#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012820.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_2012820
loop_
_publ_author_name
'Pérez, José'
'García, Luis'
'Serrano, Jose Luis'
'Pérez, Eduardo'
'Sánchez, Gregorio'
'Vives, Jorge'
_publ_section_title
;Bis(tetra-n-butylammonium) di-μ-chloro-bis[(tetramethyl
 buta-1,3-diene-1,2,3,4-tetracarboxylato-κ²C¹,C⁴)palladium]
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m404
_journal_page_last               m406
_journal_paper_doi               10.1107/S0108270102009642
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C16 H36 N)2 [Pd2 (C12 H12 O8)2 Cl2]'
_chemical_formula_moiety         '2C16 H36 N 1+ , C24 H24 Cl2 O16 Pd2 2-'
_chemical_formula_sum            'C56 H96 Cl2 N2 O16 Pd2'
_chemical_formula_weight         1337.05
_chemical_name_systematic
;
Bis(tetra-n-butylammonium) di-μ-chloro-bis[(tetramethyl
buta-1,3-diene-1,2,3,4-tetracarboxylato-κ²C¹,C⁴)palladium(0)]
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_cell_angle_alpha                95.929(5)
_cell_angle_beta                 106.777(5)
_cell_angle_gamma                104.100(5)
_cell_formula_units_Z            1
_cell_length_a                   9.5024(6)
_cell_length_b                   12.6678(7)
_cell_length_c                   14.6370(10)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      9.75
_cell_volume                     1607.25(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11249
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        4.3
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0286P)²+0.2945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.054
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                5057
_reflns_number_total             5644
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ln1139.cif
_cod_data_source_block           I
_cod_database_code               2012820
_cod_database_fobs_code          2012820
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 0.341355(17) 0.409571(12) 0.407262(10) 0.02387(6) Uani d . 1 . . Pd
Cl1 0.47927(6) 0.40997(4) 0.57353(3) 0.03337(12) Uani d . 1 . . Cl
C4 0.2249(2) 0.39908(16) 0.26774(13) 0.0262(4) Uani d . 1 . . C
C1 0.1965(2) 0.25730(16) 0.37886(13) 0.0263(4) Uani d . 1 . . C
O4 -0.04187(16) 0.03752(12) 0.28919(11) 0.0382(3) Uani d . 1 . . O
O2 0.28426(16) 0.11963(12) 0.46152(10) 0.0334(3) Uani d . 1 . . O
O7 0.38614(17) 0.49555(12) 0.19327(10) 0.0370(3) Uani d . 1 . . O
O6 -0.13533(17) 0.23134(15) 0.10813(12) 0.0516(4) Uani d . 1 . . O
O3 0.03675(18) 0.06776(12) 0.16151(10) 0.0424(4) Uani d . 1 . . O
O8 0.20414(19) 0.56965(13) 0.21534(11) 0.0466(4) Uani d . 1 . . O
O5 0.04985(17) 0.34095(13) 0.06528(10) 0.0401(4) Uani d . 1 . . O
N1 0.35422(17) 0.77880(13) 0.66800(11) 0.0268(3) Uani d . 1 . . N
O1 0.13103(18) 0.20452(14) 0.51231(11) 0.0444(4) Uani d . 1 . . O
C15 0.6339(2) 0.75879(19) 0.91192(15) 0.0359(5) Uani d . 1 . . C
