#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:19:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178645 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/56/4075687.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_4075687
loop_
_publ_author_name
'Lindsell, W. Edward'
'Palmer, Daniel D.'
'Preston, Peter N.'
'Rosair, Georgina M.'
'Jones, Ray V. H.'
'Whitton, Alan J.'
_publ_section_title
;
 Investigations of Benzyl and Aryl Palladium Complexes with Pendant
 Hydroxy Substituents and Their Transformation into Benzolactones on
 Carbonylation
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1119
_journal_paper_doi               10.1021/om049131p
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C52 H46 O2 P2 Pd2, C H2 Cl2 '
_chemical_formula_sum            'C53 H48 Cl2 O2 P2 Pd2'
_chemical_formula_weight         1062.59
_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                 112.960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0470(10)
_cell_length_b                   15.569(2)
_cell_length_c                   13.581(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      16.52
_cell_measurement_theta_min      3.26
_cell_volume                     2345.4(5)
_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      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_T_max  0.7179
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid_block
_exptl_crystal_F_000             1076.0
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0699P)²+5.1156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                3043
_reflns_number_total             4125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om049131psi20041109_111226.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075687
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.07816(4) -0.08686(3) 0.05289(3) 0.03477(17) Uani 1 1 d . . .
P1 P 0.24321(13) -0.15561(10) 0.05964(12) 0.0382(4) Uani 1 1 d . A .
C1 C 0.0357(6) -0.1769(4) 0.1410(5) 0.0515(16) Uani 1 1 d . . .
H1A H 0.0957 -0.2240 0.1617 0.062 Uiso 1 1 calc R . .
H1B H 0.0327 -0.1512 0.2065 0.062 Uiso 1 1 calc R . .
C2 C -0.0839(6) -0.2089(4) 0.0701(5) 0.0454(15) Uani 1 1 d . . .
C3 C -0.1050(8) -0.2932(4) 0.0300(6) 0.067(2) Uani 1 1 d . . .
H3 H -0.0399 -0.3327 0.0497 0.080 Uiso 1 1 calc R . .
C4 C -0.2188(10) -0.3198(6) -0.0376(7) 0.085(3) Uani 1 1 d . . .
H4 H -0.2308 -0.3769 -0.0642 0.102 Uiso 1 1 calc R . .
C5 C -0.3146(9) -0.2641(6) -0.0666(6) 0.079(2) Uani 1 1 d . . .
H5 H -0.3928 -0.2828 -0.1124 0.095 Uiso 1 1 calc R . .
C6 C -0.2973(6) -0.1824(5) -0.0298(5) 0.0606(19) Uani 1 1 d . . .
H6 H -0.3638 -0.1439 -0.0506 0.073 Uiso 1 1 calc R . .
C7 C -0.1829(5) -0.1534(4) 0.0387(5) 0.0448(14) Uani 1 1 d . . .
C8 C -0.1635(5) -0.0609(4) 0.0734(5) 0.0459(15) Uani 1 1 d . . .
H8A H -0.2407 -0.0293 0.0413 0.055 Uiso 1 1 calc R . .
H8B H -0.1362 -0.0577 0.1521 0.055 Uiso 1 1 calc R . .
O8 O -0.0773(4) -0.0220(3) 0.0422(4) 0.0498(11) Uani 1 1 d . . .
C111 C 0.3831(6) -0.1008(4) 0.1414(5) 0.0453(15) Uani 1 1 d . . .
C112 C 0.3755(19) -0.0812(16) 0.2366(17) 0.068(7) Uani 0.342(12) 1 d P A 1
H112 H 0.3058 -0.0913 0.2514 0.081 Uiso 0.342(12) 1 calc PR A 1
C113 C 0.484(2) -0.0436(19) 0.312(2) 0.089(9) Uani 0.342(12) 1 d P A 1
H113 H 0.4959 -0.0360 0.3845 0.107 Uiso 0.342(12) 1 calc PR A 1
C114 C 0.5894(9) -0.0137(8) 0.2681(9) 0.102(3) Uani 1 1 d . . .
