#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:25:00 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180504 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/73/7217351.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_7217351
loop_
_publ_author_name
'Fortea-Pérez, Francisco R.'
'Marino, Nadia'
'Armentano, Donatella'
'De Munno, Giovanni'
'Julve, Miguel'
'Stiriba, Salah-Eddine'
_publ_section_title
;
 Solid-state cis--trans isomerism in bis(oxamato)palladate(ii) complexes:
 synthesis, structural studies and catalytic activity
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6971
_journal_paper_doi               10.1039/C4CE00669K
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C40 H42 K4 N4 O15 Pd2'
_chemical_formula_sum            'C40 H42 K4 N4 O15 Pd2'
_chemical_formula_weight         1187.97
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 124.893(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.317(2)
_cell_length_b                   25.271(2)
_cell_length_c                   13.9855(14)
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.40
_cell_volume                     4730.1(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.135
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.277
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.011(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10332
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0199
_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)+(0.0235P)²+6.0331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                10190
_reflns_number_total             10332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_duplicate_entry             7216173
_cod_data_source_file            c4ce00669k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7217351
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.815
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34753(2) 0.37525(2) 1.38003(2) 0.01346(6) Uani 1 1 d . . . . .
N1 N 0.4189(2) 0.44193(12) 1.3839(3) 0.0165(6) Uani 1 1 d . . . . .
O1 O 0.4769(2) 0.36579(11) 1.5408(3) 0.0274(7) Uani 1 1 d . . . . .
O2 O 0.6039(2) 0.41480(13) 1.6831(3) 0.0408(9) Uani 1 1 d . . . . .
O3 O 0.56337(19) 0.48967(10) 1.5118(2) 0.0243(6) Uani 1 1 d . . . . .
C1 C 0.5328(3) 0.40796(16) 1.5807(4) 0.0267(9) Uani 1 1 d . . . . .
C2 C 0.5054(3) 0.45111(14) 1.4866(4) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.3933(3) 0.47741(14) 1.2903(3) 0.0178(7) Uani 1 1 d . . . . .
C4 C 0.3288(3) 0.52036(14) 1.2653(3) 0.0229(8) Uani 1 1 d . . . . .
C5 C 0.3066(4) 0.55489(18) 1.1739(4) 0.0419(12) Uani 1 1 d . . . . .
H5 H 0.2633 0.5841 1.1552 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3473(5) 0.5466(2) 1.1114(4) 0.0594(19) Uani 1 1 d . . . . .
H6 H 0.3312 0.5699 1.0496 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4119(5) 0.5041(2) 1.1384(5) 0.0532(16) Uani 1 1 d . . . . .
H7 H 0.4392 0.4989 1.0947 0.064 Uiso 1 1 calc R U . . .
C8 C 0.4371(3) 0.46897(17) 1.2289(4) 0.0310(10) Uani 1 1 d . . . . .
C9 C 0.2875(3) 0.53036(17) 1.3361(4) 0.0298(9) Uani 1 1 d . . . . .
H9A H 0.3387 0.5474 1.4098 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2681 0.4967 1.3524 0.045 Uiso 1 1 calc R U . . .
H9C H 0.2289 0.5535 1.2924 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5109(4) 0.4239(2) 1.2623(5) 0.0466(14) Uani 1 1 d . . . . .
H10A H 0.5270 0.4214 1.2049 0.070 Uiso 1 1 calc R U . . .
H10B H 0.4810 0.3906 1.2640 0.070 Uiso 1 1 calc R U . . .
H10C H 0.5721 0.4308 1.3396 0.070 Uiso 1 1 calc R U . . .
N11 N 0.2096(2) 0.37598(11) 1.2264(3) 0.0138(6) Uani 1 1 d . . . . .
O11 O 0.29490(18) 0.30546(10) 1.3981(2) 0.0178(5) Uani 1 1 d . . . . .
O12 O 0.16815(18) 0.24813(10) 1.2974(2) 0.0193(5) Uani 1 1 d . . . . .
O13 O 0.07480(19) 0.31922(10) 1.1125(2) 0.0204(5) Uani 1 1 d . . . . .
C11 C 0.2098(3) 0.29088(14) 1.3069(3) 0.0151(7) Uani 1 1 d . . . . .
C12 C 0.1577(3) 0.33075(13) 1.2040(3) 0.0149(7) Uani 1 1 d . . . . .
C13 C 0.1606(3) 0.41689(13) 1.1395(3) 0.0147(7) Uani 1 1 d . . . . .
C14 C 0.0909(3) 0.45025(13) 1.1394(3) 0.0164(7) Uani 1 1 d . . . . .
C15 C 0.0442(3) 0.49021(13) 1.0538(3) 0.0190(7) Uani 1 1 d . . . . .
H15 H -0.0021 0.5134 1.0528 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0650(3) 0.49622(15) 0.9702(3) 0.0208(7) Uani 1 1 d . . . . .
H16 H 0.0336 0.5236 0.9138 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1322(3) 0.46179(14) 0.9696(3) 0.0191(7) Uani 1 1 d . . . . .
H17 H 0.1450 0.4656 0.9117 0.023 Uiso 1 1 calc R U . . .
C18 C 0.1809(3) 0.42160(13) 1.0540(3) 0.0150(7) Uani 1 1 d . . . . .
C19 C 0.0634(3) 0.44200(15) 1.2253(3) 0.0218(7) Uani 1 1 d . . . . .
H19A H 0.0237 0.4096 1.2052 0.033 Uiso 1 1 calc R U . . .
