#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/75/2207514.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207514
loop_
_publ_author_name
'Bolte, Michael'
'Rivas Nass, Andreas'
'Hashmi, A. Stephen K.'
_publ_section_title
;Bis{μ-dimethyl
 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-dimethylcyclopropane-1,2-dicarboxylato(2--)}bis[(triphenylphosphine)palladium(II)]
 acetone solvate
;
_journal_coeditor_code           CV6607
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2677
_journal_page_last               m2679
_journal_paper_doi               10.1107/S1600536805037839
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd2 (C18 H22 O9)2 (C18 H15 P)2], C3 H6 O'
_chemical_formula_moiety         'C72 H74 O18 P2 Pd2, C3 H6 O'
_chemical_formula_sum            'C75 H80 O19 P2 Pd2'
_chemical_formula_weight         1560.13
_chemical_name_systematic
;
Bis{μ-dimethyl 1-[1-methoxycarbonyl-3-(methoxyoxalyl)-2-methylpropenyl]-3,3-
dimethylcyclopropane-1,2-
dicarboxylato(2-)}bis[(triphenylphosphine)palladium(II)] acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.4460(10)
_cell_angle_beta                 102.7900(10)
_cell_angle_gamma                105.3920(10)
_cell_formula_units_Z            1
_cell_length_a                   9.7819(3)
_cell_length_b                   13.3852(3)
_cell_length_c                   14.4710(4)
_cell_measurement_reflns_used    6723
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      3.5
_cell_volume                     1738.31(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL-97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens CCD three-circle diffractometer'
_diffrn_measurement_method       ω
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20136
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  900
_diffrn_standards_number         182
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.969
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0589
_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)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                3804
_reflns_number_total             6752
_reflns_threshold_expression     I>2s(I)
_cod_data_source_file            cv6607.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2207514
_cod_database_fobs_code          2207514
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 0.59857(6) 0.63610(3) 0.66082(3) 0.03901(18) Uani d . 1 . . Pd
C1 0.5813(6) 0.6924(4) 0.5203(4) 0.0337(14) Uani d . 1 . . C
H1 0.5302 0.7479 0.5224 0.040 Uiso calc R 1 . . H
C11 0.4812(7) 0.5977(4) 0.4599(4) 0.0348(14) Uani d . 1 . . C
O11 0.5149(4) 0.5270(3) 0.4098(3) 0.0385(10) Uani d . 1 . . O
C12 0.3148(7) 0.5720(5) 0.4543(4) 0.0397(15) Uani d . 1 . . C
O12 0.2266(5) 0.4838(3) 0.4190(3) 0.0477(11) Uani d . 1 . . O
O13 0.2795(5) 0.6563(3) 0.4882(3) 0.0536(12) Uani d . 1 . . O
C14 0.1266(8) 0.6376(6) 0.4833(6) 0.070(2) Uani d . 1 . . C
