#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/48/4114823.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_4114823
loop_
_publ_author_name
'Melanie J. Moses'
'James Fettinger'
'Bryan Eichhorn'
_publ_section_title
;
 Charged Molecular Alloys: Synthesis and Characterization of the Binary
 Anions Pd7As164- and Pd2As144-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5944
_journal_page_last               5945
_journal_paper_doi               10.1021/ja025627r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C75.5 H158 As16 K4 N11.5 O24 Pd7'
_chemical_formula_weight         3711.05
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.4360(10)
_cell_angle_beta                 99.2890(10)
_cell_angle_gamma                99.6560(10)
_cell_formula_units_Z            4
_cell_length_a                   17.2784(9)
_cell_length_b                   27.2637(15)
_cell_length_c                   28.9377(16)
_cell_measurement_temperature    193(2)
_cell_volume                     11931.4(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0845
_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       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            143867
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.84
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.639
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             7238
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.021
_refine_diff_density_max         1.730
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2465
_refine_ls_number_reflns         42004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0685P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                23829
_reflns_number_total             42004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja025627r_1.cif
_cod_data_source_block           '[Pd7As16]2[K(2,2,2-crypt)]8*3.5en'
_cod_original_formula_sum        'C75.50 H158 As16 K4 N11.50 O24 Pd7'
_cod_database_code               4114823
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
Pd1 Pd 0.93286(4) 0.18633(3) 0.31454(3) 0.03275(17) Uani 1 1 d .
Pd2 Pd 1.01316(4) 0.27640(3) 0.29712(3) 0.03132(17) Uani 1 1 d .
Pd3 Pd 0.88640(4) 0.27488(3) 0.21967(3) 0.03320(17) Uani 1 1 d .
Pd4 Pd 0.78385(4) 0.15937(3) 0.24191(3) 0.03073(17) Uani 1 1 d .
Pd5 Pd 0.95137(4) 0.09919(3) 0.22630(3) 0.03831(19) Uani 1 1 d .
Pd6 Pd 1.05611(4) 0.21647(3) 0.20555(3) 0.03425(18) Uani 1 1 d .
Pd7 Pd 0.88854(4) 0.16218(3) 0.17610(3) 0.03395(18) Uani 1 1 d .
As1 As 1.16105(6) 0.17182(4) 0.22231(4) 0.0411(3) Uani 1 1 d .
As2 As 1.09280(6) 0.09474(4) 0.23614(5) 0.0484(3) Uani 1 1 d .
As3 As 1.04405(6) 0.13292(4) 0.31641(4) 0.0426(3) Uani 1 1 d .
As4 As 1.08670(5) 0.23260(4) 0.35170(4) 0.0361(2) Uani 1 1 d .
As5 As 1.15581(5) 0.25782(4) 0.29478(4) 0.0358(2) Uani 1 1 d .
As6 As 0.77740(5) 0.30719(4) 0.25804(4) 0.0390(3) Uani 1 1 d .
As7 As 0.70910(5) 0.22997(4) 0.27157(4) 0.0347(2) Uani 1 1 d .
As8 As 0.80679(5) 0.21923(4) 0.33827(4) 0.0345(2) Uani 1 1 d .
As9 As 0.92953(5) 0.29099(4) 0.36420(4) 0.0353(2) Uani 1 1 d .
As10 As 0.91799(5) 0.34316(4) 0.31410(4) 0.0373(2) Uani 1 1 d .
As11 As 0.83201(6) 0.08805(4) 0.26372(4) 0.0413(3) Uani 1 1 d .
As12 As 1.03235(5) 0.31040(4) 0.22708(4) 0.0392(3) Uani 1 1 d .
As13 As 0.95132(6) 0.23260(4) 0.14661(4) 0.0406(3) Uani 1 1 d .
As14 As 0.80871(6) 0.07534(4) 0.17445(4) 0.0396(2) Uani 1 1 d .
As15 As 1.00495(6) 0.11408(4) 0.15631(4) 0.0409(3) Uani 1 1 d .
As16 As 0.75874(5) 0.20088(4) 0.18072(4) 0.0362(2) Uani 1 1 d .
Pd21 Pd 0.49487(4) 0.22122(3) 0.70768(3) 0.03257(17) Uani 1 1 d .
Pd22 Pd 0.57344(4) 0.30426(3) 0.68102(3) 0.03100(17) Uani 1 1 d .
Pd23 Pd 0.55439(4) 0.39612(3) 0.76410(3) 0.03536(18) Uani 1 1 d .
Pd24 Pd 0.45275(4) 0.28829(3) 0.79827(3) 0.03837(19) Uani 1 1 d .
Pd25 Pd 0.62090(4) 0.22680(3) 0.78618(3) 0.03533(18) Uani 1 1 d .
Pd26 Pd 0.72273(4) 0.33661(3) 0.75545(3) 0.03090(17) Uani 1 1 d .
Pd27 Pd 0.61880(4) 0.34030(3) 0.82279(3) 0.03584(18) Uani 1 1 d .
As21 As 0.79825(5) 0.26584(4) 0.73109(4) 0.0343(2) Uani 1 1 d .
As22 As 0.72946(5) 0.19183(4) 0.74886(4) 0.0378(2) Uani 1 1 d .
As23 As 0.58984(5) 0.15445(4) 0.69293(4) 0.0383(2) Uani 1 1 d .
As24 As 0.57684(5) 0.20143(4) 0.63796(4) 0.0339(2) Uani 1 1 d .
As25 As 0.70154(5) 0.27138(4) 0.66062(4) 0.0341(2) Uani 1 1 d .
As26 As 0.41321(6) 0.40086(4) 0.75235(4) 0.0428(3) Uani 1 1 d .
As27 As 0.34659(6) 0.32989(4) 0.77532(4) 0.0438(3) Uani 1 1 d .
As28 As 0.35270(5) 0.23968(4) 0.71041(4) 0.0385(2) Uani 1 1 d .
As29 As 0.41772(5) 0.25558(4) 0.64769(4) 0.0355(2) Uani 1 1 d .
As30 As 0.46016(5) 0.35403(4) 0.67330(4) 0.0387(2) Uani 1 1 d .
As31 As 0.47425(6) 0.19518(4) 0.78222(4) 0.0431(3) Uani 1 1 d .
As32 As 0.67347(5) 0.40274(4) 0.72617(4) 0.0371(2) Uani 1 1 d .
As33 As 0.69646(6) 0.42351(4) 0.81776(4) 0.0385(2) Uani 1 1 d .
As34 As 0.55924(6) 0.27535(4) 0.85914(4) 0.0465(3) Uani 1 1 d .
As35 As 0.74779(5) 0.30136(4) 0.82198(4) 0.0356(2) Uani 1 1 d .
As36 As 0.50241(6) 0.39077(4) 0.83732(4) 0.0435(3) Uani 1 1 d .
K41 K 0.81314(11) 0.03391(8) 0.48216(8) 0.0330(5) Uani 1 1 d .
N41 N 0.8473(6) 0.1317(3) 0.5851(4) 0.063(3) Uani 1 1 d .
C41 C 0.9172(9) 0.1314(5) 0.6217(5) 0.093(4) Uani 1 1 d .
H41A H 0.9677 0.1454 0.6139 0.111 Uiso 1 1 calc R
H41B H 0.9180 0.1574 0.6575 0.111 Uiso 1 1 calc R
N42 N 0.7859(7) -0.0641(4) 0.3815(5) 0.089(4) Uani 1 1 d .
O42 O 0.9244(4) 0.0405(3) 0.5738(3) 0.067(2) Uani 1 1 d .
C42 C 0.9175(9) 0.0772(6) 0.6206(5) 0.098(5) Uani 1 1 d .
H42A H 0.9633 0.0815 0.6486 0.117 Uiso 1 1 calc R
H42B H 0.8666 0.0623 0.6275 0.117 Uiso 1 1 calc R
C43 C 0.9193(8) -0.0117(6) 0.5744(6) 0.090(5) Uani 1 1 d .
H43A H 0.8662 -0.0248 0.5800 0.108 Uiso 1 1 calc R
H43B H 0.9626 -0.0081 0.6033 0.108 Uiso 1 1 calc R
O44 O 0.8622(4) -0.0600(3) 0.4829(3) 0.071(2) Uani 1 1 d .
C44 C 0.9278(7) -0.0513(5) 0.5256(6) 0.079(4) Uani 1 1 d .
H44A H 0.9803 -0.0376 0.5195 0.095 Uiso 1 1 calc R
H44B H 0.9279 -0.0868 0.5272 0.095 Uiso 1 1 calc R
C45 C 0.8650(8) -0.1001(5) 0.4362(6) 0.102(5) Uani 1 1 d .
H45A H 0.8652 -0.1348 0.4396 0.123 Uiso 1 1 calc R
H45B H 0.9161 -0.0885 0.4277 0.123 Uiso 1 1 calc R
C46 C 0.7946(9) -0.1109(5) 0.3926(6) 0.113(6) Uani 1 1 d .
H46A H 0.7994 -0.1409 0.3606 0.136 Uiso 1 1 calc R
H46B H 0.7442 -0.1246 0.4007 0.136 Uiso 1 1 calc R
C47 C 0.7072(9) -0.0750(6) 0.3521(6) 0.119(6) Uani 1 1 d .
H47A H 0.6962 -0.1105 0.3207 0.143 Uiso 1 1 calc R
H47B H 0.7054 -0.0458 0.3401 0.143 Uiso 1 1 calc R
O48 O 0.6528(4) -0.0230(4) 0.4224(4) 0.076(3) Uani 1 1 d .
C48 C 0.6417(8) -0.0783(5) 0.3778(6) 0.105(6) Uani 1 1 d .
H48A H 0.6426 -0.1068 0.3907 0.126 Uiso 1 1 calc R
H48B H 0.5886 -0.0887 0.3528 0.126 Uiso 1 1 calc R
C49 C 0.5986(7) -0.0229(7) 0.4487(7) 0.110(6) Uani 1 1 d .
H49A H 0.6063 -0.0464 0.4669 0.133 Uiso 1 1 calc R
H49B H 0.5437 -0.0386 0.4246 0.133 Uiso 1 1 calc R
O50 O 0.6839(4) 0.0567(3) 0.5256(3) 0.066(2) Uani 1 1 d .
C50 C 0.6054(6) 0.0359(6) 0.4884(6) 0.088(5) Uani 1 1 d .
H50A H 0.5998 0.0599 0.4705 0.105 Uiso 1 1 calc R
H50B H 0.5616 0.0359 0.5066 0.105 Uiso 1 1 calc R
C51 C 0.6932(10) 0.1091(7) 0.5619(7) 0.100(6) Uani 1 1 d .
H51A H 0.6463 0.1106 0.5776 0.120 Uiso 1 1 calc R
H51B H 0.6948 0.1344 0.5451 0.120 Uiso 1 1 calc R
C52 C 0.7702(9) 0.1273(5) 0.6036(5) 0.091(5) Uani 1 1 d .
H52A H 0.7685 0.1008 0.6192 0.109 Uiso 1 1 calc R
H52B H 0.7724 0.1639 0.6314 0.109 Uiso 1 1 calc R
C53 C 0.8619(8) 0.1799(5) 0.5761(5) 0.082(4) Uani 1 1 d .
H53A H 0.8851 0.2126 0.6102 0.099 Uiso 1 1 calc R
H53B H 0.8092 0.1837 0.5606 0.099 Uiso 1 1 calc R
O54 O 0.8806(4) 0.1406(3) 0.4897(3) 0.058(2) Uani 1 1 d .
C54 C 0.9189(8) 0.1807(5) 0.5407(6) 0.090(5) Uani 1 1 d .
H54A H 0.9324 0.2177 0.5413 0.108 Uiso 1 1 calc R
H54B H 0.9700 0.1729 0.5535 0.108 Uiso 1 1 calc R
C55 C 0.9284(7) 0.1422(6) 0.4564(6) 0.081(4) Uani 1 1 d .
H55A H 0.9821 0.1377 0.4693 0.098 Uiso 1 1 calc R
H55B H 0.9368 0.1787 0.4557 0.098 Uiso 1 1 calc R
O56 O 0.8823(4) 0.0455(4) 0.4031(3) 0.066(2) Uani 1 1 d .
C56 C 0.8916(8) 0.0989(6) 0.4039(5) 0.074(4) Uani 1 1 d .
H56A H 0.8379 0.1034 0.3908 0.089 Uiso 1 1 calc R
H56B H 0.9261 0.1023 0.3806 0.089 Uiso 1 1 calc R
C57 C 0.8520(10) 0.0049(7) 0.3548(6) 0.104(5) Uani 1 1 d .
H57A H 0.8871 0.0096 0.3322 0.125 Uiso 1 1 calc R
H57B H 0.7972 0.0069 0.3404 0.125 Uiso 1 1 calc R
C58 C 0.8470(10) -0.0498(7) 0.3550(6) 0.122(6) Uani 1 1 d .
H58A H 0.9009 -0.0501 0.3726 0.147 Uiso 1 1 calc R
H58B H 0.8331 -0.0786 0.3186 0.147 Uiso 1 1 calc R
K61 K 0.62769(12) 0.03449(8) 0.91314(8) 0.0385(5) Uani 1 1 d .
N61 N 0.6389(7) -0.0512(5) 0.9510(5) 0.081(3) Uani 1 1 d .
C61 C 0.5653(9) -0.0627(6) 0.9663(7) 0.103(6) Uani 1 1 d .
H61A H 0.5644 -0.0294 0.9970 0.124 Uiso 1 1 calc R
H61B H 0.5657 -0.0929 0.9769 0.124 Uiso 1 1 calc R
N62 N 0.6163(6) 0.1226(4) 0.8823(4) 0.068(3) Uani 1 1 d .
O62 O 0.4839(4) -0.0331(3) 0.9123(3) 0.068(2) Uani 1 1 d .
C62 C 0.4888(9) -0.0788(6) 0.9246(7) 0.115(6) Uani 1 1 d .
H62A H 0.4893 -0.1114 0.8930 0.138 Uiso 1 1 calc R
H62B H 0.4410 -0.0888 0.9369 0.138 Uiso 1 1 calc R
C63 C 0.4186(7) -0.0479(5) 0.8661(5) 0.074(4) Uani 1 1 d .
H63A H 0.3678 -0.0691 0.8682 0.089 Uiso 1 1 calc R
H63B H 0.4333 -0.0712 0.8343 0.089 Uiso 1 1 calc R
O64 O 0.4780(4) 0.0301(3) 0.8565(3) 0.066(2) Uani 1 1 d .