H19B H 0.0243 0.4723 1.2219 0.033 Uiso 1 1 calc R U . . .
H19C H 0.1244 0.4388 1.3043 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2487(3) 0.38216(14) 1.0502(4) 0.0201(7) Uani 1 1 d . . . . .
H20A H 0.2140 0.3482 1.0209 0.030 Uiso 1 1 calc R U . . .
H20B H 0.3095 0.3774 1.1289 0.030 Uiso 1 1 calc R U . . .
H20C H 0.2664 0.3954 0.9984 0.030 Uiso 1 1 calc R U . . .
Pd2 Pd -0.16866(2) 0.38369(2) 0.40012(2) 0.01122(6) Uani 1 1 d . . . . .
N21 N -0.1347(2) 0.37312(11) 0.5637(3) 0.0131(6) Uani 1 1 d . . . . .
O21 O -0.22842(19) 0.45187(9) 0.4133(2) 0.0156(5) Uani 1 1 d . . . . .
O22 O -0.2263(2) 0.50286(10) 0.5455(2) 0.0194(5) Uani 1 1 d . . . . .
O23 O -0.1404(2) 0.41930(10) 0.7032(2) 0.0201(5) Uani 1 1 d . . . . .
C21 C -0.2069(3) 0.46100(13) 0.5165(3) 0.0135(7) Uani 1 1 d . . . . .
C22 C -0.1561(2) 0.41513(13) 0.6047(3) 0.0130(6) Uani 1 1 d . . . . .
C23 C -0.0950(2) 0.32816(13) 0.6414(3) 0.0129(6) Uani 1 1 d . . . . .
C24 C -0.1622(2) 0.29388(13) 0.6447(3) 0.0151(6) Uani 1 1 d . . . . .
C25 C -0.1218(3) 0.25153(14) 0.7240(3) 0.0183(7) Uani 1 1 d . . . . .
H25 H -0.1654 0.2276 0.7265 0.022 Uiso 1 1 calc R U . . .
C26 C -0.0183(3) 0.24399(14) 0.7996(3) 0.0199(7) Uani 1 1 d . . . . .
H26 H 0.0079 0.2153 0.8530 0.024 Uiso 1 1 calc R U . . .
C27 C 0.0464(3) 0.27897(14) 0.7959(3) 0.0190(7) Uani 1 1 d . . . . .
H27 H 0.1165 0.2739 0.8476 0.023 Uiso 1 1 calc R U . . .
C28 C 0.0095(3) 0.32141(14) 0.7172(3) 0.0148(7) Uani 1 1 d . . . . .
C29 C -0.2741(3) 0.30387(15) 0.5693(3) 0.0211(8) Uani 1 1 d . . . . .
H29A H -0.3093 0.2715 0.5645 0.032 Uiso 1 1 calc R U . . .
H29B H -0.2951 0.3143 0.4908 0.032 Uiso 1 1 calc R U . . .
H29C H -0.2902 0.3323 0.6037 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0783(3) 0.36149(14) 0.7163(3) 0.0189(7) Uani 1 1 d . . . . .
H30A H 0.0756 0.3949 0.7501 0.028 Uiso 1 1 calc R U . . .
H30B H 0.0569 0.3676 0.6359 0.028 Uiso 1 1 calc R U . . .
H30C H 0.1469 0.3479 0.7624 0.028 Uiso 1 1 calc R U . . .
N31 N -0.1081(2) 0.32238(11) 0.3661(3) 0.0141(6) Uani 1 1 d . . . . .
O31 O -0.22025(19) 0.40305(10) 0.2343(2) 0.0182(5) Uani 1 1 d . . . . .
O32 O -0.2365(2) 0.37005(10) 0.0757(2) 0.0222(6) Uani 1 1 d . . . . .
O33 O -0.1052(2) 0.28885(11) 0.2134(2) 0.0222(6) Uani 1 1 d . . . . .
C31 C -0.2022(3) 0.36809(13) 0.1802(3) 0.0162(7) Uani 1 1 d . . . . .
C32 C -0.1326(3) 0.32186(14) 0.2561(3) 0.0160(7) Uani 1 1 d . . . . .
C33 C -0.0388(3) 0.28312(13) 0.4465(3) 0.0145(7) Uani 1 1 d . . . . .
C34 C -0.0754(3) 0.23929(14) 0.4734(3) 0.0164(7) Uani 1 1 d . . . . .
C35 C -0.0071(3) 0.20223(14) 0.5558(3) 0.0230(8) Uani 1 1 d . . . . .
H35 H -0.0306 0.1729 0.5760 0.028 Uiso 1 1 calc R U . . .
C36 C 0.0958(3) 0.20847(16) 0.6083(4) 0.0274(9) Uani 1 1 d . . . . .
H36 H 0.1418 0.1837 0.6651 0.033 Uiso 1 1 calc R U . . .
C37 C 0.1305(3) 0.25107(16) 0.5772(4) 0.0268(8) Uani 1 1 d . . . . .
H37 H 0.2000 0.2544 0.6114 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0645(3) 0.28912(14) 0.4962(3) 0.0189(7) Uani 1 1 d . . . . .
C39 C -0.1869(3) 0.23179(14) 0.4121(3) 0.0212(7) Uani 1 1 d . . . . .
H39A H -0.2173 0.2219 0.3306 0.032 Uiso 1 1 calc R U . . .
H39B H -0.2167 0.2649 0.4150 0.032 Uiso 1 1 calc R U . . .
