74(12) . .
C4 P1 Pd1 110.89(9) . .
C10 P1 Pd1 124.97(9) . .
C1 P1 Pd1 105.70(9) . .
C22 P2 C16 107.88(13) . .
C22 P2 C2 104.85(13) . .
C16 P2 C2 104.46(13) . .
C22 P2 Pd1 114.50(9) . .
C16 P2 Pd1 116.11(10) . .
C2 P2 Pd1 107.99(9) . .
C2 C1 P1 108.32(18) . .
C1 C2 P2 108.62(18) . .
F1 C3 F3 104.5(2) . .
F1 C3 F2 106.0(2) . .
F3 C3 F2 103.7(2) . .
F1 C3 Pd1 119.75(18) . .
F3 C3 Pd1 112.28(19) . .
F2 C3 Pd1 109.26(19) . .
C9 C4 C5 119.0(3) . .
C9 C4 P1 121.8(2) . .
C5 C4 P1 119.1(2) . .
C6 C5 C4 120.1(3) . .
C7 C6 C5 120.4(3) . .
C6 C7 C8 119.8(3) . .
C7 C8 C9 120.1(3) . .
C8 C9 C4 120.5(3) . .
C11 C10 C15 119.3(3) . .
C11 C10 P1 119.9(2) . .
C15 C10 P1 120.8(2) . .
C10 C11 C12 119.7(3) . .
C13 C12 C11 120.4(3) . .
C14 C13 C12 120.0(3) . .
C13 C14 C15 120.4(3) . .
C14 C15 C10 120.2(3) . .
C17 C16 C21 119.2(3) . .
C17 C16 P2 117.5(2) . .
C21 C16 P2 123.4(2) . .
C16 C17 C18 119.8(3) . .
C19 C18 C17 120.4(4) . .
C20 C19 C18 120.3(3) . .
C19 C20 C21 120.3(3) . .
C20 C21 C16 120.0(3) . .
C27 C22 C23 119.6(3) . .
C27 C22 P2 119.7(2) . .
C23 C22 P2 120.6(2) . .
C24 C23 C22 119.8(3) . .
C25 C24 C23 120.1(3) . .
C24 C25 C26 120.6(3) . .
C25 C26 C27 119.9(3) . .
C26 C27 C22 119.9(3) . .
C34 C33 C37 130.3(7) 3_655 .
C34 C33 C36 49.6(7) 3_655 3_655
C37 C33 C36 179.8(7) . 3_655
C34 C33 C34 60.4(7) 3_655 .
C37 C33 C34 70.1(6) . .
C36 C33 C34 109.8(9) 3_655 .
C36 C34 C33 70.4(12) . 3_655
C36 C34 C32 71.5(12) . .
C33 C34 C32 141.9(10) 3_655 .
C36 C34 C34 139.0(18) . 3_655
C33 C34 C34 69.0(8) 3_655 3_655
C32 C34 C34 148.4(14) . 3_655
C36 C34 C33 168.6(14) . .
C33 C34 C33 119.6(7) 3_655 .
C32 C34 C33 98.1(11) . .
C34 C34 C33 50.6(5) 3_655 .
C36 C34 C37 119.3(14) . .
C33 C34 C37 169.0(7) 3_655 .
C32 C34 C37 47.9(9) . .
C34 C34 C37 100.7(9) 3_655 .
C33 C34 C37 50.2(5) . .
C36 C34 Cl31 54.4(12) . .
C33 C34 Cl31 124.9(6) 3_655 .
C32 C34 Cl31 17.3(8) . .
C34 C34 Cl31 165.6(11) 3_655 .
C33 C34 Cl31 115.4(7) . .
C37 C34 Cl31 65.2(5) . .
C34 C36 C33 59.9(9) . 3_655
C34 C36 Cl31 85.2(13) . .
C33 C36 Cl31 145.1(9) 3_655 .
C34 C36 C32 60.8(10) . .
C33 C36 C32 120.7(9) 3_655 .
Cl31 C36 C32 24.6(5) . .
C32 C37 C33 110.9(13) . .
C32 C37 C34 51.3(10) . .
C33 C37 C34 59.7(6) . .
C32 C37 Cl31 7.5(10) . .
C33 C37 Cl31 118.4(8) . .
C34 C37 Cl31 58.7(5) . .
C32 Cl31 C36 81(2) . .
C32 Cl31 C34 41(2) . .
C36 Cl31 C34 40.4(5) . .
C32 Cl31 C37 16(2) . .
C36 Cl31 C37 96.3(6) . .
C34 Cl31 C37 56.1(5) . .
Cl31 C32 C37 157(3) . .
Cl31 C32 C34 122(3) . .
C37 C32 C34 80.8(8) . .
Cl31 C32 C36 75(2) . .