H14A 0.1111 0.7042 0.5098 0.104 Uiso calc R 1 . . H
H14B 0.0966 0.5850 0.5213 0.104 Uiso calc R 1 . . H
H14C 0.0676 0.6109 0.4155 0.104 Uiso calc R 1 . . H
C2 0.7320(7) 0.7419(4) 0.5172(4) 0.0361(14) Uani d . 1 . . C
C21 0.7802(7) 0.6934(5) 0.4341(4) 0.0439(15) Uani d . 1 . . C
H21A 0.8719 0.7425 0.4301 0.066 Uiso calc R 1 . . H
H21B 0.7034 0.6798 0.3732 0.066 Uiso calc R 1 . . H
H21C 0.7965 0.6264 0.4448 0.066 Uiso calc R 1 . . H
C3 0.8192(7) 0.8279(4) 0.5871(4) 0.0411(15) Uani d . 1 . . C
C31 0.9667(7) 0.8929(5) 0.5882(5) 0.0437(16) Uani d . 1 . . C
O31 1.0426(5) 0.8696(4) 0.5379(4) 0.0650(13) Uani d . 1 . . O
O32 1.0128(5) 0.9851(3) 0.6523(3) 0.0559(12) Uani d . 1 . . O
C33 1.1503(8) 1.0574(5) 0.6591(5) 0.067(2) Uani d . 1 . . C
H33A 1.1690 1.1213 0.7088 0.101 Uiso calc R 1 . . H
H33B 1.1497 1.0768 0.5963 0.101 Uiso calc R 1 . . H
H33C 1.2279 1.0246 0.6768 0.101 Uiso calc R 1 . . H
C4 0.7649(7) 0.8701(4) 0.6707(4) 0.0414(15) Uani d . 1 . . C
C41 0.7265(8) 0.9711(5) 0.6644(5) 0.0486(17) Uani d . 1 . . C
O41 0.7098(6) 1.0303(3) 0.7284(3) 0.0707(15) Uani d . 1 . . O
O42 0.7043(5) 0.9866(3) 0.5732(3) 0.0578(13) Uani d . 1 . . O
C43 0.6735(9) 1.0838(5) 0.5598(5) 0.073(2) Uani d . 1 . . C
H43A 0.6587 1.0875 0.4913 0.109 Uiso calc R 1 . . H
H43B 0.7567 1.1446 0.5999 0.109 Uiso calc R 1 . . H
H43C 0.5842 1.0855 0.5793 0.109 Uiso calc R 1 . . H
C5 0.6764(7) 0.7948(4) 0.7220(4) 0.0382(14) Uani d . 1 . . C
C51 0.5547(7) 0.8268(4) 0.7536(5) 0.0442(16) Uani d . 1 . . C
O51 0.5436(5) 0.8421(3) 0.8363(3) 0.0537(12) Uani d . 1 . . O
O52 0.4498(5) 0.8303(3) 0.6775(3) 0.0533(12) Uani d . 1 . . O
C53 0.3323(9) 0.8595(6) 0.7040(5) 0.075(2) Uani d . 1 . . C
H53A 0.2603 0.8608 0.6455 0.113 Uiso calc R 1 . . H
H53B 0.3709 0.9301 0.7473 0.113 Uiso calc R 1 . . H
H53C 0.2845 0.8077 0.7375 0.113 Uiso calc R 1 . . H
C6 0.8323(7) 0.8532(5) 0.7721(4) 0.0455(16) Uani d . 1 . . C
C61 0.8842(8) 0.9422(5) 0.8632(5) 0.0606(19) Uani d . 1 . . C
H61A 0.9922 0.9690 0.8829 0.091 Uiso calc R 1 . . H
H61B 0.8494 0.9147 0.9157 0.091 Uiso calc R 1 . . H
H61C 0.8445 1.0000 0.8493 0.091 Uiso calc R 1 . . H
C62 0.9386(7) 0.7884(5) 0.7749(4) 0.0490(17) Uani d . 1 . . C
H62A 1.0387 0.8344 0.8094 0.073 Uiso calc R 1 . . H
H62B 0.9358 0.7578 0.7084 0.073 Uiso calc R 1 . . H
H62C 0.9099 0.7311 0.8086 0.073 Uiso calc R 1 . . H
P1 0.59014(19) 0.58786(12) 0.80772(11) 0.0392(4) Uani d . 1 . . P
C111 0.7264(7) 0.6534(4) 0.9255(4) 0.0394(15) Uani d . 1 . . C
C112 0.7284(8) 0.7464(5) 0.9804(5) 0.0588(19) Uani d . 1 . . C
H112 0.6561 0.7786 0.9563 0.071 Uiso calc R 1 . . H
C113 0.8285(8) 0.7955(5) 1.0677(5) 0.062(2) Uani d . 1 . . C
H113 0.8231 0.8588 1.1040 0.075 Uiso calc R 1 . . H
C114 0.9356(8) 0.7537(5) 1.1026(5) 0.062(2) Uani d . 1 . . C
H114 1.0075 0.7884 1.1627 0.074 Uiso calc R 1 . . H
C115 0.9397(9) 0.6622(7) 1.0514(5) 0.080(3) Uani d . 1 . . C