C64 C 0.4068(6) 0.0036(5) 0.8642(5) 0.075(4) Uani 1 1 d .
H64A H 0.3597 -0.0048 0.8352 0.090 Uiso 1 1 calc R
H64B H 0.3962 0.0282 0.8971 0.090 Uiso 1 1 calc R
C65 C 0.4692(7) 0.0797(5) 0.8532(6) 0.087(4) Uani 1 1 d .
H65A H 0.4606 0.1056 0.8863 0.104 Uiso 1 1 calc R
H65B H 0.4209 0.0711 0.8250 0.104 Uiso 1 1 calc R
C66 C 0.5416(8) 0.1064(6) 0.8428(6) 0.090(5) Uani 1 1 d .
H66A H 0.5485 0.0806 0.8091 0.107 Uiso 1 1 calc R
H66B H 0.5320 0.1397 0.8392 0.107 Uiso 1 1 calc R
C67 C 0.6138(9) 0.1712(5) 0.9275(6) 0.091(5) Uani 1 1 d .
H67A H 0.5597 0.1651 0.9346 0.110 Uiso 1 1 calc R
H67B H 0.6213 0.2036 0.9196 0.110 Uiso 1 1 calc R
O68 O 0.6658(7) 0.1425(3) 0.9921(4) 0.105(3) Uani 1 1 d .
C68 C 0.6801(10) 0.1843(5) 0.9772(6) 0.100(6) Uani 1 1 d .
H68A H 0.7343 0.1884 0.9699 0.120 Uiso 1 1 calc R
H68B H 0.6796 0.2195 1.0057 0.120 Uiso 1 1 calc R
C69 C 0.7244(18) 0.1514(10) 1.0363(9) 0.193(16) Uani 1 1 d .
H69A H 0.7660 0.1857 1.0455 0.232 Uiso 1 1 calc R
H69B H 0.6975 0.1588 1.0653 0.232 Uiso 1 1 calc R
O70 O 0.7309(9) 0.0602(6) 1.0072(6) 0.175(7) Uani 1 1 d .
C70 C 0.7594(19) 0.1167(13) 1.0357(11) 0.25(2) Uani 1 1 d .
H70A H 0.7759 0.1230 1.0724 0.299 Uiso 1 1 calc R
H70B H 0.8102 0.1268 1.0261 0.299 Uiso 1 1 calc R
C71 C 0.7378(15) 0.0233(12) 1.0213(8) 0.201(13) Uani 1 1 d .
H71A H 0.7148 0.0324 1.0520 0.241 Uiso 1 1 calc R
H71B H 0.7968 0.0299 1.0348 0.241 Uiso 1 1 calc R
C72 C 0.7086(10) -0.0345(8) 0.9921(7) 0.118(6) Uani 1 1 d .
H72A H 0.7523 -0.0493 0.9775 0.142 Uiso 1 1 calc R
H72B H 0.6958 -0.0510 1.0158 0.142 Uiso 1 1 calc R
C73 C 0.6448(8) -0.0981(5) 0.9052(6) 0.088(4) Uani 1 1 d .
H73A H 0.5943 -0.1103 0.8774 0.105 Uiso 1 1 calc R
H73B H 0.6485 -0.1291 0.9143 0.105 Uiso 1 1 calc R
O74 O 0.7039(5) -0.0461(3) 0.8638(4) 0.082(3) Uani 1 1 d .
C74 C 0.7151(9) -0.0863(6) 0.8841(6) 0.105(6) Uani 1 1 d .
H74A H 0.7661 -0.0714 0.9120 0.126 Uiso 1 1 calc R
H74B H 0.7189 -0.1209 0.8560 0.126 Uiso 1 1 calc R
C75 C 0.7743(9) -0.0250(6) 0.8513(7) 0.132(7) Uani 1 1 d .
H75A H 0.7958 -0.0557 0.8303 0.159 Uiso 1 1 calc R
H75B H 0.8170 -0.0001 0.8835 0.159 Uiso 1 1 calc R
O76 O 0.7312(5) 0.0541(3) 0.8532(3) 0.073(2) Uani 1 1 d .
C76 C 0.7503(9) 0.0063(5) 0.8209(6) 0.101(6) Uani 1 1 d .
H76A H 0.7956 0.0165 0.8067 0.121 Uiso 1 1 calc R
H76B H 0.7028 -0.0175 0.7913 0.121 Uiso 1 1 calc R
C77 C 0.7084(8) 0.0844(6) 0.8261(5) 0.087(4) Uani 1 1 d .
H77A H 0.6608 0.0610 0.7964 0.105 Uiso 1 1 calc R
H77B H 0.7535 0.0951 0.8120 0.105 Uiso 1 1 calc R
C78 C 0.6877(8) 0.1358(6) 0.8615(6) 0.089(4) Uani 1 1 d .
H78A H 0.7354 0.1590 0.8911 0.107 Uiso 1 1 calc R
H78B H 0.6752 0.1575 0.8421 0.107 Uiso 1 1 calc R
K81 K 0.46448(11) 0.12791(8) 0.38945(8) 0.0380(5) Uani 1 1 d .
N81 N 0.5784(5) 0.0859(4) 0.3266(3) 0.052(2) Uani 1 1 d .
O81 O 0.4231(4) 0.0170(3) 0.3173(3) 0.063(2) Uani 1 1 d .
C81 C 0.5459(7) 0.0266(5) 0.2916(4) 0.061(3) Uani 1 1 d .
H81A H 0.5917 0.0095 0.2850 0.073 Uiso 1 1 calc R
H81B H 0.5142 0.0222 0.2578 0.073 Uiso 1 1 calc R
N82 N 0.3445(5) 0.1592(3) 0.4502(4) 0.051(2) Uani 1 1 d .
O82 O 0.3865(4) 0.0508(3) 0.4210(3) 0.063(2) Uani 1 1 d .
C82 C 0.4919(6) -0.0038(4) 0.3139(4) 0.058(3) Uani 1 1 d .
H82A H 0.4757 -0.0440 0.2909 0.069 Uiso 1 1 calc R
H82B H 0.5215 0.0024 0.3488 0.069 Uiso 1 1 calc R
O83 O 0.3391(4) 0.1608(3) 0.3498(3) 0.058(2) Uani 1 1 d .
C83 C 0.3594(6) -0.0134(5) 0.3287(5) 0.068(3) Uani 1 1 d .
H83A H 0.3488 -0.0532 0.3052 0.081 Uiso 1 1 calc R
H83B H 0.3093 -0.0017 0.3216 0.081 Uiso 1 1 calc R
O84 O 0.4737(4) 0.1518(3) 0.3038(3) 0.0552(19) Uani 1 1 d .
C84 C 0.3782(7) -0.0056(5) 0.3834(5) 0.076(4) Uani 1 1 d .
H84A H 0.3345 -0.0307 0.3877 0.091 Uiso 1 1 calc R
H84B H 0.4294 -0.0160 0.3909 0.091 Uiso 1 1 calc R
O85 O 0.6284(4) 0.1575(3) 0.4394(3) 0.0446(17) Uani 1 1 d .
C85 C 0.3114(6) 0.0587(4) 0.4314(5) 0.061(3) Uani 1 1 d .
H85A H 0.2898 0.0332 0.4456 0.073 Uiso 1 1 calc R
H85B H 0.2718 0.0504 0.3988 0.073 Uiso 1 1 calc R
O86 O 0.5195(4) 0.2159(3) 0.4890(2) 0.0434(16) Uani 1 1 d .
C86 C 0.3228(6) 0.1182(5) 0.4704(4) 0.061(3) Uani 1 1 d .
H86A H 0.2719 0.1218 0.4815 0.074 Uiso 1 1 calc R
H86B H 0.3659 0.1268 0.5016 0.074 Uiso 1 1 calc R
C87 C 0.2723(6) 0.1587(5) 0.4151(5) 0.066(3) Uani 1 1 d .
H87A H 0.2367 0.1767 0.4364 0.079 Uiso 1 1 calc R
H87B H 0.2420 0.1198 0.3923 0.079 Uiso 1 1 calc R
C88 C 0.2893(6) 0.1872(5) 0.3814(5) 0.062(3) Uani 1 1 d .
H88A H 0.2377 0.1850 0.3591 0.075 Uiso 1 1 calc R
H88B H 0.3173 0.2267 0.4034 0.075 Uiso 1 1 calc R
C89 C 0.3559(7) 0.1844(5) 0.3158(5) 0.068(3) Uani 1 1 d .
H89A H 0.3903 0.2226 0.3363 0.081 Uiso 1 1 calc R
H89B H 0.3044 0.1860 0.2964 0.081 Uiso 1 1 calc R
C90 C 0.3978(7) 0.1518(5) 0.2786(4) 0.072(4) Uani 1 1 d .
H90A H 0.3641 0.1132 0.2588 0.086 Uiso 1 1 calc R
H90B H 0.4045 0.1675 0.2535 0.086 Uiso 1 1 calc R
C91 C 0.5155(7) 0.1228(5) 0.2689(4) 0.063(3) Uani 1 1 d .
H91A H 0.5284 0.1421 0.2474 0.075 Uiso 1 1 calc R
H91B H 0.4809 0.0852 0.2455 0.075 Uiso 1 1 calc R
C92 C 0.5930(6) 0.1190(5) 0.2984(4) 0.064(3) Uani 1 1 d .
H92A H 0.6250 0.1025 0.2735 0.076 Uiso 1 1 calc R
H92B H 0.6256 0.1567 0.3233 0.076 Uiso 1 1 calc R
C93 C 0.6554(6) 0.0933(6) 0.3629(5) 0.075(4) Uani 1 1 d .
H93A H 0.6978 0.0870 0.3435 0.090 Uiso 1 1 calc R
H93B H 0.6475 0.0652 0.3764 0.090 Uiso 1 1 calc R
C94 C 0.6844(6) 0.1498(5) 0.4081(4) 0.065(3) Uani 1 1 d .
H94A H 0.7382 0.1537 0.4291 0.078 Uiso 1 1 calc R
H94B H 0.6899 0.1784 0.3951 0.078 Uiso 1 1 calc R
C95 C 0.6539(5) 0.2102(4) 0.4825(4) 0.048(3) Uani 1 1 d .
H95A H 0.6578 0.2391 0.4698 0.057 Uiso 1 1 calc R
H95B H 0.7085 0.2147 0.5029 0.057 Uiso 1 1 calc R
C96 C 0.5969(6) 0.2178(4) 0.5166(4) 0.049(3) Uani 1 1 d .
H96A H 0.5913 0.1883 0.5285 0.059 Uiso 1 1 calc R
H96B H 0.6186 0.2539 0.5477 0.059 Uiso 1 1 calc R
C97 C 0.4654(6) 0.2212(4) 0.5215(4) 0.053(3) Uani 1 1 d .
H97A H 0.4845 0.2581 0.5517 0.063 Uiso 1 1 calc R
H97B H 0.4652 0.1929 0.5349 0.063 Uiso 1 1 calc R
C98 C 0.3809(6) 0.2143(4) 0.4931(4) 0.050(3) Uani 1 1 d .
H98A H 0.3464 0.2216 0.5181 0.059 Uiso 1 1 calc R
H98B H 0.3817 0.2421 0.4792 0.059 Uiso 1 1 calc R
K101 K 0.04790(11) 0.36516(8) 0.62362(9) 0.0393(5) Uani 1 1 d .
N101 N 0.1809(5) 0.3077(4) 0.5958(4) 0.064(3) Uani 1 1 d .
O101 O 0.0265(5) 0.2851(3) 0.5217(3) 0.069(2) Uani 1 1 d .
C101 C 0.1476(8) 0.2616(6) 0.5479(7) 0.101(5) Uani 1 1 d .
H10A H 0.1120 0.2331 0.5534 0.121 Uiso 1 1 calc R
H10B H 0.1923 0.2463 0.5353 0.121 Uiso 1 1 calc R
N102 N -0.0846(7) 0.4190(5) 0.6495(8) 0.135(7) Uani 1 1 d .
O102 O -0.0896(5) 0.3454(4) 0.5451(5) 0.121(4) Uani 1 1 d .
C102 C 0.1008(10) 0.2713(6) 0.5070(6) 0.113(7) Uani 1 1 d .
H10C H 0.0862 0.2378 0.4734 0.135 Uiso 1 1 calc R
H10D H 0.1334 0.3022 0.5029 0.135 Uiso 1 1 calc R
O103 O -0.0172(8) 0.3571(4) 0.7008(4) 0.116(4) Uani 1 1 d .
C103 C -0.0214(12) 0.2940(6) 0.4860(6) 0.136(8) Uani 1 1 d .
H10E H -0.0297 0.2632 0.4512 0.163 Uiso 1 1 calc R
H10F H 0.0059 0.3286 0.4852 0.163 Uiso 1 1 calc R
O104 O 0.1092(6) 0.3103(5) 0.6805(5) 0.117(4) Uani 1 1 d .
C104 C -0.1008(10) 0.2985(7) 0.4970(8) 0.138(9) Uani 1 1 d .
H10G H -0.1358 0.3024 0.4687 0.165 Uiso 1 1 calc R
H10H H -0.1278 0.2646 0.4990 0.165 Uiso 1 1 calc R
O105 O 0.1955(4) 0.4269(3) 0.6219(3) 0.0523(18) Uani 1 1 d .
C105 C -0.1616(9) 0.3499(7) 0.5601(10) 0.194(13) Uani 1 1 d .
H10I H -0.1770 0.3234 0.5746 0.233 Uiso 1 1 calc R
H10J H -0.2062 0.3425 0.5301 0.233 Uiso 1 1 calc R
O106 O 0.0800(4) 0.4813(3) 0.6648(4) 0.076(3) Uani 1 1 d .
C106 C -0.1448(10) 0.4073(9) 0.6001(11) 0.172(11) Uani 1 1 d .
H10K H -0.1962 0.4148 0.6084 0.206 Uiso 1 1 calc R
H10L H -0.1235 0.4328 0.5859 0.206 Uiso 1 1 calc R
C107 C -0.1243(15) 0.3937(9) 0.6740(11) 0.23(2) Uani 1 1 d .
H10M H -0.1506 0.3548 0.6486 0.273 Uiso 1 1 calc R
H10N H -0.1681 0.4117 0.6840 0.273 Uiso 1 1 calc R
C108 C -0.0765(16) 0.3932(9) 0.7206(8) 0.169(15) Uani 1 1 d .
