#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100276.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_7100276
loop_
_publ_author_name
'R. Vilar-Compte'
'J.A.T.-C. Romero'
'A.J.P. White'
_publ_section_title
;
A di-palladium urea complex as molecular receptor for anions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509565d
_journal_year                    2005
_chemical_formula_sum            'C79 H84 Cl8 F9 N4 Na O12 P4 Pd2 S5'
_chemical_formula_weight         2256.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.025(9)
_cell_angle_beta                 96.742(18)
_cell_angle_gamma                99.811(18)
_cell_formula_units_Z            2
_cell_length_a                   13.819(4)
_cell_length_b                   15.492(3)
_cell_length_c                   23.828(4)
_cell_measurement_temperature    183(2)
_cell_volume                     4832.6(19)
_diffrn_ambient_temperature      183(2)
_exptl_crystal_density_diffrn    1.550
_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 
;
_cod_database_code               7100276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.10623(4) 0.45031(3) 0.70773(2) 0.02444(15) Uani 1 1 d . . .
Pd2 Pd 0.22778(4) 0.62687(3) 0.81781(2) 0.02768(15) Uani 1 1 d . . .
S1 S 0.14394(13) 0.47654(11) 0.81096(7) 0.0301(4) Uani 1 1 d . . .
S2 S 0.24532(13) 0.57091(11) 0.71928(7) 0.0280(4) Uani 1 1 d . . .
P1 P -0.03399(13) 0.34374(12) 0.70226(7) 0.0286(4) Uani 1 1 d . . .
P2 P 0.06893(13) 0.43580(11) 0.60904(7) 0.0274(4) Uani 1 1 d . . .
P3 P 0.30214(15) 0.76886(12) 0.81437(8) 0.0350(4) Uani 1 1 d . . .
P4 P 0.19861(16) 0.67379(13) 0.91123(8) 0.0403(5) Uani 1 1 d . . .
C1 C 0.2440(6) 0.4185(5) 0.8290(3) 0.0377(17) Uani 1 1 d . . .
H1A H 0.2801 0.4056 0.7956 0.045 Uiso 1 1 calc R . .
H1B H 0.2919 0.4579 0.8630 0.045 Uiso 1 1 calc R . .
C2 C 0.2007(6) 0.3302(5) 0.8433(3) 0.0436(19) Uani 1 1 d . . .
H2A H 0.1580 0.3425 0.8735 0.052 Uiso 1 1 calc R . .
H2B H 0.1587 0.2884 0.8079 0.052 Uiso 1 1 calc R . .
N3 N 0.2788(6) 0.2878(5) 0.8641(3) 0.0524(18) Uani 1 1 d D . .
H3 H 0.295(7) 0.297(6) 0.9030(7) 0.07(3) Uiso 1 1 d D . .
C4 C 0.3249(6) 0.2379(5) 0.8263(4) 0.046(2) Uani 1 1 d . . .
O4 O 0.2995(4) 0.2227(4) 0.7734(2) 0.0472(13) Uani 1 1 d . C .
N5 N 0.4025(6) 0.2084(5) 0.8520(4) 0.064(2) Uani 1 1 d D . .
H5 H 0.419(6) 0.242(5) 0.8891(13) 0.05(3) Uiso 1 1 d D . .
C6 C 0.4230(4) 0.0830(4) 0.7735(2) 0.059(2) Uani 1 1 d G . .
H6A H 0.3643 0.0864 0.7498 0.071 Uiso 1 1 calc R . .
C7 C 0.4766(5) 0.0170(4) 0.7540(3) 0.069(3) Uani 1 1 d G . .
H7A H 0.4545 -0.0246 0.7169 0.083 Uiso 1 1 calc R . .
C8 C 0.5625(5) 0.0120(5) 0.7888(4) 0.094(4) Uani 1 1 d G . .
H8A H 0.5991 -0.0331 0.7754 0.112 Uiso 1 1 calc R . .
C9 C 0.5949(5) 0.0728(6) 0.8430(4) 0.111(5) Uani 1 1 d G . .
H9A H 0.6536 0.0694 0.8668 0.134 Uiso 1 1 calc R . .