H15A 0.7029 0.73 0.8834 0.043 Uiso calc R 1 . . H
H15B 0.6779 0.8402 0.9319 0.043 Uiso calc R 1 . . H
C8 0.2641(2) 0.49638(17) 0.22220(13) 0.0313(5) Uani d . 1 . . C
C13 0.4952(2) 0.76333(17) 0.74026(14) 0.0288(4) Uani d . 1 . . C
H13A 0.5797 0.8329 0.7561 0.035 Uiso calc R 1 . . H
H13B 0.5269 0.7046 0.7083 0.035 Uiso calc R 1 . . H
C2 0.1042(2) 0.21948(17) 0.28586(13) 0.0274(4) Uani d . 1 . . C
C25 0.3234(2) 0.88474(17) 0.70531(15) 0.0336(5) Uani d . 1 . . C
H25A 0.2219 0.8865 0.6633 0.04 Uiso calc R 1 . . H
H25B 0.3177 0.8823 0.7716 0.04 Uiso calc R 1 . . H
C17 0.2130(2) 0.68430(16) 0.65572(15) 0.0308(4) Uani d . 1 . . C
H17A 0.1228 0.6991 0.6108 0.037 Uiso calc R 1 . . H
H17B 0.1965 0.6831 0.7194 0.037 Uiso calc R 1 . . H
C5 0.2101(2) 0.18497(16) 0.45257(14) 0.0275(4) Uani d . 1 . . C
C6 0.0226(2) 0.10055(17) 0.24800(14) 0.0303(4) Uani d . 1 . . C
C14 0.4768(2) 0.73279(17) 0.83506(14) 0.0315(4) Uani d . 1 . . C
H14A 0.4144 0.7753 0.8575 0.038 Uiso calc R 1 . . H
H14B 0.4228 0.6529 0.8244 0.038 Uiso calc R 1 . . H
C21 0.3865(2) 0.78435(18) 0.57259(14) 0.0314(4) Uani d . 1 . . C
H21A 0.4018 0.713 0.5497 0.038 Uiso calc R 1 . . H
H21B 0.4839 0.8429 0.585 0.038 Uiso calc R 1 . . H
C3 0.1154(2) 0.30316(16) 0.22352(13) 0.0269(4) Uani d . 1 . . C
C18 0.2208(3) 0.57063(18) 0.61710(18) 0.0426(5) Uani d . 1 . . C
H18A 0.3221 0.5617 0.6517 0.051 Uiso calc R 1 . . H
H18B 0.2091 0.5638 0.5471 0.051 Uiso calc R 1 . . H
C16 0.6269(3) 0.7086(2) 1.00071(16) 0.0484(6) Uani d . 1 . . C
H16A 0.7303 0.7278 1.0481 0.073 Uiso calc R 1 . . H
H16B 0.5859 0.6278 0.9816 0.073 Uiso calc R 1 . . H
H16C 0.56 0.7377 1.0299 0.073 Uiso calc R 1 . . H
C22 0.2624(2) 0.80773(18) 0.49135(15) 0.0339(5) Uani d . 1 . . C
H22A 0.1647 0.7486 0.476 0.041 Uiso calc R 1 . . H
H22B 0.2457 0.8791 0.5125 0.041 Uiso calc R 1 . . H
C28 0.5450(4) 1.0611(3) 0.8907(2) 0.0803(10) Uani d . 1 . . C
H28A 0.5543 1.1213 0.9418 0.12 Uiso calc R 1 . . H
H28B 0.6475 1.0574 0.8925 0.12 Uiso calc R 1 . . H
H28C 0.4873 0.9907 0.9014 0.12 Uiso calc R 1 . . H
C7 -0.0037(2) 0.28567(18) 0.12742(14) 0.0331(5) Uani d . 1 . . C
C10 -0.0446(3) -0.0460(2) 0.11606(18) 0.0578(7) Uani d . 1 . . C
H10A -0.0273 -0.0621 0.0539 0.087 Uiso calc R 1 . . H
H10B -0.1546 -0.0581 0.1047 0.087 Uiso calc R 1 . . H
H10C -0.0072 -0.095 0.1586 0.087 Uiso calc R 1 . . H
C24 0.1999(3) 0.8415(2) 0.31834(16) 0.0420(5) Uani d . 1 . . C
H24A 0.2382 0.8432 0.263 0.063 Uiso calc R 1 . . H
H24B 0.1891 0.9145 0.3387 0.063 Uiso calc R 1 . . H
H24C 0.0998 0.7857 0.2993 0.063 Uiso calc R 1 . . H
C23 0.3119(3) 0.8125(2) 0.40169(16) 0.0487(6) Uani d . 1 . . C
H23A 0.4132 0.8682 0.4193 0.058 Uiso calc R 1 . . H
H23B 0.3241 0.7396 0.3799 0.058 Uiso calc R 1 . . H
C26 0.4422(3) 0.99147(18) 0.70878(18) 0.0449(6) Uani d . 1 . . C
H26A 0.4106 1.0176 0.6466 0.054 Uiso calc R 1 . . H
H26B 0.5421 0.9765 0.7164 0.054 Uiso calc R 1 . . H