H115 1.0157 0.6329 1.0748 0.095 Uiso calc R 1 . . H
C116 0.8324(8) 0.6107(6) 0.9641(5) 0.065(2) Uani d . 1 . . C
H116 0.8330 0.5442 0.9307 0.078 Uiso calc R 1 . . H
C121 0.5870(7) 0.4489(5) 0.7983(4) 0.0432(15) Uani d . 1 . . C
C122 0.4814(8) 0.3738(5) 0.8231(4) 0.0489(17) Uani d . 1 . . C
H122 0.4036 0.3919 0.8437 0.059 Uiso calc R 1 . . H
C123 0.4916(9) 0.2696(5) 0.8173(5) 0.064(2) Uani d . 1 . . C
H123 0.4219 0.2185 0.8365 0.076 Uiso calc R 1 . . H
C124 0.5965(9) 0.2419(6) 0.7855(5) 0.064(2) Uani d . 1 . . C
H124 0.5993 0.1710 0.7803 0.077 Uiso calc R 1 . . H
C125 0.7010(9) 0.3155(6) 0.7601(5) 0.061(2) Uani d . 1 . . C
H125 0.7763 0.2955 0.7378 0.073 Uiso calc R 1 . . H
C126 0.6965(7) 0.4181(5) 0.7670(4) 0.0468(16) Uani d . 1 . . C
H126 0.7698 0.4687 0.7500 0.056 Uiso calc R 1 . . H
C131 0.4118(7) 0.5892(4) 0.8272(4) 0.0418(15) Uani d . 1 . . C
C132 0.2952(7) 0.5787(5) 0.7461(5) 0.0516(17) Uani d . 1 . . C
H132 0.3094 0.5690 0.6830 0.062 Uiso calc R 1 . . H
C133 0.1624(8) 0.5823(6) 0.7574(5) 0.0608(19) Uani d . 1 . . C
H133 0.0836 0.5739 0.7020 0.073 Uiso calc R 1 . . H
C134 0.1416(8) 0.5980(6) 0.8486(6) 0.068(2) Uani d . 1 . . C
H134 0.0490 0.6018 0.8563 0.082 Uiso calc R 1 . . H
C135 0.2534(9) 0.6081(7) 0.9280(6) 0.073(2) Uani d . 1 . . C
H135 0.2392 0.6196 0.9911 0.088 Uiso calc R 1 . . H
C136 0.3855(8) 0.6016(6) 0.9168(5) 0.0598(19) Uani d . 1 . . C
H136 0.4614 0.6058 0.9724 0.072 Uiso calc R 1 . . H
O1L 0.6320(16) 0.9554(9) 1.0967(9) 0.108(4) Uani d P 0.50 . . O
C1L 0.561(2) 0.9914(12) 1.0396(10) 0.064(4) Uani d P 0.50 . . C
C2L 0.3886(12) 0.9276(7) 1.0044(7) 0.102(3) Uani d . 1 . . C
H2LA 0.3354 0.9603 0.9585 0.152 Uiso d PR 0.50 A 1 H
H2LB 0.3751 0.8542 0.9733 0.152 Uiso d PR 0.50 A 1 H
H2LC 0.3498 0.9279 1.0615 0.152 Uiso d PR 0.50 A 1 H
H2LD 0.2820 0.8949 0.9765 0.152 Uiso d PR 0.50 A 2 H
H2LE 0.4385 0.8740 0.9945 0.152 Uiso d PR 0.50 A 2 H
H2LF 0.4092 0.9560 1.0743 0.152 Uiso d PR 0.50 A 2 H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Pd1 O11 . 2_666 171.4(2) y
C5 Pd1 C1 . . 83.4(2) y
O11 Pd1 C1 2_666 . 93.94(16) y
C5 Pd1 P1 . . 93.60(16) y
O11 Pd1 P1 2_666 . 87.95(10) y
C1 Pd1 P1 . . 172.04(16) y
C11 C1 C2 . . 126.7(5) ?
C11 C1 Pd1 . . 96.7(3) ?
C2 C1 Pd1 . . 106.6(3) ?
C11 C1 H1 . . 108.4 ?
C2 C1 H1 . . 108.4 ?
Pd1 C1 H1 . . 108.4 ?
O11 C11 C1 . . 125.4(6) ?
O11 C11 C12 . . 115.2(5) ?
C1 C11 C12 . . 119.4(5) ?
C11 O11 Pd1 . 2_666 133.8(4) ?
O12 C12 O13 . . 124.3(6) ?
O12 C12 C11 . . 122.7(5) ?
O13 C12 C11 . . 112.9(5) ?
C12 O13 C14 . . 115.3(5) ?
O13 C14 H14A . . 109.5 ?
O13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
O13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C3 C2 C1 . . 119.1(5) ?
C3 C2 C21 . . 123.9(6) ?
C1 C2 C21 . . 117.0(5) ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C2 C3 C31 . . 125.4(6) ?
C2 C3 C4 . . 121.0(6) ?
C31 C3 C4 . . 113.5(5) ?
O31 C31 O32 . . 121.2(6) ?
O31 C31 C3 . . 126.5(6) ?
