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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101134.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_1101134
loop_
_publ_author_name
'G. Cervantes'
'V. Moreno'
'E. Molins'
'Miguel Quirós'
_publ_section_title
;
 Pd(II) and Pt(II) D-penicillamine complexes. Crystal structure
 of a tridentate D-penicillamine cluster of Pd(II)
;
_journal_name_full               Polyhedron
_journal_page_first              3343
_journal_page_last               3350
_journal_paper_doi               10.1016/S0277-5387(98)00114-4
_journal_volume                  17
_journal_year                    1998
_chemical_formula_sum            'C15 H31.75 Cl0.88 K0.88 N3 O8.38 Pd3 S3'
_chemical_formula_weight         868.80
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                91.190(10)
_cell_angle_beta                 94.500(10)
_cell_angle_gamma                108.670(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0760(10)
_cell_length_b                   11.045(2)
_cell_length_c                   24.728(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2853.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.022
_refine_ls_R_factor_obs          0.0585
_refine_ls_wR_factor_obs         0.1454
_cod_database_code               1101134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1A Pd 0.0000 0.0000 0.0000 0.0221(2) Uani 1 d . .
Pd2A Pd 0.28381(12) 0.14147(13) 0.00511(6) 0.0217(2) Uani 1 d . .
Pd3A Pd 0.09199(12) 0.30472(13) -0.01264(6) 0.0216(2) Uani 1 d . .
C11A C 0.3094(10) 0.4585(11) -0.0758(5) 0.026(3) Uiso 1 d D .
O11A O 0.1937(8) 0.4291(10) -0.0668(5) 0.031(2) Uiso 1 d D .
O21A O 0.3565(9) 0.5384(10) -0.1090(5) 0.035(2) Uiso 1 d D .
C21A C 0.4009(10) 0.4075(10) -0.0403(4) 0.021(2) Uiso 1 d D .
H11A H 0.4886(10) 0.4491(10) -0.0486(4) 0.050 Uiso 1 d R .
N1A N 0.3659(11) 0.2665(9) -0.0542(5) 0.031(3) Uiso 1 d D .
H21A H 0.4358(11) 0.2495(9) -0.0626(5) 0.050 Uiso 1 d R .
H31A H 0.3080(11) 0.2482(9) -0.0802(5) 0.050 Uiso 1 d R .
C31A C 0.4002(12) 0.4326(11) 0.0208(5) 0.029(3) Uiso 1 d D .
C41A C 0.3925(14) 0.5674(12) 0.0328(7) 0.035(3) Uiso 1 d D .
H41A H 0.3198(14) 0.5788(12) 0.0147(7) 0.070 Uiso 1 d R .
H51A H 0.4691(14) 0.6315(12) 0.0248(7) 0.070 Uiso 1 d R .
H61A H 0.3840(14) 0.5753(12) 0.0668(7) 0.070 Uiso 1 d R .
C51A C 0.5205(13) 0.4192(16) 0.0504(7) 0.041(4) Uiso 1 d D .
H71A H 0.5283(13) 0.3367(16) 0.0435(7) 0.070 Uiso 1 d R .
H81A H 0.5108(13) 0.4285(16) 0.0842(7) 0.070 Uiso 1 d R .
H91A H 0.5959(13) 0.4847(16) 0.0422(7) 0.070 Uiso 1 d R .
S1A S 0.2626(3) 0.3159(3) 0.0473(2) 0.0247(7) Uani 1 d . .
C12A C -0.1864(11) 0.0555(10) -0.0865(5) 0.027(3) Uiso 1 d D .
O12A O -0.1242(10) -0.0159(10) -0.0701(5) 0.040(3) Uiso 1 d D .
O22A O -0.2497(10) 0.0343(10) -0.1319(4) 0.036(2) Uiso 1 d D .
C22A C -0.1866(10) 0.1764(9) -0.0546(4) 0.021(2) Uiso 1 d D .
H12A H -0.2608(10) 0.1995(9) -0.0675(4) 0.050 Uiso 1 d R .
N2A N -0.0699(9) 0.2825(10) -0.0665(5) 0.027(2) Uiso 1 d D .
H22A H -0.0880(9) 0.3564(10) -0.0674(5) 0.050 Uiso 1 d R .
H32A H -0.0486(9) 0.2655(10) -0.0959(5) 0.050 Uiso 1 d R .
C32A C -0.1965(11) 0.1662(10) 0.0062(5) 0.024(3) Uiso 1 d D .
C42A C -0.3003(13) 0.0467(12) 0.0207(7) 0.036(3) Uiso 1 d D .
H42A H -0.2890(13) -0.0283(12) 0.0063(7) 0.070 Uiso 1 d R .
H52A H -0.3836(13) 0.0503(12) 0.0101(7) 0.070 Uiso 1 d R .
H62A H -0.2926(13) 0.0431(12) 0.0554(7) 0.070 Uiso 1 d R .
C52A C -0.2178(16) 0.2859(13) 0.0294(7) 0.044(4) Uiso 1 d D .
H72A H -0.1545(16) 0.3622(13) 0.0204(7) 0.070 Uiso 1 d R .
