#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:56:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178674 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/85/4078506.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_4078506
loop_
_publ_author_name
'Li, Yang'
'Wang, Wen-Hua'
'He, Ke-Han'
'Shi, Zhang-Jie'
_publ_section_title
;
 Mechanistic Insight into the Regioselective Palladation of Indole
 Derivatives: Tetranuclear Indolyl Palladacycles with High C2--Pd or
 C3--Pd Bond Selectivity
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              4397
_journal_paper_doi               10.1021/om300284t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C30 H54 O12 Pd3'
_chemical_formula_sum            'C30 H54 O12 Pd3'
_chemical_formula_weight         925.93
_chemical_name_common            '[Pd(OPiv)2]3'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.929(2)
_cell_length_b                   17.504(2)
_cell_length_c                   10.4044(10)
_cell_measurement_reflns_used    4267
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.523
_cell_measurement_theta_min      2.277
_cell_volume                     4175.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.276
_refine_diff_density_min         -1.485
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0759
_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)+(0.0315P)²+90.9997P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.2075
_reflns_number_gt                2499
_reflns_number_total             3812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300284t_si_002.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4175.8(8)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4078506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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 0.19589(4) 0.16098(5) 0.42304(9) 0.0402(3) Uani 1 1 d . . .
Pd2 Pd 0.16620(7) 0.2500 0.17247(13) 0.0423(4) Uani 1 2 d S . .
O1 O 0.1247(5) 0.1108(6) 0.3593(11) 0.080(3) Uani 1 1 d . . .
O2 O 0.1036(5) 0.1723(6) 0.1852(10) 0.076(3) Uani 1 1 d . . .
O3 O 0.2445(5) 0.1121(6) 0.2897(11) 0.077(3) Uani 1 1 d . . .
O4 O 0.2223(5) 0.1719(6) 0.1154(10) 0.079(3) Uani 1 1 d . . .
O5 O 0.1500(6) 0.1879(6) 0.5778(11) 0.082(3) Uani 1 1 d . . .
O6 O 0.2703(5) 0.1883(6) 0.5074(12) 0.080(3) Uani 1 1 d . . .
C1 C 0.0949(8) 0.1242(9) 0.2674(16) 0.064(4) Uani 1 1 d . A .
C2 C 0.0420(8) 0.0749(11) 0.2497(19) 0.080(5) Uani 1 1 d . . .
C3 C -0.0052(16) 0.114(2) 0.170(4) 0.087(12) Uani 0.55(3) 1 d P A 1
H3A H -0.0195 0.1580 0.2146 0.130 Uiso 0.55(3) 1 d PR A 1
H3B H -0.0367 0.0784 0.1567 0.130 Uiso 0.55(3) 1 d PR A 1
H3C H 0.0109 0.1286 0.0890 0.130 Uiso 0.55(3) 1 d PR A 1
C4 C 0.0137(17) 0.045(2) 0.372(4) 0.097(15) Uani 0.55(3) 1 d P A 1
H4A H 0.0396 0.0104 0.4151 0.146 Uiso 0.55(3) 1 d PR A 1
H4B H -0.0219 0.0190 0.3510 0.146 Uiso 0.55(3) 1 d PR A 1
H4C H 0.0053 0.0875 0.4273 0.146 Uiso 0.55(3) 1 d PR A 1
C5 C 0.0622(17) 0.005(2) 0.173(4) 0.105(15) Uani 0.55(3) 1 d P A 1
H5A H 0.0741 0.0204 0.0878 0.158 Uiso 0.55(3) 1 d PR A 1
H5B H 0.0306 -0.0305 0.1664 0.158 Uiso 0.55(3) 1 d PR A 1
H5C H 0.0944 -0.0181 0.2163 0.158 Uiso 0.55(3) 1 d PR A 1
C3' C 0.052(2) -0.005(2) 0.307(5) 0.092(17) Uani 0.45(3) 1 d P A 2
H3'1 H 0.0829 -0.0301 0.2626 0.138 Uiso 0.45(3) 1 d PR A 2
H3'2 H 0.0166 -0.0340 0.2982 0.138 Uiso 0.45(3) 1 d PR A 2
H3'3 H 0.0614 0.0005 0.3960 0.138 Uiso 0.45(3) 1 d PR A 2
C4' C 0.023(2) 0.069(3) 0.110(5) 0.098(18) Uani 0.45(3) 1 d P A 2
H4'1 H 0.0198 0.1196 0.0732 0.147 Uiso 0.45(3) 1 d PR A 2
H4'2 H -0.0138 0.0439 0.1044 0.147 Uiso 0.45(3) 1 d PR A 2
H4'3 H 0.0520 0.0408 0.0634 0.147 Uiso 0.45(3) 1 d PR A 2
C5' C -0.005(2) 0.117(3) 0.328(5) 0.100(18) Uani 0.45(3) 1 d P A 2
H5'1 H 0.0033 0.1121 0.4187 0.149 Uiso 0.45(3) 1 d PR A 2
H5'2 H -0.0421 0.0948 0.3100 0.149 Uiso 0.45(3) 1 d PR A 2
H5'3 H -0.0047 0.1697 0.3046 0.149 Uiso 0.45(3) 1 d PR A 2
C6 C 0.2483(7) 0.1242(9) 0.1746(16) 0.064(4) Uani 1 1 d . . .