C10 C 0.5413(5) 0.1388(5) 0.8625(3) 0.094(4) Uani 1 1 d G . .
H10A H 0.5634 0.1804 0.8996 0.112 Uiso 1 1 calc R . .
C11 C 0.4554(5) 0.1438(4) 0.8278(3) 0.060(2) Uani 1 1 d G . .
C12 C 0.3614(5) 0.5283(5) 0.7265(3) 0.0333(16) Uani 1 1 d . . .
H12A H 0.4086 0.5677 0.7608 0.040 Uiso 1 1 calc R . .
H12B H 0.3473 0.4663 0.7322 0.040 Uiso 1 1 calc R . .
C13 C 0.4063(6) 0.5275(6) 0.6718(4) 0.045(2) Uani 1 1 d . . .
H13A H 0.3596 0.4865 0.6378 0.054 Uiso 1 1 calc R . .
H13B H 0.4177 0.5891 0.6654 0.054 Uiso 1 1 calc R . .
N14 N 0.5012(5) 0.4967(5) 0.6770(3) 0.0511(18) Uani 1 1 d D . .
H14 H 0.559(3) 0.538(4) 0.685(4) 0.05(2) Uiso 1 1 d D . .
C15 C 0.5034(6) 0.4104(6) 0.6731(4) 0.046(2) Uani 1 1 d . . .
O15 O 0.4241(4) 0.3523(3) 0.6611(2) 0.0433(12) Uani 1 1 d . C .
N16 N 0.5936(6) 0.3893(5) 0.6816(4) 0.067(2) Uani 1 1 d D . .
H16 H 0.640(9) 0.441(6) 0.694(7) 0.17(7) Uiso 1 1 d D . .
C17 C 0.5890(5) 0.2367(4) 0.6241(2) 0.071(3) Uani 1 1 d G . .
H17A H 0.5652 0.2523 0.5894 0.085 Uiso 1 1 calc R . .
C18 C 0.6043(6) 0.1496(4) 0.6216(3) 0.087(4) Uani 1 1 d G . .
H18A H 0.5909 0.1057 0.5852 0.105 Uiso 1 1 calc R . .
C19 C 0.6392(6) 0.1267(4) 0.6723(4) 0.098(4) Uani 1 1 d G . .
H19A H 0.6497 0.0672 0.6706 0.118 Uiso 1 1 calc R . .
C20 C 0.6588(5) 0.1910(5) 0.7255(3) 0.085(3) Uani 1 1 d G . .
H20A H 0.6827 0.1754 0.7602 0.102 Uiso 1 1 calc R . .
C21 C 0.6436(5) 0.2781(4) 0.7281(2) 0.070(3) Uani 1 1 d G . .
H21A H 0.6570 0.3220 0.7644 0.084 Uiso 1 1 calc R . .
C22 C 0.6087(4) 0.3009(3) 0.6773(3) 0.054(2) Uani 1 1 d G . .
C23 C -0.1428(5) 0.3555(5) 0.6562(3) 0.0342(16) Uani 1 1 d . . .
H23A H -0.1998 0.3086 0.6582 0.041 Uiso 1 1 calc R . .
H23B H -0.1586 0.4152 0.6727 0.041 Uiso 1 1 calc R . .
C24 C -0.1343(5) 0.3479(5) 0.5918(3) 0.0370(17) Uani 1 1 d . . .
H24A H -0.1116 0.2914 0.5759 0.044 Uiso 1 1 calc R . .
H24B H -0.2011 0.3437 0.5697 0.044 Uiso 1 1 calc R . .
C25 C -0.0626(5) 0.4277(5) 0.5821(3) 0.0334(16) Uani 1 1 d . . .
H25A H -0.0822 0.4843 0.6013 0.040 Uiso 1 1 calc R . .
H25B H -0.0705 0.4238 0.5397 0.040 Uiso 1 1 calc R . .
C26 C -0.1093(4) 0.4268(3) 0.7981(2) 0.046(2) Uani 1 1 d G . .
H26A H -0.1063 0.4758 0.7801 0.055 Uiso 1 1 calc R . .