H82A H -0.2105(16) 0.2809(13) 0.0640(7) 0.070 Uiso 1 d R .
H92A H -0.3016(16) 0.2881(13) 0.0187(7) 0.070 Uiso 1 d R .
S2A S -0.0390(3) 0.1691(3) 0.0406(2) 0.0246(7) Uani 1 d . .
C13A C 0.2702(10) -0.1212(10) -0.0382(5) 0.025(3) Uiso 1 d D .
O13A O 0.3201(9) -0.0023(8) -0.0390(5) 0.034(2) Uiso 1 d D .
O23A O 0.3107(10) -0.1971(10) -0.0638(5) 0.040(3) Uiso 1 d D .
C23A C 0.1558(9) -0.1826(12) -0.0058(4) 0.025(3) Uiso 1 d D .
H13A H 0.1395(9) -0.2751(12) -0.0090(4) 0.050 Uiso 1 d R .
N3A N 0.0386(10) -0.1596(12) -0.0313(5) 0.031(3) Uiso 1 d D .
H23A H -0.0298(10) -0.2301(12) -0.0299(5) 0.050 Uiso 1 d R .
H33A H 0.0514(10) -0.1465(12) -0.0626(5) 0.050 Uiso 1 d R .
C33A C 0.1766(10) -0.1464(12) 0.0545(4) 0.025(3) Uiso 1 d D .
C43A C 0.3092(11) -0.1420(15) 0.0781(7) 0.036(3) Uiso 1 d D .
H43A H 0.3750(11) -0.0857(15) 0.0608(7) 0.070 Uiso 1 d R .
H53A H 0.3165(11) -0.2263(15) 0.0768(7) 0.070 Uiso 1 d R .
H63A H 0.3186(11) -0.1110(15) 0.1112(7) 0.070 Uiso 1 d R .
C53A C 0.0764(13) -0.2394(16) 0.0849(7) 0.043(4) Uiso 1 d D .
H73A H -0.0085(13) -0.2462(16) 0.0717(7) 0.070 Uiso 1 d R .
H83A H 0.0891(13) -0.2070(16) 0.1179(7) 0.070 Uiso 1 d R .
H93A H 0.0869(13) -0.3224(16) 0.0836(7) 0.070 Uiso 1 d R .
S3A S 0.1594(3) 0.0135(3) 0.0649(2) 0.0230(6) Uani 1 d . .
Pd1B Pd 0.47553(12) 0.44029(13) 0.74177(6) 0.0224(2) Uani 1 d . .
Pd2B Pd 0.61537(12) 0.72271(14) 0.73654(7) 0.0221(2) Uani 1 d . .
Pd3B Pd 0.78417(12) 0.53590(14) 0.75455(7) 0.0220(2) Uani 1 d . .
C11B C 0.9604(10) 0.7736(9) 0.8162(5) 0.021(2) Uiso 1 d D .
O11B O 0.9258(9) 0.6545(8) 0.8084(5) 0.030(2) Uiso 1 d D .
O21B O 1.0489(9) 0.8323(9) 0.8505(4) 0.034(2) Uiso 1 d D .
C21B C 0.8962(10) 0.8553(11) 0.7820(4) 0.023(3) Uiso 1 d D .
H11B H 0.9410(10) 0.9457(11) 0.7911(4) 0.050 Uiso 1 d R .
N1B N 0.7598(9) 0.8259(11) 0.7954(5) 0.027(2) Uiso 1 d D .
H21B H 0.7459(9) 0.8991(11) 0.8038(5) 0.050 Uiso 1 d R .
H31B H 0.7503(9) 0.7774(11) 0.8214(5) 0.050 Uiso 1 d R .
C31B C 0.9033(11) 0.8352(12) 0.7213(5) 0.026(3) Uiso 1 d D .
C41B C 1.0324(12) 0.8214(14) 0.7089(7) 0.033(3) Uiso 1 d D .
H41B H 1.0509(12) 0.7567(14) 0.7278(7) 0.070 Uiso 1 d R .
H51B H 1.0999(12) 0.9013(14) 0.7156(7) 0.070 Uiso 1 d R .
H61B H 1.0258(12) 0.7971(14) 0.6751(7) 0.070 Uiso 1 d R .
C51B C 0.8813(17) 0.9427(16) 0.6894(7) 0.050(4) Uiso 1 d D .
H71B H 0.8025(17) 0.9555(16) 0.6962(7) 0.070 Uiso 1 d R .
H81B H 0.8766(17) 0.9169(16) 0.6559(7) 0.070 Uiso 1 d R .
H91B H 0.9507(17) 1.0211(16) 0.6964(7) 0.070 Uiso 1 d R .
S1B S 0.7756(3) 0.6872(3) 0.6946(2) 0.0238(7) Uani 1 d . .
C12B C 0.5594(10) 0.2814(12) 0.8285(5) 0.024(3) Uiso 1 d D .
O12B O 0.4829(10) 0.3380(11) 0.8113(5) 0.039(3) Uiso 1 d D .
O22B O 0.5533(10) 0.2333(10) 0.8737(4) 0.036(2) Uiso 1 d D .
C22B C 0.6687(9) 0.2714(10) 0.7957(4) 0.020(2) Uiso 1 d D .