H10O H -0.1121 0.3770 0.7372 0.203 Uiso 1 1 calc R
H10P H -0.0460 0.4313 0.7462 0.203 Uiso 1 1 calc R
C109 C 0.0280(14) 0.3517(11) 0.7370(8) 0.171(14) Uani 1 1 d .
H10Q H -0.0059 0.3432 0.7587 0.205 Uiso 1 1 calc R
H10R H 0.0684 0.3874 0.7594 0.205 Uiso 1 1 calc R
C110 C 0.0709(14) 0.3085(10) 0.7184(10) 0.192(15) Uani 1 1 d .
H11A H 0.1119 0.3119 0.7484 0.231 Uiso 1 1 calc R
H11B H 0.0316 0.2720 0.7044 0.231 Uiso 1 1 calc R
C111 C 0.1451(8) 0.2690(7) 0.6560(7) 0.125(7) Uani 1 1 d .
H11C H 0.1036 0.2374 0.6272 0.151 Uiso 1 1 calc R
H11D H 0.1686 0.2558 0.6811 0.151 Uiso 1 1 calc R
C112 C 0.2098(7) 0.2890(6) 0.6352(6) 0.093(5) Uani 1 1 d .
H11E H 0.2515 0.3201 0.6643 0.112 Uiso 1 1 calc R
H11F H 0.2361 0.2589 0.6195 0.112 Uiso 1 1 calc R
C113 C 0.2476(6) 0.3473(5) 0.5938(5) 0.072(4) Uani 1 1 d .
H11G H 0.2358 0.3469 0.5590 0.086 Uiso 1 1 calc R
H11H H 0.2980 0.3351 0.5981 0.086 Uiso 1 1 calc R
C114 C 0.2616(6) 0.4053(5) 0.6343(5) 0.059(3) Uani 1 1 d .
H11I H 0.2656 0.4057 0.6690 0.071 Uiso 1 1 calc R
H11J H 0.3131 0.4285 0.6353 0.071 Uiso 1 1 calc R
C115 C 0.2130(6) 0.4837(5) 0.6528(5) 0.067(3) Uani 1 1 d .
H11K H 0.2567 0.5030 0.6431 0.080 Uiso 1 1 calc R
H11L H 0.2325 0.4917 0.6898 0.080 Uiso 1 1 calc R
C116 C 0.1406(7) 0.5045(4) 0.6463(5) 0.070(4) Uani 1 1 d .
H11M H 0.1556 0.5453 0.6657 0.084 Uiso 1 1 calc R
H11N H 0.1191 0.4946 0.6090 0.084 Uiso 1 1 calc R
C117 C 0.0111(8) 0.5036(5) 0.6616(7) 0.121(7) Uani 1 1 d .
H11O H -0.0124 0.4957 0.6251 0.146 Uiso 1 1 calc R
H11P H 0.0274 0.5442 0.6828 0.146 Uiso 1 1 calc R
C118 C -0.0495(9) 0.4774(6) 0.6813(8) 0.162(10) Uani 1 1 d .
H11Q H -0.0232 0.4831 0.7168 0.194 Uiso 1 1 calc R
H11R H -0.0937 0.4965 0.6843 0.194 Uiso 1 1 calc R
K121 K 0.86811(12) 0.47324(8) 0.09745(8) 0.0405(5) Uani 1 1 d .
N121 N 0.8724(6) 0.3872(4) 0.1338(5) 0.084(4) Uani 1 1 d .
O121 O 0.8241(7) 0.3634(4) 0.0221(5) 0.109(4) Uani 1 1 d .
C121 C 0.8659(12) 0.3342(6) 0.0876(9) 0.136(8) Uani 1 1 d .
H12A H 0.8482 0.3029 0.0959 0.163 Uiso 1 1 calc R
H12B H 0.9204 0.3338 0.0811 0.163 Uiso 1 1 calc R
N122 N 0.8658(7) 0.5620(5) 0.0598(5) 0.080(3) Uani 1 1 d .
O122 O 0.7859(7) 0.4477(5) -0.0051(4) 0.117(4) Uani 1 1 d .
C122 C 0.8051(11) 0.3253(7) 0.0363(8) 0.127(8) Uani 1 1 d .
H12C H 0.8037 0.2893 0.0080 0.153 Uiso 1 1 calc R
H12D H 0.7500 0.3235 0.0421 0.153 Uiso 1 1 calc R
O123 O 1.0166(4) 0.5376(4) 0.0978(3) 0.072(2) Uani 1 1 d .
C123 C 0.7637(15) 0.3526(9) -0.0253(9) 0.175(12) Uani 1 1 d .
H12E H 0.7638 0.3174 -0.0541 0.209 Uiso 1 1 calc R
H12F H 0.7089 0.3493 -0.0190 0.209 Uiso 1 1 calc R
O124 O 1.0177(4) 0.4718(3) 0.1518(3) 0.076(3) Uani 1 1 d .
C124 C 0.7833(15) 0.3964(11) -0.0387(9) 0.183(11) Uani 1 1 d .
H12G H 0.8370 0.3970 -0.0465 0.219 Uiso 1 1 calc R
H12H H 0.7435 0.3873 -0.0715 0.219 Uiso 1 1 calc R
O125 O 0.7895(5) 0.5553(3) 0.1414(3) 0.071(2) Uani 1 1 d .
C125 C 0.8099(13) 0.4924(11) -0.0216(7) 0.166(10) Uani 1 1 d .
H12I H 0.8664 0.4952 -0.0252 0.199 Uiso 1 1 calc R
H12J H 0.7742 0.4825 -0.0561 0.199 Uiso 1 1 calc R
O126 O 0.7655(4) 0.4616(3) 0.1617(3) 0.062(2) Uani 1 1 d .
C126 C 0.8045(12) 0.5431(8) 0.0139(7) 0.127(7) Uani 1 1 d .
H12K H 0.7507 0.5393 0.0216 0.152 Uiso 1 1 calc R
H12L H 0.8107 0.5701 -0.0010 0.152 Uiso 1 1 calc R
C127 C 0.8443(9) 0.6066(5) 0.0995(6) 0.093(5) Uani 1 1 d .
H12M H 0.8349 0.6340 0.0863 0.111 Uiso 1 1 calc R
H12N H 0.8908 0.6253 0.1306 0.111 Uiso 1 1 calc R
C128 C 0.7697(9) 0.5882(6) 0.1157(6) 0.108(6) Uani 1 1 d .
H12O H 0.7546 0.6208 0.1395 0.130 Uiso 1 1 calc R
H12P H 0.7234 0.5664 0.0848 0.130 Uiso 1 1 calc R
C129 C 0.7214(8) 0.5367(6) 0.1579(6) 0.101(5) Uani 1 1 d .
H12Q H 0.6771 0.5103 0.1272 0.122 Uiso 1 1 calc R
H12R H 0.7011 0.5685 0.1780 0.122 Uiso 1 1 calc R
C130 C 0.7472(8) 0.5093(5) 0.1908(5) 0.078(4) Uani 1 1 d .
H13A H 0.7953 0.5344 0.2193 0.094 Uiso 1 1 calc R
H13B H 0.7030 0.5009 0.2066 0.094 Uiso 1 1 calc R
C131 C 0.7859(8) 0.4328(5) 0.1910(5) 0.080(4) Uani 1 1 d .
H13C H 0.7412 0.4252 0.2067 0.096 Uiso 1 1 calc R
H13D H 0.8353 0.4555 0.2195 0.096 Uiso 1 1 calc R
C132 C 0.8008(8) 0.3792(6) 0.1558(6) 0.091(5) Uani 1 1 d .
H13E H 0.8098 0.3573 0.1755 0.109 Uiso 1 1 calc R
H13F H 0.7518 0.3576 0.1267 0.109 Uiso 1 1 calc R
C133 C 0.9488(8) 0.4051(6) 0.1745(7) 0.110(6) Uani 1 1 d .
H13G H 0.9446 0.4357 0.2064 0.132 Uiso 1 1 calc R
H13H H 0.9548 0.3740 0.1830 0.132 Uiso 1 1 calc R
C134 C 1.0228(8) 0.4240(6) 0.1602(7) 0.118(6) Uani 1 1 d .
H13I H 1.0713 0.4331 0.1885 0.142 Uiso 1 1 calc R
H13J H 1.0278 0.3941 0.1281 0.142 Uiso 1 1 calc R
C135 C 1.0865(6) 0.4908(6) 0.1348(6) 0.089(5) Uani 1 1 d .
H13K H 1.0841 0.4637 0.0991 0.106 Uiso 1 1 calc R
H13L H 1.1377 0.4942 0.1583 0.106 Uiso 1 1 calc R
C136 C 1.0843(7) 0.5450(5) 0.1355(5) 0.076(4) Uani 1 1 d .
H13M H 1.0811 0.5710 0.1702 0.091 Uiso 1 1 calc R
H13N H 1.1342 0.5607 0.1282 0.091 Uiso 1 1 calc R
C137 C 1.0116(8) 0.5889(6) 0.0961(7) 0.114(6) Uani 1 1 d .
H13O H 1.0041 0.6146 0.1297 0.137 Uiso 1 1 calc R
H13P H 1.0630 0.6060 0.0912 0.137 Uiso 1 1 calc R
C138 C 0.9456(9) 0.5805(7) 0.0547(7) 0.114(6) Uani 1 1 d .
H13Q H 0.9524 0.5530 0.0218 0.137 Uiso 1 1 calc R
H13R H 0.9492 0.6157 0.0518 0.137 Uiso 1 1 calc R
K141 K 0.11590(12) 0.19838(8) 0.89079(8) 0.0406(5) Uani 1 1 d .
N141 N 0.2443(5) 0.1693(3) 0.8362(3) 0.048(2) Uani 1 1 d .
O141 O 0.2794(4) 0.2631(3) 0.9395(3) 0.0520(18) Uani 1 1 d .
C141 C 0.3262(6) 0.1973(4) 0.8746(4) 0.053(3) Uani 1 1 d .
H14A H 0.3342 0.1782 0.8971 0.063 Uiso 1 1 calc R
H14B H 0.3690 0.1937 0.8553 0.063 Uiso 1 1 calc R
N142 N -0.0148(5) 0.2255(4) 0.9467(4) 0.067(3) Uani 1 1 d .
O142 O 0.1494(4) 0.3007(3) 0.9796(3) 0.0537(19) Uani 1 1 d .
C142 C 0.3355(6) 0.2570(4) 0.9079(5) 0.063(3) Uani 1 1 d .
H14C H 0.3915 0.2741 0.9303 0.075 Uiso 1 1 calc R
H14D H 0.3257 0.2762 0.8856 0.075 Uiso 1 1 calc R
O143 O 0.0400(4) 0.1244(3) 0.9300(3) 0.069(2) Uani 1 1 d .
C143 C 0.2856(6) 0.3198(4) 0.9724(5) 0.068(4) Uani 1 1 d .
H14E H 0.2704 0.3388 0.9508 0.082 Uiso 1 1 calc R
H14F H 0.3424 0.3384 0.9932 0.082 Uiso 1 1 calc R
O144 O 0.1426(4) 0.0928(3) 0.8631(3) 0.0529(19) Uani 1 1 d .
C144 C 0.2315(6) 0.3235(4) 1.0077(4) 0.058(3) Uani 1 1 d .
H14G H 0.2458 0.3035 1.0285 0.069 Uiso 1 1 calc R
H14H H 0.2394 0.3627 1.0321 0.069 Uiso 1 1 calc R
O145 O 0.1100(5) 0.2089(3) 0.7969(3) 0.064(2) Uani 1 1 d .
C145 C 0.0975(7) 0.3045(4) 1.0133(4) 0.059(3) Uani 1 1 d .
H14I H 0.1077 0.3435 1.0390 0.071 Uiso 1 1 calc R
H14J H 0.1088 0.2825 1.0326 0.071 Uiso 1 1 calc R
O146 O -0.0248(5) 0.2134(4) 0.8414(4) 0.083(3) Uani 1 1 d .
C146 C 0.0112(7) 0.2837(5) 0.9830(5) 0.070(4) Uani 1 1 d .
H14K H -0.0235 0.2908 1.0078 0.084 Uiso 1 1 calc R
H14L H 0.0016 0.3055 0.9632 0.084 Uiso 1 1 calc R
C147 C -0.0268(8) 0.1912(5) 0.9735(5) 0.086(4) Uani 1 1 d .
H14M H -0.0760 0.1956 0.9866 0.103 Uiso 1 1 calc R
H14N H 0.0199 0.2049 1.0041 0.103 Uiso 1 1 calc R
C148 C -0.0361(8) 0.1307(5) 0.9415(6) 0.101(5) Uani 1 1 d .
H14O H -0.0513 0.1096 0.9611 0.121 Uiso 1 1 calc R
H14P H -0.0790 0.1166 0.9089 0.121 Uiso 1 1 calc R
C149 C 0.0370(7) 0.0680(4) 0.8992(5) 0.065(3) Uani 1 1 d .
H14Q H -0.0029 0.0541 0.8653 0.078 Uiso 1 1 calc R
H14R H 0.0191 0.0455 0.9171 0.078 Uiso 1 1 calc R
C150 C 0.1175(7) 0.0624(4) 0.8906(4) 0.062(3) Uani 1 1 d .
H15A H 0.1575 0.0764 0.9245 0.074 Uiso 1 1 calc R
H15B H 0.1151 0.0229 0.8704 0.074 Uiso 1 1 calc R
C151 C 0.2138(7) 0.0831(4) 0.8490(5) 0.063(3) Uani 1 1 d .
H15C H 0.2079 0.0427 0.8312 0.075 Uiso 1 1 calc R
H15D H 0.2593 0.0990 0.8805 0.075 Uiso 1 1 calc R
C152 C 0.2323(6) 0.1093(4) 0.8124(4) 0.061(3) Uani 1 1 d .
H15E H 0.2819 0.1006 0.8017 0.073 Uiso 1 1 calc R
H15F H 0.1870 0.0925 0.7807 0.073 Uiso 1 1 calc R
C153 C 0.2403(7) 0.1888(5) 0.7952(5) 0.074(4) Uani 1 1 d .
H15G H 0.2659 0.2290 0.8115 0.089 Uiso 1 1 calc R
H15H H 0.2721 0.1702 0.7711 0.089 Uiso 1 1 calc R
C154 C 0.1570(8) 0.1782(5) 0.7651(4) 0.068(3) Uani 1 1 d .