C27 C -0.1444(4) 0.4332(3) 0.8509(2) 0.058(2) Uani 1 1 d G . .
H27A H -0.1654 0.4865 0.8690 0.069 Uiso 1 1 calc R . .
C28 C -0.1488(5) 0.3615(4) 0.87732(18) 0.064(3) Uani 1 1 d G . .
H28A H -0.1728 0.3659 0.9134 0.076 Uiso 1 1 calc R . .
C29 C -0.1180(5) 0.2835(3) 0.8509(2) 0.066(3) Uani 1 1 d G . .
H29A H -0.1210 0.2346 0.8690 0.079 Uiso 1 1 calc R . .
C30 C -0.0829(4) 0.2772(3) 0.7981(2) 0.0455(19) Uani 1 1 d G . .
H30A H -0.0619 0.2238 0.7801 0.055 Uiso 1 1 calc R . .
C31 C -0.0785(4) 0.3488(3) 0.77173(16) 0.0348(17) Uani 1 1 d G . .
C32 C -0.0968(3) 0.1590(3) 0.6483(2) 0.050(2) Uani 1 1 d G . .
H32A H -0.1623 0.1705 0.6439 0.060 Uiso 1 1 calc R . .
C33 C -0.0812(4) 0.0719(3) 0.6276(3) 0.063(3) Uani 1 1 d G . .
H33A H -0.1360 0.0240 0.6090 0.075 Uiso 1 1 calc R . .
C34 C 0.0145(4) 0.0550(2) 0.6341(3) 0.065(3) Uani 1 1 d G . .
H34A H 0.0252 -0.0044 0.6199 0.078 Uiso 1 1 calc R . .
C35 C 0.0947(3) 0.1252(3) 0.6613(3) 0.063(3) Uani 1 1 d G . .
H35A H 0.1602 0.1136 0.6657 0.076 Uiso 1 1 calc R . .
C36 C 0.0791(3) 0.2122(3) 0.6820(2) 0.0449(19) Uani 1 1 d G . .
H36A H 0.1339 0.2602 0.7006 0.054 Uiso 1 1 calc R . .
C37 C -0.0166(3) 0.2291(2) 0.6755(2) 0.0313(16) Uani 1 1 d G . .
C38 C 0.0508(3) 0.2899(4) 0.5120(2) 0.054(2) Uani 1 1 d G . .
H38A H -0.0078 0.3073 0.4972 0.065 Uiso 1 1 calc R . .
C39 C 0.0816(4) 0.2160(4) 0.47972(19) 0.069(3) Uani 1 1 d G . .
H39A H 0.0441 0.1828 0.4429 0.083 Uiso 1 1 calc R . .
C40 C 0.1673(5) 0.1905(3) 0.5014(2) 0.066(3) Uani 1 1 d G . .
H40A H 0.1884 0.1400 0.4793 0.079 Uiso 1 1 calc R . .
C41 C 0.2222(4) 0.2390(4) 0.5553(2) 0.069(3) Uani 1 1 d G . .
H41A H 0.2807 0.2216 0.5701 0.083 Uiso 1 1 calc R . .
C42 C 0.1913(4) 0.3129(4) 0.58758(17) 0.049(2) Uani 1 1 d G . .
H42A H 0.2288 0.3461 0.6244 0.059 Uiso 1 1 calc R . .
C43 C 0.1056(4) 0.3384(3) 0.56593(18) 0.0320(16) Uani 1 1 d G . .
C44 C 0.2074(3) 0.5280(2) 0.55476(19) 0.0355(17) Uani 1 1 d G . .
H44A H 0.2241 0.4712 0.5400 0.043 Uiso 1 1 calc R . .
C45 C 0.2598(3) 0.6058(3) 0.5438(2) 0.048(2) Uani 1 1 d G . .
H45A H 0.3123 0.6021 0.5215 0.057 Uiso 1 1 calc R . .
C46 C 0.2353(4) 0.6890(3) 0.5654(2) 0.052(2) Uani 1 1 d G . .
H46A H 0.2711 0.7422 0.5580 0.062 Uiso 1 1 calc R . .