H12B H 0.6970(9) 0.2018(10) 0.8083(4) 0.050 Uiso 1 d R .
N2B N 0.7793(9) 0.3924(10) 0.8066(5) 0.025(2) Uiso 1 d D .
H22B H 0.8530(9) 0.3741(10) 0.8075(5) 0.050 Uiso 1 d R .
H32B H 0.7737(9) 0.4245(10) 0.8361(5) 0.050 Uiso 1 d R .
C32B C 0.6402(10) 0.2419(12) 0.7348(5) 0.030(3) Uiso 1 d D .
C42B C 0.7507(13) 0.2127(16) 0.7100(7) 0.042(4) Uiso 1 d D .
H42B H 0.8300(13) 0.2796(16) 0.7191(7) 0.070 Uiso 1 d R .
H52B H 0.7328(13) 0.2081(16) 0.6755(7) 0.070 Uiso 1 d R .
H62B H 0.7574(13) 0.1325(16) 0.7204(7) 0.070 Uiso 1 d R .
C52B C 0.5176(12) 0.1312(15) 0.7201(7) 0.042(4) Uiso 1 d D .
H72B H 0.4470(12) 0.1455(15) 0.7345(7) 0.070 Uiso 1 d R .
H82B H 0.5267(12) 0.0518(15) 0.7304(7) 0.070 Uiso 1 d R .
H92B H 0.5021(12) 0.1274(15) 0.6855(7) 0.070 Uiso 1 d R .
S2B S 0.6309(3) 0.3879(4) 0.7016(2) 0.0252(7) Uani 1 d . .
C13B C 0.3677(9) 0.7223(10) 0.7804(5) 0.022(2) Uiso 1 d D .
O13B O 0.4863(8) 0.7741(10) 0.7805(5) 0.034(2) Uiso 1 d D .
O23B O 0.3002(9) 0.7727(10) 0.8047(5) 0.037(2) Uiso 1 d D .
C23B C 0.2940(11) 0.5967(9) 0.7477(4) 0.026(3) Uiso 1 d D .
H13B H 0.2027(11) 0.5804(9) 0.7508(4) 0.050 Uiso 1 d R .
N3B N 0.3302(11) 0.4902(10) 0.7741(5) 0.031(3) Uiso 1 d D .
H23B H 0.2604(11) 0.4204(10) 0.7741(5) 0.050 Uiso 1 d R .
H33B H 0.3572(11) 0.5170(10) 0.8052(5) 0.050 Uiso 1 d R .
C33B C 0.3119(11) 0.5989(10) 0.6873(4) 0.025(3) Uiso 1 d D .
C43B C 0.3082(13) 0.7240(11) 0.6631(6) 0.032(3) Uiso 1 d D .
H43B H 0.3701(13) 0.7963(11) 0.6804(6) 0.070 Uiso 1 d R .
H53B H 0.2245(13) 0.7318(11) 0.6638(6) 0.070 Uiso 1 d R .
H63B H 0.3282(13) 0.7210(11) 0.6301(6) 0.070 Uiso 1 d R .
C53B C 0.2085(14) 0.4870(13) 0.6571(7) 0.042(4) Uiso 1 d D .
H73B H 0.2060(14) 0.4069(13) 0.6705(7) 0.070 Uiso 1 d R .
H83B H 0.2300(14) 0.4874(13) 0.6242(7) 0.070 Uiso 1 d R .
H93B H 0.1262(14) 0.4983(13) 0.6578(7) 0.070 Uiso 1 d R .
S3B S 0.4682(3) 0.5788(3) 0.6766(2) 0.0235(7) Uani 1 d . .
Pd1C Pd 0.75139(14) 0.18213(15) 0.50002(7) 0.0319(3) Uani 1 d . .
Pd2C Pd 0.92866(14) 0.0251(2) 0.52271(7) 0.0321(3) Uani 1 d . .
Pd3C Pd 1.04598(14) 0.33035(15) 0.51865(7) 0.0347(3) Uani 1 d . .
C11C C 1.2535(15) 0.2398(13) 0.4749(7) 0.052(5) Uiso 1 d D .
O11C O 1.2005(12) 0.3250(12) 0.4786(6) 0.052(3) Uiso 1 d D .
O21C O 1.3533(16) 0.2605(18) 0.4515(9) 0.095(6) Uiso 1 d D .
C21C C 1.2143(12) 0.1191(11) 0.5079(5) 0.036(3) Uiso 1 d D .
H11C H 1.2777(12) 0.0754(11) 0.5044(5) 0.050 Uiso 1 d R .
N1C N 1.0879(12) 0.0296(13) 0.4841(6) 0.046(4) Uiso 1 d D .
H21C H 1.0924(12) -0.0502(13) 0.4812(6) 0.050 Uiso 1 d R .
H31C H 1.0757(12) 0.0556(13) 0.4541(6) 0.050 Uiso 1 d R .
C31C C 1.2117(13) 0.1451(12) 0.5684(5) 0.035(3) Uiso 1 d D .
C41C C 1.3298(14) 0.2540(14) 0.5917(7) 0.043(4) Uiso 1 d D .