C37 C32 C36 128.4(14) . .
C34 C32 C36 47.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C3 2.084(3) .
Pd1 P2 2.2458(8) .
Pd1 P1 2.3455(9) .
Pd1 Cl1 2.3537(8) .
P1 C4 1.825(3) .
P1 C10 1.826(3) .
P1 C1 1.829(3) .
P2 C22 1.811(3) .
P2 C16 1.814(3) .
P2 C2 1.831(3) .
F1 C3 1.319(3) .
F2 C3 1.367(3) .
F3 C3 1.341(3) .
C1 C2 1.530(4) .
C4 C9 1.392(4) .
C4 C5 1.392(4) .
C5 C6 1.388(4) .
C6 C7 1.378(4) .
C7 C8 1.386(5) .
C8 C9 1.384(4) .
C10 C11 1.387(4) .
C10 C15 1.395(4) .
C11 C12 1.401(4) .
C12 C13 1.377(5) .
C13 C14 1.373(5) .
C14 C15 1.390(4) .
C16 C17 1.387(5) .
C16 C21 1.390(4) .
C17 C18 1.389(5) .
C18 C19 1.371(6) .
C19 C20 1.362(6) .
C20 C21 1.390(4) .
C22 C27 1.393(4) .
C22 C23 1.394(4) .
C23 C24 1.389(5) .
C24 C25 1.378(5) .
C25 C26 1.378(5) .
C26 C27 1.391(4) .
C33 C34 1.281(10) 3_655
C33 C37 1.377(11) .
C33 C36 1.395(19) 3_655
C33 C34 1.547(10) .
C34 C36 1.128(12) .
C34 C33 1.281(10) 3_655
C34 C32 1.33(2) .
C34 C34 1.441(17) 3_655
C34 C37 1.685(15) .
C34 Cl31 1.735(9) .
C36 C33 1.395(19) 3_655
C36 Cl31 1.42(2) .
C36 C32 1.45(3) .
C37 C32 1.266(18) .
C37 Cl31 1.843(11) .
Cl31 C32 0.611(10) .
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_4
C3 Pd1 P1 C4 77.9(12) . .
P2 Pd1 P1 C4 101.11(9) . .
Cl1 Pd1 P1 C4 -74.24(9) . .
C3 Pd1 P1 C10 -155.4(12) . .
P2 Pd1 P1 C10 -132.21(10) . .
Cl1 Pd1 P1 C10 52.44(10) . .
C3 Pd1 P1 C1 -35.6(12) . .
P2 Pd1 P1 C1 -12.37(10) . .
Cl1 Pd1 P1 C1 172.28(10) . .
C3 Pd1 P2 C22 -78.26(13) . .
P1 Pd1 P2 C22 103.29(10) . .
Cl1 Pd1 P2 C22 -164.8(3) . .
C3 Pd1 P2 C16 48.53(13) . .
P1 Pd1 P2 C16 -129.92(11) . .
Cl1 Pd1 P2 C16 -38.0(3) . .
C3 Pd1 P2 C2 165.37(13) . .
P1 Pd1 P2 C2 -13.07(10) . .
Cl1 Pd1 P2 C2 78.9(3) . .
C4 P1 C1 C2 -76.2(2) . .
C10 P1 C1 C2 174.13(18) . .
Pd1 P1 C1 C2 41.16(19) . .
P1 C1 C2 P2 -53.8(2) . .
C22 P2 C2 C1 -80.2(2) . .
C16 P2 C2 C1 166.50(19) . .
Pd1 P2 C2 C1 42.3(2) . .
P2 Pd1 C3 F1 14.0(2) . .
P1 Pd1 C3 F1 37.2(13) . .
Cl1 Pd1 C3 F1 -170.6(2) . .
P2 Pd1 C3 F3 137.1(2) . .
P1 Pd1 C3 F3 160.3(10) . .
Cl1 Pd1 C3 F3 -47.5(2) . .
P2 Pd1 C3 F2 -108.4(2) . .
P1 Pd1 C3 F2 -85.3(12) . .
Cl1 Pd1 C3 F2 66.9(2) . .
C10 P1 C4 C9 58.7(3) . .
C1 P1 C4 C9 -50.2(3) . .
Pd1 P1 C4 C9 -164.0(2) . .
C10 P1 C4 C5 -119.3(2) . .
C1 P1 C4 C5 131.7(2) . .
Pd1 P1 C4 C5 17.9(2) . .
C9 C4 C5 C6 -1.1(4) . .
P1 C4 C5 C6 177.1(2) . .
C4 C5 C6 C7 0.9(4) . .
C5 C6 C7 C8 -0.6(5) . .
C6 C7 C8 C9 0.4(5) . .