C7 C 0.2915(9) 0.0786(11) 0.1001(18) 0.086(6) Uani 1 1 d . . .
C8 C 0.2669(12) 0.0488(14) -0.025(2) 0.148(11) Uani 1 1 d . . .
H8A H 0.2352 0.0145 -0.0072 0.222 Uiso 1 1 calc R . .
H8B H 0.2968 0.0222 -0.0714 0.222 Uiso 1 1 calc R . .
H8C H 0.2529 0.0908 -0.0757 0.222 Uiso 1 1 calc R . .
C9 C 0.3426(12) 0.1312(15) 0.062(3) 0.149(10) Uani 1 1 d . . .
H9A H 0.3305 0.1646 -0.0062 0.224 Uiso 1 1 calc R . .
H9B H 0.3749 0.1007 0.0333 0.224 Uiso 1 1 calc R . .
H9C H 0.3543 0.1611 0.1349 0.224 Uiso 1 1 calc R . .
C10 C 0.3184(10) 0.0130(12) 0.1741(19) 0.121(9) Uani 1 1 d . . .
H10A H 0.3345 0.0318 0.2532 0.181 Uiso 1 1 calc R . .
H10B H 0.3488 -0.0099 0.1235 0.181 Uiso 1 1 calc R . .
H10C H 0.2890 -0.0244 0.1924 0.181 Uiso 1 1 calc R . .
C11 C 0.1366(11) 0.2500 0.624(2) 0.072(7) Uani 1 2 d S . .
C12 C 0.1005(13) 0.2500 0.744(2) 0.080(7) Uani 1 2 d S . .
C13 C 0.0427(17) 0.210(2) 0.714(3) 0.091(12) Uani 0.50 1 d P . .
H13A H 0.0311 0.2217 0.6278 0.136 Uiso 0.50 1 d PR . .
H13B H 0.0132 0.2274 0.7729 0.136 Uiso 0.50 1 d PR . .
H13C H 0.0475 0.1558 0.7232 0.136 Uiso 0.50 1 d PR . .
C14 C 0.1340(19) 0.203(2) 0.843(3) 0.090(12) Uani 0.50 1 d P . .
H14A H 0.1465 0.1558 0.8036 0.135 Uiso 0.50 1 d PR . .
H14B H 0.1094 0.1913 0.9151 0.135 Uiso 0.50 1 d PR . .
H14C H 0.1674 0.2309 0.8716 0.135 Uiso 0.50 1 d PR . .
C15 C 0.089(2) 0.329(2) 0.797(4) 0.088(12) Uani 0.50 1 d P . .
H15A H 0.1233 0.3599 0.7908 0.132 Uiso 0.50 1 d PR . .
H15B H 0.0771 0.3257 0.8859 0.132 Uiso 0.50 1 d PR . .
H15C H 0.0578 0.3531 0.7490 0.132 Uiso 0.50 1 d PR . .
C16 C 0.2925(11) 0.2500 0.528(2) 0.070(6) Uani 1 2 d S . .
C17 C 0.3513(11) 0.2500 0.592(3) 0.074(7) Uani 1 2 d S . .
C18 C 0.3478(16) 0.2082(19) 0.720(3) 0.086(11) Uani 0.50 1 d P . .
H18A H 0.3428 0.1545 0.7044 0.128 Uiso 0.50 1 d PR . .
H18B H 0.3153 0.2272 0.7682 0.128 Uiso 0.50 1 d PR . .
H18C H 0.3831 0.2164 0.7674 0.128 Uiso 0.50 1 d PR . .
C19 C 0.3900(16) 0.2069(19) 0.498(4) 0.087(11) Uani 0.50 1 d P . .