H41C H 1.3401(14) 0.3293(14) 0.5736(7) 0.070 Uiso 1 d R .
H51C H 1.4052(14) 0.2292(14) 0.5912(7) 0.070 Uiso 1 d R .
H61C H 1.3168(14) 0.2719(14) 0.6246(7) 0.070 Uiso 1 d R .
C51C C 1.2004(17) 0.0249(14) 0.5992(7) 0.050(4) Uiso 1 d D .
H71C H 1.1285(17) -0.0460(14) 0.5862(7) 0.070 Uiso 1 d R .
H81C H 1.1888(17) 0.0453(14) 0.6320(7) 0.070 Uiso 1 d R .
H91C H 1.2772(17) 0.0026(14) 0.5986(7) 0.070 Uiso 1 d R .
S1C S 1.0634(4) 0.1819(4) 0.5789(2) 0.0322(8) Uani 1 d . .
C12C C 0.7882(13) 0.4032(12) 0.4260(6) 0.043(4) Uiso 1 d D .
O12C O 0.7393(12) 0.2873(10) 0.4334(6) 0.050(3) Uiso 1 d D .
O22C O 0.7521(14) 0.4515(13) 0.3855(6) 0.065(4) Uiso 1 d D .
C22C C 0.8897(11) 0.4925(14) 0.4671(5) 0.045(4) Uiso 1 d D .
H12C H 0.9060(11) 0.5808(14) 0.4574(5) 0.050 Uiso 1 d R .
N2C N 1.0130(11) 0.4647(14) 0.4656(7) 0.044(3) Uiso 1 d D .
H22C H 1.0785(11) 0.5387(14) 0.4698(7) 0.050 Uiso 1 d R .
H32C H 1.0139(11) 0.4312(14) 0.4359(7) 0.050 Uiso 1 d R .
C32C C 0.8532(12) 0.4905(14) 0.5254(6) 0.041(4) Uiso 1 d D .
C42C C 0.9431(16) 0.6082(18) 0.5590(8) 0.061(5) Uiso 1 d D .
H42C H 1.0306(16) 0.6134(18) 0.5567(8) 0.070 Uiso 1 d R .
H52C H 0.9235(16) 0.5980(18) 0.5921(8) 0.070 Uiso 1 d R .
H62C H 0.9302(16) 0.6852(18) 0.5478(8) 0.070 Uiso 1 d R .
C52C C 0.7158(13) 0.4863(21) 0.5284(9) 0.061(5) Uiso 1 d D .
H72C H 0.6582(13) 0.4150(21) 0.5090(9) 0.070 Uiso 1 d R .
H82C H 0.7046(13) 0.5642(21) 0.5175(9) 0.070 Uiso 1 d R .
H92C H 0.6979(13) 0.4769(21) 0.5617(9) 0.070 Uiso 1 d R .
S2C S 0.8727(4) 0.3471(4) 0.5572(2) 0.0371(9) Uani 1 d . .
C13C C 0.7075(11) -0.1698(12) 0.4576(6) 0.039(4) Uiso 1 d D .
O13C O 0.8255(9) -0.1220(11) 0.4691(6) 0.046(3) Uiso 1 d D .
O23C O 0.6579(13) -0.2749(12) 0.4325(7) 0.064(4) Uiso 1 d D .
C23C C 0.6162(12) -0.1024(12) 0.4774(5) 0.037(3) Uiso 1 d D .
H13C H 0.5293(12) -0.1552(12) 0.4652(5) 0.050 Uiso 1 d R .
N3C N 0.6414(12) 0.0247(10) 0.4523(5) 0.034(3) Uiso 1 d D .
H23C H 0.5666(12) 0.0356(10) 0.4421(5) 0.050 Uiso 1 d R .
H33C H 0.6839(12) 0.0218(10) 0.4261(5) 0.050 Uiso 1 d R .
C33C C 0.6152(13) -0.0914(13) 0.5383(5) 0.037(3) Uiso 1 d D .
C43C C 0.5046(15) -0.0485(17) 0.5544(8) 0.046(4) Uiso 1 d D .
H43C H 0.5002(15) 0.0244(17) 0.5369(8) 0.070 Uiso 1 d R .
H53C H 0.5201(15) -0.0258(17) 0.5884(8) 0.070 Uiso 1 d R .
H63C H 0.4251(15) -0.1170(17) 0.5482(8) 0.070 Uiso 1 d R .
C53C C 0.6199(17) -0.2093(15) 0.5667(7) 0.048(4) Uiso 1 d D .
H73C H 0.6878(17) -0.2376(15) 0.5567(7) 0.070 Uiso 1 d R .
H83C H 0.5399(17) -0.2772(15) 0.5605(7) 0.070 Uiso 1 d R .
H93C H 0.6348(17) -0.1860(15) 0.6007(7) 0.070 Uiso 1 d R .
S3C S 0.7600(4) 0.0451(4) 0.5648(2) 0.0320(8) Uani 1 d . .
Pd1D Pd 0.82520(13) 0.35298(15) 0.24172(7) 0.0300(3) Uani 1 d . .
Pd2D Pd 0.65858(14) 0.52349(14) 0.22050(7) 0.0282(2) Uani 1 d . .