C47 C 0.1585(4) 0.6945(2) 0.5980(2) 0.048(2) Uani 1 1 d G . .
H47A H 0.1418 0.7514 0.6128 0.058 Uiso 1 1 calc R . .
C48 C 0.1061(3) 0.6167(3) 0.60897(19) 0.0395(18) Uani 1 1 d G . .
H48A H 0.0536 0.6205 0.6312 0.047 Uiso 1 1 calc R . .
C49 C 0.1305(3) 0.5335(2) 0.58734(19) 0.0312(16) Uani 1 1 d G . .
C50 C 0.2835(8) 0.7745(6) 0.9581(3) 0.056(2) Uani 1 1 d . . .
H50A H 0.2583 0.7919 0.9954 0.067 Uiso 1 1 calc R . .
H50B H 0.3495 0.7596 0.9670 0.067 Uiso 1 1 calc R . .
C51 C 0.2959(8) 0.8552(5) 0.9309(4) 0.063(3) Uani 1 1 d . . .
H51A H 0.2295 0.8614 0.9135 0.076 Uiso 1 1 calc R . .
H51B H 0.3250 0.9110 0.9619 0.076 Uiso 1 1 calc R . .
C52 C 0.3618(7) 0.8460(6) 0.8841(3) 0.053(2) Uani 1 1 d . . .
H52A H 0.4212 0.8247 0.8987 0.064 Uiso 1 1 calc R . .
H52B H 0.3849 0.9066 0.8777 0.064 Uiso 1 1 calc R . .
C53 C 0.2979(3) 0.5770(4) 0.9751(2) 0.056(2) Uani 1 1 d G . .
H53A H 0.3564 0.6177 0.9730 0.067 Uiso 1 1 calc R . .
C54 C 0.3049(4) 0.5070(4) 1.0020(3) 0.073(3) Uani 1 1 d G . .
H54A H 0.3683 0.4998 1.0184 0.088 Uiso 1 1 calc R . .
C55 C 0.2193(5) 0.4475(3) 1.0050(2) 0.064(3) Uani 1 1 d G . .
H55A H 0.2242 0.3997 1.0234 0.076 Uiso 1 1 calc R . .
C56 C 0.1267(4) 0.4581(3) 0.9811(2) 0.056(2) Uani 1 1 d G . .
H56A H 0.0682 0.4174 0.9832 0.067 Uiso 1 1 calc R . .
C57 C 0.1196(3) 0.5280(3) 0.9542(2) 0.0426(19) Uani 1 1 d G . .
H57A H 0.0563 0.5352 0.9379 0.051 Uiso 1 1 calc R . .
C58 C 0.2052(4) 0.5875(3) 0.9512(2) 0.0430(19) Uani 1 1 d G . .
C59 C 0.0458(5) 0.7324(5) 0.96616(19) 0.076(3) Uani 1 1 d G . .
H59A H 0.0914 0.7440 1.0014 0.091 Uiso 1 1 calc R . .
C60 C -0.0491(5) 0.7503(5) 0.9678(3) 0.094(4) Uani 1 1 d G . .
H60A H -0.0685 0.7741 1.0042 0.113 Uiso 1 1 calc R . .
C61 C -0.1158(4) 0.7333(5) 0.9163(3) 0.080(3) Uani 1 1 d G . .
H61A H -0.1807 0.7455 0.9174 0.096 Uiso 1 1 calc R . .
C62 C -0.0874(4) 0.6984(5) 0.8631(3) 0.074(3) Uani 1 1 d G . .
H62A H -0.1330 0.6867 0.8278 0.088 Uiso 1 1 calc R . .
C63 C 0.0075(4) 0.6804(4) 0.86142(19) 0.059(2) Uani 1 1 d G . .
H63A H 0.0269 0.6566 0.8251 0.071 Uiso 1 1 calc R . .
C64 C 0.0742(3) 0.6974(4) 0.9130(2) 0.045(2) Uani 1 1 d G . .
C65 C 0.2369(4) 0.9160(3) 0.7862(3) 0.067(3) Uani 1 1 d G . .
H65A H 0.3007 0.9497 0.8056 0.081 Uiso 1 1 calc R . .