H19A H 0.4075 0.1639 0.5401 0.131 Uiso 0.50 1 d PR . .
H19B H 0.4199 0.2403 0.4663 0.131 Uiso 0.50 1 d PR . .
H19C H 0.3668 0.1892 0.4268 0.131 Uiso 0.50 1 d PR . .
C20 C 0.3758(16) 0.3302(19) 0.613(4) 0.081(10) Uani 0.50 1 d P . .
H20A H 0.3570 0.3530 0.6863 0.121 Uiso 0.50 1 d PR . .
H20B H 0.3687 0.3608 0.5384 0.121 Uiso 0.50 1 d PR . .
H20C H 0.4171 0.3272 0.6286 0.121 Uiso 0.50 1 d 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'
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
O1 Pd1 O3 92.2(5) . .
O1 Pd1 O6 166.6(5) . .
O3 Pd1 O6 85.9(5) . .
O1 Pd1 O5 86.5(5) . .
O3 Pd1 O5 166.9(4) . .
O6 Pd1 O5 92.3(5) . .
O1 Pd1 Pd2 76.1(3) . .
O3 Pd1 Pd2 75.7(3) . .
O6 Pd1 Pd2 116.0(3) . .
O5 Pd1 Pd2 116.5(3) . .
O1 Pd1 Pd1 116.5(3) . 7_565
O3 Pd1 Pd1 115.7(3) . 7_565
O6 Pd1 Pd1 76.0(3) . 7_565
O5 Pd1 Pd1 76.3(3) . 7_565
Pd2 Pd1 Pd1 59.96(2) . 7_565
O4 Pd2 O4 88.0(7) 7_565 .
O4 Pd2 O2 91.0(5) 7_565 7_565
O4 Pd2 O2 165.9(4) . 7_565
O4 Pd2 O2 165.9(4) 7_565 .
O4 Pd2 O2 91.0(5) . .
O2 Pd2 O2 86.6(7) 7_565 .
O4 Pd2 Pd1 76.2(3) 7_565 7_565
O4 Pd2 Pd1 117.2(4) . 7_565
O2 Pd2 Pd1 76.0(3) 7_565 7_565
O2 Pd2 Pd1 116.5(3) . 7_565
O4 Pd2 Pd1 117.2(4) 7_565 .
O4 Pd2 Pd1 76.2(3) . .
O2 Pd2 Pd1 116.5(3) 7_565 .
O2 Pd2 Pd1 76.0(3) . .
Pd1 Pd2 Pd1 60.08(4) 7_565 .
C1 O1 Pd1 130.8(11) . .
C1 O2 Pd2 129.8(11) . .
C6 O3 Pd1 130.9(11) . .
C6 O4 Pd2 130.9(10) . .
C11 O5 Pd1 131.4(13) . .
C16 O6 Pd1 131.0(14) . .
O1 C1 O2 127.1(16) . .
O1 C1 C2 116.5(15) . .
O2 C1 C2 116.4(15) . .
C1 C2 C4 116.1(19) . .
C1 C2 C3 112.7(18) . .
C4 C2 C3 108(3) . .
C1 C2 C4' 112(2) . .
C4 C2 C4' 131(2) . .
C3 C2 C4' 46(2) . .
C1 C2 C3' 111(2) . .
C4 C2 C3' 55(2) . .
C3 C2 C3' 136(2) . .
C4' C2 C3' 111(3) . .
C1 C2 C5 106(2) . .
C4 C2 C5 107(3) . .
C3 C2 C5 107(3) . .
C4' C2 C5 62(3) . .
C3' C2 C5 56(2) . .
C1 C2 C5' 103(2) . .
C4 C2 C5' 55(2) . .
C3 C2 C5' 65(2) . .
C4' C2 C5' 110(3) . .
C3' C2 C5' 109(3) . .
C5 C2 C5' 151(3) . .
C2 C3 H3A 110.1 . .
C2 C3 H3B 109.2 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.1 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C3 H4'1 99.2 . .
H3A C3 H4'1 120.7 . .
H3B C3 H4'1 107.4 . .
H3C C3 H4'1 12.2 . .
C2 C3 H4'2 88.7 . .
H3A C3 H4'2 152.0 . .
H3B C3 H4'2 43.1 . .
H3C C3 H4'2 82.0 . .
H4'1 C3 H4'2 74.0 . .
C2 C4 H4A 110.1 . .
C2 C4 H4B 109.6 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 108.7 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C4 H3'2 82.9 . .