H39C H -0.1989 0.2037 0.4511 0.032 Uiso 1 1 calc R U . . .
C40 C 0.1029(3) 0.33477(16) 0.4619(4) 0.0254(8) Uani 1 1 d . . . . .
H40A H 0.0761 0.3319 0.3790 0.038 Uiso 1 1 calc R U . . .
H40B H 0.1761 0.3336 0.5085 0.038 Uiso 1 1 calc R U . . .
H40C H 0.0814 0.3683 0.4761 0.038 Uiso 1 1 calc R U . . .
K1 K 0.10263(7) 0.06791(4) 1.39762(11) 0.0363(2) Uani 1 1 d . . . . .
K2 K -0.03338(6) 0.23381(3) 1.11258(7) 0.01870(15) Uani 1 1 d . U . . .
K3 K -0.04667(6) 0.36595(3) 0.90462(7) 0.01761(15) Uani 1 1 d . U . . .
K4 K -0.25444(5) 0.48966(3) 0.72624(6) 0.01457(14) Uani 1 1 d . U . . .
O1W O 0.0360(3) 0.17519(16) 1.3324(4) 0.0300(12) Uiso 0.757(9) 1 d D U P A 1
H1W1 H 0.088(3) 0.193(2) 1.358(5) 0.045 Uiso 0.757(9) 1 d D U P A 1
H1W2 H 0.003(4) 0.187(2) 1.356(6) 0.045 Uiso 0.757(9) 1 d D U P A 1
O1WA O 0.0759(9) 0.1531(5) 1.3029(11) 0.032(4) Uiso 0.243(9) 1 d D U P A 2
H1W3 H 0.133(7) 0.143(8) 1.326(16) 0.048 Uiso 0.243(9) 1 d D U P A 2
H1W4 H 0.067(13) 0.141(8) 1.353(12) 0.048 Uiso 0.243(9) 1 d D U P A 2
O2W O -0.16889(19) 0.31565(10) 0.9584(2) 0.0187(5) Uani 1 1 d D U . . .
H2W1 H -0.217(2) 0.2953(15) 0.914(3) 0.028 Uiso 1 1 d D U . . .
H2W2 H -0.176(3) 0.3207(18) 1.012(3) 0.028 Uiso 1 1 d D U . . .
O3W O -0.1813(2) 0.42586(10) 0.9213(2) 0.0227(5) Uani 1 1 d D U . . .
H3W1 H -0.187(4) 0.4436(14) 0.969(3) 0.034 Uiso 1 1 d D U . . .
H3W2 H -0.191(4) 0.3945(7) 0.933(4) 0.034 Uiso 1 1 d D U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
N1 Pd1 O1 81.46(12) . .
N1 Pd1 N11 106.92(12) . .
O1 Pd1 N11 171.37(12) . .
N1 Pd1 O11 171.72(11) . .
O1 Pd1 O11 90.32(10) . .
N11 Pd1 O11 81.33(11) . .
N1 Pd1 K2 124.66(9) . 4
O1 Pd1 K2 43.65(8) . 4
N11 Pd1 K2 128.25(8) . 4
O11 Pd1 K2 47.06(7) . 4
C2 N1 C3 116.6(3) . .
C2 N1 Pd1 114.2(2) . .
C3 N1 Pd1 129.0(2) . .
C1 O1 Pd1 114.0(2) . .
C1 O1 K2 140.0(2) . 4
Pd1 O1 K2 105.65(11) . 4
C1 O2 K4 117.4(3) . 1_656
C1 O2 K1 129.2(3) . 4
K4 O2 K1 99.34(11) 1_656 4
C2 O3 K4 118.3(2) . 1_656
C2 O3 K1 139.2(3) . 3
K4 O3 K1 99.32(8) 1_656 3
O2 C1 O1 125.0(4) . .
O2 C1 C2 120.3(3) . .
O1 C1 C2 114.6(3) . .
O2 C1 K4 44.4(2) . 1_656
O1 C1 K4 161.0(3) . 1_656
C2 C1 K4 77.91(19) . 1_656
O3 C2 N1 126.7(4) . .
O3 C2 C1 119.7(3) . .
N1 C2 C1 113.6(3) . .
O3 C2 K4 43.45(19) . 1_656
N1 C2 K4 169.0(3) . 1_656
C1 C2 K4 76.47(19) . 1_656
C4 C3 C8 122.1(4) . .
C4 C3 N1 119.5(3) . .
C8 C3 N1 118.4(4) . .
C3 C4 C5 117.9(4) . .
C3 C4 C9 121.2(3) . .
C5 C4 C9 120.9(4) . .
C6 C5 C4 120.7(5) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 120.4(4) . .
C5 C6 H6 119.8 . .
C7 C6 H6 119.8 . .
C6 C7 C8 121.2(5) . .
C6 C7 K1 90.7(3) . 3
C8 C7 K1 74.4(3) . 3
C6 C7 H7 119.4 . .
C8 C7 H7 119.4 . .
K1 C7 H7 105.1 3 .
C7 C8 C3 117.6(5) . .
C7 C8 C10 121.5(4) . .
C3 C8 C10 120.8(4) . .
C7 C8 K1 82.5(3) . 3
C3 C8 K1 86.9(2) . 3
C10 C8 K1 99.2(3) . 3
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 N11 C13 116.1(3) . .
C12 N11 Pd1 113.9(2) . .
C13 N11 Pd1 130.0(2) . .
C11 O11 Pd1 114.6(2) . .