Pd3D Pd 0.96263(14) 0.64511(14) 0.22042(7) 0.0321(3) Uani 1 d . .
C11D C 0.8899(11) 0.8699(12) 0.2636(6) 0.037(3) Uiso 1 d D .
O11D O 0.9744(11) 0.8180(12) 0.2578(6) 0.048(3) Uiso 1 d D .
O21D O 0.9138(13) 0.9735(12) 0.2900(6) 0.059(4) Uiso 1 d D .
C21D C 0.7559(10) 0.8145(12) 0.2324(5) 0.034(3) Uiso 1 d D .
H11D H 0.7135(10) 0.8792(12) 0.2360(5) 0.050 Uiso 1 d R .
N1D N 0.6790(12) 0.6991(11) 0.2598(6) 0.038(3) Uiso 1 d D .
H21D H 0.6011(12) 0.7046(11) 0.2639(6) 0.050 Uiso 1 d R .
H31D H 0.7197(12) 0.7003(11) 0.2893(6) 0.050 Uiso 1 d R .
C31D C 0.7554(11) 0.7891(13) 0.1719(5) 0.033(3) Uiso 1 d D .
C41D C 0.8540(14) 0.8989(16) 0.1471(7) 0.048(4) Uiso 1 d D .
H41D H 0.9370(14) 0.9141(16) 0.1639(7) 0.070 Uiso 1 d R .
H51D H 0.8310(14) 0.9755(16) 0.1488(7) 0.070 Uiso 1 d R .
H61D H 0.8557(14) 0.8744(16) 0.1138(7) 0.070 Uiso 1 d R .
C51D C 0.6230(12) 0.7702(17) 0.1434(7) 0.045(4) Uiso 1 d D .
H71D H 0.5578(12) 0.7033(17) 0.1570(7) 0.070 Uiso 1 d R .
H81D H 0.6274(12) 0.7472(17) 0.1102(7) 0.070 Uiso 1 d R .
H91D H 0.6027(12) 0.8484(17) 0.1452(7) 0.070 Uiso 1 d R .
S1D S 0.7905(4) 0.6374(4) 0.1616(2) 0.0305(8) Uani 1 d . .
C12D C 1.0690(12) 0.4253(14) 0.3151(6) 0.043(4) Uiso 1 d D .
O12D O 0.9548(9) 0.3577(11) 0.3057(5) 0.042(3) Uiso 1 d D .
O22D O 1.1273(15) 0.4278(17) 0.3607(6) 0.081(5) Uiso 1 d D .
C22D C 1.1435(14) 0.5119(11) 0.2732(5) 0.041(4) Uiso 1 d D .
H12D H 1.2348(14) 0.5335(11) 0.2835(5) 0.050 Uiso 1 d R .
N2D N 1.1124(14) 0.6351(11) 0.2728(7) 0.045(3) Uiso 1 d D .
H22D H 1.1843(14) 0.6993(11) 0.2684(7) 0.050 Uiso 1 d R .
H32D H 1.0896(14) 0.6482(11) 0.3024(7) 0.050 Uiso 1 d R .
C32D C 1.1250(14) 0.4541(12) 0.2157(5) 0.037(3) Uiso 1 d D .
C42D C 1.1255(22) 0.3162(14) 0.2141(10) 0.069(6) Uiso 1 d D .
H42D H 1.0640(22) 0.2639(14) 0.2340(10) 0.070 Uiso 1 d R .
H52D H 1.2092(22) 0.3138(14) 0.2248(10) 0.070 Uiso 1 d R .
H62D H 1.1040(22) 0.2844(14) 0.1810(10) 0.070 Uiso 1 d R .
C52D C 1.2273(19) 0.5356(18) 0.1818(8) 0.063(6) Uiso 1 d D .
H72D H 1.2286(19) 0.6229(18) 0.1836(8) 0.070 Uiso 1 d R .
H82D H 1.2050(19) 0.5022(18) 0.1489(8) 0.070 Uiso 1 d R .
H92D H 1.3103(19) 0.5316(18) 0.1927(8) 0.070 Uiso 1 d R .
S2D S 0.9682(4) 0.4569(4) 0.1837(2) 0.0331(8) Uani 1 d . .
C13D C 0.4854(12) 0.3204(11) 0.2850(6) 0.037(3) Uiso 1 d D .
O13D O 0.5317(11) 0.4368(9) 0.2764(5) 0.041(3) Uiso 1 d D .
O23D O 0.3875(12) 0.2761(13) 0.3092(7) 0.064(4) Uiso 1 d D .
C23D C 0.5486(11) 0.2231(12) 0.2658(5) 0.030(3) Uiso 1 d D .
H13D H 0.5011(11) 0.1393(12) 0.2772(5) 0.050 Uiso 1 d R .
N3D N 0.6821(10) 0.2603(12) 0.2921(5) 0.034(3) Uiso 1 d D .
H23D H 0.6974(10) 0.1904(12) 0.3035(5) 0.050 Uiso 1 d R .
H33D H 0.6873(10) 0.3146(12) 0.3174(5) 0.050 Uiso 1 d R .