H4A C4 H3'2 69.5 . .
H4B C4 H3'2 60.7 . .
H4C C4 H3'2 167.4 . .
C2 C4 H3'3 90.4 . .
H4A C4 H3'3 19.8 . .
H4B C4 H3'3 116.9 . .
H4C C4 H3'3 119.5 . .
H3'2 C4 H3'3 63.7 . .
C2 C4 H5'1 94.6 . .
H4A C4 H5'1 120.8 . .
H4B C4 H5'1 111.1 . .
H4C C4 H5'1 15.0 . .
H3'2 C4 H5'1 169.5 . .
H3'3 C4 H5'1 126.6 . .
C2 C5 H5A 110.5 . .
C2 C5 H5B 109.1 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 108.9 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C5 H3'1 96.8 . .
H5A C5 H3'1 137.2 . .
H5B C5 H3'1 90.7 . .
H5C C5 H3'1 28.2 . .
C2 C5 H4'3 91.4 . .
H5A C5 H4'3 29.3 . .
H5B C5 H4'3 96.8 . .
H5C C5 H4'3 138.4 . .
H3'1 C5 H4'3 166.5 . .
C2 C3' H4A 97.6 . .
C2 C3' H5C 89.7 . .
H4A C3' H5C 148.1 . .
C2 C3' H3'1 110.3 . .
H4A C3' H3'1 136.7 . .
H5C C3' H3'1 20.7 . .
C2 C3' H3'2 109.3 . .
H4A C3' H3'2 90.6 . .
H5C C3' H3'2 116.2 . .
H3'1 C3' H3'2 109.5 . .
C2 C3' H3'3 108.9 . .
H4A C3' H3'3 27.9 . .
H5C C3' H3'3 120.8 . .
H3'1 C3' H3'3 109.5 . .
H3'2 C3' H3'3 109.5 . .
C2 C4' H3B 86.6 . .
C2 C4' H3C 101.7 . .
H3B C4' H3C 74.0 . .
C2 C4' H5A 87.7 . .
H3B C4' H5A 149.3 . .
H3C C4' H5A 136.7 . .
C2 C4' H4'1 110.2 . .
H3B C4' H4'1 87.7 . .
H3C C4' H4'1 15.4 . .
H5A C4' H4'1 122.5 . .
C2 C4' H4'2 109.6 . .
H3B C4' H4'2 40.8 . .
H3C C4' H4'2 101.7 . .
H5A C4' H4'2 114.8 . .
H4'1 C4' H4'2 109.5 . .
C2 C4' H4'3 108.6 . .
H3B C4' H4'3 150.3 . .
H3C C4' H4'3 124.9 . .
H5A C4' H4'3 21.3 . .
H4'1 C4' H4'3 109.5 . .
H4'2 C4' H4'3 109.5 . .
C2 C5' H3A 88.0 . .
C2 C5' H4C 97.2 . .
H3A C5' H4C 174.5 . .
C2 C5' H5'1 110.5 . .
H3A C5' H5'1 153.9 . .
H4C C5' H5'1 21.2 . .
C2 C5' H5'2 109.1 . .
H3A C5' H5'2 79.8 . .
H4C C5' H5'2 100.1 . .
H5'1 C5' H5'2 109.5 . .
C2 C5' H5'3 108.9 . .
H3A C5' H5'3 45.3 . .
H4C C5' H5'3 130.5 . .
H5'1 C5' H5'3 109.5 . .
H5'2 C5' H5'3 109.5 . .
O4 C6 O3 126.3(15) . .
O4 C6 C7 115.9(15) . .
O3 C6 C7 117.7(15) . .
C6 C7 C8 112.5(18) . .
C6 C7 C10 114.3(15) . .
C8 C7 C10 109.2(17) . .
C6 C7 C9 108.6(16) . .
C8 C7 C9 105.6(19) . .
C10 C7 C9 106.0(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O5 125(2) 7_565 .
O5 C11 C12 117.7(11) 7_565 .
O5 C11 C12 117.7(11) . .
C11 C12 C15 113.7(15) . .
C11 C12 C15 113.7(15) . 7_565
C15 C12 C15 132(3) . 7_565
C11 C12 C14 106(2) . 7_565
C15 C12 C14 49(2) . 7_565
C15 C12 C14 110(3) 7_565 7_565
C11 C12 C14 106(2) . .
C15 C12 C14 110(3) . .
C15 C12 C14 49(2) 7_565 .