C11 O11 K2 142.2(2) . 4
Pd1 O11 K2 101.55(9) . 4
C11 O12 K2 119.4(2) . .
C12 O13 K3 134.5(2) . .
C12 O13 K2 119.5(2) . .
K3 O13 K2 105.43(9) . .
O12 C11 O11 124.6(3) . .
O12 C11 C12 119.3(3) . .
O11 C11 C12 116.1(3) . .
O13 C12 N11 127.0(3) . .
O13 C12 C11 119.6(3) . .
N11 C12 C11 113.4(3) . .
C14 C13 C18 121.7(3) . .
C14 C13 N11 119.2(3) . .
C18 C13 N11 119.1(3) . .
C14 C13 K3 82.4(2) . .
C18 C13 K3 78.2(2) . .
N11 C13 K3 108.3(2) . .
C15 C14 C13 118.1(3) . .
C15 C14 C19 120.6(3) . .
C13 C14 C19 121.2(3) . .
C15 C14 K3 83.8(2) . .
C13 C14 K3 73.6(2) . .
C19 C14 K3 110.0(2) . .
C16 C15 C14 121.0(3) . .
C16 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C15 C16 C17 120.1(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.7(3) . .
C16 C17 K3 83.8(2) . .
C18 C17 K3 72.8(2) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
K3 C17 H17 114.1 . .
C17 C18 C13 118.4(3) . .
C17 C18 C20 121.3(3) . .
C13 C18 C20 120.2(3) . .
C17 C18 K3 83.5(2) . .
C13 C18 K3 77.3(2) . .
C20 C18 K3 105.8(2) . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O31 Pd2 N31 81.69(11) . .
O31 Pd2 N21 170.14(11) . .
N31 Pd2 N21 107.78(11) . .
O31 Pd2 O21 89.55(10) . .
N31 Pd2 O21 170.26(11) . .
N21 Pd2 O21 81.19(11) . .
O31 Pd2 K4 45.41(7) . 2_564
N31 Pd2 K4 123.11(8) . 2_564
N21 Pd2 K4 126.65(8) . 2_564
O21 Pd2 K4 47.22(7) . 2_564
C22 N21 C23 114.4(3) . .
C22 N21 Pd2 113.9(2) . .
C23 N21 Pd2 131.6(2) . .
C21 O21 Pd2 114.3(2) . .
C21 O21 K4 137.9(2) . 2_564
Pd2 O21 K4 100.68(10) . 2_564
C21 O22 K4 113.2(2) . .
C21 O22 K1 125.5(2) . 3_454
K4 O22 K1 97.11(8) . 3_454
C22 O23 K3 138.5(2) . .
C22 O23 K4 117.5(2) . .
K3 O23 K4 102.85(9) . .
O22 C21 O21 124.1(3) . .
O22 C21 C22 120.0(3) . .
O21 C21 C22 115.8(3) . .
O22 C21 K4 47.88(17) . .
O21 C21 K4 156.7(2) . .
C22 C21 K4 76.19(18) . .
O23 C22 N21 126.6(3) . .
O23 C22 C21 119.6(3) . .
N21 C22 C21 113.8(3) . .
O23 C22 K4 43.91(16) . .
N21 C22 K4 160.1(2) . .
C21 C22 K4 78.30(18) . .
C28 C23 C24 121.8(3) . .
C28 C23 N21 119.3(3) . .
C24 C23 N21 118.8(3) . .
C28 C23 K3 77.91(19) . .
C24 C23 K3 80.93(19) . .
N21 C23 K3 108.5(2) . .
C25 C24 C23 117.9(3) . .
C25 C24 C29 120.7(3) . .
C23 C24 C29 121.4(3) . .
C25 C24 K3 81.1(2) . .
C23 C24 K3 75.46(19) . .
C29 C24 K3 110.8(2) . .
C26 C25 C24 121.2(3) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C25 119.7(3) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 121.2(3) . .
C26 C27 K3 81.7(2) . .
C28 C27 K3 76.2(2) . .
C26 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
K3 C27 H27 112.9 . .
C27 C28 C23 118.3(3) . .
C27 C28 C30 122.0(3) . .
C23 C28 C30 119.7(3) . .
C27 C28 K3 80.4(2) . .
C23 C28 K3 78.32(19) . .
C30 C28 K3 108.1(2) . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 N31 C33 118.1(3) . .
C32 N31 Pd2 114.0(2) . .
C33 N31 Pd2 127.7(2) . .
C31 O31 Pd2 114.7(2) . .
C31 O31 K4 138.7(2) . 2_564
Pd2 O31 K4 103.09(10) . 2_564
C31 O32 K1 128.8(2) . 4_453
C32 O33 K2 169.2(2) . 1_554
O32 C31 O31 124.2(3) . .
O32 C31 C32 120.0(3) . .
O31 C31 C32 115.7(3) . .
O33 C32 N31 126.7(3) . .
O33 C32 C31 119.9(3) . .
N31 C32 C31 113.3(3) . .
C34 C33 C38 121.4(3) . .
C34 C33 N31 119.1(3) . .
C38 C33 N31 119.5(3) . .
C35 C34 C33 118.9(3) . .
C35 C34 C39 120.8(3) . .
C33 C34 C39 120.2(3) . .
C36 C35 C34 120.3(4) . .
C36 C35 H35 119.9 . .
C34 C35 H35 119.9 . .
C37 C36 C35 120.0(3) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 121.3(3) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C37 C38 C33 118.1(3) . .
C37 C38 C40 120.7(3) . .
C33 C38 C40 121.2(3) . .