H15I H 0.1590 0.1887 0.7361 0.082 Uiso 1 1 calc R
H15J H 0.1302 0.1382 0.7498 0.082 Uiso 1 1 calc R
C155 C 0.0328(8) 0.2017(5) 0.7692(5) 0.091(5) Uani 1 1 d .
H15K H 0.0043 0.1618 0.7517 0.109 Uiso 1 1 calc R
H15L H 0.0360 0.2149 0.7421 0.109 Uiso 1 1 calc R
C156 C -0.0137(8) 0.2329(6) 0.8047(6) 0.101(5) Uani 1 1 d .
H15M H 0.0158 0.2725 0.8228 0.122 Uiso 1 1 calc R
H15N H -0.0673 0.2297 0.7839 0.122 Uiso 1 1 calc R
C157 C -0.0774(8) 0.2386(6) 0.8698(6) 0.108(6) Uani 1 1 d .
H15O H -0.1299 0.2320 0.8458 0.130 Uiso 1 1 calc R
H15P H -0.0535 0.2790 0.8890 0.130 Uiso 1 1 calc R
C158 C -0.0903(7) 0.2151(6) 0.9068(5) 0.093(5) Uani 1 1 d .
H15Q H -0.1138 0.1747 0.8869 0.112 Uiso 1 1 calc R
H15R H -0.1304 0.2310 0.9249 0.112 Uiso 1 1 calc R
K161 K 0.68049(11) 0.46171(8) 0.50297(8) 0.0335(5) Uani 1 1 d .
N161 N 0.5483(5) 0.3556(3) 0.4418(3) 0.043(2) Uani 1 1 d .
O161 O 0.5491(4) 0.4544(3) 0.4269(2) 0.0436(16) Uani 1 1 d .
C161 C 0.4992(6) 0.3577(4) 0.3975(4) 0.055(3) Uani 1 1 d .
H16A H 0.4486 0.3277 0.3834 0.066 Uiso 1 1 calc R
H16B H 0.5290 0.3509 0.3700 0.066 Uiso 1 1 calc R
N162 N 0.8084(4) 0.5681(3) 0.5618(3) 0.045(2) Uani 1 1 d .
O162 O 0.6505(4) 0.5615(3) 0.4983(3) 0.0450(17) Uani 1 1 d .
C162 C 0.4781(6) 0.4111(4) 0.4101(4) 0.056(3) Uani 1 1 d .
H16C H 0.4418 0.4092 0.3790 0.068 Uiso 1 1 calc R
H16D H 0.4488 0.4184 0.4379 0.068 Uiso 1 1 calc R
O163 O 0.8294(4) 0.4737(3) 0.4751(3) 0.0522(18) Uani 1 1 d .
C163 C 0.5322(6) 0.5051(4) 0.4315(4) 0.052(3) Uani 1 1 d .
H16E H 0.4999 0.5170 0.4574 0.063 Uiso 1 1 calc R
H16F H 0.5000 0.5000 0.3976 0.063 Uiso 1 1 calc R
O164 O 0.7186(4) 0.3676(3) 0.4345(3) 0.0488(18) Uani 1 1 d .
C164 C 0.6085(7) 0.5479(4) 0.4479(4) 0.058(3) Uani 1 1 d .
H16G H 0.6429 0.5343 0.4238 0.069 Uiso 1 1 calc R
H16H H 0.5964 0.5814 0.4461 0.069 Uiso 1 1 calc R
O165 O 0.5908(4) 0.4142(3) 0.5562(3) 0.0451(17) Uani 1 1 d .
C165 C 0.7191(7) 0.6065(4) 0.5160(5) 0.064(3) Uani 1 1 d .
H16I H 0.7017 0.6407 0.5212 0.077 Uiso 1 1 calc R
H16J H 0.7513 0.5998 0.4898 0.077 Uiso 1 1 calc R
O166 O 0.7330(4) 0.5007(3) 0.6106(2) 0.0427(16) Uani 1 1 d .
C166 C 0.7710(6) 0.6134(4) 0.5675(5) 0.063(3) Uani 1 1 d .
H16K H 0.8141 0.6483 0.5826 0.075 Uiso 1 1 calc R
H16L H 0.7366 0.6163 0.5922 0.075 Uiso 1 1 calc R
C167 C 0.8717(6) 0.5702(4) 0.5346(4) 0.061(3) Uani 1 1 d .
H16M H 0.9202 0.5997 0.5589 0.073 Uiso 1 1 calc R
H16N H 0.8526 0.5798 0.5059 0.073 Uiso 1 1 calc R
C168 C 0.8951(6) 0.5165(5) 0.5125(5) 0.069(4) Uani 1 1 d .
H16O H 0.9404 0.5209 0.4962 0.083 Uiso 1 1 calc R
H16P H 0.9142 0.5066 0.5410 0.083 Uiso 1 1 calc R
C169 C 0.8495(7) 0.4228(5) 0.4486(5) 0.066(4) Uani 1 1 d .
H16Q H 0.8704 0.4094 0.4741 0.079 Uiso 1 1 calc R
H16R H 0.8929 0.4290 0.4315 0.079 Uiso 1 1 calc R
C170 C 0.7785(6) 0.3809(4) 0.4095(4) 0.056(3) Uani 1 1 d .
H17A H 0.7555 0.3950 0.3852 0.067 Uiso 1 1 calc R
H17B H 0.7948 0.3472 0.3892 0.067 Uiso 1 1 calc R
C171 C 0.6576(7) 0.3213(4) 0.3995(5) 0.063(3) Uani 1 1 d .
H17C H 0.6806 0.2888 0.3874 0.076 Uiso 1 1 calc R
H17D H 0.6356 0.3270 0.3687 0.076 Uiso 1 1 calc R
C172 C 0.5902(7) 0.3099(4) 0.4233(5) 0.074(4) Uani 1 1 d .
H17E H 0.6124 0.3029 0.4532 0.089 Uiso 1 1 calc R
H17F H 0.5495 0.2757 0.3974 0.089 Uiso 1 1 calc R
C173 C 0.4992(6) 0.3478(4) 0.4756(4) 0.054(3) Uani 1 1 d .
H17G H 0.4651 0.3092 0.4581 0.065 Uiso 1 1 calc R
H17H H 0.4623 0.3725 0.4797 0.065 Uiso 1 1 calc R
C174 C 0.5445(6) 0.3583(4) 0.5281(4) 0.053(3) Uani 1 1 d .
H17I H 0.5058 0.3501 0.5475 0.064 Uiso 1 1 calc R
H17J H 0.5811 0.3334 0.5248 0.064 Uiso 1 1 calc R
C175 C 0.6333(6) 0.4257(5) 0.6071(4) 0.053(3) Uani 1 1 d .
H17K H 0.6726 0.4029 0.6050 0.064 Uiso 1 1 calc R
H17L H 0.5946 0.4163 0.6259 0.064 Uiso 1 1 calc R
C176 C 0.6759(6) 0.4840(5) 0.6352(4) 0.054(3) Uani 1 1 d .
H17M H 0.6358 0.5064 0.6383 0.064 Uiso 1 1 calc R
H17N H 0.7045 0.4916 0.6708 0.064 Uiso 1 1 calc R
C177 C 0.7776(6) 0.5555(5) 0.6395(4) 0.060(3) Uani 1 1 d .
H17O H 0.8055 0.5609 0.6745 0.072 Uiso 1 1 calc R
H17P H 0.7402 0.5800 0.6439 0.072 Uiso 1 1 calc R
C178 C 0.8399(6) 0.5714(5) 0.6132(4) 0.060(3) Uani 1 1 d .
H17Q H 0.8720 0.6099 0.6362 0.072 Uiso 1 1 calc R
H17R H 0.8775 0.5473 0.6100 0.072 Uiso 1 1 calc R
K181 K 0.38972(12) 0.31133(9) 0.13397(9) 0.0437(5) Uani 1 1 d .
N181 N 0.5234(6) 0.2759(4) 0.0855(4) 0.066(3) Uani 1 1 d .
O181 O 0.4804(4) 0.3807(3) 0.0990(3) 0.059(2) Uani 1 1 d .
C181 C 0.5494(8) 0.3130(5) 0.0624(6) 0.085(5) Uani 1 1 d .
H18A H 0.5088 0.3024 0.0295 0.102 Uiso 1 1 calc R
H18B H 0.6016 0.3081 0.0539 0.102 Uiso 1 1 calc R
N182 N 0.2607(5) 0.3467(3) 0.1868(3) 0.048(2) Uani 1 1 d .
O182 O 0.3681(4) 0.4167(3) 0.1556(3) 0.0575(19) Uani 1 1 d .
C182 C 0.5593(7) 0.3719(5) 0.0967(6) 0.081(4) Uani 1 1 d .
H18C H 0.5920 0.3816 0.1320 0.097 Uiso 1 1 calc R
H18D H 0.5877 0.3955 0.0828 0.097 Uiso 1 1 calc R
O183 O 0.2270(4) 0.2479(3) 0.0843(3) 0.0499(18) Uani 1 1 d .
C183 C 0.4817(6) 0.4386(4) 0.1245(4) 0.060(3) Uani 1 1 d .
H18E H 0.5020 0.4579 0.1045 0.071 Uiso 1 1 calc R
H18F H 0.5183 0.4560 0.1599 0.071 Uiso 1 1 calc R
O184 O 0.3532(4) 0.2075(3) 0.0453(3) 0.0566(19) Uani 1 1 d .
C184 C 0.3996(7) 0.4430(4) 0.1274(5) 0.061(3) Uani 1 1 d .
H18G H 0.3998 0.4825 0.1441 0.073 Uiso 1 1 calc R
H18H H 0.3639 0.4263 0.0917 0.073 Uiso 1 1 calc R
O185 O 0.5028(5) 0.2748(3) 0.1838(3) 0.074(2) Uani 1 1 d .
C185 C 0.2956(6) 0.4283(4) 0.1684(5) 0.061(3) Uani 1 1 d .
H18I H 0.2504 0.4106 0.1365 0.073 Uiso 1 1 calc R
H18J H 0.3017 0.4687 0.1836 0.073 Uiso 1 1 calc R
O186 O 0.3890(6) 0.3098(6) 0.2335(4) 0.131(5) Uani 1 1 d .
C186 C 0.2767(7) 0.4068(5) 0.2069(5) 0.068(3) Uani 1 1 d .
H18K H 0.3229 0.4242 0.2382 0.082 Uiso 1 1 calc R
H18L H 0.2286 0.4182 0.2178 0.082 Uiso 1 1 calc R
C187 C 0.1816(6) 0.3175(4) 0.1467(4) 0.053(3) Uani 1 1 d .
H18M H 0.1768 0.3348 0.1224 0.063 Uiso 1 1 calc R
H18N H 0.1370 0.3229 0.1643 0.063 Uiso 1 1 calc R
C188 C 0.1710(6) 0.2558(5) 0.1154(4) 0.061(3) Uani 1 1 d .
H18O H 0.1803 0.2384 0.1393 0.073 Uiso 1 1 calc R
H18P H 0.1150 0.2384 0.0931 0.073 Uiso 1 1 calc R
C189 C 0.2174(6) 0.1915(4) 0.0535(5) 0.066(4) Uani 1 1 d .
H18Q H 0.1601 0.1736 0.0337 0.079 Uiso 1 1 calc R
H18R H 0.2327 0.1732 0.0758 0.079 Uiso 1 1 calc R
C190 C 0.2715(7) 0.1856(4) 0.0160(5) 0.066(3) Uani 1 1 d .
H19A H 0.2623 0.1461 -0.0081 0.080 Uiso 1 1 calc R
H19B H 0.2587 0.2059 -0.0048 0.080 Uiso 1 1 calc R
C191 C 0.4078(8) 0.2056(5) 0.0125(5) 0.080(4) Uani 1 1 d .
H19C H 0.4037 0.2330 -0.0017 0.096 Uiso 1 1 calc R
H19D H 0.3941 0.1684 -0.0170 0.096 Uiso 1 1 calc R
C192 C 0.4917(7) 0.2187(5) 0.0446(5) 0.072(4) Uani 1 1 d .
H19E H 0.4927 0.1933 0.0613 0.086 Uiso 1 1 calc R
H19F H 0.5286 0.2113 0.0212 0.086 Uiso 1 1 calc R
C193 C 0.5884(6) 0.2788(5) 0.1274(5) 0.071(4) Uani 1 1 d .
H19G H 0.6296 0.2615 0.1116 0.085 Uiso 1 1 calc R
H19H H 0.6153 0.3181 0.1510 0.085 Uiso 1 1 calc R
C194 C 0.5590(7) 0.2510(5) 0.1583(5) 0.084(4) Uani 1 1 d .
H19I H 0.5332 0.2114 0.1350 0.100 Uiso 1 1 calc R
H19J H 0.6057 0.2531 0.1844 0.100 Uiso 1 1 calc R
C195 C 0.4770(8) 0.2537(5) 0.2181(5) 0.076(4) Uani 1 1 d .
H19K H 0.4487 0.2140 0.1982 0.091 Uiso 1 1 calc R
H19L H 0.5248 0.2574 0.2445 0.091 Uiso 1 1 calc R
C196 C 0.4245(17) 0.2830(7) 0.2430(9) 0.197(14) Uani 1 1 d .
H19M H 0.3836 0.2547 0.2455 0.236 Uiso 1 1 calc R
H19N H 0.4576 0.3068 0.2791 0.236 Uiso 1 1 calc R
C197 C 0.3420(7) 0.3399(6) 0.2623(5) 0.088(5) Uani 1 1 d .
H19O H 0.3705 0.3796 0.2788 0.106 Uiso 1 1 calc R
H19P H 0.3353 0.3286 0.2903 0.106 Uiso 1 1 calc R
C198 C 0.2606(6) 0.3316(5) 0.2299(4) 0.061(3) Uani 1 1 d .
H19Q H 0.2312 0.2922 0.2156 0.073 Uiso 1 1 calc R
H19R H 0.2300 0.3537 0.2527 0.073 Uiso 1 1 calc R
N201 N 0.6142(7) 0.4021(4) 0.2634(5) 0.121(5) Uani 1 1 d .