C14 C12 C14 66(3) 7_565 .
C11 C12 C13 108(2) . .
C15 C12 C13 110(3) . .
C15 C12 C13 60(2) 7_565 .
C14 C12 C13 145(3) 7_565 .
C14 C12 C13 109(2) . .
C11 C12 C13 108(2) . 7_565
C15 C12 C13 60(2) . 7_565
C15 C12 C13 110(3) 7_565 7_565
C14 C12 C13 109(2) 7_565 7_565
C14 C12 C13 145(3) . 7_565
C13 C12 C13 54(3) . 7_565
C13 C13 C15 117(2) 7_565 7_565
C13 C13 C12 62.8(15) 7_565 .
C15 C13 C12 60(2) 7_565 .
C13 C13 H13A 77.7 7_565 .
C15 C13 H13A 144.9 7_565 .
C12 C13 H13A 109.5 . .
C13 C13 H13B 71.5 7_565 .
C15 C13 H13B 105.5 7_565 .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C13 C13 H13C 171.3 7_565 .
C15 C13 H13C 54.4 7_565 .
C12 C13 H13C 109.4 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C12 65(3) 7_565 .
C15 C14 C14 116(3) 7_565 7_565
C12 C14 C14 57.1(17) . 7_565
C15 C14 H14A 73.2 7_565 .
C12 C14 H14A 109.2 . .
C14 C14 H14A 148.6 7_565 .
C15 C14 H14B 73.7 7_565 .
C12 C14 H14B 110.0 . .
C14 C14 H14B 101.9 7_565 .
H14A C14 H14B 109.5 . .
C15 C14 H14C 174.3 7_565 .
C12 C14 H14C 109.2 . .
C14 C14 H14C 58.9 7_565 .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C14 C15 C12 66(3) 7_565 .
C14 C15 C13 125(4) 7_565 7_565
C12 C15 C13 60(2) . 7_565
C14 C15 H15A 65.9 7_565 .
C12 C15 H15A 109.3 . .
C13 C15 H15A 141.4 7_565 .
C14 C15 H15B 80.5 7_565 .
C12 C15 H15B 109.5 . .
C13 C15 H15B 108.9 7_565 .
H15A C15 H15B 109.5 . .
C14 C15 H15C 170.0 7_565 .
C12 C15 H15C 109.6 . .
C13 C15 H15C 52.5 7_565 .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O6 C16 O6 126(2) 7_565 .
O6 C16 C17 117.0(12) 7_565 .
O6 C16 C17 117.0(12) . .
C16 C17 C18 110(2) . 7_565
C16 C17 C18 110(2) . .
C18 C17 C18 58(3) 7_565 .
C16 C17 C19 104(2) . .
C18 C17 C19 146(3) 7_565 .
C18 C17 C19 111(2) . .
C16 C17 C19 104(2) . 7_565
C18 C17 C19 111(2) 7_565 7_565
C18 C17 C19 146(3) . 7_565
C19 C17 C19 59(3) . 7_565
C16 C17 C20 113.3(16) . .
C18 C17 C20 56.6(19) 7_565 .
C18 C17 C20 109(3) . .
C19 C17 C20 110(3) . .
C19 C17 C20 54.9(19) 7_565 .
C16 C17 C20 113.3(16) . 7_565
C18 C17 C20 109(3) 7_565 7_565
C18 C17 C20 56.6(19) . 7_565
C19 C17 C20 54.9(19) . 7_565
C19 C17 C20 110(3) 7_565 7_565
C20 C17 C20 133(3) . 7_565
C20 C18 C18 118(2) 7_565 7_565
C20 C18 C17 62(2) 7_565 .
C18 C18 C17 61.2(14) 7_565 .
C20 C18 H18A 58.1 7_565 .
C18 C18 H18A 168.2 7_565 .
C17 C18 H18A 109.4 . .
C20 C18 H18B 155.3 7_565 .
C18 C18 H18B 69.7 7_565 .
C17 C18 H18B 109.4 . .
H18A C18 H18B 109.5 . .
C20 C18 H18C 95.2 7_565 .
C18 C18 H18C 81.4 7_565 .
C17 C18 H18C 109.6 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C19 117(2) 7_565 7_565
C20 C19 C17 63(2) 7_565 .
C19 C19 C17 60.3(15) 7_565 .
C20 C19 H19A 48.8 7_565 .
C19 C19 H19A 141.5 7_565 .
C17 C19 H19A 109.6 . .
C20 C19 H19B 137.5 7_565 .