C34 C39 H39A 109.5 . .
C34 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C34 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O1WA K1 O3 153.6(3) . 3_445
O1WA K1 O32 77.1(3) . 4_556
O3 K1 O32 106.50(9) 3_445 4_556
O1WA K1 O22 134.4(3) . 3_546
O3 K1 O22 68.47(8) 3_445 3_546
O32 K1 O22 69.68(8) 4_556 3_546
O3 K1 O1W 132.18(11) 3_445 .
O32 K1 O1W 75.48(10) 4_556 .
O22 K1 O1W 144.03(11) 3_546 .
O1WA K1 O2 55.7(3) . 4_454
O3 K1 O2 141.85(9) 3_445 4_454
O32 K1 O2 105.14(9) 4_556 4_454
O22 K1 O2 103.99(8) 3_546 4_454
O1W K1 O2 76.46(10) . 4_454
O1WA K1 O3W 82.1(3) . 4
O3 K1 O3W 122.75(8) 3_445 4
O32 K1 O3W 59.67(7) 4_556 4
O22 K1 O3W 54.46(7) 3_546 4
O1W K1 O3W 99.95(10) . 4
O2 K1 O3W 59.39(8) 4_454 4
O1WA K1 C8 116.4(3) . 3_445
O3 K1 C8 62.46(10) 3_445 3_445
O32 K1 C8 166.40(11) 4_556 3_445
O22 K1 C8 97.87(11) 3_546 3_445
O1W K1 C8 117.59(12) . 3_445
O2 K1 C8 82.73(10) 4_454 3_445
O3W K1 C8 118.11(9) 4 3_445
O1WA K1 C7 93.8(3) . 3_445
O3 K1 C7 84.81(10) 3_445 3_445
O32 K1 C7 168.45(10) 4_556 3_445
O22 K1 C7 113.70(13) 3_546 3_445
O1W K1 C7 98.85(14) . 3_445
O2 K1 C7 63.48(10) 4_454 3_445
O3W K1 C7 112.45(11) 4 3_445
C8 K1 C7 23.11(12) 3_445 3_445
O1WA K1 K4 144.5(3) . 3_546
O3 K1 K4 39.70(6) 3_445 3_546
O32 K1 K4 69.50(6) 4_556 3_546
O22 K1 K4 41.24(5) 3_546 3_546
O1W K1 K4 130.89(9) . 3_546
O2 K1 K4 145.14(6) 4_454 3_546
O3W K1 K4 91.11(5) 4 3_546
C8 K1 K4 97.63(8) 3_445 3_546
C7 K1 K4 120.71(9) 3_445 3_546
O1WA K1 K4 88.9(3) . 4
O3 K1 K4 115.69(6) 3_445 4
O32 K1 K4 98.44(6) 4_556 4
O22 K1 K4 66.73(6) 3_546 4
O1W K1 K4 111.02(9) . 4
O2 K1 K4 38.07(6) 4_454 4
O3W K1 K4 38.79(5) 4 4
C8 K1 K4 80.81(7) 3_445 4
C7 K1 K4 73.94(10) 3_445 4
K4 K1 K4 107.31(2) 3_546 4
O1WA K1 H1W3 20.2(4) . .
O3 K1 H1W3 170(5) 3_445 .
O32 K1 H1W3 67(5) 4_556 .
O22 K1 H1W3 114.6(11) 3_546 .
O2 K1 H1W3 48(5) 4_454 .
O3W K1 H1W3 61.9(7) 4 .
C8 K1 H1W3 125(5) 3_445 .
C7 K1 H1W3 102(5) 3_445 .
K4 K1 H1W3 136(4) 3_546 .
K4 K1 H1W3 74(4) 4 .
O1WA K1 H1W4 18(3) . .
O3 K1 H1W4 137(3) 3_445 .
O32 K1 H1W4 73(6) 4_556 .
O22 K1 H1W4 141(5) 3_546 .
O2 K1 H1W4 73(3) 4_454 .
O3W K1 H1W4 95(4) 4 .
C8 K1 H1W4 120(6) 3_445 .
C7 K1 H1W4 100(6) 3_445 .
K4 K1 H1W4 132(5) 3_546 .
K4 K1 H1W4 107(3) 4 .
H1W3 K1 H1W4 35(3) . .
O33 K2 O1 143.42(10) 1_556 4_454
O33 K2 O13 93.78(8) 1_556 .
O1 K2 O13 122.51(9) 4_454 .
O33 K2 O12 94.75(8) 1_556 .
O1 K2 O12 99.80(8) 4_454 .
O13 K2 O12 59.55(7) . .
O33 K2 O11 105.69(8) 1_556 4_454
O1 K2 O11 61.85(8) 4_454 4_454
O13 K2 O11 120.49(8) . 4_454
O12 K2 O11 159.37(8) . 4_454
O33 K2 O2W 69.09(8) 1_556 .
O1 K2 O2W 124.24(8) 4_454 .
O13 K2 O2W 70.14(7) . .
O12 K2 O2W 125.95(8) . .
O11 K2 O2W 66.09(7) 4_454 .
O33 K2 O1W 74.86(10) 1_556 .
O1 K2 O1W 81.70(10) 4_454 .
O13 K2 O1W 121.09(10) . .
O12 K2 O1W 64.05(9) . .
O11 K2 O1W 118.22(10) 4_454 .
O2W K2 O1W 143.04(10) . .
O33 K2 O1WA 95.9(3) 1_556 .
O1 K2 O1WA 64.7(3) 4_454 .