C33D C 0.5430(12) 0.2040(14) 0.2043(5) 0.037(3) Uiso 1 d D .
C43D C 0.4128(14) 0.1952(19) 0.1758(8) 0.052(5) Uiso 1 d D .
H43D H 0.3861(14) 0.2656(19) 0.1860(8) 0.070 Uiso 1 d R .
H53D H 0.3487(14) 0.1162(19) 0.1818(8) 0.070 Uiso 1 d R .
H63D H 0.4240(14) 0.1989(19) 0.1418(8) 0.070 Uiso 1 d R .
C53D C 0.5797(15) 0.0882(15) 0.1874(7) 0.043(4) Uiso 1 d D .
H73D H 0.6591(15) 0.0903(15) 0.2046(7) 0.070 Uiso 1 d R .
H83D H 0.5895(15) 0.0927(15) 0.1533(7) 0.070 Uiso 1 d R .
H93D H 0.5142(15) 0.0100(15) 0.1933(7) 0.070 Uiso 1 d R .
S3D S 0.6652(4) 0.3407(4) 0.1783(2) 0.0296(8) Uani 1 d . .
K1 K 0.1286(3) 0.6107(3) -0.1293(2) 0.0300(7) Uani 1 d . .
K2 K 0.4841(3) -0.0339(4) -0.1288(2) 0.0391(8) Uani 1 d . .
K3 K 0.2048(8) 0.0231(9) 0.3182(4) 0.077(2) Uiso 0.70 d P .
K4 K 0.4820(13) -0.5144(12) 0.3967(6) 0.068(3) Uiso 0.45 d P .
K5 K 0.4041(19) -0.5342(18) 0.3876(9) 0.081(5) Uiso 0.35 d P .
Cl1 Cl -0.1333(4) 0.5442(4) -0.0640(2) 0.0452(10) Uani 1 d . .
Cl2 Cl 0.0404(4) 0.3282(5) -0.1952(2) 0.0449(10) Uani 1 d . .
Cl3 Cl 0.2043(6) 0.7730(6) 0.4827(3) 0.0527(15) Uiso 0.75 d P .
Cl4 Cl 0.3105(14) 0.8853(15) 0.2346(7) 0.066(4) Uiso 0.40 d P .
Cl5 Cl 0.4299(17) 0.8090(18) 0.2790(9) 0.071(4) Uiso 0.35 d P .
O1W O 0.5667(15) -0.2101(15) -0.0660(8) 0.064(4) Uiso 1 d . .
O2W O 0.1385(14) 0.1327(15) -0.1303(7) 0.061(4) Uiso 1 d . .
O3W O 0.8258(13) 0.6957(14) 0.3597(7) 0.055(3) Uiso 1 d . .
O4W O 0.6505(15) -0.3803(15) -0.1293(8) 0.063(4) Uiso 1 d . .
O5W O 0.6974(14) 1.0124(15) 0.3351(7) 0.062(4) Uiso 1 d . .
O6W O 0.2885(15) 0.0288(16) -0.1911(8) 0.067(4) Uiso 1 d . .
O7W O 0.1909(20) 0.1822(21) -0.2697(11) 0.070(6) Uiso 0.75 d P .
O8W O 1.0537(21) 0.1442(22) 0.3796(11) 0.072(6) Uiso 0.75 d P .
O9W O 1.3866(23) 0.0307(24) 0.4121(12) 0.061(6) Uiso 0.60 d P .
O10W O 0.0895(21) -0.2051(23) 0.3692(11) 0.075(6) Uiso 0.75 d P .
O11W O 0.7462(23) -0.2799(24) 0.0109(12) 0.068(7) Uiso 0.65 d P .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1A N3A 2.090(12) . ?
Pd1A O12A 2.094(11) . ?
Pd1A S3A 2.257(4) . ?
Pd1A S2A 2.278(4) . ?
Pd1A Pd2A 3.0206(14) . ?
Pd1A Pd3A 3.2189(15) . ?
Pd2A O13A 2.068(10) . ?
Pd2A N1A 2.091(12) . ?
Pd2A S1A 2.258(4) . ?
Pd2A S3A 2.290(4) . ?
Pd2A Pd3A 3.2088(14) . ?
Pd3A O11A 2.067(10) . ?
Pd3A N2A 2.092(11) . ?
Pd3A S2A 2.253(4) . ?
Pd3A S1A 2.276(4) . ?
C11A O21A 1.236(11) . ?
C11A O11A 1.256(11) . ?
C11A C21A 1.535(11) . ?
O11A K1 2.795(11) . ?
O21A K1 2.893(10) . ?
C21A N1A 1.504(11) . ?
C21A C31A 1.531(12) . ?
N1A O2W 2.97(2) . ?
C31A C51A 1.520(12) . ?
C31A C41A 1.542(12) . ?
C31A S1A 1.830(14) . ?
C12A O22A 1.253(11) . ?
C12A O12A 1.257(11) . ?
C12A C22A 1.536(11) . ?
O22A K2 2.808(11) 1_455 ?
C22A N2A 1.495(11) . ?
C22A C32A 1.519(11) . ?
N2A Cl1 3.185(12) . ?
C32A C42A 1.519(12) . ?