C19 C19 H19B 52.4 7_565 .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C20 C19 H19C 112.4 7_565 .
C19 C19 H19C 108.8 7_565 .
C17 C19 H19C 109.4 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C19 C20 C18 123(3) 7_565 7_565
C19 C20 C17 62(2) 7_565 .
C18 C20 C17 61(2) 7_565 .
C19 C20 H20A 166.6 7_565 .
C18 C20 H20A 52.2 7_565 .
C17 C20 H20A 109.4 . .
C19 C20 H20B 66.5 7_565 .
C18 C20 H20B 143.6 7_565 .
C17 C20 H20B 109.3 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 83.7 7_565 .
C18 C20 H20C 106.6 7_565 .
C17 C20 H20C 109.7 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 O1 1.969(11) .
Pd1 O3 1.975(11) .
Pd1 O6 1.978(11) .
Pd1 O5 1.980(11) .
Pd1 Pd2 3.1126(15) .
Pd1 Pd1 3.1166(18) 7_565
Pd2 O4 1.969(10) 7_565
Pd2 O4 1.969(10) .
Pd2 O2 1.982(10) 7_565
Pd2 O2 1.982(10) .
Pd2 Pd1 3.1126(15) 7_565
O1 C1 1.198(18) .
O2 C1 1.217(17) .
O3 C6 1.219(17) .
O4 C6 1.197(17) .
O5 C11 1.229(14) .
O6 C16 1.212(15) .
C1 C2 1.50(2) .
C2 C4 1.52(4) .
C2 C3 1.52(4) .
C2 C4' 1.52(5) .
C2 C3' 1.53(5) .
C2 C5 1.53(4) .
C2 C5' 1.53(5) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C3' H3'1 0.9600 .
C3' H3'2 0.9600 .
C3' H3'3 0.9600 .
C4' H4'1 0.9600 .
C4' H4'2 0.9600 .
C4' H4'3 0.9600 .
C5' H5'1 0.9600 .
C5' H5'2 0.9600 .
C5' H5'3 0.9600 .
C6 C7 1.49(2) .
C7 C8 1.51(3) .
C7 C10 1.51(2) .
C7 C9 1.54(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 O5 1.229(14) 7_565
C11 C12 1.50(3) .
C12 C15 1.52(4) .
C12 C15 1.52(4) 7_565
C12 C14 1.53(4) 7_565
C12 C14 1.53(4) .
C12 C13 1.53(4) .
C12 C13 1.53(4) 7_565
C13 C13 1.40(7) 7_565
C13 C15 1.53(5) 7_565
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.27(5) 7_565
C14 C14 1.66(8) 7_565
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C14 1.27(5) 7_565
C15 C13 1.53(5) 7_565
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 O6 1.212(15) 7_565
C16 C17 1.50(3) .
C17 C18 1.52(4) 7_565
C17 C18 1.52(4) .
C17 C19 1.52(4) .
C17 C19 1.52(4) 7_565
C17 C20 1.53(3) .
C17 C20 1.53(3) 7_565
C18 C20 1.45(5) 7_565
C18 C18 1.46(7) 7_565
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.41(5) 7_565
C19 C19 1.51(7) 7_565
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C19 1.41(5) 7_565
C20 C18 1.45(5) 7_565
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
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
O1 Pd1 Pd2 O4 -174.8(5) . 7_565
O3 Pd1 Pd2 O4 -78.8(5) . 7_565
O6 Pd1 Pd2 O4 -0.8(5) . 7_565
O5 Pd1 Pd2 O4 106.3(6) . 7_565
Pd1 Pd1 Pd2 O4 52.8(4) 7_565 7_565
O1 Pd1 Pd2 O4 -94.4(6) . .
O3 Pd1 Pd2 O4 1.5(5) . .
O6 Pd1 Pd2 O4 79.6(6) . .
O5 Pd1 Pd2 O4 -173.3(6) . .
Pd1 Pd1 Pd2 O4 133.2(4) 7_565 .
O1 Pd1 Pd2 O2 79.1(5) . 7_565
O3 Pd1 Pd2 O2 175.0(5) . 7_565
O6 Pd1 Pd2 O2 -106.9(5) . 7_565
O5 Pd1 Pd2 O2 0.2(6) . 7_565
Pd1 Pd1 Pd2 O2 -53.3(4) 7_565 7_565
O1 Pd1 Pd2 O2 0.1(5) . .
O3 Pd1 Pd2 O2 96.1(5) . .