O13 K2 O1WA 118.1(3) . .
O12 K2 O1WA 58.8(3) . .
O11 K2 O1WA 115.0(3) 4_454 .
O2W K2 O1WA 164.0(3) . .
O33 K2 Pd1 131.06(6) 1_556 4_454
O1 K2 Pd1 30.70(6) 4_454 4_454
O13 K2 Pd1 124.70(6) . 4_454
O12 K2 Pd1 129.12(6) . 4_454
O11 K2 Pd1 31.38(5) 4_454 4_454
O2W K2 Pd1 94.66(5) . 4_454
O1W K2 Pd1 103.06(8) . 4_454
O1WA K2 Pd1 91.1(3) . 4_454
O33 K2 K3 94.80(6) 1_556 .
O1 K2 K3 116.65(7) 4_454 .
O13 K2 K3 36.41(5) . .
O12 K2 K3 95.79(6) . .
O11 K2 K3 85.48(6) 4_454 .
O2W K2 K3 39.49(5) . .
O1W K2 K3 155.77(8) . .
O1WA K2 K3 153.1(2) . .
Pd1 K2 K3 100.21(2) 4_454 .
O33 K2 H1W1 77.2(11) 1_556 .
O1 K2 H1W1 87.8(11) 4_454 .
O13 K2 H1W1 105.4(4) . .
O12 K2 H1W1 48.2(4) . .
O11 K2 H1W1 133.4(6) 4_454 .
O2W K2 H1W1 145.4(11) . .
O1W K2 H1W1 15.9(3) . .
Pd1 K2 H1W1 113.8(9) 4_454 .
K3 K2 H1W1 141.1(5) . .
O33 K2 H2W2 52.6(3) 1_556 .
O1 K2 H2W2 135.5(6) 4_454 .
O13 K2 H2W2 75.4(8) . .
O12 K2 H2W2 122.6(8) . .
O11 K2 H2W2 74.0(7) 4_454 .
O2W K2 H2W2 16.6(3) . .
O1W K2 H2W2 126.7(4) . .
O1WA K2 H2W2 147.8(4) . .
Pd1 K2 H2W2 104.8(6) 4_454 .
K3 K2 H2W2 51.6(6) . .
H1W1 K2 H2W2 129.4(12) . .
O23 K3 O13 170.56(9) . .
O23 K3 O3W 79.10(8) . .
O13 K3 O3W 106.15(9) . .
O23 K3 O2W 116.39(8) . .
O13 K3 O2W 73.00(8) . .
O3W K3 O2W 60.55(8) . .
O23 K3 C13 119.22(9) . .
O13 K3 C13 53.06(8) . .
O3W K3 C13 96.38(9) . .
O2W K3 C13 112.66(8) . .
O23 K3 C18 101.94(9) . .
O13 K3 C18 68.95(8) . .
O3W K3 C18 111.40(9) . .
O2W K3 C18 136.55(9) . .
C13 K3 C18 24.43(8) . .
O23 K3 C28 66.55(8) . .
O13 K3 C28 109.25(9) . .
O3W K3 C28 144.29(9) . .
O2W K3 C28 126.78(8) . .
C13 K3 C28 108.40(9) . .
C18 K3 C28 85.92(9) . .
O23 K3 C23 50.85(8) . .
O13 K3 C23 127.93(8) . .
O3W K3 C23 122.22(8) . .
O2W K3 C23 113.54(8) . .
C13 K3 C23 130.11(8) . .
C18 K3 C23 106.14(8) . .
C28 K3 C23 23.76(8) . .
O23 K3 C14 111.06(8) . .
O13 K3 C14 64.23(8) . .
O3W K3 C14 72.54(9) . .
O2W K3 C14 101.51(8) . .
C13 K3 C14 23.95(8) . .
C18 K3 C14 42.55(8) . .
C28 K3 C14 128.13(8) . .
C23 K3 C14 144.83(8) . .
O23 K3 C27 89.30(8) . .
O13 K3 C27 87.64(9) . .
O3W K3 C27 160.53(9) . .
O2W K3 C27 112.70(8) . .
C13 K3 C27 102.94(9) . .
C18 K3 C27 86.14(9) . .
C28 K3 C27 23.43(8) . .
C23 K3 C27 40.92(8) . .
C14 K3 C27 126.64(9) . .
O23 K3 C17 79.27(9) . .
O13 K3 C17 91.94(8) . .
O3W K3 C17 100.54(9) . .
O2W K3 C17 149.46(8) . .
C13 K3 C17 41.55(9) . .
C18 K3 C17 23.64(8) . .
C28 K3 C17 82.95(9) . .
C23 K3 C17 96.74(8) . .
C14 K3 C17 48.10(9) . .
C27 K3 C17 92.48(9) . .
O23 K3 C24 61.64(8) . .
O13 K3 C24 121.47(8) . .
O3W K3 C24 112.82(9) . .
O2W K3 C24 89.97(8) . .
C13 K3 C24 149.59(8) . .
C18 K3 C24 127.73(8) . .
C28 K3 C24 41.84(8) . .
C23 K3 C24 23.62(8) . .
C14 K3 C24 168.44(8) . .
C27 K3 C24 47.73(8) . .
C17 K3 C24 120.35(9) . .
O23 K3 H3W2 89.9(9) . .
O13 K3 H3W2 97.1(9) . .
O3W K3 H3W2 17.6(3) . .
O2W K3 H3W2 43.0(3) . .
C13 K3 H3W2 103.3(10) . .