H114 H 0.6562 0.0222 0.3061 0.122 Uiso 1 1 calc R A 1
C115 C 0.569(2) -0.044(2) 0.184(3) 0.083(9) Uani 0.342(12) 1 d P A 1
H115 H 0.6323 -0.0366 0.1589 0.099 Uiso 0.342(12) 1 calc PR A 1
C116 C 0.465(2) -0.0890(18) 0.1101(18) 0.065(7) Uani 0.342(12) 1 d P A 1
H116 H 0.4599 -0.1085 0.0422 0.078 Uiso 0.342(12) 1 calc PR A 1
C12A C 0.3820(9) -0.0130(7) 0.1741(8) 0.056(3) Uani 0.658(12) 1 d P A 2
H12A H 0.3066 0.0155 0.1532 0.067 Uiso 0.658(12) 1 calc PR A 2
C13A C 0.4837(12) 0.0314(9) 0.2334(11) 0.084(5) Uani 0.658(12) 1 d P A 2
H13A H 0.4813 0.0905 0.2497 0.101 Uiso 0.658(12) 1 calc PR A 2
C15A C 0.6044(11) -0.0918(9) 0.2322(13) 0.070(4) Uani 0.658(12) 1 d P A 2
H15A H 0.6823 -0.1150 0.2478 0.084 Uiso 0.658(12) 1 calc PR A 2
C16A C 0.5016(9) -0.1363(7) 0.1720(11) 0.057(3) Uani 0.658(12) 1 d P A 2
H16A H 0.5095 -0.1930 0.1496 0.068 Uiso 0.658(12) 1 calc PR A 2
C121 C 0.2457(5) -0.1674(4) -0.0733(5) 0.0397(13) Uani 1 1 d . . .
C122 C 0.3420(8) -0.1975(9) -0.0910(7) 0.121(5) Uani 1 1 d . A .
H122 H 0.4149 -0.2096 -0.0318 0.145 Uiso 1 1 calc R . .
C123 C 0.3359(9) -0.2111(9) -0.1946(7) 0.115(4) Uani 1 1 d . . .
H123 H 0.4056 -0.2310 -0.2042 0.138 Uiso 1 1 calc R A .
C124 C 0.2388(8) -0.1975(5) -0.2772(6) 0.068(2) Uani 1 1 d . A .
H124 H 0.2331 -0.2138 -0.3464 0.081 Uiso 1 1 calc R . .
C125 C 0.1441(8) -0.1593(7) -0.2637(7) 0.098(3) Uani 1 1 d . . .
H125 H 0.0765 -0.1401 -0.3239 0.117 Uiso 1 1 calc R A .
C126 C 0.1470(6) -0.1486(7) -0.1607(6) 0.089(3) Uani 1 1 d . A .
H126 H 0.0773 -0.1274 -0.1522 0.107 Uiso 1 1 calc R . .
C131 C 0.2674(6) -0.2661(4) 0.1092(5) 0.0500(16) Uani 1 1 d . . .
C132 C 0.2224(12) -0.3341(5) 0.0400(7) 0.107(4) Uani 1 1 d . A .
H132 H 0.1841 -0.3236 -0.0347 0.129 Uiso 1 1 calc R . .
C133 C 0.2323(17) -0.4176(6) 0.0780(11) 0.152(7) Uani 1 1 d . . .
H133 H 0.1996 -0.4636 0.0293 0.183 Uiso 1 1 calc R A .
C134 C 0.2888(13) -0.4345(7) 0.1851(11) 0.124(5) Uani 1 1 d . A .
H134 H 0.2980 -0.4920 0.2104 0.149 Uiso 1 1 calc R . .
C135 C 0.3317(8) -0.3681(7) 0.2548(9) 0.095(4) Uani 1 1 d . . .
H135 H 0.3692 -0.3795 0.3293 0.114 Uiso 1 1 calc R A .
C136 C 0.3214(6) -0.2837(5) 0.2185(6) 0.066(2) Uani 1 1 d . A .
H136 H 0.3512 -0.2380 0.2682 0.080 Uiso 1 1 calc R . .
Cl1S Cl 0.4505(5) 0.5640(3) 0.9177(5) 0.194(2) Uani 1 1 d D . .
C1S C 0.547(5) 0.484(3) 0.971(3) 0.36(4) Uiso 0.50 1 d PD . .
H1S1 H 0.6294 0.5055 0.9858 0.429 Uiso 0.50 1 calc PR . .
H1S2 H 0.5306 0.4385 0.9152 0.429 Uiso 0.50 1 calc PR . .
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'
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'
Pd Pd -0.9988 1.0072 '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'
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
C1 Pd1 O8 87.1(2) . .
C1 Pd1 O8 164.4(2) . 3
O8 Pd1 O8 77.30(16) . 3
C1 Pd1 P1 93.99(18) . .
O8 Pd1 P1 178.45(13) . .