C66 C 0.1686(5) 0.9588(3) 0.7615(3) 0.081(3) Uani 1 1 d G . .
H66A H 0.1858 1.0217 0.7641 0.097 Uiso 1 1 calc R . .
C67 C 0.0753(4) 0.9094(4) 0.7331(3) 0.079(3) Uani 1 1 d G . .
H67A H 0.0287 0.9386 0.7162 0.094 Uiso 1 1 calc R . .
C68 C 0.0503(3) 0.8172(4) 0.7293(3) 0.066(3) Uani 1 1 d G . .
H68A H -0.0135 0.7835 0.7099 0.079 Uiso 1 1 calc R . .
C69 C 0.1185(4) 0.7745(3) 0.7539(3) 0.053(2) Uani 1 1 d G . .
H69A H 0.1014 0.7115 0.7513 0.063 Uiso 1 1 calc R . .
C70 C 0.2119(3) 0.8238(3) 0.7824(2) 0.0364(17) Uani 1 1 d G . .
C71 C 0.3885(3) 0.7834(3) 0.71516(19) 0.0416(18) Uani 1 1 d G . .
H71A H 0.3270 0.7952 0.6997 0.050 Uiso 1 1 calc R . .
C72 C 0.4650(4) 0.7805(4) 0.68214(17) 0.053(2) Uani 1 1 d G . .
H72A H 0.4557 0.7905 0.6441 0.064 Uiso 1 1 calc R . .
C73 C 0.5550(3) 0.7632(4) 0.7047(2) 0.055(2) Uani 1 1 d G . .
H73A H 0.6072 0.7613 0.6822 0.066 Uiso 1 1 calc R . .
C74 C 0.5686(3) 0.7486(4) 0.7603(2) 0.058(2) Uani 1 1 d G . .
H74A H 0.6301 0.7367 0.7757 0.070 Uiso 1 1 calc R . .
C75 C 0.4922(3) 0.7514(4) 0.79334(17) 0.0452(19) Uani 1 1 d G . .
H75A H 0.5014 0.7415 0.8313 0.054 Uiso 1 1 calc R . .
C76 C 0.4021(3) 0.7688(3) 0.77076(17) 0.0339(17) Uani 1 1 d G . .
Na Na 0.3908(5) 0.2101(4) 0.6877(3) 0.126(2) Uani 1 1 d . . .
S80 S 0.8004(6) 0.6171(5) 0.6947(3) 0.080(4) Uani 0.661(10) 1 d PD A 1
O80A O 0.8934(8) 0.5921(11) 0.6958(7) 0.070(5) Uani 0.661(10) 1 d PDU A 1
O80B O 0.8072(9) 0.7136(6) 0.7171(6) 0.082(4) Uani 0.661(10) 1 d PDU A 1
O80C O 0.7275(7) 0.5648(7) 0.7169(5) 0.074(3) Uani 0.661(10) 1 d PDU A 1
C80 C 0.7512(9) 0.5975(8) 0.6191(6) 0.082(5) Uani 0.661(10) 1 d PD A 1
F80A F 0.6649(8) 0.6239(8) 0.6122(5) 0.111(4) Uani 0.661(10) 1 d PDU A 1
F80B F 0.7361(8) 0.5096(7) 0.5945(5) 0.119(4) Uani 0.661(10) 1 d PDU A 1
F80C F 0.8152(10) 0.6403(10) 0.5912(6) 0.134(5) Uani 0.661(10) 1 d PDU A 1
S80A S 0.8053(9) 0.6269(8) 0.6932(3) 0.029(3) Uiso 0.339(10) 1 d PD A 2
O80D O 0.9004(14) 0.605(2) 0.7001(12) 0.067(9) Uiso 0.339(10) 1 d PDU A 2
O80E O 0.7241(16) 0.5518(13) 0.6811(10) 0.107(8) Uiso 0.339(10) 1 d PDU A 2
O80F O 0.794(2) 0.7035(13) 0.7357(8) 0.074(7) Uiso 0.339(10) 1 d PDU A 2
C80A C 0.7976(12) 0.6622(11) 0.6260(7) 0.053(7) Uiso 0.339(10) 1 d PD A 2
F80D F 0.7095(13) 0.6821(16) 0.6111(9) 0.117(7) Uiso 0.339(10) 1 d PDU A 2
F80E F 0.8655(15) 0.7352(13) 0.6305(9) 0.137(8) Uiso 0.339(10) 1 d PDU A 2
F80F F 0.8088(19) 0.5967(14) 0.5818(7) 0.108(8) Uiso 0.339(10) 1 d PDU A 2