C18 K3 H3W2 122.9(8) . .
C28 K3 H3W2 147.0(10) . .
C23 K3 H3W2 123.2(11) . .
C14 K3 H3W2 80.9(9) . .
C27 K3 H3W2 150.3(7) . .
C17 K3 H3W2 116.5(5) . .
C24 K3 H3W2 107.2(10) . .
O23 K4 O31 120.73(8) . 2_565
O23 K4 O3 104.81(9) . 1_454
O31 K4 O3 96.38(8) 2_565 1_454
O23 K4 O2 94.00(10) . 1_454
O31 K4 O2 143.47(10) 2_565 1_454
O3 K4 O2 61.20(8) 1_454 1_454
O23 K4 O3W 78.38(8) . .
O31 K4 O3W 124.50(8) 2_565 .
O3 K4 O3W 131.01(8) 1_454 .
O2 K4 O3W 69.81(9) 1_454 .
O23 K4 O21 134.60(8) . 2_565
O31 K4 O21 61.76(7) 2_565 2_565
O3 K4 O21 120.32(8) 1_454 2_565
O2 K4 O21 102.94(10) 1_454 2_565
O3W K4 O21 68.98(8) . 2_565
O23 K4 O22 60.09(7) . .
O31 K4 O22 77.79(7) 2_565 .
O3 K4 O22 69.81(8) 1_454 .
O2 K4 O22 115.23(10) 1_454 .
O3W K4 O22 138.15(8) . .
O21 K4 O22 138.66(8) 2_565 .
O23 K4 C22 18.62(8) . .
O31 K4 C22 114.38(8) 2_565 .
O3 K4 C22 88.89(8) 1_454 .
O2 K4 C22 94.84(10) 1_454 .
O3W K4 C22 96.09(8) . .
O21 K4 C22 150.45(8) 2_565 .
O22 K4 C22 43.44(7) . .
O23 K4 C21 43.47(8) . .
O31 K4 C21 95.78(8) 2_565 .
O3 K4 C21 73.02(8) 1_454 .
O2 K4 C21 103.43(10) 1_454 .
O3W K4 C21 121.58(8) . .
O21 K4 C21 153.61(8) 2_565 .
O22 K4 C21 18.89(8) . .
C22 K4 C21 25.50(8) . .
O23 K4 C1 93.62(9) . 1_454
O31 K4 C1 135.27(9) 2_565 1_454
O3 K4 C1 43.85(9) 1_454 1_454
O2 K4 C1 18.16(10) 1_454 1_454
O3W K4 C1 87.43(9) . 1_454
O21 K4 C1 114.83(10) 2_565 1_454
O22 K4 C1 99.36(10) . 1_454
C22 K4 C1 88.73(10) . 1_454
C21 K4 C1 90.67(10) . 1_454
O23 K4 C2 99.77(9) . 1_454
O31 K4 C2 113.46(8) 2_565 1_454
O3 K4 C2 18.28(8) 1_454 1_454
O2 K4 C2 43.29(9) 1_454 1_454
O3W K4 C2 113.01(9) . 1_454
O21 K4 C2 121.41(9) 2_565 1_454
O22 K4 C2 81.04(9) . 1_454
C22 K4 C2 87.63(9) . 1_454
C21 K4 C2 78.81(9) . 1_454
C1 K4 C2 25.63(9) 1_454 1_454
O23 K4 Pd2 127.15(6) . 2_565
O31 K4 Pd2 31.50(5) 2_565 2_565
O3 K4 Pd2 118.15(6) 1_454 2_565
O2 K4 Pd2 132.45(9) 1_454 2_565
O3W K4 Pd2 93.83(6) . 2_565
O21 K4 Pd2 32.10(5) 2_565 2_565
O22 K4 Pd2 106.58(6) . 2_565
C22 K4 Pd2 131.98(6) . 2_565
C21 K4 Pd2 122.40(6) . 2_565
C1 K4 Pd2 138.66(8) 1_454 2_565
C2 K4 Pd2 130.25(6) 1_454 2_565
K1 O1W K2 130.30(15) . .
K1 O1W H1W1 105(5) . .
K2 O1W H1W1 83(5) . .
K1 O1W H1W2 116(5) . .
K2 O1W H1W2 106(5) . .
H1W1 O1W H1W2 111(4) . .
K1 O1WA K2 156.3(5) . .
K1 O1WA H1W3 72(10) . .
K2 O1WA H1W3 121(10) . .
K1 O1WA H1W4 45(10) . .
K2 O1WA H1W4 133(10) . .
H1W3 O1WA H1W4 104(4) . .
K3 O2W K2 99.57(8) . .
K3 O2W H2W1 126(3) . .
K2 O2W H2W1 96(3) . .
K3 O2W H2W2 131(3) . .
K2 O2W H2W2 83(3) . .
H2W1 O2W H2W2 102(3) . .
K4 O3W K3 98.60(9) . .
K4 O3W K1 92.22(8) . 4_454
K3 O3W K1 148.52(10) . 4_454
K4 O3W H3W1 107(3) . .
K3 O3W H3W1 143(3) . .
K1 O3W H3W1 59(3) 4_454 .
K4 O3W H3W2 135(3) . .
K3 O3W H3W2 75(3) . .
K1 O3W H3W2 76(3) 4_454 .
H3W1 O3W H3W2 103(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.031(3) .
Pd1 O1 2.034(3) .
Pd1 N11 2.037(3) .
Pd1 O11 2.039(2) .
Pd1 K2 3.8366(8) 4
N1 C2 1.338(5) .