O32 C31 C3 . . 112.3(6) ?
C31 O32 C33 . . 118.8(5) ?
O32 C33 H33A . . 109.5 ?
O32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
O32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C41 C4 C3 . . 114.7(5) ?
C41 C4 C5 . . 115.9(5) ?
C3 C4 C5 . . 121.3(5) ?
C41 C4 C6 . . 118.4(5) ?
C3 C4 C6 . . 117.4(5) ?
C5 C4 C6 . . 57.2(4) ?
O41 C41 O42 . . 121.7(6) ?
O41 C41 C4 . . 127.1(6) ?
O42 C41 C4 . . 111.1(5) ?
C41 O42 C43 . . 115.7(5) ?
O42 C43 H43A . . 109.5 ?
O42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
O42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
C6 C5 C51 . . 120.8(5) ?
C6 C5 C4 . . 61.8(4) ?
C51 C5 C4 . . 116.3(5) ?
C6 C5 Pd1 . . 124.3(4) ?
C51 C5 Pd1 . . 108.0(4) ?
C4 C5 Pd1 . . 118.7(4) ?
O51 C51 O52 . . 122.1(6) ?
O51 C51 C5 . . 126.1(6) ?
O52 C51 C5 . . 111.7(5) ?
C51 O52 C53 . . 113.6(5) ?
O52 C53 H53A . . 109.5 ?
O52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
O52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C5 C6 C62 . . 116.0(5) ?
C5 C6 C61 . . 124.3(6) ?
C62 C6 C61 . . 110.5(5) ?
C5 C6 C4 . . 61.1(4) ?
C62 C6 C4 . . 115.2(5) ?
C61 C6 C4 . . 121.9(5) ?
C6 C61 H61A . . 109.5 ?
C6 C61 H61B . . 109.5 ?
H61A C61 H61B . . 109.5 ?
C6 C61 H61C . . 109.5 ?
H61A C61 H61C . . 109.5 ?
H61B C61 H61C . . 109.5 ?
C6 C62 H62A . . 109.5 ?
C6 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C6 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C131 P1 C121 . . 104.7(3) ?
C131 P1 C111 . . 105.4(3) ?
C121 P1 C111 . . 102.0(3) ?
C131 P1 Pd1 . . 107.51(19) ?
C121 P1 Pd1 . . 109.84(19) ?
C111 P1 Pd1 . . 125.6(2) ?
C116 C111 C112 . . 115.6(6) ?
C116 C111 P1 . . 121.4(5) ?
C112 C111 P1 . . 123.0(5) ?
C113 C112 C111 . . 123.5(7) ?
C113 C112 H112 . . 118.3 ?
C111 C112 H112 . . 118.3 ?
C114 C113 C112 . . 119.7(7) ?
C114 C113 H113 . . 120.1 ?
C112 C113 H113 . . 120.1 ?
C115 C114 C113 . . 119.5(7) ?
C115 C114 H114 . . 120.3 ?
C113 C114 H114 . . 120.3 ?
C114 C115 C116 . . 120.0(7) ?
C114 C115 H115 . . 120.0 ?
C116 C115 H115 . . 120.0 ?
C111 C116 C115 . . 121.7(7) ?
C111 C116 H116 . . 119.2 ?
C115 C116 H116 . . 119.2 ?
C126 C121 C122 . . 118.4(6) ?
C126 C121 P1 . . 118.7(5) ?
C122 C121 P1 . . 122.9(5) ?
C121 C122 C123 . . 118.8(7) ?
C121 C122 H122 . . 120.6 ?
C123 C122 H122 . . 120.6 ?
C124 C123 C122 . . 121.4(7) ?
C124 C123 H123 . . 119.3 ?
C122 C123 H123 . . 119.3 ?
C123 C124 C125 . . 120.3(7) ?
C123 C124 H124 . . 119.9 ?
C125 C124 H124 . . 119.9 ?
C124 C125 C126 . . 119.9(7) ?
C124 C125 H125 . . 120.0 ?
C126 C125 H125 . . 120.0 ?
C125 C126 C121 . . 121.2(7) ?
C125 C126 H126 . . 119.4 ?
C121 C126 H126 . . 119.4 ?
C136 C131 C132 . . 117.7(6) ?
C136 C131 P1 . . 123.9(5) ?
C132 C131 P1 . . 118.4(5) ?
C133 C132 C131 . . 120.5(6) ?