O6 Pd1 Pd2 O2 174.1(5) . .
O5 Pd1 Pd2 O2 -78.8(5) . .
Pd1 Pd1 Pd2 O2 -132.3(4) 7_565 .
O1 Pd1 Pd2 Pd1 132.4(4) . 7_565
O3 Pd1 Pd2 Pd1 -131.6(4) . 7_565
O6 Pd1 Pd2 Pd1 -53.6(4) . 7_565
O5 Pd1 Pd2 Pd1 53.5(4) . 7_565
O3 Pd1 O1 C1 -76.2(16) . .
O6 Pd1 O1 C1 -158(2) . .
O5 Pd1 O1 C1 116.8(16) . .
Pd2 Pd1 O1 C1 -1.6(15) . .
Pd1 Pd1 O1 C1 44.0(17) 7_565 .
O4 Pd2 O2 C1 162.5(19) 7_565 .
O4 Pd2 O2 C1 76.9(15) . .
O2 Pd2 O2 C1 -117.0(14) 7_565 .
Pd1 Pd2 O2 C1 -44.4(16) 7_565 .
Pd1 Pd2 O2 C1 1.4(14) . .
O1 Pd1 O3 C6 73.0(16) . .
O6 Pd1 O3 C6 -120.2(16) . .
O5 Pd1 O3 C6 157(2) . .
Pd2 Pd1 O3 C6 -2.0(15) . .
Pd1 Pd1 O3 C6 -47.9(17) 7_565 .
O4 Pd2 O4 C6 116.6(15) 7_565 .
O2 Pd2 O4 C6 -157.5(19) 7_565 .
O2 Pd2 O4 C6 -77.5(16) . .
Pd1 Pd2 O4 C6 43.2(17) 7_565 .
Pd1 Pd2 O4 C6 -2.1(15) . .
O1 Pd1 O5 C11 -119(2) . .
O3 Pd1 O5 C11 156(2) . .
O6 Pd1 O5 C11 75(2) . .
Pd2 Pd1 O5 C11 -46(2) . .
Pd1 Pd1 O5 C11 0(2) 7_565 .
O1 Pd1 O6 C16 -163(2) . .
O3 Pd1 O6 C16 115(2) . .
O5 Pd1 O6 C16 -78(2) . .
Pd2 Pd1 O6 C16 43(2) . .
Pd1 Pd1 O6 C16 -3(2) 7_565 .
Pd1 O1 C1 O2 3(3) . .
Pd1 O1 C1 C2 -178.3(13) . .
Pd2 O2 C1 O1 -3(3) . .
Pd2 O2 C1 C2 178.5(12) . .
O1 C1 C2 C4 31(3) . .
O2 C1 C2 C4 -150(3) . .
O1 C1 C2 C3 156(2) . .
O2 C1 C2 C3 -26(3) . .
O1 C1 C2 C4' -154(3) . .
O2 C1 C2 C4' 25(4) . .
O1 C1 C2 C3' -29(3) . .
O2 C1 C2 C3' 149(3) . .
O1 C1 C2 C5 -88(3) . .
O2 C1 C2 C5 91(2) . .
O1 C1 C2 C5' 88(3) . .
O2 C1 C2 C5' -94(3) . .
Pd2 O4 C6 O3 1(3) . .
Pd2 O4 C6 C7 -174.9(13) . .
Pd1 O3 C6 O4 1(3) . .
Pd1 O3 C6 C7 177.7(13) . .
O4 C6 C7 C8 -48(2) . .
O3 C6 C7 C8 135.3(19) . .
O4 C6 C7 C10 -173.3(18) . .
O3 C6 C7 C10 10(3) . .
O4 C6 C7 C9 69(2) . .
O3 C6 C7 C9 -108(2) . .
Pd1 O5 C11 O5 1(4) . 7_565
Pd1 O5 C11 C12 179.7(17) . .
O5 C11 C12 C15 -4(4) 7_565 .
O5 C11 C12 C15 177(3) . .
O5 C11 C12 C15 -177(3) 7_565 7_565
O5 C11 C12 C15 4(4) . 7_565
O5 C11 C12 C14 -56(3) 7_565 7_565
O5 C11 C12 C14 125(3) . 7_565
O5 C11 C12 C14 -125(3) 7_565 .
O5 C11 C12 C14 56(3) . .
O5 C11 C12 C13 118(2) 7_565 .
O5 C11 C12 C13 -61(3) . .