C32A C52A 1.524(12) . ?
C32A S2A 1.871(12) . ?
C13A O23A 1.252(11) . ?
C13A O13A 1.253(11) . ?
C13A C23A 1.530(11) . ?
O13A K2 3.058(12) . ?
O23A K1 2.792(12) 1_545 ?
O23A K2 2.812(12) . ?
O23A O1W 2.89(2) . ?
C23A N3A 1.495(11) . ?
C23A C33A 1.516(12) . ?
N3A Cl1 3.262(13) 1_545 ?
C33A C53A 1.512(12) . ?
C33A C43A 1.523(12) . ?
C33A S3A 1.851(13) . ?
Pd1B N3B 2.070(12) . ?
Pd1B O12B 2.088(11) . ?
Pd1B S3B 2.259(4) . ?
Pd1B S2B 2.273(4) . ?
Pd1B Pd2B 3.017(2) . ?
Pd1B Pd3B 3.2259(13) . ?
Pd2B O13B 2.070(10) . ?
Pd2B N1B 2.092(12) . ?
Pd2B S1B 2.258(3) . ?
Pd2B S3B 2.289(4) . ?
Pd2B Pd3B 3.2137(14) . ?
Pd3B N2B 2.053(12) . ?
Pd3B O11B 2.058(10) . ?
Pd3B S2B 2.249(4) . ?
Pd3B S1B 2.277(4) . ?
C11B O21B 1.242(11) . ?
C11B O11B 1.253(11) . ?
C11B C21B 1.543(11) . ?
O11B K1 2.800(10) 1_656 ?
O21B K1 2.895(11) 1_656 ?
C21B N1B 1.506(11) . ?
C21B C31B 1.525(12) . ?
N1B O4W 2.98(2) 1_566 ?
C31B C51B 1.511(13) . ?
C31B C41B 1.539(12) . ?
C31B S1B 1.853(13) . ?
C12B O22B 1.245(11) . ?
C12B O12B 1.259(11) . ?
C12B C22B 1.540(11) . ?
O22B K2 2.799(11) 1_556 ?
C22B N2B 1.498(11) . ?
C22B C32B 1.521(12) . ?
N2B Cl2 3.194(11) 1_656 ?
C32B C52B 1.521(13) . ?
C32B C42B 1.530(12) . ?
C32B S2B 1.853(14) . ?
C13B O23B 1.246(11) . ?
C13B O13B 1.254(10) . ?
C13B C23B 1.540(11) . ?
O13B K2 3.063(12) 1_566 ?
O23B K1 2.812(12) 1_556 ?
O23B K2 2.822(11) 1_566 ?
O23B O6W 2.87(2) 1_566 ?
C23B N3B 1.506(11) . ?
C23B C33B 1.522(12) . ?
N3B Cl2 3.293(13) 1_556 ?
C33B C53B 1.522(12) . ?
C33B C43B 1.528(12) . ?
C33B S3B 1.852(12) . ?
Pd1C O12C 2.055(13) . ?
Pd1C N3C 2.058(13) . ?
Pd1C S3C 2.244(4) . ?
Pd1C S2C 2.270(5) . ?
Pd1C Pd2C 3.037(2) . ?
Pd1C Pd3C 3.139(2) . ?
Pd2C O13C 2.046(12) . ?
Pd2C N1C 2.058(14) . ?
Pd2C S1C 2.252(4) . ?
Pd2C S3C 2.275(4) . ?
Pd2C Pd3C 3.208(2) . ?
Pd3C O11C 2.059(13) . ?
Pd3C N2C 2.099(15) . ?
Pd3C S2C 2.265(5) . ?
Pd3C S1C 2.281(4) . ?
C11C O21C 1.246(13) . ?
C11C O11C 1.264(12) . ?
C11C C21C 1.537(12) . ?
O11C K5 3.36(3) 1_665 ?
O21C K5 2.73(3) 1_665 ?
O21C O9W 2.84(3) . ?
O21C K4 2.87(2) 1_665 ?
C21C N1C 1.497(12) . ?
C21C C31C 1.521(12) . ?
N1C O8W 2.95(3) . ?
C31C C51C 1.519(13) . ?
C31C C41C 1.529(13) . ?
C31C S1C 1.849(15) . ?
C12C O12C 1.244(12) . ?
C12C O22C 1.244(12) . ?
C12C C22C 1.528(12) . ?
O22C O3W 2.66(2) . ?
O22C K4 3.16(2) 1_565 ?
C22C N2C 1.496(12) . ?
C22C C32C 1.525(13) . ?
C32C C52C 1.515(13) . ?
C32C C42C 1.539(13) . ?
C32C S2C 1.85(2) . ?
C13C O23C 1.241(12) . ?
C13C O13C 1.250(11) . ?
C13C C23C 1.536(12) . ?
O23C O3W 2.77(2) 1_545 ?
O23C K4 2.81(2) . ?
O23C K5 3.40(2) . ?
C23C N3C 1.499(12) . ?
C23C C33C 1.509(12) . ?
N3C O9W 2.94(3) 1_455 ?
C33C C53C 1.507(13) . ?
C33C C43C 1.524(13) . ?