H20A H 0.6203 0.4033 0.2342 0.145 Uiso 1 1 calc R
H20B H 0.6378 0.3813 0.2746 0.145 Uiso 1 1 calc R
C201 C 0.5660(8) 0.4339(6) 0.2926(6) 0.097(5) Uani 1 1 d .
H20C H 0.5220 0.4083 0.2962 0.117 Uiso 1 1 calc R
H20D H 0.6004 0.4589 0.3280 0.117 Uiso 1 1 calc R
N202 N 0.4812(6) 0.4939(4) 0.2941(4) 0.080(3) Uani 1 1 d .
H20E H 0.4690 0.4935 0.3223 0.096 Uiso 1 1 calc R
H20F H 0.4602 0.5135 0.2799 0.096 Uiso 1 1 calc R
C202 C 0.5320(9) 0.4647(7) 0.2725(6) 0.112(6) Uani 1 1 d .
H20G H 0.5772 0.4912 0.2710 0.134 Uiso 1 1 calc R
H20H H 0.5023 0.4394 0.2360 0.134 Uiso 1 1 calc R
N211 N 0.4290(9) 0.4097(6) 0.9558(6) 0.161(6) Uiso 1 1 d .
H21A H 0.4305 0.4445 0.9637 0.193 Uiso 1 1 calc R
H21B H 0.3833 0.3840 0.9382 0.193 Uiso 1 1 calc R
C211 C 0.5710(15) 0.4464(10) 1.0010(10) 0.209(10) Uiso 1 1 d .
H21C H 0.6176 0.4418 1.0224 0.251 Uiso 1 1 calc R
H21D H 0.5466 0.4725 1.0253 0.251 Uiso 1 1 calc R
C212 C 0.5107(16) 0.3927(11) 0.9736(11) 0.265(14) Uiso 1 1 d .
H21E H 0.5035 0.3749 0.9971 0.318 Uiso 1 1 calc R
H21F H 0.5263 0.3674 0.9431 0.318 Uiso 1 1 calc R
N212 N 0.6034(13) 0.4728(9) 0.9692(9) 0.291(12) Uiso 1 1 d .
H21G H 0.5863 0.4562 0.9351 0.349 Uiso 1 1 calc R
H21H H 0.6396 0.5050 0.9847 0.349 Uiso 1 1 calc R
N221 N 0.8508(8) -0.0160(5) 0.6884(5) 0.122(5) Uani 1 1 d .
H22A H 0.8785 -0.0384 0.6939 0.147 Uiso 1 1 calc R
H22B H 0.8094 -0.0290 0.6611 0.147 Uiso 1 1 calc R
C221 C 0.8760(11) 0.0483(10) 0.7284(7) 0.163(9) Uani 1 1 d .
H22C H 0.8916 0.0720 0.7111 0.195 Uiso 1 1 calc R
H22D H 0.8315 0.0593 0.7446 0.195 Uiso 1 1 calc R
C222 C 0.9404(10) 0.0511(8) 0.7639(8) 0.155(9) Uani 1 1 d .
H22E H 0.9203 0.0281 0.7807 0.186 Uiso 1 1 calc R
H22F H 0.9593 0.0898 0.7911 0.186 Uiso 1 1 calc R
N222 N 1.0101(7) 0.0351(6) 0.7477(5) 0.132(6) Uani 1 1 d .
H22G H 1.0110 0.0234 0.7147 0.159 Uiso 1 1 calc R
H22H H 1.0519 0.0368 0.7706 0.159 Uiso 1 1 calc R
C231 C 0.0481(7) 0.0007(8) 0.0037(7) 0.149(8) Uani 1 1 d .
H23A H 0.0656 -0.0174 0.0259 0.179 Uiso 1 1 calc R
H23B H 0.0620 -0.0164 -0.0300 0.179 Uiso 1 1 calc R
N231 N 0.0852(7) 0.0667(6) 0.0326(5) 0.132(5) Uani 1 1 d .
H23C H 0.0526 0.0888 0.0390 0.158 Uiso 1 1 calc R
H23D H 0.1381 0.0806 0.0419 0.158 Uiso 1 1 calc R
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'
As As 0.0499 2.0058 '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_3
As8 Pd1 As4 132.41(4) .
As8 Pd1 As3 154.90(4) .
As4 Pd1 As3 55.55(3) .
As8 Pd1 As11 84.92(4) .
As4 Pd1 As11 140.37(4) .
As3 Pd1 As11 85.03(4) .
As8 Pd1 As9 54.85(3) .
As4 Pd1 As9 80.06(3) .
As3 Pd1 As9 133.99(4) .
As11 Pd1 As9 139.28(4) .
As8 Pd1 Pd5 131.95(4) .
As4 Pd1 Pd5 94.43(3) .
As3 Pd1 Pd5 55.69(3) .
As11 Pd1 Pd5 54.77(3) .
As9 Pd1 Pd5 150.11(4) .
As8 Pd1 Pd4 55.59(3) .
As4 Pd1 Pd4 151.89(4) .
As3 Pd1 Pd4 131.87(4) .
As11 Pd1 Pd4 54.40(3) .
As9 Pd1 Pd4 92.77(3) .
Pd5 Pd1 Pd4 78.28(3) .
As8 Pd1 Pd2 100.07(3) .
As4 Pd1 Pd2 57.17(3) .
As3 Pd1 Pd2 102.26(3) .
As11 Pd1 Pd2 140.71(4) .
As9 Pd1 Pd2 54.74(3) .
Pd5 Pd1 Pd2 97.55(3) .
Pd4 Pd1 Pd2 96.50(3) .
As9 Pd2 As12 136.92(4) .
As9 Pd2 As5 133.48(4) .
As12 Pd2 As5 85.26(3) .
As9 Pd2 As10 55.68(3) .
As12 Pd2 As10 81.29(3) .
As5 Pd2 As10 151.37(4) .
As9 Pd2 As4 81.21(3) .
As12 Pd2 As4 140.40(4) .
As5 Pd2 As4 55.21(3) .
As10 Pd2 As4 134.40(4) .
As9 Pd2 Pd6 155.24(4) .
As12 Pd2 Pd6 55.29(3) .
As5 Pd2 Pd6 56.17(3) .
As10 Pd2 Pd6 130.01(4) .
As4 Pd2 Pd6 95.25(3) .
As9 Pd2 Pd3 94.07(3) .
As12 Pd2 Pd3 54.17(3) .
As5 Pd2 Pd3 132.11(4) .
As10 Pd2 Pd3 54.79(3) .
As4 Pd2 Pd3 153.87(4) .
Pd6 Pd2 Pd3 78.31(3) .
As9 Pd2 Pd1 58.13(3) .
As12 Pd2 Pd1 144.45(4) .
As5 Pd2 Pd1 101.50(3) .
As10 Pd2 Pd1 104.15(3) .
As4 Pd2 Pd1 55.83(3) .
Pd6 Pd2 Pd1 99.59(3) .
Pd3 Pd2 Pd1 99.86(3) .
As6 Pd3 As16 69.18(4) .
As6 Pd3 As12 139.20(5) .
As16 Pd3 As12 151.62(4) .
As6 Pd3 As13 155.33(5) .
As16 Pd3 As13 95.30(4) .
As12 Pd3 As13 58.14(4) .
As6 Pd3 As10 59.84(4) .
As16 Pd3 As10 119.49(4) .
As12 Pd3 As10 85.00(4) .
As13 Pd3 As10 142.74(4) .
As6 Pd3 Pd7 122.67(4) .
As16 Pd3 Pd7 59.15(3) .
As12 Pd3 Pd7 94.89(3) .
As13 Pd3 Pd7 56.61(3) .
As10 Pd3 Pd7 129.18(4) .
As6 Pd3 Pd2 110.30(4) .
As16 Pd3 Pd2 121.41(3) .
As12 Pd3 Pd2 57.45(3) .
As13 Pd3 Pd2 94.08(3) .
As10 Pd3 Pd2 57.73(3) .
Pd7 Pd3 Pd2 79.66(3) .
As7 Pd4 As16 68.02(3) .
As7 Pd4 As11 141.38(4) .
As16 Pd4 As11 150.16(4) .
As7 Pd4 As14 152.96(4) .
As16 Pd4 As14 92.96(4) .
As11 Pd4 As14 57.90(4) .
As7 Pd4 As8 60.14(3) .
As16 Pd4 As8 118.82(4) .
As11 Pd4 As8 88.64(4) .
As14 Pd4 As8 145.64(4) .
As7 Pd4 Pd1 111.72(4) .
As16 Pd4 Pd1 124.82(3) .
As11 Pd4 Pd1 58.57(3) .
As14 Pd4 Pd1 94.81(3) .
As8 Pd4 Pd1 57.36(3) .
As7 Pd4 Pd7 121.23(3) .
As16 Pd4 Pd7 58.92(3) .
As11 Pd4 Pd7 95.56(3) .
As14 Pd4 Pd7 55.54(3) .
As8 Pd4 Pd7 128.82(4) .
Pd1 Pd4 Pd7 81.94(3) .
As2 Pd5 As14 153.20(5) .
As2 Pd5 As15 69.89(4) .
As14 Pd5 As15 90.93(4) .
As2 Pd5 As11 142.44(5) .
As14 Pd5 As11 57.83(4) .
As15 Pd5 As11 147.54(4) .
As2 Pd5 As3 59.85(4) .
As14 Pd5 As3 145.83(4) .
As15 Pd5 As3 120.47(4) .
As11 Pd5 As3 88.66(4) .
As2 Pd5 Pd1 110.92(4) .
As14 Pd5 Pd1 95.08(3) .
As15 Pd5 Pd1 122.91(4) .
As11 Pd5 Pd1 58.48(3) .
As3 Pd5 Pd1 57.82(3) .
As2 Pd5 Pd7 121.08(4) .
As14 Pd5 Pd7 55.00(3) .
As15 Pd5 Pd7 57.12(3) .
As11 Pd5 Pd7 94.16(3) .
As3 Pd5 Pd7 129.40(4) .
Pd1 Pd5 Pd7 81.22(3) .
As1 Pd6 As15 69.67(4) .
As1 Pd6 As13 152.90(5) .
As15 Pd6 As13 92.61(4) .
As1 Pd6 As12 141.32(5) .
As15 Pd6 As12 148.95(4) .
As13 Pd6 As12 58.08(4) .
As1 Pd6 As5 59.47(4) .
As15 Pd6 As5 119.26(4) .
As13 Pd6 As5 145.77(4) .
As12 Pd6 As5 88.07(4) .
As1 Pd6 Pd2 111.04(4) .
As15 Pd6 Pd2 122.14(4) .
As13 Pd6 Pd2 95.67(3) .
As12 Pd6 Pd2 58.01(3) .
As5 Pd6 Pd2 58.03(3) .
As1 Pd6 Pd7 121.89(4) .
As15 Pd6 Pd7 57.91(3) .
As13 Pd6 Pd7 56.59(3) .
As12 Pd6 Pd7 94.21(3) .
As5 Pd6 Pd7 128.79(3) .
Pd2 Pd6 Pd7 80.36(3) .
As14 Pd7 As13 161.70(5) .
As14 Pd7 As15 88.45(4) .
As13 Pd7 As15 89.02(4) .
As14 Pd7 As16 89.13(4) .
As13 Pd7 As16 90.57(3) .
As15 Pd7 As16 171.00(5) .
As14 Pd7 Pd3 135.45(4) .
As13 Pd7 Pd3 55.44(3) .
As15 Pd7 Pd3 132.07(4) .
As16 Pd7 Pd3 53.62(3) .
As14 Pd7 Pd6 134.58(4) .
As13 Pd7 Pd6 54.96(3) .
As15 Pd7 Pd6 54.31(3) .
As16 Pd7 Pd6 131.57(4) .
Pd3 Pd7 Pd6 78.04(3) .
As14 Pd7 Pd4 55.43(3) .
As13 Pd7 Pd4 135.86(4) .
As15 Pd7 Pd4 130.62(4) .
As16 Pd7 Pd4 53.51(3) .
Pd3 Pd7 Pd4 81.02(3) .
Pd6 Pd7 Pd4 128.06(3) .
As14 Pd7 Pd5 54.60(3) .
As13 Pd7 Pd5 134.88(4) .
As15 Pd7 Pd5 53.94(3) .
As16 Pd7 Pd5 130.17(3) .
Pd3 Pd7 Pd5 129.37(3) .
Pd6 Pd7 Pd5 80.86(3) .
Pd4 Pd7 Pd5 76.89(2) .
Pd6 As1 As2 105.48(4) .
Pd6 As1 As5 62.57(3) .
As2 As1 As5 106.99(5) .
Pd6 As1 As15 56.10(3) .
As2 As1 As15 64.78(4) .
As5 As1 As15 110.47(4) .
As1 As2 Pd5 104.79(4) .
As1 As2 As3 108.40(5) .
Pd5 As2 As3 62.04(4) .
As1 As2 As15 64.01(4) .
Pd5 As2 As15 56.02(3) .
As3 As2 As15 110.56(4) .
As4 As3 As2 107.05(5) .
As4 As3 Pd5 106.37(4) .
As2 As3 Pd5 58.11(4) .
As4 As3 Pd1 61.84(3) .
As2 As3 Pd1 116.97(5) .
Pd5 As3 Pd1 66.48(3) .
As3 As4 As5 109.30(5) .
As3 As4 Pd1 62.62(3) .
As5 As4 Pd1 115.95(5) .
As3 As4 Pd2 115.63(5) .
As5 As4 Pd2 61.94(3) .
Pd1 As4 Pd2 67.00(3) .
As4 As5 As1 108.22(5) .
As4 As5 Pd6 107.44(4) .
As1 As5 Pd6 57.95(3) .
As4 As5 Pd2 62.86(3) .
As1 As5 Pd2 116.54(5) .
Pd6 As5 Pd2 65.80(3) .
As7 As6 Pd3 103.88(4) .
As7 As6 As10 108.13(5) .
Pd3 As6 As10 61.49(3) .
As7 As6 As16 63.03(4) .
Pd3 As6 As16 55.73(3) .
As10 As6 As16 109.52(4) .
As6 As7 Pd4 105.58(4) .
As6 As7 As8 107.61(5) .
Pd4 As7 As8 61.59(3) .
As6 As7 As16 64.80(4) .
Pd4 As7 As16 56.43(3) .
As8 As7 As16 110.25(4) .
As9 As8 As7 106.67(4) .
As9 As8 Pd4 106.72(4) .
As7 As8 Pd4 58.27(3) .
As9 As8 Pd1 64.03(3) .