C133 C132 H132 . . 119.8 ?
C131 C132 H132 . . 119.8 ?
C132 C133 C134 . . 120.2(7) ?
C132 C133 H133 . . 119.9 ?
C134 C133 H133 . . 119.9 ?
C135 C134 C133 . . 120.1(7) ?
C135 C134 H134 . . 119.9 ?
C133 C134 H134 . . 119.9 ?
C134 C135 C136 . . 119.9(7) ?
C134 C135 H135 . . 120.1 ?
C136 C135 H135 . . 120.1 ?
C135 C136 C131 . . 121.6(7) ?
C135 C136 H136 . . 119.2 ?
C131 C136 H136 . . 119.2 ?
O1L C1L C2L . 2_677 127.7(18) ?
O1L C1L C1L . 2_677 165(2) ?
C2L C1L C1L 2_677 2_677 65.9(12) ?
O1L C1L C2L . . 114.3(15) ?
C2L C1L C2L 2_677 . 117.7(12) ?
C1L C1L C2L 2_677 . 51.8(11) ?
C1L C2L C1L 2_677 . 62.3(12) ?
C1L C2L H2LA 2_677 . 49.2 ?
C1L C2L H2LA . . 111.1 ?
C1L C2L H2LB 2_677 . 119.7 ?
C1L C2L H2LB . . 109.0 ?
H2LA C2L H2LB . . 109.6 ?
C1L C2L H2LC 2_677 . 130.5 ?
C1L C2L H2LC . . 108.5 ?
H2LA C2L H2LC . . 109.3 ?
H2LB C2L H2LC . . 109.3 ?
C1L C2L H2LD 2_677 . 109.8 ?
C1L C2L H2LE 2_677 . 109.6 ?
H2LD C2L H2LE . . 109.5 ?
C1L C2L H2LF 2_677 . 109.4 ?
H2LD C2L H2LF . . 109.2 ?
H2LE C2L H2LF . . 109.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C5 . 2.041(6) y
Pd1 O11 2_666 2.144(4) y
Pd1 C1 . 2.257(5) y
Pd1 P1 . 2.3228(16) y
C1 C11 . 1.403(7) ?
C1 C2 . 1.460(8) ?
C1 H1 . 1.0000 ?
C11 O11 . 1.264(6) ?
C11 C12 . 1.552(9) ?
O11 Pd1 2_666 2.144(4) ?
C12 O12 . 1.220(6) ?
C12 O13 . 1.324(7) ?
O13 C14 . 1.433(8) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C2 C3 . 1.353(8) ?
C2 C21 . 1.509(8) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C3 C31 . 1.469(8) ?
C3 C4 . 1.519(8) ?
C31 O31 . 1.213(7) ?
C31 O32 . 1.330(7) ?
O32 C33 . 1.407(8) ?
C33 H33A . 0.9800 ?
C33 H33B . 0.9800 ?
C33 H33C . 0.9800 ?
C4 C41 . 1.506(8) ?
C4 C5 . 1.535(8) ?
C4 C6 . 1.546(8) ?
C41 O41 . 1.197(7) ?
C41 O42 . 1.345(7) ?
O42 C43 . 1.442(7) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
C5 C6 . 1.474(8) ?
C5 C51 . 1.505(9) ?
C51 O51 . 1.218(7) ?
C51 O52 . 1.344(7) ?
O52 C53 . 1.418(8) ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C6 C62 . 1.519(8) ?
C6 C61 . 1.528(8) ?
C61 H61A . 0.9800 ?
C61 H61B . 0.9800 ?
C61 H61C . 0.9800 ?
C62 H62A . 0.9800 ?
C62 H62B . 0.9800 ?
C62 H62C . 0.9800 ?
P1 C131 . 1.832(6) ?
P1 C121 . 1.836(6) ?
P1 C111 . 1.839(6) ?
C111 C116 . 1.366(8) ?
C111 C112 . 1.369(8) ?
C112 C113 . 1.362(9) ?
C112 H112 . 0.9500 ?
C113 C114 . 1.351(9) ?
C113 H113 . 0.9500 ?
C114 C115 . 1.350(9) ?
C114 H114 . 0.9500 ?
C115 C116 . 1.395(9) ?
C115 H115 . 0.9500 ?
C116 H116 . 0.9500 ?
C121 C126 . 1.385(8) ?
C121 C122 . 1.388(9) ?