C7 C8 C9 C4 -0.6(5) . .
C5 C4 C9 C8 0.9(5) . .
P1 C4 C9 C8 -177.2(3) . .
C4 P1 C10 C11 98.3(2) . .
C1 P1 C10 C11 -151.6(2) . .
Pd1 P1 C10 C11 -30.9(3) . .
C4 P1 C10 C15 -81.1(2) . .
C1 P1 C10 C15 28.9(3) . .
Pd1 P1 C10 C15 149.7(2) . .
C15 C10 C11 C12 -0.3(4) . .
P1 C10 C11 C12 -179.7(2) . .
C10 C11 C12 C13 -0.3(5) . .
C11 C12 C13 C14 0.7(5) . .
C12 C13 C14 C15 -0.4(5) . .
C13 C14 C15 C10 -0.2(5) . .
C11 C10 C15 C14 0.6(4) . .
P1 C10 C15 C14 180.0(2) . .
C22 P2 C16 C17 -173.8(3) . .
C2 P2 C16 C17 -62.6(3) . .
Pd1 P2 C16 C17 56.2(3) . .
C22 P2 C16 C21 7.0(3) . .
C2 P2 C16 C21 118.1(3) . .
Pd1 P2 C16 C21 -123.1(2) . .
C21 C16 C17 C18 0.5(5) . .
P2 C16 C17 C18 -178.8(3) . .
C16 C17 C18 C19 1.1(6) . .
C17 C18 C19 C20 -1.7(6) . .
C18 C19 C20 C21 0.7(6) . .
C19 C20 C21 C16 0.9(5) . .
C17 C16 C21 C20 -1.5(5) . .
P2 C16 C21 C20 177.8(2) . .
C16 P2 C22 C27 -117.7(2) . .
C2 P2 C22 C27 131.4(2) . .
Pd1 P2 C22 C27 13.2(3) . .
C16 P2 C22 C23 63.7(3) . .
C2 P2 C22 C23 -47.3(3) . .
Pd1 P2 C22 C23 -165.4(2) . .
C27 C22 C23 C24 0.4(4) . .
P2 C22 C23 C24 179.0(2) . .
C22 C23 C24 C25 0.0(5) . .
C23 C24 C25 C26 -0.1(5) . .
C24 C25 C26 C27 -0.2(5) . .
C25 C26 C27 C22 0.5(5) . .
C23 C22 C27 C26 -0.6(4) . .
P2 C22 C27 C26 -179.3(2) . .
C34 C33 C34 C36 -151(5) 3_655 .
C37 C33 C34 C36 24(5) . .
C36 C33 C34 C36 -155(5) 3_655 .
C34 C33 C34 C33 0.000(1) 3_655 3_655
C37 C33 C34 C33 175.1(7) . 3_655
C36 C33 C34 C33 -4.8(7) 3_655 3_655
C34 C33 C34 C32 -174.7(10) 3_655 .
C37 C33 C34 C32 0.4(8) . .
C36 C33 C34 C32 -179.4(9) 3_655 .
C37 C33 C34 C34 175.1(7) . 3_655
C36 C33 C34 C34 -4.8(7) 3_655 3_655
C34 C33 C34 C37 -175.1(7) 3_655 .
C36 C33 C34 C37 -179.8(7) 3_655 .
C34 C33 C34 Cl31 -175.9(8) 3_655 .
C37 C33 C34 Cl31 -0.8(5) . .
C36 C33 C34 Cl31 179.3(5) 3_655 .
C32 C34 C36 C33 178.2(9) . 3_655
C34 C34 C36 C33 8.4(12) 3_655 3_655
C33 C34 C36 C33 153(5) . 3_655
C37 C34 C36 C33 174.5(7) . 3_655
Cl31 C34 C36 C33 -178.6(6) . 3_655
C33 C34 C36 Cl31 178.6(6) 3_655 .
C32 C34 C36 Cl31 -3.1(7) . .
C34 C34 C36 Cl31 -173.0(12) 3_655 .
C33 C34 C36 Cl31 -28(5) . .
C37 C34 C36 Cl31 -6.9(8) . .
C33 C34 C36 C32 -178.2(9) 3_655 .
C34 C34 C36 C32 -169.8(15) 3_655 .
C33 C34 C36 C32 -25(5) . .
C37 C34 C36 C32 -3.8(10) . .
Cl31 C34 C36 C32 3.1(7) . .
C34 C33 C37 C32 5.2(12) 3_655 .
C36 C33 C37 C32 60(100) 3_655 .
C34 C33 C37 C32 -0.5(9) . .
C34 C33 C37 C34 5.6(8) 3_655 .
C36 C33 C37 C34 60(100) 3_655 .
C34 C33 C37 Cl31 6.4(10) 3_655 .