C33C S3C 1.88(2) . ?
Pd1D O12D 2.039(12) . ?
Pd1D N3D 2.106(13) . ?
Pd1D S3D 2.240(4) . ?
Pd1D S2D 2.269(4) . ?
Pd1D Pd2D 3.057(2) . ?
Pd1D Pd3D 3.171(2) . ?
Pd2D O13D 2.073(12) . ?
Pd2D N1D 2.089(13) . ?
Pd2D S1D 2.252(4) . ?
Pd2D S3D 2.278(4) . ?
Pd2D Pd3D 3.202(2) . ?
Pd3D N2D 2.057(15) . ?
Pd3D O11D 2.065(12) . ?
Pd3D S2D 2.272(4) . ?
Pd3D S1D 2.283(4) . ?
C11D O21D 1.246(12) . ?
C11D O11D 1.260(11) . ?
C11D C21D 1.547(11) . ?
O11D O10W 2.99(3) 1_665 ?
O11D K3 3.07(2) 1_665 ?
O21D O5W 2.87(2) . ?
O21D O8W 2.88(3) 1_565 ?
O21D K3 3.11(2) 1_665 ?
C21D N1D 1.498(12) . ?
C21D C31D 1.515(12) . ?
N1D O3W 2.86(2) . ?
C31D C51D 1.526(13) . ?
C31D C41D 1.526(13) . ?
C31D S1D 1.854(15) . ?
C12D O12D 1.247(12) . ?
C12D O22D 1.251(12) . ?
C12D C22D 1.529(12) . ?
O22D K5 2.98(2) 1_665 ?
C22D N2D 1.506(12) . ?
C22D C32D 1.517(12) . ?
N2D Cl4 3.15(2) 1_655 ?
C32D C42D 1.524(13) . ?
C32D C52D 1.525(13) . ?
C32D S2D 1.86(2) . ?
C13D O23D 1.243(12) . ?
C13D O13D 1.253(11) . ?
C13D C23D 1.544(11) . ?
O13D K4 3.13(2) 1_565 ?
O13D K5 3.24(2) 1_565 ?
O23D K5 2.78(3) 1_565 ?
O23D K3 2.90(2) . ?
O23D K4 3.00(2) 1_565 ?
C23D N3D 1.492(11) . ?
C23D C33D 1.524(12) . ?
C33D C53D 1.521(13) . ?
C33D C43D 1.528(13) . ?
C33D S3D 1.84(2) . ?
K1 O23A 2.792(12) 1_565 ?
K1 O11B 2.800(10) 1_454 ?
K1 O23B 2.812(12) 1_554 ?
K1 O21B 2.895(11) 1_454 ?
K1 Cl2 3.308(6) . ?
K1 Cl1 3.313(6) . ?
K2 O22B 2.799(11) 1_554 ?
K2 O22A 2.808(11) 1_655 ?
K2 O23B 2.822(11) 1_544 ?
K2 O6W 2.83(2) . ?
K2 O1W 2.84(2) . ?
K2 O13B 3.063(12) 1_544 ?
K3 O10W 2.81(3) . ?
K3 O9W 2.93(3) 1_455 ?
K3 O8W 2.94(3) 1_455 ?
K3 Cl4 3.06(2) 1_545 ?
K3 O11D 3.07(2) 1_445 ?
K3 O21D 3.11(2) 1_445 ?
K4 O21C 2.87(2) 1_445 ?
K4 O23D 3.00(2) 1_545 ?
K4 O13D 3.13(2) 1_545 ?
K4 O22C 3.16(2) 1_545 ?
K5 O21C 2.73(3) 1_445 ?
K5 O23D 2.78(3) 1_545 ?
K5 O22D 2.98(2) 1_445 ?
K5 O13D 3.24(2) 1_545 ?
K5 O11C 3.36(2) 1_445 ?
Cl1 O4W 3.12(2) 1_465 ?
Cl1 N3A 3.262(13) 1_565 ?
Cl2 O2W 3.13(2) . ?
Cl2 N2B 3.194(11) 1_454 ?
Cl2 N3B 3.293(12) 1_554 ?
Cl2 O7W 3.29(2) . ?
Cl3 O10W 3.04(3) 1_565 ?
Cl4 K3 3.06(2) 1_565 ?
Cl4 N2D 3.15(2) 1_455 ?
Cl5 O5W 3.27(2) . ?
O1W O4W 2.84(2) . ?
O1W O11W 2.93(3) . ?
O2W O6W 2.81(2) . ?
O3W O10W 2.76(3) 1_665 ?
O3W O23C 2.77(2) 1_565 ?
O4W N1B 2.98(2) 1_544 ?
O4W Cl1 3.12(2) 1_645 ?
O6W O23B 2.87(2) 1_544 ?
O6W O7W 2.97(3) . ?
O8W O21D 2.88(3) 1_545 ?
O8W K3 2.94(3) 1_655 ?
O9W K3 2.93(3) 1_655 ?
O9W N3C 2.94(3) 1_655 ?
O10W O3W 2.76(3) 1_445 ?
O10W O11D 2.99(3) 1_445 ?
O10W Cl3 3.04(3) 1_545 ?