C12 0.4497(3) 0.5932(2) 0.1603(2) 0.0619(8) Uani d . 1 . . C
H12A 0.5374 0.5847 0.1409 0.093 Uiso calc R 1 . . H
H12B 0.4839 0.6576 0.2129 0.093 Uiso calc R 1 . . H
H12C 0.3715 0.6041 0.1046 0.093 Uiso calc R 1 . . H
C27 0.4613(3) 1.08237(19) 0.79257(18) 0.0523(6) Uani d . 1 . . C
H27A 0.5189 1.1543 0.7828 0.063 Uiso calc R 1 . . H
H27B 0.3587 1.0876 0.7918 0.063 Uiso calc R 1 . . H
C11 -0.0626(3) 0.3390(2) -0.02681(17) 0.0588(7) Uani d . 1 . . C
H11A -0.0115 0.3816 -0.0663 0.088 Uiso calc R 1 . . H
H11B -0.1405 0.3718 -0.0149 0.088 Uiso calc R 1 . . H
H11C -0.1118 0.2622 -0.0614 0.088 Uiso calc R 1 . . H
C9 0.1492(3) 0.1469(3) 0.59282(19) 0.0667(9) Uani d . 1 . . C
H9A 0.0881 0.1661 0.6322 0.1 Uiso calc R 1 . . H
H9B 0.2576 0.1686 0.6328 0.1 Uiso calc R 1 . . H
H9C 0.1142 0.0668 0.5683 0.1 Uiso calc R 1 . . H
C20 0.1277(3) 0.4606(2) 0.7351(2) 0.0731(9) Uani d . 1 . . C
H20A 0.0423 0.4019 0.7395 0.11 Uiso calc R 1 . . H
H20B 0.1403 0.5291 0.7784 0.11 Uiso calc R 1 . . H
H20C 0.2222 0.4383 0.7545 0.11 Uiso calc R 1 . . H
C19 0.0938(3) 0.4798(2) 0.6315(2) 0.0607(8) Uani d . 1 . . C
H19A -0.0033 0.5002 0.6119 0.073 Uiso calc R 1 . . H
H19B 0.079 0.4097 0.5882 0.073 Uiso calc R 1 . . 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 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'
N N 0.0061 0.0033 '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'
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
Cl1 Pd1 Cl1 . 2_666 86.875(19) y
C1 Pd1 C4 . . 79.79(8) y
C1 Pd1 Cl1 . . 97.15(6) y
C1 Pd1 Cl1 . 2_666 174.38(5) y
C4 Pd1 Cl1 . . 176.44(6) y
C4 Pd1 Cl1 . 2_666 96.06(6) y
Pd1 Pd1 N1 2_666 2_666 89.91(2) ?
Pd1 Pd1 N1 2_666 2_566 137.035(16) ?
Pd1 Cl1 Pd1 . 2_666 93.125(19) ?
C3 C4 C8 . . 125.72(17) ?
C3 C4 Pd1 . . 116.27(14) ?
C8 C4 Pd1 . . 118.01(14) ?
C2 C1 C5 . . 122.46(18) ?
C2 C1 Pd1 . . 116.07(14) ?
C5 C1 Pd1 . . 120.68(13) ?
C8 O7 C12 . . 115.57(18) ?
C6 O3 C10 . . 115.40(17) ?
C7 O5 C11 . . 116.28(18) ?
C17 N1 C13 . . 110.88(15) ?
C17 N1 C21 . . 111.09(15) ?
C13 N1 C21 . . 107.10(14) ?
C17 N1 C25 . . 106.87(14) ?
C13 N1 C25 . . 109.91(15) ?
C21 N1 C25 . . 111.03(15) ?
C5 O1 C9 . . 115.14(17) ?
C16 C15 C14 . . 112.44(19) ?
C16 C15 H15A . . 109.1 ?
C14 C15 H15A . . 109.1 ?
C16 C15 H15B . . 109.1 ?
C14 C15 H15B . . 109.1 ?
H15A C15 H15B . . 107.8 ?
O8 C8 O7 . . 123.3(2) ?
O8 C8 C4 . . 126.8(2) ?
O7 C8 C4 . . 109.82(16) ?
N1 C13 C14 . . 115.96(15) ?
N1 C13 H13A . . 108.3 ?
C14 C13 H13A . . 108.3 ?
N1 C13 H13B . . 108.3 ?
C14 C13 H13B . . 108.3 ?
H13A C13 H13B . . 107.4 ?
C1 C2 C3 . . 113.54(18) ?
C1 C2 C6 . . 122.04(18) ?
C3 C2 C6 . . 123.53(17) ?
C26 C25 N1 . . 115.11(17) ?
C26 C25 H25A . . 108.5 ?
N1 C25 H25A . . 108.5 ?
C26 C25 H25B . . 108.5 ?
N1 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
N1 C17 C18 . . 114.75(16) ?
N1 C17 H17A . . 108.6 ?
C18 C17 H17A . . 108.6 ?
N1 C17 H17B . . 108.6 ?
C18 C17 H17B . . 108.6 ?
H17A C17 H17B . . 107.6 ?