C122 C123 . 1.415(8) ?
C122 H122 . 0.9500 ?
C123 C124 . 1.328(10) ?
C123 H123 . 0.9500 ?
C124 C125 . 1.374(10) ?
C124 H124 . 0.9500 ?
C125 C126 . 1.375(8) ?
C125 H125 . 0.9500 ?
C126 H126 . 0.9500 ?
C131 C136 . 1.371(8) ?
C131 C132 . 1.404(8) ?
C132 C133 . 1.357(9) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.374(10) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.362(10) ?
C134 H134 . 0.9500 ?
C135 C136 . 1.361(9) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
O1L C1L . 1.201(16) ?
C1L C2L 2_677 1.374(18) ?
C1L C1L 2_677 1.55(3) ?
C1L C2L . 1.597(18) ?
C2L C1L 2_677 1.374(18) ?
C2L H2LA . 0.9791 ?
C2L H2LB . 0.9793 ?
C2L H2LC . 0.9827 ?
C2L H2LD . 0.9808 ?
C2L H2LE . 0.9791 ?
C2L H2LF . 0.9820 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C113 H113 O1L . 0.95 2.53 3.275(14) 135.2
C123 H123 O1L 2_667 0.95 2.62 3.452(13) 146.5
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5 Pd1 C1 C11 . . -160.7(4)
O11 Pd1 C1 C11 2_666 . 11.0(4)
C5 Pd1 C1 C2 . . 67.8(4)
O11 Pd1 C1 C2 2_666 . -120.5(4)
C2 C1 C11 O11 . . 18.5(8)
Pd1 C1 C11 O11 . . -98.0(5)
C2 C1 C11 C12 . . -163.7(5)
Pd1 C1 C11 C12 . . 79.7(5)
C1 C11 O11 Pd1 . 2_666 163.3(4)
C12 C11 O11 Pd1 . 2_666 -14.5(7)
O11 C11 C12 O12 . . 12.6(8)
C1 C11 C12 O12 . . -165.4(5)
O11 C11 C12 O13 . . -165.1(5)
C1 C11 C12 O13 . . 17.0(7)
O12 C12 O13 C14 . . 1.4(9)
C11 C12 O13 C14 . . 179.0(5)
C11 C1 C2 C3 . . -173.4(5)
Pd1 C1 C2 C3 . . -61.4(5)
C11 C1 C2 C21 . . 7.2(8)
Pd1 C1 C2 C21 . . 119.2(4)
C1 C2 C3 C31 . . -173.2(5)
C21 C2 C3 C31 . . 6.2(9)
C1 C2 C3 C4 . . 2.9(8)
C21 C2 C3 C4 . . -177.8(5)
C2 C3 C31 O31 . . -14.1(10)
C4 C3 C31 O31 . . 169.6(6)
C2 C3 C31 O32 . . 165.5(5)
C4 C3 C31 O32 . . -10.8(7)
O31 C31 O32 C33 . . 1.8(9)
C3 C31 O32 C33 . . -177.8(5)
C2 C3 C4 C41 . . -105.7(6)
C31 C3 C4 C41 . . 70.7(7)
C2 C3 C4 C5 . . 41.8(8)
C31 C3 C4 C5 . . -141.7(6)
C2 C3 C4 C6 . . 108.3(6)
C31 C3 C4 C6 . . -75.2(6)
C3 C4 C41 O41 . . -164.1(7)
C5 C4 C41 O41 . . 46.5(10)
C6 C4 C41 O41 . . -18.5(11)
C3 C4 C41 O42 . . 19.1(8)
C5 C4 C41 O42 . . -130.3(6)
C6 C4 C41 O42 . . 164.7(5)
O41 C41 O42 C43 . . 5.8(10)
C4 C41 O42 C43 . . -177.2(6)
C41 C4 C5 C6 . . -108.4(6)
C3 C4 C5 C6 . . 104.4(6)
C41 C4 C5 C51 . . 4.2(8)
C3 C4 C5 C51 . . -143.0(6)
C6 C4 C5 C51 . . 112.6(6)
C41 C4 C5 Pd1 . . 135.8(5)
C3 C4 C5 Pd1 . . -11.3(7)
C6 C4 C5 Pd1 . . -115.8(5)
C1 Pd1 C5 C6 . . -106.2(5)