O5 C11 C12 C13 61(3) 7_565 7_565
O5 C11 C12 C13 -118(2) . 7_565
C11 C12 C13 C13 -99.6(15) . 7_565
C15 C12 C13 C13 24.8(18) . 7_565
C15 C12 C13 C13 152.9(18) 7_565 7_565
C14 C12 C13 C13 71(4) 7_565 7_565
C14 C12 C13 C13 145(2) . 7_565
C11 C12 C13 C15 108(2) . 7_565
C15 C12 C13 C15 -128(3) . 7_565
C14 C12 C13 C15 -82(5) 7_565 7_565
C14 C12 C13 C15 -8(3) . 7_565
C13 C12 C13 C15 -152.9(18) 7_565 7_565
C11 C12 C14 C15 -107(2) . 7_565
C15 C12 C14 C15 129(4) . 7_565
C14 C12 C14 C15 152(2) 7_565 7_565
C13 C12 C14 C15 9(3) . 7_565
C13 C12 C14 C15 63(5) 7_565 7_565
C11 C12 C14 C14 101.0(19) . 7_565
C15 C12 C14 C14 -22.6(19) . 7_565
C15 C12 C14 C14 -152(2) 7_565 7_565
C13 C12 C14 C14 -143(3) . 7_565
C13 C12 C14 C14 -89(4) 7_565 7_565
C11 C12 C15 C14 -92(3) . 7_565
C15 C12 C15 C14 80(6) 7_565 7_565
C14 C12 C15 C14 28(3) . 7_565
C13 C12 C15 C14 147(3) . 7_565
C13 C12 C15 C14 171(3) 7_565 7_565
C11 C12 C15 C13 98(3) . 7_565
C15 C12 C15 C13 -90(6) 7_565 7_565
C14 C12 C15 C13 -171(3) 7_565 7_565
C14 C12 C15 C13 -143(3) . 7_565
C13 C12 C15 C13 -23(2) . 7_565
Pd1 O6 C16 O6 6(4) . 7_565
Pd1 O6 C16 C17 -178.2(15) . .
O6 C16 C17 C18 57(3) 7_565 7_565
O6 C16 C17 C18 -119(2) . 7_565
O6 C16 C17 C18 119(2) 7_565 .
O6 C16 C17 C18 -57(3) . .
O6 C16 C17 C19 -122(2) 7_565 .
O6 C16 C17 C19 61(3) . .
O6 C16 C17 C19 -61(3) 7_565 7_565
O6 C16 C17 C19 122(2) . 7_565
O6 C16 C17 C20 -4(4) 7_565 .
O6 C16 C17 C20 180(3) . .
O6 C16 C17 C20 -180(3) 7_565 7_565
O6 C16 C17 C20 4(4) . 7_565
C16 C17 C18 C20 105(2) . 7_565
C18 C17 C18 C20 -153(2) 7_565 7_565
C19 C17 C18 C20 -9(3) . 7_565
C19 C17 C18 C20 -74(5) 7_565 7_565
C20 C17 C18 C20 -130(4) . 7_565
C16 C17 C18 C18 -101.5(17) . 7_565
C19 C17 C18 C18 145(3) . 7_565
C19 C17 C18 C18 79(4) 7_565 7_565
C20 C17 C18 C18 23.5(18) . 7_565
C20 C17 C18 C18 153(2) 7_565 7_565
C16 C17 C19 C20 -109(2) . 7_565
C18 C17 C19 C20 71(5) 7_565 7_565
C18 C17 C19 C20 9(3) . 7_565
C19 C17 C19 C20 153(2) 7_565 7_565
C20 C17 C19 C20 130(4) . 7_565
C16 C17 C19 C19 98.0(15) . 7_565
C18 C17 C19 C19 -82(4) 7_565 7_565
C18 C17 C19 C19 -144(3) . 7_565
C20 C17 C19 C19 -23.2(17) . 7_565
C20 C17 C19 C19 -153(2) 7_565 7_565
C16 C17 C20 C19 -91(3) . 7_565
C18 C17 C20 C19 170(3) 7_565 7_565
C18 C17 C20 C19 146(3) . 7_565
C19 C17 C20 C19 25(2) . 7_565
C20 C17 C20 C19 84(5) 7_565 7_565
C16 C17 C20 C18 99(3) . 7_565
C18 C17 C20 C18 -24(2) . 7_565
C19 C17 C20 C18 -146(3) . 7_565
C19 C17 C20 C18 -170(3) 7_565 7_565
C20 C17 C20 C18 -86(5) 7_565 7_565