O2 C5 O1 . . 123.32(18) ?
O2 C5 C1 . . 126.14(17) ?
O1 C5 C1 . . 110.51(16) ?
O4 C6 O3 . . 122.71(19) ?
O4 C6 C2 . . 126.24(19) ?
O3 C6 C2 . . 110.94(17) ?
C15 C14 C13 . . 109.72(16) ?
C15 C14 H14A . . 109.7 ?
C13 C14 H14A . . 109.7 ?
C15 C14 H14B . . 109.7 ?
C13 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
N1 C21 C22 . . 115.59(16) ?
N1 C21 H21A . . 108.4 ?
C22 C21 H21A . . 108.4 ?
N1 C21 H21B . . 108.4 ?
C22 C21 H21B . . 108.4 ?
H21A C21 H21B . . 107.4 ?
C4 C3 C2 . . 114.01(17) ?
C4 C3 C7 . . 124.83(18) ?
C2 C3 C7 . . 120.34(18) ?
C17 C18 C19 . . 110.3(2) ?
C17 C18 H18A . . 109.6 ?
C19 C18 H18A . . 109.6 ?
C17 C18 H18B . . 109.6 ?
C19 C18 H18B . . 109.6 ?
H18A C18 H18B . . 108.1 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C23 C22 C21 . . 109.43(17) ?
C23 C22 H22A . . 109.8 ?
C21 C22 H22A . . 109.8 ?
C23 C22 H22B . . 109.8 ?
C21 C22 H22B . . 109.8 ?
H22A C22 H22B . . 108.2 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O6 C7 O5 . . 123.53(18) ?
O6 C7 C3 . . 124.0(2) ?
O5 C7 C3 . . 112.40(17) ?
O3 C10 H10A . . 109.5 ?
O3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C24 C23 C22 . . 113.49(19) ?
C24 C23 H23A . . 108.9 ?
C22 C23 H23A . . 108.9 ?
C24 C23 H23B . . 108.9 ?
C22 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
C25 C26 C27 . . 111.89(19) ?
C25 C26 H26A . . 109.2 ?
C27 C26 H26A . . 109.2 ?
C25 C26 H26B . . 109.2 ?
C27 C26 H26B . . 109.2 ?
H26A C26 H26B . . 107.9 ?
O7 C12 H12A . . 109.5 ?
O7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O7 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C28 C27 C26 . . 112.6(2) ?
C28 C27 H27A . . 109.1 ?
C26 C27 H27A . . 109.1 ?
C28 C27 H27B . . 109.1 ?
C26 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.8 ?
O5 C11 H11A . . 109.5 ?
O5 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O5 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O1 C9 H9A . . 109.5 ?
O1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C19 C20 H20A . . 109.5 ?
C19 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C19 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C20 C19 C18 . . 113.5(2) ?
C20 C19 H19A . . 108.9 ?
C18 C19 H19A . . 108.9 ?
C20 C19 H19B . . 108.9 ?
C18 C19 H19B . . 108.9 ?
H19A C19 H19B . . 107.7 ?
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 Cl1 . 2.4070(5) y
Pd1 Cl1 2_666 2.4295(6) y
Pd1 C1 . 2.000(2) y
Pd1 C4 . 1.9950(18) y
Pd1 Pd1 2_666 3.5119(4) y
Pd1 N1 2_666 4.4650(15) ?
Pd1 N1 . 5.6764(16) ?
Pd1 N1 2_566 6.1776(16) ?
C4 C3 . 1.346(3) ?
C4 C8 . 1.481(3) ?
C1 C2 . 1.350(3) ?
C1 C5 . 1.484(3) ?
O4 C6 . 1.204(2) ?
O2 C5 . 1.205(2) ?
O7 C8 . 1.346(3) ?
O7 C12 . 1.434(3) ?
O6 C7 . 1.206(3) ?
O3 C6 . 1.345(2) ?
O3 C10 . 1.442(3) ?
O8 C8 . 1.200(2) ?
O5 C7 . 1.342(3) ?
O5 C11 . 1.452(3) ?
N1 C17 . 1.517(2) ?
N1 C13 . 1.518(2) ?
N1 C21 . 1.519(2) ?
N1 C25 . 1.522(2) ?
O1 C5 . 1.347(2) ?
O1 C9 . 1.440(3) ?
C15 C16 . 1.516(3) ?
C15 C14 . 1.523(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C13 C14 . 1.525(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C2 C3 . 1.473(3) ?
C2 C6 . 1.479(3) ?