S81 S 0.4141(7) 0.2514(4) 1.0148(2) 0.0614(16) Uani 0.632(14) 1 d PD B 1
O81A O 0.4742(11) 0.2730(9) 0.9711(5) 0.103(5) Uani 0.632(14) 1 d PDU B 1
O81B O 0.4694(13) 0.2781(8) 1.0703(4) 0.105(5) Uani 0.632(14) 1 d PDU B 1
O81C O 0.3232(12) 0.2778(12) 1.0047(8) 0.144(6) Uani 0.632(14) 1 d PDU B 1
C81 C 0.3883(11) 0.1307(10) 0.9957(5) 0.100(8) Uani 0.632(14) 1 d PD B 1
F81A F 0.3361(16) 0.0961(9) 1.0320(7) 0.158(6) Uani 0.632(14) 1 d PDU B 1
F81B F 0.3373(14) 0.0947(10) 0.9417(5) 0.142(7) Uani 0.632(14) 1 d PDU B 1
F81C F 0.4719(10) 0.0986(7) 0.9979(6) 0.120(5) Uani 0.632(14) 1 d PDU B 1
S81A S 0.3779(9) 0.2320(7) 1.0164(5) 0.064(4) Uiso 0.368(14) 1 d PD B 2
O81D O 0.4665(14) 0.2574(15) 0.9933(11) 0.083(7) Uiso 0.368(14) 1 d PDU B 2
O81E O 0.383(2) 0.2591(14) 1.0758(7) 0.109(7) Uiso 0.368(14) 1 d PDU B 2
O81F O 0.2909(13) 0.2479(12) 0.9829(8) 0.066(5) Uiso 0.368(14) 1 d PDU B 2
C81A C 0.3564(14) 0.1105(12) 0.9986(8) 0.107(17) Uiso 0.368(14) 1 d PD B 2
F81D F 0.2728(15) 0.0774(12) 1.0164(9) 0.112(7) Uiso 0.368(14) 1 d PDU B 2
F81E F 0.3471(18) 0.0763(14) 0.9414(7) 0.091(7) Uiso 0.368(14) 1 d PDU B 2
F81F F 0.4302(16) 0.0831(13) 1.0251(11) 0.116(7) Uiso 0.368(14) 1 d PDU B 2
S82 S 0.3332(4) -0.0171(3) 0.5799(2) 0.0555(14) Uani 0.589(9) 1 d PD C 1
O82A O 0.3638(9) -0.0877(8) 0.6037(6) 0.074(4) Uani 0.589(9) 1 d PDU C 1
O82B O 0.3862(11) 0.0072(10) 0.5366(7) 0.122(5) Uani 0.589(9) 1 d PDU C 1
O82C O 0.3144(8) 0.0561(7) 0.6227(5) 0.075(4) Uani 0.589(9) 1 d PDU C 1
C82 C 0.2101(11) -0.0694(7) 0.5407(5) 0.127(14) Uani 0.589(9) 1 d PD C 1
F82A F 0.1690(11) -0.0105(9) 0.5191(6) 0.114(5) Uani 0.589(9) 1 d PDU C 1
F82B F 0.1558(8) -0.0983(8) 0.5782(6) 0.116(4) Uani 0.589(9) 1 d PDU C 1
F82C F 0.2146(10) -0.1381(7) 0.4971(5) 0.107(5) Uani 0.589(9) 1 d PDU C 1
S82A S 0.2992(6) -0.0306(5) 0.5968(3) 0.054(2) Uiso 0.411(9) 1 d PD C 2
O82D O 0.3737(15) -0.0844(14) 0.5833(9) 0.085(7) Uiso 0.411(9) 1 d PDU C 2
O82E O 0.2495(14) -0.0346(13) 0.6371(7) 0.099(6) Uiso 0.411(9) 1 d PDU C 2
O82F O 0.3519(13) 0.0682(10) 0.5963(8) 0.082(5) Uiso 0.411(9) 1 d PDU C 2
C82A C 0.2179(11) -0.0555(10) 0.5277(7) 0.049(7) Uiso 0.411(9) 1 d PD C 2
F82D F 0.1494(13) -0.0043(15) 0.5321(9) 0.108(7) Uiso 0.411(9) 1 d PDU C 2
F82E F 0.2656(12) -0.0401(12) 0.4855(5) 0.108(6) Uiso 0.411(9) 1 d PDU C 2
F82F F 0.1708(13) -0.1414(10) 0.5144(7) 0.097(6) Uiso 0.411(9) 1 d PDU C 2
C90 C 0.4279(10) 0.1386(11) 0.4550(7) 0.119(5) Uani 1 1 d U . .