As7 As8 Pd1 118.68(4) .
Pd4 As8 Pd1 67.05(3) .
As10 As9 As8 110.72(5) .
As10 As9 Pd2 63.44(3) .
As8 As9 Pd2 115.18(5) .
As10 As9 Pd1 117.61(5) .
As8 As9 Pd1 61.12(3) .
Pd2 As9 Pd1 67.14(3) .
As9 As10 As6 106.71(5) .
As9 As10 Pd3 106.70(4) .
As6 As10 Pd3 58.67(4) .
As9 As10 Pd2 60.89(3) .
As6 As10 Pd2 117.71(5) .
Pd3 As10 Pd2 67.49(3) .
As14 As11 Pd4 61.32(3) .
As14 As11 Pd5 60.88(4) .
Pd4 As11 Pd5 90.86(4) .
As14 As11 Pd1 102.47(4) .
Pd4 As11 Pd1 67.02(3) .
Pd5 As11 Pd1 66.75(3) .
As13 As12 Pd3 61.48(4) .
As13 As12 Pd6 60.82(4) .
Pd3 As12 Pd6 91.25(4) .
As13 As12 Pd2 103.25(4) .
Pd3 As12 Pd2 68.38(3) .
Pd6 As12 Pd2 66.70(3) .
As12 As13 Pd6 61.10(4) .
As12 As13 Pd3 60.38(4) .
Pd6 As13 Pd3 90.79(4) .
As12 As13 Pd7 103.96(4) .
Pd6 As13 Pd7 68.45(3) .
Pd3 As13 Pd7 67.96(3) .
As11 As14 Pd5 61.28(4) .
As11 As14 Pd4 60.78(4) .
Pd5 As14 Pd4 90.78(4) .
As11 As14 Pd7 106.81(5) .
Pd5 As14 Pd7 70.40(3) .
Pd4 As14 Pd7 69.03(3) .
Pd6 As15 Pd5 96.14(4) .
Pd6 As15 Pd7 67.78(3) .
Pd5 As15 Pd7 68.94(3) .
Pd6 As15 As1 54.23(3) .
Pd5 As15 As1 93.23(4) .
Pd7 As15 As1 116.94(4) .
Pd6 As15 As2 93.38(4) .
Pd5 As15 As2 54.09(3) .
Pd7 As15 As2 117.59(4) .
As1 As15 As2 51.21(3) .
Pd3 As16 Pd4 96.40(4) .
Pd3 As16 Pd7 67.23(3) .
Pd4 As16 Pd7 67.58(3) .
Pd3 As16 As7 94.87(4) .
Pd4 As16 As7 55.54(3) .
Pd7 As16 As7 117.85(4) .
Pd3 As16 As6 55.10(3) .
Pd4 As16 As6 95.07(4) .
Pd7 As16 As6 117.32(4) .
As7 As16 As6 52.18(3) .
As29 Pd21 As31 138.33(4) .
As29 Pd21 As24 80.42(3) .
As31 Pd21 As24 139.22(4) .
As29 Pd21 As28 55.85(3) .
As31 Pd21 As28 82.48(4) .
As24 Pd21 As28 133.86(4) .
As29 Pd21 As23 132.61(4) .
As31 Pd21 As23 83.87(4) .
As24 Pd21 As23 55.39(3) .
As28 Pd21 As23 150.93(4) .
As29 Pd21 Pd25 156.46(4) .
As31 Pd21 Pd25 55.05(3) .
As24 Pd21 Pd25 94.89(3) .
As28 Pd21 Pd25 131.01(4) .
As23 Pd21 Pd25 55.44(3) .
As29 Pd21 Pd24 95.51(3) .
As31 Pd21 Pd24 54.74(3) .
As24 Pd21 Pd24 154.81(4) .
As28 Pd21 Pd24 55.13(3) .
As23 Pd21 Pd24 131.69(4) .
Pd25 Pd21 Pd24 78.91(3) .
As29 Pd21 Pd22 57.22(3) .
As31 Pd21 Pd22 145.78(4) .
As24 Pd21 Pd22 56.39(3) .
As28 Pd21 Pd22 103.00(3) .
As23 Pd21 Pd22 102.71(3) .
Pd25 Pd21 Pd22 100.96(3) .
Pd24 Pd21 Pd22 100.46(3) .
As30 Pd22 As24 132.58(4) .
As30 Pd22 As25 154.93(4) .
As24 Pd22 As25 55.78(3) .
As30 Pd22 As32 86.06(4) .
As24 Pd22 As32 139.44(4) .
As25 Pd22 As32 84.03(3) .
As30 Pd22 As29 55.40(3) .
As24 Pd22 As29 79.42(3) .
As25 Pd22 As29 133.46(4) .
As32 Pd22 As29 140.95(4) .
As30 Pd22 Pd23 55.98(3) .
As24 Pd22 Pd23 151.18(4) .
As25 Pd22 Pd23 131.39(4) .
As32 Pd22 Pd23 54.66(3) .
As29 Pd22 Pd23 93.72(3) .
As30 Pd22 Pd26 132.39(4) .
As24 Pd22 Pd26 93.62(3) .
As25 Pd22 Pd26 55.44(3) .
As32 Pd22 Pd26 54.24(3) .
As29 Pd22 Pd26 149.68(4) .
Pd23 Pd22 Pd26 78.19(3) .
As30 Pd22 Pd21 101.18(3) .
As24 Pd22 Pd21 56.16(3) .
As25 Pd22 Pd21 101.27(3) .
As32 Pd22 Pd21 139.68(4) .
As29 Pd22 Pd21 55.66(3) .
Pd23 Pd22 Pd21 96.82(3) .
Pd26 Pd22 Pd21 95.91(3) .
As26 Pd23 As36 70.00(4) .
As26 Pd23 As33 152.46(5) .
As36 Pd23 As33 90.04(4) .
As26 Pd23 As32 142.47(5) .
As36 Pd23 As32 147.26(5) .
As33 Pd23 As32 58.20(4) .
As26 Pd23 As30 59.62(4) .
As36 Pd23 As30 120.12(4) .
As33 Pd23 As30 146.96(4) .
As32 Pd23 As30 89.60(4) .
As26 Pd23 Pd22 111.23(4) .
As36 Pd23 Pd22 123.90(4) .
As33 Pd23 Pd22 95.52(3) .
As32 Pd23 Pd22 58.62(3) .
As30 Pd23 Pd22 57.62(3) .
As26 Pd23 Pd27 121.42(4) .
As36 Pd23 Pd27 57.53(3) .
As33 Pd23 Pd27 54.59(3) .
As32 Pd23 Pd27 94.03(3) .
As30 Pd23 Pd27 128.74(4) .
Pd22 Pd23 Pd27 81.39(3) .
As27 Pd24 As36 68.88(4) .
As27 Pd24 As31 139.71(5) .
As36 Pd24 As31 151.40(5) .
As27 Pd24 As34 155.26(5) .
As36 Pd24 As34 95.58(4) .
As31 Pd24 As34 58.03(4) .
As27 Pd24 As28 59.43(4) .
As36 Pd24 As28 118.30(4) .
As31 Pd24 As28 85.80(4) .
As34 Pd24 As28 143.41(4) .
As27 Pd24 Pd27 122.10(4) .
As36 Pd24 Pd27 58.78(3) .
As31 Pd24 Pd27 94.73(3) .
As34 Pd24 Pd27 57.01(3) .
As28 Pd24 Pd27 128.48(4) .
As27 Pd24 Pd21 110.00(4) .
As36 Pd24 Pd21 120.39(4) .
As31 Pd24 Pd21 57.62(3) .
As34 Pd24 Pd21 94.38(3) .
As28 Pd24 Pd21 57.76(3) .
Pd27 Pd24 Pd21 79.38(3) .
As22 Pd25 As35 69.74(4) .
As22 Pd25 As31 140.76(5) .
As35 Pd25 As31 149.50(4) .
As22 Pd25 As34 154.75(5) .
As35 Pd25 As34 93.72(4) .
As31 Pd25 As34 57.82(4) .
As22 Pd25 As23 59.26(3) .
As35 Pd25 As23 119.02(4) .
As31 Pd25 As23 87.06(4) .
As34 Pd25 As23 144.41(4) .
As22 Pd25 Pd21 110.34(4) .
As35 Pd25 Pd21 120.84(3) .
As31 Pd25 Pd21 57.67(3) .
As34 Pd25 Pd21 94.42(3) .
As23 Pd25 Pd21 58.05(3) .
As22 Pd25 Pd27 122.24(4) .
As35 Pd25 Pd27 58.53(3) .
As31 Pd25 Pd27 93.61(3) .
As34 Pd25 Pd27 56.39(3) .
As23 Pd25 Pd27 128.02(4) .
Pd21 Pd25 Pd27 78.88(3) .
As21 Pd26 As35 68.09(3) .
As21 Pd26 As32 140.95(4) .
As35 Pd26 As32 150.63(4) .
As21 Pd26 As33 153.30(4) .
As35 Pd26 As33 93.29(4) .
As32 Pd26 As33 58.12(4) .
As21 Pd26 As25 60.04(3) .
As35 Pd26 As25 118.99(4) .
As32 Pd26 As25 87.92(4) .
As33 Pd26 As25 145.27(4) .
As21 Pd26 Pd22 111.43(4) .
As35 Pd26 Pd22 124.37(4) .
As32 Pd26 Pd22 58.45(3) .
As33 Pd26 Pd22 94.76(3) .
As25 Pd26 Pd22 57.52(3) .
As21 Pd26 Pd27 121.27(3) .
As35 Pd26 Pd27 58.63(3) .
As32 Pd26 Pd27 95.89(3) .
As33 Pd26 Pd27 55.42(3) .
As25 Pd26 Pd27 129.70(4) .
Pd22 Pd26 Pd27 82.27(3) .
As33 Pd27 As34 161.49(5) .
As33 Pd27 As36 86.69(4) .
As34 Pd27 As36 91.31(4) .
As33 Pd27 As35 90.05(4) .
As34 Pd27 As35 89.26(4) .
As36 Pd27 As35 171.42(5) .
As33 Pd27 Pd24 134.13(4) .
As34 Pd27 Pd24 55.39(3) .
As36 Pd27 Pd24 54.37(3) .
As35 Pd27 Pd24 131.78(4) .
As33 Pd27 Pd26 55.58(3) .
As34 Pd27 Pd26 135.38(4) .
As36 Pd27 Pd26 129.09(4) .
As35 Pd27 Pd26 53.85(3) .
Pd24 Pd27 Pd26 129.38(3) .
As33 Pd27 Pd25 135.84(4) .
As34 Pd27 Pd25 55.08(3) .
As36 Pd27 Pd25 132.82(4) .
As35 Pd27 Pd25 53.44(3) .
Pd24 Pd27 Pd25 78.53(3) .
Pd26 Pd27 Pd25 81.11(3) .
As33 Pd27 Pd23 54.30(3) .
As34 Pd27 Pd23 135.88(4) .
As36 Pd27 Pd23 52.94(3) .
As35 Pd27 Pd23 130.15(3) .
Pd24 Pd27 Pd23 81.11(3) .
Pd26 Pd27 Pd23 76.45(2) .
Pd25 Pd27 Pd23 128.52(3) .
As22 As21 Pd26 105.76(4) .
As22 As21 As25 107.43(5) .
Pd26 As21 As25 61.66(3) .
As22 As21 As35 65.25(4) .
Pd26 As21 As35 56.57(3) .
As25 As21 As35 110.59(4) .
As21 As22 Pd25 104.00(4) .
As21 As22 As23 108.10(5) .
Pd25 As22 As23 61.89(4) .
As21 As22 As35 62.81(4) .
Pd25 As22 As35 55.40(3) .
As23 As22 As35 109.19(4) .
As24 As23 As22 107.53(5) .
As24 As23 Pd25 107.33(4) .
As22 As23 Pd25 58.85(4) .
As24 As23 Pd21 61.83(3) .
As22 As23 Pd21 117.32(5) .
Pd25 As23 Pd21 66.51(3) .
As23 As24 As25 109.71(5) .
As23 As24 Pd21 62.78(3) .
As25 As24 Pd21 115.16(4) .
As23 As24 Pd22 117.72(5) .
As25 As24 Pd22 62.12(3) .
Pd21 As24 Pd22 67.45(3) .
As24 As25 As21 107.10(5) .
As24 As25 Pd26 105.91(4) .
As21 As25 Pd26 58.29(3) .
As24 As25 Pd22 62.10(3) .
As21 As25 Pd22 118.29(4) .
Pd26 As25 Pd22 67.04(3) .
Pd23 As26 As27 104.17(4) .
Pd23 As26 As30 62.24(3) .
As27 As26 As30 108.20(5) .
Pd23 As26 As36 55.60(3) .
As27 As26 As36 63.45(4) .
As30 As26 As36 110.17(4) .
Pd24 As27 As26 105.81(4) .
Pd24 As27 As28 61.69(4) .
As26 As27 As28 107.24(5) .
Pd24 As27 As36 56.23(3) .
As26 As27 As36 64.64(4) .
As28 As27 As36 109.60(4) .
As29 As28 As27 107.94(5) .
As29 As28 Pd24 108.25(4) .
As27 As28 Pd24 58.88(4) .
As29 As28 Pd21 61.65(3) .
As27 As28 Pd21 117.59(5) .
Pd24 As28 Pd21 67.11(3) .
As28 As29 As30 109.65(5) .
As28 As29 Pd21 62.50(3) .
As30 As29 Pd21 115.40(5) .
As28 As29 Pd22 116.23(5) .
As30 As29 Pd22 61.64(3) .
Pd21 As29 Pd22 67.13(3) .
As29 As30 As26 106.87(5) .
As29 As30 Pd23 106.00(4) .
As26 As30 Pd23 58.14(4) .
As29 As30 Pd22 62.96(3) .
As26 As30 Pd22 117.70(5) .
Pd23 As30 Pd22 66.40(3) .
As34 As31 Pd24 61.18(4) .
As34 As31 Pd25 61.29(4) .
Pd24 As31 Pd25 91.68(4) .
As34 As31 Pd21 102.92(4) .
Pd24 As31 Pd21 67.64(3) .
Pd25 As31 Pd21 67.28(3) .
As33 As32 Pd26 61.38(3) .
As33 As32 Pd23 60.88(4) .
Pd26 As32 Pd23 91.05(4) .
As33 As32 Pd22 102.56(4) .