O8 Pd1 P1 101.58(11) 3 .
C121 P1 C131 102.0(3) . .
C121 P1 C111 106.3(3) . .
C131 P1 C111 103.8(3) . .
C121 P1 Pd1 111.46(19) . .
C131 P1 Pd1 118.6(2) . .
C111 P1 Pd1 113.4(2) . .
C2 C1 Pd1 104.8(4) . .
C2 C1 H1A 110.8 . .
Pd1 C1 H1A 110.8 . .
C2 C1 H1B 110.8 . .
Pd1 C1 H1B 110.8 . .
H1A C1 H1B 108.9 . .
C7 C2 C3 117.1(6) . .
C7 C2 C1 119.4(6) . .
C3 C2 C1 123.5(7) . .
C4 C3 C2 121.3(8) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 120.4(8) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 119.8(8) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C7 121.1(8) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C2 C7 C6 120.3(6) . .
C2 C7 C8 119.1(5) . .
C6 C7 C8 120.5(6) . .
O8 C8 C7 111.2(5) . .
O8 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
O8 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 O8 Pd1 121.4(3) . .
C8 O8 Pd1 134.2(4) . 3
Pd1 O8 Pd1 102.70(16) . 3
C116 C111 C112 130.8(14) . .
C116 C111 C16A 46.8(13) . .
C112 C111 C16A 103.8(12) . .
C116 C111 C12A 94.0(14) . .
C112 C111 C12A 58.9(11) . .
C16A C111 C12A 113.9(7) . .
C116 C111 P1 122.1(11) . .
C112 C111 P1 107.1(9) . .
C16A C111 P1 125.0(6) . .
C12A C111 P1 120.9(6) . .
C111 C112 C113 112.6(19) . .
C111 C112 H112 123.7 . .
C113 C112 H112 123.7 . .
C112 C113 C114 118.2(19) . .
C112 C113 H113 120.9 . .
C114 C113 H113 120.9 . .
C115 C114 C15A 45.2(16) . .
C115 C114 C13A 93.1(19) . .
C15A C114 C13A 125.2(11) . .
C115 C114 C113 110.0(16) . .
C15A C114 C113 96.0(13) . .
C13A C114 C113 61.9(13) . .
C115 C114 H114 125.0 . .
C15A C114 H114 121.6 . .
C13A C114 H114 111.2 . .
C113 C114 H114 125.0 . .
C114 C115 C116 131(2) . .
C114 C115 H115 114.3 . .
C116 C115 H115 114.3 . .
C111 C116 C115 115.5(19) . .
C111 C116 H116 122.3 . .
C115 C116 H116 122.3 . .
C13A C12A C111 123.4(10) . .
C13A C12A H12A 118.3 . .
C111 C12A H12A 118.3 . .
C12A C13A C114 116.4(11) . .
C12A C13A H13A 121.8 . .
C114 C13A H13A 121.8 . .
C114 C15A C16A 116.9(11) . .
C114 C15A H15A 121.5 . .
C16A C15A H15A 121.5 . .
C15A C16A C111 122.8(10) . .
C15A C16A H16A 118.6 . .
C111 C16A H16A 118.6 . .
C126 C121 C122 116.1(6) . .
C126 C121 P1 120.1(5) . .
C122 C121 P1 123.7(5) . .
C121 C122 C123 121.3(8) . .
C121 C122 H122 119.4 . .
C123 C122 H122 119.4 . .
C124 C123 C122 121.8(8) . .
C124 C123 H123 119.1 . .
C122 C123 H123 119.1 . .
C123 C124 C125 118.7(7) . .
C123 C124 H124 120.6 . .
C125 C124 H124 120.6 . .
C124 C125 C126 119.6(8) . .
C124 C125 H125 120.2 . .
C126 C125 H125 120.2 . .
C121 C126 C125 121.8(7) . .
C121 C126 H126 119.1 . .
C125 C126 H126 119.1 . .
C132 C131 C136 118.0(7) . .
C132 C131 P1 120.5(5) . .
C136 C131 P1 121.2(6) . .
C131 C132 C133 120.8(9) . .
C131 C132 H132 119.6 . .
C133 C132 H132 119.6 . .
C134 C133 C132 120.7(11) . .
C134 C133 H133 119.7 . .
C132 C133 H133 119.7 . .
C135 C134 C133 119.4(9) . .
C135 C134 H134 120.3 . .
C133 C134 H134 120.3 . .