H90A H 0.4027 0.1185 0.4882 0.143 Uiso 1 1 calc R . .
H90B H 0.4837 0.1085 0.4455 0.143 Uiso 1 1 calc R . .
Cl1 Cl 0.3322(3) 0.1070(3) 0.39415(18) 0.1157(12) Uani 1 1 d . . .
Cl2 Cl 0.4704(4) 0.2551(4) 0.47504(19) 0.1442(17) Uani 1 1 d . . .
C91 C 0.8389(13) 0.9190(11) 0.7959(8) 0.135(6) Uani 1 1 d U . .
H91A H 0.8083 0.8593 0.7690 0.162 Uiso 1 1 calc R . .
H91B H 0.9104 0.9194 0.8068 0.162 Uiso 1 1 calc R . .
Cl3 Cl 0.7864(4) 0.9280(4) 0.8568(2) 0.1535(19) Uani 1 1 d . . .
Cl4 Cl 0.8299(4) 0.9998(4) 0.7585(2) 0.1498(18) Uani 1 1 d . . .
C92 C 0.4306(16) 0.4637(12) 1.1396(7) 0.137(6) Uani 1 1 d U D 1
H92A H 0.3962 0.4412 1.0987 0.164 Uiso 1 1 calc R D 1
H92B H 0.4873 0.4330 1.1438 0.164 Uiso 1 1 calc R D 1
Cl5 Cl 0.3556(4) 0.4373(3) 1.1816(3) 0.1188(16) Uani 0.77 1 d PU D 1
Cl6 Cl 0.4780(4) 0.5838(3) 1.1541(3) 0.1536(18) Uani 0.97 1 d PU D 1
Cl6' Cl 0.522(2) 0.4521(19) 1.1107(13) 0.195(8) Uiso 0.26 1 d PU E 2
C93 C 0.880(3) 0.934(2) 1.0924(16) 0.271(16) Uani 1 1 d U . .
H93A H 0.8200 0.9412 1.1106 0.325 Uiso 0.65(2) 1 calc PR F 1
H93B H 0.8569 0.8950 1.0524 0.325 Uiso 0.65(2) 1 calc PR F 1
H93C H 0.8473 0.9694 1.1199 0.325 Uiso 0.35(2) 1 d PR F 2
H93D H 0.8294 0.8887 1.0655 0.325 Uiso 0.35(2) 1 d PR F 2
Cl7 Cl 0.9455(7) 0.8800(5) 1.1294(4) 0.216(3) Uani 1 1 d . F .
Cl8 Cl 0.9344(8) 1.0383(11) 1.0861(8) 0.191(6) Uani 0.65(2) 1 d PU F 1
Cl8' Cl 0.938(3) 0.990(3) 1.0469(19) 0.251(10) Uiso 0.35(2) 1 d PU F 2
O95 O 0.4532(17) 0.4514(14) 0.5273(9) 0.111(6) Uiso 0.54 1 d PU G 1
O96 O 0.507(4) 0.510(3) 0.5269(17) 0.129(11) Uiso 0.26 1 d PU . 2
O97 O 0.429(4) 0.412(4) 0.527(3) 0.114(9) Uiso 0.20 1 d PU H 3
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
Pd1 P1 2.2916(19) . ?