Pd26 As32 Pd22 67.32(3) .
Pd23 As32 Pd22 66.72(3) .
As32 As33 Pd23 60.92(4) .
As32 As33 Pd27 106.92(5) .
Pd23 As33 Pd27 71.11(3) .
As32 As33 Pd26 60.49(3) .
Pd23 As33 Pd26 90.58(4) .
Pd27 As33 Pd26 69.01(3) .
As31 As34 Pd24 60.79(4) .
As31 As34 Pd25 60.89(4) .
Pd24 As34 Pd25 91.23(4) .
As31 As34 Pd27 103.57(5) .
Pd24 As34 Pd27 67.60(3) .
Pd25 As34 Pd27 68.53(3) .
Pd25 As35 Pd26 96.73(4) .
Pd25 As35 Pd27 68.03(3) .
Pd26 As35 Pd27 67.53(3) .
Pd25 As35 As21 94.94(4) .
Pd26 As35 As21 55.33(3) .
Pd27 As35 As21 117.83(4) .
Pd25 As35 As22 54.86(3) .
Pd26 As35 As22 94.50(4) .
Pd27 As35 As22 117.50(4) .
As21 As35 As22 51.95(3) .
Pd23 As36 Pd24 97.09(4) .
Pd23 As36 Pd27 69.53(3) .
Pd24 As36 Pd27 66.85(3) .
Pd23 As36 As27 94.13(4) .
Pd24 As36 As27 54.89(3) .
Pd27 As36 As27 116.81(4) .
Pd23 As36 As26 54.40(3) .
Pd24 As36 As26 94.74(4) .
Pd27 As36 As26 118.28(4) .
As27 As36 As26 51.91(3) .
O50 K41 O48 60.1(3) .
O50 K41 O44 115.6(2) .
O48 K41 O44 96.4(2) .
O50 K41 O56 139.6(2) .
O48 K41 O56 99.1(3) .
O44 K41 O56 100.0(2) .
O50 K41 O54 98.8(2) .
O48 K41 O54 119.0(2) .
O44 K41 O54 140.1(2) .
O56 K41 O54 59.0(2) .
O50 K41 O42 98.2(2) .
O48 K41 O42 137.8(2) .
O44 K41 O42 58.5(2) .
O56 K41 O42 117.2(2) .
O54 K41 O42 98.8(2) .
O50 K41 N42 120.1(3) .
O48 K41 N42 61.0(3) .
O44 K41 N42 61.5(3) .
O56 K41 N42 60.6(3) .
O54 K41 N42 118.5(3) .
O42 K41 N42 118.1(3) .
O50 K41 N41 61.9(3) .
O48 K41 N41 121.2(3) .
O44 K41 N41 116.6(3) .
O56 K41 N41 119.1(3) .
O54 K41 N41 61.8(2) .
O42 K41 N41 59.6(2) .
N42 K41 N41 177.6(3) .
C53 N41 C41 112.1(10) .
C53 N41 C52 109.0(9) .
C41 N41 C52 112.0(10) .
C53 N41 K41 107.2(7) .
C41 N41 K41 110.0(7) .
C52 N41 K41 106.2(7) .
C42 C41 N41 114.9(11) .
C47 N42 C46 109.6(12) .
C47 N42 C58 110.8(14) .
C46 N42 C58 112.8(12) .
C47 N42 K41 108.7(8) .
C46 N42 K41 107.9(8) .
C58 N42 K41 106.8(8) .
C42 O42 C43 108.7(10) .
C42 O42 K41 115.2(7) .
C43 O42 K41 112.8(7) .
O42 C42 C41 111.8(11) .
O42 C43 C44 110.1(11) .
C45 O44 C44 112.7(9) .
C45 O44 K41 117.6(8) .
C44 O44 K41 117.9(6) .
O44 C44 C43 110.8(10) .
O44 C45 C46 112.4(11) .
N42 C46 C45 116.4(11) .
N42 C47 C48 116.8(15) .
C49 O48 C48 112.8(11) .
C49 O48 K41 115.6(9) .
C48 O48 K41 116.5(6) .
C47 C48 O48 108.9(10) .
O48 C49 C50 110.4(11) .
C51 O50 C50 111.2(10) .
C51 O50 K41 117.5(7) .
C50 O50 K41 114.8(7) .
O50 C50 C49 108.7(9) .
O50 C51 C52 110.4(11) .
C51 C52 N41 114.6(10) .
N41 C53 C54 115.7(10) .
C55 O54 C54 110.7(10) .
C55 O54 K41 116.2(7) .
C54 O54 K41 114.1(6) .
O54 C54 C53 109.2(10) .
O54 C55 C56 111.5(10) .
C57 O56 C56 111.9(10) .
C57 O56 K41 116.8(8) .
C56 O56 K41 114.4(6) .
O56 C56 C55 110.8(10) .
O56 C57 C58 110.6(13) .
C57 C58 N42 113.3(12) .
O70 K61 O74 89.7(4) .
O70 K61 O64 149.7(4) .
O74 K61 O64 116.8(3) .
O70 K61 O68 61.1(4) .
O74 K61 O68 139.9(3) .
O64 K61 O68 100.0(3) .
O70 K61 O76 104.3(4) .
O74 K61 O76 61.1(2) .
O64 K61 O76 101.5(2) .
O68 K61 O76 97.9(3) .
O70 K61 O62 103.7(4) .
O74 K61 O62 99.8(2) .
O64 K61 O62 59.7(2) .
O68 K61 O62 112.8(3) .
O76 K61 O62 145.7(3) .
O70 K61 N62 118.4(4) .
O74 K61 N62 121.0(3) .
O64 K61 N62 61.8(3) .
O68 K61 N62 62.4(3) .
O76 K61 N62 62.0(3) .
O62 K61 N62 119.0(3) .
O70 K61 N61 59.2(4) .
O74 K61 N61 62.0(3) .
O64 K61 N61 118.8(3) .
O68 K61 N61 114.4(3) .
O76 K61 N61 120.4(3) .
O62 K61 N61 60.7(3) .
N62 K61 N61 176.6(3) .
O70 K61 C70 21.8(5) .
O74 K61 C70 105.0(6) .
O64 K61 C70 138.2(6) .
O68 K61 C70 40.4(5) .
O76 K61 C70 97.9(7) .
O62 K61 C70 115.2(7) .
N62 K61 C70 97.0(6) .
N61 K61 C70 80.5(6) .
O70 K61 C71 17.7(5) .
O74 K61 C71 79.4(5) .
O64 K61 C71 147.8(5) .
O68 K61 C71 77.3(5) .
O76 K61 C71 110.7(5) .
O62 K61 C71 91.3(5) .
N62 K61 C71 136.1(5) .
N61 K61 C71 41.5(5) .
C70 K61 C71 39.3(6) .
C72 N61 C61 112.0(13) .
C72 N61 C73 109.9(12) .
C61 N61 C73 112.4(12) .
C72 N61 K61 112.2(10) .
C61 N61 K61 106.8(6) .
C73 N61 K61 103.1(7) .
N61 C61 C62 114.4(13) .
C66 N62 C67 107.8(11) .
C66 N62 C78 109.7(10) .
C67 N62 C78 110.5(10) .
C66 N62 K61 109.9(7) .
C67 N62 K61 108.4(7) .
C78 N62 K61 110.5(7) .
C62 O62 C63 112.8(10) .
C62 O62 K61 119.1(7) .
C63 O62 K61 111.8(6) .
O62 C62 C61 109.0(11) .
O62 C63 C64 108.1(10) .
C64 O64 C65 110.6(8) .
C64 O64 K61 118.4(6) .
C65 O64 K61 116.5(6) .
O64 C64 C63 108.3(9) .
O64 C65 C66 111.2(10) .
N62 C66 C65 114.8(11) .
N62 C67 C68 112.7(11) .
C68 O68 C69 113.0(14) .
C68 O68 K61 116.5(8) .
C69 O68 K61 113.1(13) .
O68 C68 C67 110.1(11) .
C70 C69 O68 121(3) .
C71 O70 C70 129(2) .
C71 O70 K61 120.1(14) .
C70 O70 K61 110.6(14) .
C69 C70 O70 128(3) .
C69 C70 K61 85(2) .
O70 C70 K61 47.7(10) .
O70 C71 C72 129(2) .
O70 C71 K61 42.3(10) .
C72 C71 K61 86.9(11) .
N61 C72 C71 114.1(15) .
N61 C73 C74 114.6(12) .
C75 O74 C74 112.6(11) .
C75 O74 K61 113.1(7) .
C74 O74 K61 118.8(7) .
O74 C74 C73 108.7(9) .
O74 C75 C76 107.4(12) .
C76 O76 C77 111.4(11) .
C76 O76 K61 113.1(7) .
C77 O76 K61 116.1(7) .
O76 C76 C75 109.9(12) .
O76 C77 C78 110.8(11) .
N62 C78 C77 112.5(10) .
O83 K81 O85 146.1(2) .
O83 K81 O81 99.5(2) .
O85 K81 O81 108.2(2) .
O83 K81 O86 99.3(2) .
O85 K81 O86 61.78(18) .
O81 K81 O86 155.1(2) .
O83 K81 O84 61.9(2) .
O85 K81 O84 100.4(2) .
O81 K81 O84 85.8(2) .
O86 K81 O84 117.7(2) .
O83 K81 O82 103.3(2) .
O85 K81 O82 106.2(2) .
O81 K81 O82 63.9(2) .
O86 K81 O82 95.7(2) .
O84 K81 O82 144.5(2) .
O83 K81 N82 61.4(2) .
O85 K81 N82 120.3(2) .
O81 K81 N82 114.3(2) .
O86 K81 N82 61.9(2) .
O84 K81 N82 122.0(2) .
O82 K81 N82 62.1(2) .
O83 K81 N81 120.1(2) .
O85 K81 N81 61.6(2) .
O81 K81 N81 60.8(2) .
O86 K81 N81 121.5(2) .
O84 K81 N81 60.9(2) .
O82 K81 N81 112.9(2) .
N82 K81 N81 174.8(2) .
O83 K81 C83 94.2(2) .
O85 K81 C83 118.6(2) .
O81 K81 C83 22.4(2) .
O86 K81 C83 139.3(2) .
O84 K81 C83 102.5(3) .
O82 K81 C83 43.7(3) .
N82 K81 C83 92.6(3) .
N81 K81 C83 82.3(3) .
C92 N81 C81 112.3(9) .
C92 N81 C93 109.7(8) .
C81 N81 C93 108.3(9) .
C92 N81 K81 107.8(6) .
C81 N81 K81 110.8(6) .
C93 N81 K81 107.9(6) .
C82 O81 C83 115.2(8) .
C82 O81 K81 111.0(6) .
C83 O81 K81 109.4(6) .
N81 C81 C82 112.6(8) .
C98 N82 C87 111.3(8) .
C98 N82 C86 110.6(8) .
C87 N82 C86 109.9(8) .
C98 N82 K81 108.3(5) .
C87 N82 K81 107.9(6) .
C86 N82 K81 108.8(5) .
C85 O82 C84 111.3(8) .
C85 O82 K81 113.5(5) .
C84 O82 K81 110.8(6) .
O81 C82 C81 107.8(8) .
C89 O83 C88 112.1(8) .
C89 O83 K81 114.8(6) .
C88 O83 K81 121.1(6) .
O81 C83 C84 113.1(10) .
O81 C83 K81 48.2(5) .
C84 C83 K81 81.3(7) .
C90 O84 C91 112.3(9) .
C90 O84 K81 111.3(6) .
C91 O84 K81 117.8(6) .
O82 C84 C83 113.3(9) .
C94 O85 C95 111.4(8) .
C94 O85 K81 117.7(6) .
C95 O85 K81 113.5(5) .
O82 C85 C86 109.4(9) .
C97 O86 C96 109.2(7) .
C97 O86 K81 116.2(6) .
C96 O86 K81 113.4(5) .
N82 C86 C85 114.0(9) .
N82 C87 C88 115.1(8) .
O83 C88 C87 108.8(8) .
O83 C89 C90 111.3(9) .
O84 C90 C89 111.6(10) .
O84 C91 C92 110.1(9) .
N81 C92 C91 112.7(8) .
N81 C93 C94 113.0(9) .
O85 C94 C93 109.9(9) .
O85 C95 C96 111.7(8) .
O86 C96 C95 110.1(8) .
O86 C97 C98 111.8(8) .
N82 C98 C97 113.5(8) .
O103 K101 O101 129.3(3) .
O103 K101 O106 95.4(3) .
O101 K101 O106 130.7(2) .
O103 K101 O102 103.2(4) .
O101 K101 O102 59.8(3) .
O106 K101 O102 94.6(3) .
O103 K101 O105 134.1(3) .
O101 K101 O105 92.1(2) .
O106 K101 O105 60.3(2) .
O102 K101 O105 116.2(3) .
O103 K101 O104 59.1(4) .
O101 K101 O104 100.2(3) .
O106 K101 O104 122.9(3) .
O102 K101 O104 138.0(3) .
O105 K101 O104 99.8(2) .
O103 K101 N102 61.5(5) .
O101 K101 N102 118.7(4) .
O106 K101 N102 60.7(3) .
O102 K101 N102 59.3(5) .
O105 K101 N102 120.0(3) .
O104 K101 N102 120.5(4) .
O103 K101 N101 118.2(4) .
O101 K101 N101 60.4(3) .
O106 K101 N101 120.5(2) .
O102 K101 N101 119.9(4) .
O105 K101 N101 61.1(2) .
O104 K101 N101 59.3(3) .
N102 K101 N101 178.8(3) .
O103 K101 C109 18.7(5) .
O101 K101 C109 131.0(4) .
O106 K101 C109 98.2(5) .
O102 K101 C109 121.1(5) .
O105 K101 C109 120.0(4) .
O104 K101 C109 42.7(5) .
N102 K101 C109 78.3(6) .
N101 K101 C109 101.6(5) .
C101 N101 C113 112.2(10) .
C101 N101 C112 108.9(11) .
C113 N101 C112 110.0(10) .
C101 N101 K101 107.5(7) .
C113 N101 K101 108.0(6) .
C112 N101 K101 110.2(7) .
C103 O101 C102 112.9(12) .
C103 O101 K101 112.9(9) .
C102 O101 K101 116.2(7) .
N101 C101 C102 116.0(13) .
C107 N102 C118 113.3(18) .
C107 N102 C106 106.5(17) .
C118 N102 C106 112.4(16) .