C134 C135 C136 120.9(9) . .
C134 C135 H135 119.6 . .
C136 C135 H135 119.6 . .
C135 C136 C131 120.2(9) . .
C135 C136 H136 119.9 . .
C131 C136 H136 119.9 . .
C1S Cl1S C1S 61.2(18) . 3_667
Cl1S C1S Cl1S 118.8(18) . 3_667
Cl1S C1S H1S1 107.6 . .
Cl1S C1S H1S1 107.6 3_667 .
Cl1S C1S H1S2 107.6 . .
Cl1S C1S H1S2 107.6 3_667 .
H1S1 C1S H1S2 107.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.034(6) .
Pd1 O8 2.082(4) .
Pd1 O8 2.128(4) 3
Pd1 P1 2.2283(15) .
P1 C121 1.826(6) .
P1 C131 1.828(6) .
P1 C111 1.828(6) .
C1 C2 1.472(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.398(9) .
C2 C3 1.406(9) .
C3 C4 1.382(12) .
C3 H3 0.9500 .
C4 C5 1.373(13) .
C4 H4 0.9500 .
C5 C6 1.353(11) .
C5 H5 0.9500 .
C6 C7 1.403(9) .
C6 H6 0.9500 .
C7 C8 1.505(9) .
C8 O8 1.402(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
O8 Pd1 2.128(4) 3
C111 C116 1.23(2) .
C111 C112 1.37(2) .
C111 C16A 1.433(12) .
C111 C12A 1.438(12) .
C112 C113 1.43(3) .
C112 H112 0.9500 .
C113 C114 1.66(3) .
C113 H113 0.9500 .
C114 C115 1.17(3) .
C114 C15A 1.347(17) .
C114 C13A 1.367(16) .
C114 H114 0.9500 .
C115 C116 1.45(4) .
C115 H115 0.9500 .
C116 H116 0.9500 .
C12A C13A 1.363(16) .
C12A H12A 0.9500 .
C13A H13A 0.9500 .
C15A C16A 1.376(16) .
C15A H15A 0.9500 .
C16A H16A 0.9500 .
C121 C126 1.345(9) .
C121 C122 1.358(10) .
C122 C123 1.396(11) .
C122 H122 0.9500 .
C123 C124 1.284(11) .
C123 H123 0.9500 .
C124 C125 1.360(12) .
C124 H124 0.9500 .
C125 C126 1.395(11) .
C125 H125 0.9500 .
C126 H126 0.9500 .
C131 C132 1.380(11) .
C131 C136 1.395(9) .
C132 C133 1.387(12) .
C132 H132 0.9500 .
C133 C134 1.369(17) .
C133 H133 0.9500 .
C134 C135 1.360(16) .
C134 H134 0.9500 .
C135 C136 1.392(12) .
C135 H135 0.9500 .
C136 H136 0.9500 .
Cl1S C1S 1.67(2) .
Cl1S C1S 1.68(2) 3_667
C1S Cl1S 1.677(19) 3_667
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
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
C1 Pd1 P1 C121 129.6(3) . .
O8 Pd1 P1 C121 -6(5) . .
O8 Pd1 P1 C121 -49.2(2) 3 .
C1 Pd1 P1 C131 11.6(3) . .
O8 Pd1 P1 C131 -124(5) . .
O8 Pd1 P1 C131 -167.2(3) 3 .
C1 Pd1 P1 C111 -110.5(3) . .
O8 Pd1 P1 C111 114(5) . .
O8 Pd1 P1 C111 70.7(3) 3 .
O8 Pd1 C1 C2 59.3(4) . .
O8 Pd1 C1 C2 56.1(11) 3 .
P1 Pd1 C1 C2 -119.6(4) . .
Pd1 C1 C2 C7 -65.4(6) . .
Pd1 C1 C2 C3 113.8(6) . .
C7 C2 C3 C4 0.1(10) . .
C1 C2 C3 C4 -179.1(6) . .
C2 C3 C4 C5 -0.5(12) . .
C3 C4 C5 C6 0.8(12) . .
C4 C5 C6 C7 -0.5(11) . .
C3 C2 C7 C6 0.1(9) . .
C1 C2 C7 C6 179.3(6) . .
C3 C2 C7 C8 -175.9(5) . .
C1 C2 C7 C8 3.3(8) . .
C5 C6 C7 C2 0.1(10) . .
C5 C6 C7 C8 176.1(6) . .
C2 C7 C8 O8 55.6(7) . .