Pd1 P2 2.2987(17) . ?
Pd1 S1 2.3799(17) . ?
Pd1 S2 2.3835(18) . ?
Pd2 P4 2.286(2) . ?
Pd2 P3 2.2874(19) . ?
Pd2 S2 2.3684(17) . ?
Pd2 S1 2.3786(18) . ?
S1 C1 1.834(7) . ?
S2 C12 1.840(7) . ?
P1 C37 1.813(4) . ?
P1 C23 1.816(7) . ?
P1 C31 1.823(3) . ?
P2 C43 1.809(4) . ?
P2 C49 1.817(3) . ?
P2 C25 1.829(7) . ?
P3 C70 1.815(4) . ?
P3 C52 1.821(8) . ?
P3 C76 1.824(4) . ?
P4 C58 1.815(4) . ?
P4 C64 1.822(5) . ?
P4 C50 1.828(9) . ?
C1 C2 1.523(10) . ?
C2 N3 1.451(10) . ?
N3 C4 1.343(11) . ?
C4 O4 1.225(10) . ?
C4 N5 1.369(11) . ?
O4 Na 2.511(8) . ?
N5 C11 1.398(9) . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C12 C13 1.506(10) . ?
C13 N14 1.471(10) . ?
N14 C15 1.325(11) . ?
C15 O15 1.253(9) . ?
C15 N16 1.346(11) . ?
O15 Na 2.413(8) . ?
N16 C22 1.403(9) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.533(10) . ?
C24 C25 1.526(10) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C50 C51 1.527(12) . ?
C51 C52 1.517(13) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
Na O82C 2.509(11) . ?
Na O82F 2.650(18) . ?
S80 O80A 1.404(9) . ?
S80 O80C 1.409(9) . ?
S80 O80B 1.452(9) . ?
S80 C80 1.789(14) . ?
C80 F80B 1.326(12) . ?
C80 F80A 1.329(11) . ?
C80 F80C 1.341(11) . ?
S80A O80D 1.414(12) . ?
S80A O80F 1.419(12) . ?
S80A O80E 1.422(13) . ?
S80A C80A 1.802(18) . ?
C80A F80E 1.315(13) . ?
C80A F80F 1.333(13) . ?
C80A F80D 1.334(13) . ?
S81 O81B 1.382(11) . ?
S81 O81C 1.397(13) . ?
S81 O81A 1.468(13) . ?
S81 C81 1.782(15) . ?
C81 F81C 1.335(12) . ?
C81 F81A 1.335(12) . ?
C81 F81B 1.338(12) . ?
S81A O81E 1.373(19) . ?
S81A O81D 1.430(19) . ?
S81A O81F 1.453(19) . ?
S81A C81A 1.80(2) . ?
C81A F81F 1.318(13) . ?
C81A F81E 1.328(14) . ?
C81A F81D 1.336(14) . ?
S82 O82B 1.416(14) . ?
S82 O82C 1.425(11) . ?
S82 O82A 1.441(11) . ?
S82 C82 1.800(15) . ?
C82 F82A 1.319(12) . ?
C82 F82C 1.325(11) . ?
C82 F82B 1.336(13) . ?
S82A O82E 1.251(16) . ?
S82A O82D 1.451(17) . ?
S82A O82F 1.583(16) . ?
S82A C82A 1.804(16) . ?
C82A F82E 1.310(13) . ?
C82A F82F 1.328(13) . ?
C82A F82D 1.332(13) . ?
C90 Cl2 1.737(17) . ?
C90 Cl1 1.761(15) . ?
C91 Cl3 1.687(16) . ?
C91 Cl4 1.705(17) . ?
C92 Cl5 1.590(18) . ?
C92 Cl6 1.802(18) . ?
C93 Cl7 1.65(3) . ?
C93 Cl8 1.70(4) . ?
C93 Cl8' 1.72(4) . ?
O96 O96 1.23(8) 2_666 ?