N1 C3 1.438(5) .
O1 C1 1.303(5) .
O1 K2 2.750(3) 4
O2 C1 1.235(5) .
O2 K4 2.774(3) 1_656
O2 K1 3.044(4) 4
O3 C2 1.260(4) .
O3 K4 2.762(3) 1_656
O3 K1 2.836(3) 3
C1 C2 1.564(5) .
C1 K4 3.517(4) 1_656
C2 K4 3.537(4) 1_656
C3 C4 1.409(5) .
C3 C8 1.413(5) .
C4 C5 1.414(6) .
C4 C9 1.504(6) .
C5 C6 1.383(8) .
C5 H5 0.9500 .
C6 C7 1.396(9) .
C6 H6 0.9500 .
C7 C8 1.401(7) .
C7 K1 3.539(5) 3
C7 H7 0.9500 .
C8 C10 1.523(7) .
C8 K1 3.438(4) 3
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
N11 C12 1.348(4) .
N11 C13 1.440(4) .
O11 C11 1.290(4) .
O11 K2 2.867(3) 4
O12 C11 1.243(4) .
O12 K2 2.811(3) .
O13 C12 1.254(4) .
O13 K3 2.680(3) .
O13 K2 2.789(3) .
C11 C12 1.552(5) .
C13 C14 1.414(5) .
C13 C18 1.417(5) .
C13 K3 3.343(4) .
C14 C15 1.411(5) .
C14 C19 1.518(5) .
C14 K3 3.454(4) .
C15 C16 1.400(5) .
C15 H15 0.9500 .
C16 C17 1.403(5) .
C16 H16 0.9500 .
C17 C18 1.408(5) .
C17 K3 3.489(4) .
C17 H17 0.9500 .
C18 C20 1.512(5) .
C18 K3 3.355(4) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Pd2 O31 2.023(2) .
Pd2 N31 2.035(3) .
Pd2 N21 2.039(3) .
Pd2 O21 2.039(2) .
Pd2 K4 3.7713(8) 2_564
N21 C22 1.345(4) .
N21 C23 1.445(4) .
O21 C21 1.296(4) .
O21 K4 2.817(3) 2_564
O22 C21 1.238(4) .
O22 K4 2.835(3) .
O22 K1 2.858(3) 3_454
O23 C22 1.253(4) .
O23 K3 2.676(3) .
O23 K4 2.722(3) .
C21 C22 1.544(5) .
C21 K4 3.512(3) .
C22 K4 3.483(3) .
C23 C28 1.411(5) .
C23 C24 1.420(5) .
C23 K3 3.430(3) .
C24 C25 1.405(5) .
C24 C29 1.519(5) .
C24 K3 3.499(3) .
C25 C26 1.401(5) .
C25 H25 0.9500 .
C26 C27 1.399(5) .
C26 H26 0.9500 .
C27 C28 1.402(5) .
C27 K3 3.477(4) .
C27 H27 0.9500 .
C28 C30 1.518(5) .
C28 K3 3.425(3) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N31 C32 1.351(5) .
N31 C33 1.440(4) .
O31 C31 1.301(4) .
O31 K4 2.757(3) 2_564
O32 C31 1.231(5) .
O32 K1 2.842(3) 4_453
O33 C32 1.248(4) .
O33 K2 2.681(3) 1_554
C31 C32 1.551(5) .
C33 C34 1.408(5) .
C33 C38 1.416(5) .
C34 C35 1.406(5) .
C34 C39 1.516(5) .
C35 C36 1.404(5) .
C35 H35 0.9500 .
C36 C37 1.397(6) .
C36 H36 0.9500 .
C37 C38 1.404(5) .
C37 H37 0.9500 .
C38 C40 1.516(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
K1 O1WA 2.433(13) .
K1 O3 2.836(3) 3_445
K1 O32 2.842(3) 4_556
K1 O22 2.858(3) 3_546
K1 O1W 2.869(4) .
K1 O2 3.044(4) 4_454
K1 O3W 3.351(3) 4
K1 C8 3.438(4) 3_445
K1 C7 3.539(5) 3_445
K1 K4 4.2670(15) 3_546
K1 K4 4.4382(14) 4
K1 H1W3 2.32(19) .
K1 H1W4 1.9(2) .
K2 O33 2.681(3) 1_556
K2 O1 2.750(3) 4_454
K2 O11 2.867(3) 4_454
K2 O2W 2.891(3) .
K2 O1W 2.991(4) .
K2 O1WA 2.999(13) .
K2 Pd1 3.8365(8) 4_454
K2 K3 4.3514(11) .
K2 H1W1 3.00(7) .
K2 H2W2 2.91(5) .
K3 O3W 2.785(3) .
K3 O2W 2.807(3) .
K3 H3W2 2.70(5) .
K4 O31 2.758(3) 2_565
K4 O3 2.762(3) 1_454
K4 O2 2.773(3) 1_454
K4 O3W 2.782(3) .
K4 O21 2.817(3) 2_565
K4 C1 3.517(4) 1_454
K4 C2 3.537(4) 1_454
K4 Pd2 3.7715(8) 2_565
O1W H1W1 0.831(15) .
O1W H1W2 0.833(14) .
O1WA H1W3 0.842(15) .
O1WA H1W4 0.842(15) .
O2W H2W1 0.839(14) .
O2W H2W2 0.836(14) .
O3W K1 3.351(3) 4_454
O3W H3W1 0.849(14) .
O3W H3W2 0.842(14) .