P1 Pd1 C5 C6 . . 81.2(5)
C1 Pd1 C5 C51 . . 102.8(4)
P1 Pd1 C5 C51 . . -69.8(4)
C1 Pd1 C5 C4 . . -32.4(5)
P1 Pd1 C5 C4 . . 155.0(4)
C6 C5 C51 O51 . . -50.2(8)
C4 C5 C51 O51 . . -121.5(6)
Pd1 C5 C51 O51 . . 102.0(6)
C6 C5 C51 O52 . . 134.1(5)
C4 C5 C51 O52 . . 62.8(6)
Pd1 C5 C51 O52 . . -73.7(5)
O51 C51 O52 C53 . . 3.7(8)
C5 C51 O52 C53 . . 179.6(5)
C51 C5 C6 C62 . . 148.9(5)
C4 C5 C6 C62 . . -105.8(6)
Pd1 C5 C6 C62 . . 1.4(7)
C51 C5 C6 C61 . . 5.4(9)
C4 C5 C6 C61 . . 110.8(6)
Pd1 C5 C6 C61 . . -142.1(5)
C51 C5 C6 C4 . . -105.3(6)
Pd1 C5 C6 C4 . . 107.1(5)
C41 C4 C6 C5 . . 104.0(6)
C3 C4 C6 C5 . . -111.2(6)
C41 C4 C6 C62 . . -148.9(6)
C3 C4 C6 C62 . . -4.2(8)
C5 C4 C6 C62 . . 107.0(6)
C41 C4 C6 C61 . . -10.4(9)
C3 C4 C6 C61 . . 134.3(6)
C5 C4 C6 C61 . . -114.5(7)
C5 Pd1 P1 C131 . . 86.5(3)
O11 Pd1 P1 C131 2_666 . -85.0(2)
C5 Pd1 P1 C121 . . -160.1(3)
O11 Pd1 P1 C121 2_666 . 28.4(2)
C5 Pd1 P1 C111 . . -38.1(3)
O11 Pd1 P1 C111 2_666 . 150.4(3)
C131 P1 C111 C116 . . 133.3(6)
C121 P1 C111 C116 . . 24.1(6)
Pd1 P1 C111 C116 . . -101.3(5)
C131 P1 C111 C112 . . -46.2(6)
C121 P1 C111 C112 . . -155.3(6)
Pd1 P1 C111 C112 . . 79.3(6)
C116 C111 C112 C113 . . 0.4(10)
P1 C111 C112 C113 . . 179.8(6)
C111 C112 C113 C114 . . 2.1(12)
C112 C113 C114 C115 . . -1.7(12)
C113 C114 C115 C116 . . -1.1(13)
C112 C111 C116 C115 . . -3.3(11)
P1 C111 C116 C115 . . 177.3(6)
C114 C115 C116 C111 . . 3.7(13)
C131 P1 C121 C126 . . 169.2(5)
C111 P1 C121 C126 . . -81.1(5)
Pd1 P1 C121 C126 . . 54.0(5)
C131 P1 C121 C122 . . -12.2(6)
C111 P1 C121 C122 . . 97.4(5)
Pd1 P1 C121 C122 . . -127.4(5)
C126 C121 C122 C123 . . 1.2(9)
P1 C121 C122 C123 . . -177.4(5)
C121 C122 C123 C124 . . -2.4(10)
C122 C123 C124 C125 . . 2.0(11)
C123 C124 C125 C126 . . -0.4(11)
C124 C125 C126 C121 . . -0.7(10)
C122 C121 C126 C125 . . 0.3(9)
P1 C121 C126 C125 . . 178.9(5)
C121 P1 C131 C136 . . 86.8(6)
C111 P1 C131 C136 . . -20.4(6)
Pd1 P1 C131 C136 . . -156.4(5)
C121 P1 C131 C132 . . -94.2(5)
C111 P1 C131 C132 . . 158.6(5)
Pd1 P1 C131 C132 . . 22.6(5)
C136 C131 C132 C133 . . 0.9(10)
P1 C131 C132 C133 . . -178.2(5)
C131 C132 C133 C134 . . 1.1(11)
C132 C133 C134 C135 . . -1.2(12)
C133 C134 C135 C136 . . -0.6(12)
C134 C135 C136 C131 . . 2.6(12)
C132 C131 C136 C135 . . -2.7(10)
P1 C131 C136 C135 . . 176.2(6)
O1L C1L C2L C1L . 2_677 -174(2)
C2L C1L C2L C1L 2_677 2_677 -0.004(2)