C6 C7 C8 O8 -120.5(6) . .
C7 C8 O8 Pd1 -40.5(7) . .
C7 C8 O8 Pd1 122.3(5) . 3
C1 Pd1 O8 C8 -11.7(5) . .
O8 Pd1 O8 C8 167.4(6) 3 .
P1 Pd1 O8 C8 124(4) . .
C1 Pd1 O8 Pd1 -179.1(3) . 3
O8 Pd1 O8 Pd1 0.0 3 3
P1 Pd1 O8 Pd1 -43(5) . 3
C121 P1 C111 C116 -9.7(18) . .
C131 P1 C111 C116 97.4(18) . .
Pd1 P1 C111 C116 -132.5(17) . .
C121 P1 C111 C112 172.0(12) . .
C131 P1 C111 C112 -80.8(12) . .
Pd1 P1 C111 C112 49.2(12) . .
C121 P1 C111 C16A -66.6(9) . .
C131 P1 C111 C16A 40.6(9) . .
Pd1 P1 C111 C16A 170.6(8) . .
C121 P1 C111 C12A 108.5(7) . .
C131 P1 C111 C12A -144.3(7) . .
Pd1 P1 C111 C12A -14.3(7) . .
C116 C111 C112 C113 -3(3) . .
C16A C111 C112 C113 42(2) . .
C12A C111 C112 C113 -68(2) . .
P1 C111 C112 C113 175.4(19) . .
C111 C112 C113 C114 11(3) . .
C112 C113 C114 C115 -14(4) . .
C112 C113 C114 C15A -58(3) . .
C112 C113 C114 C13A 69(2) . .
C15A C114 C115 C116 88(4) . .
C13A C114 C115 C116 -52(4) . .
C113 C114 C115 C116 10(5) . .
C112 C111 C116 C115 -3(4) . .
C16A C111 C116 C115 -71(2) . .
C12A C111 C116 C115 48(3) . .
P1 C111 C116 C115 179(2) . .
C114 C115 C116 C111 -2(6) . .
C116 C111 C12A C13A -47.2(17) . .
C112 C111 C12A C13A 89.0(15) . .
C16A C111 C12A C13A -3.2(15) . .
P1 C111 C12A C13A -178.8(10) . .
C111 C12A C13A C114 -5(2) . .
C115 C114 C13A C12A 48(2) . .
C15A C114 C13A C12A 14(2) . .
C113 C114 C13A C12A -63.2(15) . .
C115 C114 C15A C16A -66(2) . .
C13A C114 C15A C16A -13(3) . .
C113 C114 C15A C16A 46.4(19) . .
C114 C15A C16A C111 4(2) . .
C116 C111 C16A C15A 75.4(18) . .
C112 C111 C16A C15A -58.4(18) . .
C12A C111 C16A C15A 3.5(17) . .
P1 C111 C16A C15A 178.9(11) . .
C131 P1 C121 C126 117.0(7) . .
C111 P1 C121 C126 -134.5(7) . .
Pd1 P1 C121 C126 -10.5(7) . .
C131 P1 C121 C122 -60.6(9) . .
C111 P1 C121 C122 47.9(9) . .
Pd1 P1 C121 C122 171.9(8) . .
C126 C121 C122 C123 -2.4(17) . .
P1 C121 C122 C123 175.3(10) . .
C121 C122 C123 C124 -1(2) . .
C122 C123 C124 C125 7.9(19) . .
C123 C124 C125 C126 -10.3(16) . .
C122 C121 C126 C125 -0.1(15) . .
P1 C121 C126 C125 -177.9(8) . .
C124 C125 C126 C121 6.5(17) . .
C121 P1 C131 C132 -33.5(7) . .
C111 P1 C131 C132 -143.9(7) . .
Pd1 P1 C131 C132 89.3(7) . .
C121 P1 C131 C136 152.6(5) . .
C111 P1 C131 C136 42.3(6) . .
Pd1 P1 C131 C136 -84.6(6) . .
C136 C131 C132 C133 -1.0(15) . .
P1 C131 C132 C133 -175.0(10) . .
C131 C132 C133 C134 -1(2) . .
C132 C133 C134 C135 2(2) . .
C133 C134 C135 C136 -1.5(17) . .
C134 C135 C136 C131 -0.5(13) . .
C132 C131 C136 C135 1.7(11) . .
P1 C131 C136 C135 175.8(6) . .
C1S Cl1S C1S Cl1S 0.000(4) 3_667 3_667