C25 C26 . 1.521(3) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C17 C18 . 1.519(3) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C21 C22 . 1.525(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C3 C7 . 1.484(3) ?
C18 C19 . 1.531(3) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C22 C23 . 1.518(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C28 C27 . 1.515(4) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C24 C23 . 1.513(3) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C26 C27 . 1.530(3) ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C20 C19 . 1.516(4) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
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
_geom_torsion_publ_flag
C1 Pd1 Cl1 Pd1 . 2_666 176.05(5) ?
Cl1 Pd1 Cl1 Pd1 2_666 2_666 0.02(10) ?
C1 Pd1 C4 C3 . . -0.88(14) ?
Cl1 Pd1 C4 C3 2_666 . 175.28(14) ?
C1 Pd1 C4 C8 . . 178.46(16) ?
Cl1 Pd1 C4 C8 2_666 . -5.38(15) ?
C4 Pd1 C1 C2 . . 4.14(14) ?
Cl1 Pd1 C1 C2 . . -174.02(14) ?
C4 Pd1 C1 C5 . . 174.24(16) ?
Cl1 Pd1 C1 C5 . . -3.93(15) ?
C12 O7 C8 O8 . . 4.9(3) ?
C12 O7 C8 C4 . . -171.59(19) ?
C3 C4 C8 O8 . . 86.0(3) ?
Pd1 C4 C8 O8 . . -93.3(2) y
C3 C4 C8 O7 . . -97.7(2) ?
Pd1 C1 C5 O2 . . -90.9(2) y
Pd1 C4 C8 O7 . . 83.06(17) ?
C17 N1 C13 C14 . . -47.0(2) ?
C21 N1 C13 C14 . . -168.32(16) ?
C25 N1 C13 C14 . . 71.0(2) ?
C5 C1 C2 C3 . . -176.29(16) ?
Pd1 C1 C2 C3 . . -6.4(2) ?
C5 C1 C2 C6 . . -6.7(3) ?
Pd1 C1 C2 C6 . . 163.18(14) ?
C17 N1 C25 C26 . . -171.60(18) ?
C13 N1 C25 C26 . . 68.0(2) ?
C21 N1 C25 C26 . . -50.3(2) ?
C13 N1 C17 C18 . . -61.2(2) ?
C21 N1 C17 C18 . . 57.8(2) ?
C25 N1 C17 C18 . . 179.07(17) ?
C9 O1 C5 O2 . . 4.0(3) ?
C9 O1 C5 C1 . . -173.9(2) ?
C2 C1 C5 O2 . . 78.5(3) ?
C2 C1 C5 O1 . . -103.6(2) ?
Pd1 C1 C5 O1 . . 86.92(18) ?
C10 O3 C6 O4 . . 6.4(3) ?
C10 O3 C6 C2 . . -177.33(19) ?
C1 C2 C6 O4 . . 42.2(3) y
C4 C3 C7 O6 . . -140.9(2) y
C3 C2 C6 O4 . . -149.3(2) ?
C1 C2 C6 O3 . . -133.95(19) ?
C3 C2 C6 O3 . . 34.6(2) ?
C16 C15 C14 C13 . . -167.83(18) ?
N1 C13 C14 C15 . . -160.52(16) ?
C17 N1 C21 C22 . . 62.8(2) ?
C13 N1 C21 C22 . . -176.00(17) ?
C25 N1 C21 C22 . . -56.0(2) ?
C8 C4 C3 C2 . . 178.52(17) ?
Pd1 C4 C3 C2 . . -2.2(2) ?
C8 C4 C3 C7 . . -11.9(3) ?
Pd1 C4 C3 C7 . . 167.37(15) ?
C1 C2 C3 C4 . . 5.6(2) ?
C6 C2 C3 C4 . . -163.82(18) ?
C1 C2 C3 C7 . . -164.52(17) ?
C6 C2 C3 C7 . . 26.1(3) ?
N1 C17 C18 C19 . . 165.76(18) ?
N1 C21 C22 C23 . . 179.16(18) ?
C11 O5 C7 O6 . . 4.2(3) ?
C11 O5 C7 C3 . . -173.27(19) ?
C2 C3 C7 O6 . . 28.0(3) ?
C4 C3 C7 O5 . . 36.5(3) ?
C2 C3 C7 O5 . . -154.55(17) ?
C21 C22 C23 C24 . . -176.9(2) ?
N1 C25 C26 C27 . . -147.8(2) ?
C25 C26 C27 C28 . . 72.6(3) ?
C17 C18 C19 C20 . . -76.7(3) ?