C36 C33 C37 Cl31 61(100) 3_655 .
C34 C33 C37 Cl31 0.8(5) . .
C36 C34 C37 C32 4.8(12) . .
C33 C34 C37 C32 156(3) 3_655 .
C34 C34 C37 C32 175.6(11) 3_655 .
C33 C34 C37 C32 179.5(10) . .
Cl31 C34 C37 C32 -1.4(9) . .
C36 C34 C37 C33 -174.6(8) . .
C33 C34 C37 C33 -23(3) 3_655 .
C32 C34 C37 C33 -179.5(10) . .
C34 C34 C37 C33 -3.9(5) 3_655 .
Cl31 C34 C37 C33 179.2(5) . .
C36 C34 C37 Cl31 6.2(7) . .
C33 C34 C37 Cl31 158(3) 3_655 .
C32 C34 C37 Cl31 1.4(9) . .
C34 C34 C37 Cl31 176.9(7) 3_655 .
C33 C34 C37 Cl31 -179.2(5) . .
C34 C36 Cl31 C32 6.6(15) . .
C33 C36 Cl31 C32 8.6(18) 3_655 .
C33 C36 Cl31 C34 2.1(9) 3_655 .
C32 C36 Cl31 C34 -6.6(15) . .
C34 C36 Cl31 C37 5.5(6) . .
C33 C36 Cl31 C37 7.6(13) 3_655 .
C32 C36 Cl31 C37 -1.0(15) . .
C36 C34 Cl31 C32 -170(2) . .
C33 C34 Cl31 C32 -172(2) 3_655 .
C34 C34 Cl31 C32 -9(4) 3_655 .
C33 C34 Cl31 C32 4(2) . .
C37 C34 Cl31 C32 3(2) . .
C33 C34 Cl31 C36 -1.6(7) 3_655 .
C32 C34 Cl31 C36 170(2) . .
C34 C34 Cl31 C36 161(3) 3_655 .
C33 C34 Cl31 C36 174.1(8) . .
C37 C34 Cl31 C36 173.4(7) . .
C36 C34 Cl31 C37 -173.4(7) . .
C33 C34 Cl31 C37 -174.9(7) 3_655 .
C32 C34 Cl31 C37 -3(2) . .
C34 C34 Cl31 C37 -12(3) 3_655 .
C33 C34 Cl31 C37 0.7(4) . .
C33 C37 Cl31 C32 -9(6) . .
C34 C37 Cl31 C32 -8(6) . .
C32 C37 Cl31 C36 4(6) . .
C33 C37 Cl31 C36 -5.1(7) . .
C34 C37 Cl31 C36 -4.3(5) . .
C32 C37 Cl31 C34 8(6) . .
C33 C37 Cl31 C34 -0.8(5) . .
C36 Cl31 C32 C37 -176(6) . .
C34 Cl31 C32 C37 -170(7) . .
C36 Cl31 C32 C34 -6.5(15) . .
C37 Cl31 C32 C34 170(7) . .
C34 Cl31 C32 C36 6.5(15) . .
C37 Cl31 C32 C36 176(6) . .
C33 C37 C32 Cl31 172(5) . .
C34 C37 C32 Cl31 171(6) . .
C33 C37 C32 C34 0.5(10) . .
Cl31 C37 C32 C34 -171(6) . .
C33 C37 C32 C36 -3.7(19) . .
C34 C37 C32 C36 -4.2(11) . .
Cl31 C37 C32 C36 -175(7) . .
C36 C34 C32 Cl31 9(2) . .
C33 C34 C32 Cl31 11(3) 3_655 .
C34 C34 C32 Cl31 175.8(17) 3_655 .
C33 C34 C32 Cl31 -176(2) . .
C37 C34 C32 Cl31 -176(3) . .
C36 C34 C32 C37 -175.6(11) . .
C33 C34 C32 C37 -172.9(10) 3_655 .
C34 C34 C32 C37 -8(2) 3_655 .
C33 C34 C32 C37 -0.4(8) . .
Cl31 C34 C32 C37 176(3) . .
C33 C34 C32 C36 2.7(14) 3_655 .
C34 C34 C32 C36 167.2(18) 3_655 .
C33 C34 C32 C36 175.1(7) . .
C37 C34 C32 C36 175.6(11) . .
Cl31 C34 C32 C36 -9(2) . .
C34 C36 C32 Cl31 -172.5(17) . .
C33 C36 C32 Cl31 -174.3(12) 3_655 .
C34 C36 C32 C37 5.6(14) . .
C33 C36 C32 C37 4(2) 3_655 .
Cl31 C36 C32 C37 178(3) . .
C33 C36 C32 C34 -1.8(9) 3_655 .
Cl31 C36 C32 C34 172.5(17) . .