C107 N102 K101 106.3(12) .
C118 N102 K101 108.5(7) .
C106 N102 K101 109.6(11) .
C105 O102 C104 112.6(13) .
C105 O102 K101 116.6(12) .
C104 O102 K101 115.5(8) .
C101 C102 O101 108.4(10) .
C109 O103 C108 113.0(16) .
C109 O103 K101 117.9(13) .
C108 O103 K101 118.3(10) .
O101 C103 C104 112.1(14) .
C111 O104 C110 120.4(13) .
C111 O104 K101 117.5(9) .
C110 O104 K101 115.7(10) .
O102 C104 C103 109.4(13) .
C115 O105 C114 110.7(8) .
C115 O105 K101 114.7(6) .
C114 O105 K101 111.0(5) .
O102 C105 C106 105.2(14) .
C116 O106 C117 111.1(9) .
C116 O106 K101 112.7(6) .
C117 O106 K101 116.4(7) .
C105 C106 N102 113.1(14) .
N102 C107 C108 117(2) .
C107 C108 O103 105.3(15) .
O103 C109 C110 114(2) .
O103 C109 K101 43.4(9) .
C110 C109 K101 83.6(12) .
O104 C110 C109 114.3(16) .
O104 C111 C112 111.1(12) .
N101 C112 C111 114.0(9) .
N101 C113 C114 113.8(9) .
O105 C114 C113 108.9(9) .
O105 C115 C116 110.9(9) .
O106 C116 C115 110.4(9) .
O106 C117 C118 108.0(11) .
N102 C118 C117 114.7(14) .
O125 K121 O121 137.0(3) .
O125 K121 O124 121.8(3) .
O121 K121 O124 97.6(3) .
O125 K121 O122 92.9(3) .
O121 K121 O122 61.0(4) .
O124 K121 O122 139.3(3) .
O125 K121 O126 60.2(2) .
O121 K121 O126 98.3(3) .
O124 K121 O126 101.7(2) .
O122 K121 O126 114.7(3) .
O125 K121 O123 101.1(2) .
O121 K121 O123 114.3(3) .
O124 K121 O123 59.4(2) .
O122 K121 O123 96.2(3) .
O126 K121 O123 143.4(2) .
O125 K121 N121 120.1(3) .
O121 K121 N121 62.5(4) .
O124 K121 N121 61.2(3) .
O122 K121 N121 121.6(4) .
O126 K121 N121 61.1(3) .
O123 K121 N121 119.3(3) .
O125 K121 N122 60.4(3) .
O121 K121 N122 117.5(4) .
O124 K121 N122 118.2(3) .
O122 K121 N122 58.5(4) .
O126 K121 N122 119.5(3) .
O123 K121 N122 60.1(3) .
N121 K121 N122 179.3(3) .
C133 N121 C132 110.2(12) .
C133 N121 C121 112.7(12) .
C132 N121 C121 108.3(11) .
C133 N121 K121 108.2(7) .
C132 N121 K121 109.8(6) .
C121 N121 K121 107.6(9) .
C122 O121 C123 109.7(15) .
C122 O121 K121 118.4(11) .
C123 O121 K121 114.1(11) .
N121 C121 C122 114.0(12) .
C126 N122 C138 113.6(13) .
C126 N122 C127 106.6(12) .
C138 N122 C127 110.8(13) .
C126 N122 K121 111.1(10) .
C138 N122 K121 108.3(7) .
C127 N122 K121 106.2(7) .
C124 O122 C125 116.2(17) .
C124 O122 K121 112.1(13) .
C125 O122 K121 113.9(9) .
O121 C122 C121 113.1(16) .
C136 O123 C137 111.2(11) .
C136 O123 K121 115.7(7) .
C137 O123 K121 114.6(6) .
C124 C123 O121 108.9(18) .
C134 O124 C135 112.1(9) .
C134 O124 K121 118.5(7) .
C135 O124 K121 113.6(6) .
O122 C124 C123 119(2) .
C128 O125 C129 109.9(9) .
C128 O125 K121 119.9(7) .
C129 O125 K121 113.3(6) .
C126 C125 O122 111.7(16) .
C130 O126 C131 112.0(10) .
C130 O126 K121 113.9(6) .
C131 O126 K121 116.9(6) .
C125 C126 N122 109.4(16) .
N122 C127 C128 114.4(12) .
O125 C128 C127 107.1(10) .
O125 C129 C130 108.7(10) .
O126 C130 C129 110.3(10) .
O126 C131 C132 109.0(10) .
N121 C132 C131 113.2(10) .
C134 C133 N121 114.9(13) .
O124 C134 C133 109.1(10) .
O124 C135 C136 108.9(9) .
O123 C136 C135 108.6(10) .
C138 C137 O123 111.1(13) .
C137 C138 N122 115.8(12) .
O146 K141 O144 121.4(2) .
O146 K141 O142 93.8(2) .
O144 K141 O142 139.6(2) .
O146 K141 O145 60.5(3) .
O144 K141 O145 101.6(2) .
O142 K141 O145 113.6(2) .
O146 K141 O141 135.2(2) .
O144 K141 O141 98.9(2) .
O142 K141 O141 60.2(2) .
O145 K141 O141 95.0(2) .
O146 K141 O143 98.4(3) .
O144 K141 O143 58.9(2) .
O142 K141 O143 99.9(2) .
O145 K141 O143 140.5(2) .
O141 K141 O143 120.4(2) .
O146 K141 N141 120.8(3) .
O144 K141 N141 60.8(2) .
O142 K141 N141 119.8(2) .
O145 K141 N141 61.6(2) .
O141 K141 N141 60.8(2) .
O143 K141 N141 118.9(2) .
O146 K141 N142 60.0(3) .
O144 K141 N142 117.8(2) .
O142 K141 N142 60.9(2) .
O145 K141 N142 119.4(3) .
O141 K141 N142 119.7(2) .
O143 K141 N142 59.7(2) .
N141 K141 N142 178.6(3) .
C152 N141 C153 109.3(9) .
C152 N141 C141 110.3(8) .
C153 N141 C141 108.8(8) .
C152 N141 K141 109.7(5) .
C153 N141 K141 109.5(6) .
C141 N141 K141 109.3(6) .
C142 O141 C143 112.6(8) .
C142 O141 K141 117.6(6) .
C143 O141 K141 113.2(5) .
C142 C141 N141 112.8(8) .
C147 N142 C146 111.3(10) .
C147 N142 C158 111.6(11) .
C146 N142 C158 109.5(10) .
C147 N142 K141 109.0(6) .
C146 N142 K141 107.8(6) .
C158 N142 K141 107.6(7) .
C144 O142 C145 111.3(8) .
C144 O142 K141 115.5(6) .
C145 O142 K141 116.4(6) .
O141 C142 C141 110.2(8) .
C149 O143 C148 111.7(9) .
C149 O143 K141 112.7(6) .
C148 O143 K141 116.3(7) .
O141 C143 C144 110.2(8) .
C151 O144 C150 111.5(8) .
C151 O144 K141 119.3(6) .
C150 O144 K141 118.9(5) .
O142 C144 C143 111.2(9) .
C155 O145 C154 112.9(10) .
C155 O145 K141 114.2(8) .
C154 O145 K141 114.3(6) .
O142 C145 C146 110.2(9) .
C156 O146 C157 110.7(10) .
C156 O146 K141 114.0(7) .
C157 O146 K141 121.1(8) .
N142 C146 C145 116.0(9) .
N142 C147 C148 115.4(11) .
O143 C148 C147 107.6(10) .
O143 C149 C150 110.4(9) .
O144 C150 C149 110.2(9) .
O144 C151 C152 110.3(8) .
N141 C152 C151 113.2(9) .
C154 C153 N141 113.5(9) .
O145 C154 C153 111.7(10) .
O145 C155 C156 110.2(11) .
O146 C156 C155 112.1(11) .
O146 C157 C158 109.0(11) .
C157 C158 N142 114.2(11) .
O166 K161 O164 121.15(19) .
O166 K161 O161 140.41(18) .
O164 K161 O161 93.4(2) .
O166 K161 O163 101.5(2) .
O164 K161 O163 60.8(2) .
O161 K161 O163 112.8(2) .
O166 K161 O165 59.8(2) .
O164 K161 O165 99.99(19) .
O161 K161 O165 98.30(19) .
O163 K161 O165 143.38(19) .
O166 K161 O162 99.64(19) .
O164 K161 O162 134.5(2) .
O161 K161 O162 59.97(19) .
O163 K161 O162 94.25(19) .
O165 K161 O162 118.65(18) .
O166 K161 N162 62.2(2) .
O164 K161 N162 119.9(2) .
O161 K161 N162 119.1(2) .
O163 K161 N162 60.3(2) .
O165 K161 N162 120.7(2) .
O162 K161 N162 60.5(2) .
O166 K161 N161 118.9(2) .
O164 K161 N161 60.85(19) .
O161 K161 N161 59.3(2) .
O163 K161 N161 120.1(2) .
O165 K161 N161 60.1(2) .
O162 K161 N161 117.8(2) .
N162 K161 N161 178.3(2) .
C161 N161 C173 110.8(8) .
C161 N161 C172 109.6(8) .
C173 N161 C172 110.7(8) .
C161 N161 K161 110.1(6) .
C173 N161 K161 109.1(6) .
C172 N161 K161 106.5(6) .
C162 O161 C163 112.9(7) .
C162 O161 K161 118.6(5) .
C163 O161 K161 116.4(5) .
N161 C161 C162 113.2(8) .
C166 N162 C167 109.8(8) .
C166 N162 C178 109.1(8) .
C167 N162 C178 112.0(8) .
C166 N162 K161 108.6(6) .
C167 N162 K161 110.7(6) .
C178 N162 K161 106.6(6) .
C164 O162 C165 111.4(8) .
C164 O162 K161 108.6(5) .
C165 O162 K161 116.1(5) .
O161 C162 C161 110.3(8) .
C168 O163 C169 114.3(8) .
C168 O163 K161 117.0(6) .
C169 O163 K161 114.4(6) .
O161 C163 C164 109.9(8) .
C171 O164 C170 110.8(8) .
C171 O164 K161 120.6(5) .
C170 O164 K161 112.7(5) .
O162 C164 C163 111.4(8) .
C175 O165 C174 111.9(8) .
C175 O165 K161 115.1(5) .
C174 O165 K161 118.0(5) .
O162 C165 C166 109.2(8) .
C177 O166 C176 112.8(8) .
C177 O166 K161 117.7(6) .
C176 O166 K161 115.9(6) .
N162 C166 C165 113.3(9) .
N162 C167 C168 112.9(9) .
O163 C168 C167 111.3(9) .
O163 C169 C170 110.9(8) .
O164 C170 C169 109.9(9) .
O164 C171 C172 111.7(9) .
C171 C172 N161 114.5(8) .
N161 C173 C174 115.7(8) .
O165 C174 C173 110.7(8) .
O165 C175 C176 109.7(8) .
O166 C176 C175 113.1(8) .
O166 C177 C178 111.5(9) .
N162 C178 C177 116.4(9) .
O185 K181 O182 132.0(2) .
O185 K181 O183 122.2(2) .
O182 K181 O183 99.4(2) .
O185 K181 O181 105.9(2) .
O182 K181 O181 59.39(19) .
O183 K181 O181 124.6(2) .
O185 K181 O184 88.0(2) .
O182 K181 O184 137.2(2) .
O183 K181 O184 59.1(2) .
O181 K181 O184 100.4(2) .
O185 K181 O186 56.7(3) .
O182 K181 O186 100.1(3) .
O183 K181 O186 95.5(3) .
O181 K181 O186 135.8(3) .
O184 K181 O186 117.3(3) .
O185 K181 N182 116.5(2) .
O182 K181 N182 61.0(2) .
O183 K181 N182 61.9(2) .
O181 K181 N182 120.2(2) .
O184 K181 N182 120.2(2) .
O186 K181 N182 59.9(2) .
O185 K181 N181 60.9(3) .
O182 K181 N181 119.9(2) .
O183 K181 N181 119.7(2) .
O181 K181 N181 61.0(2) .
O184 K181 N181 61.1(2) .
O186 K181 N181 117.5(3) .
N182 K181 N181 177.4(3) .
O185 K181 C196 41.0(4) .
O182 K181 C196 114.6(3) .
O183 K181 C196 100.3(5) .
O181 K181 C196 135.0(5) .
O184 K181 C196 106.0(3) .
O186 K181 C196 16.6(3) .
N182 K181 C196 75.7(4) .
N181 K181 C196 101.8(4) .
C181 N181 C192 109.9(10) .
C181 N181 C193 113.2(10) .
C192 N181 C193 110.4(9) .
C181 N181 K181 107.7(6) .
C192 N181 K181 108.6(6) .
C193 N181 K181 106.8(7) .
C182 O181 C183 113.0(8) .
C182 O181 K181 112.7(6) .
C183 O181 K181 115.2(5) .
N181 C181 C182 113.4(10) .
C198 N182 C186 109.2(9) .
C198 N182 C187 109.5(8) .
C186 N182 C187 112.1(8) .
C198 N182 K181 111.3(6) .
C186 N182 K181 108.0(5) .
C187 N182 K181 106.7(6) .
C184 O182 C185 115.0(8) .
C184 O182 K181 117.1(6) .
C185 O182 K181 118.5(6) .
O181 C182 C181 108.1(10) .
C189 O183 C188 110.9(8) .
C189 O183 K181 115.3(5) .
C188 O183 K181 116.8(6) .
O181 C183 C184 108.7(8) .
C190 O184 C191 111.6(9) .
C190 O184 K181 116.4(6) .
C191 O184 K181 113.0(7) .
O182 C184 C183 112.4(9) .
C194 O185 C195 115.7(9) .
C194 O185 K181 119.8(7) .
C195 O185 K181 116.4(7) .
O182 C185 C186 109.8(9) .
C196 O186 C197 127.8(13) .
C196 O186 K181 115.1(12) .
C197 O186 K181 116.9(7) .
N182 C186 C185 114.0(9) .
N182 C187 C188 114.3(8) .
O183 C188 C187 109.1(8) .
O183 C189 C190 108.7(8) .
O184 C190 C189 108.4(10) .
O184 C191 C192 107.9(10) .
N181 C192 C191 115.3(10) .
C194 C193 N181 113.6(10) .
O185 C194 C193 112.2(9) .
C196 C195 O185 109.8(10) .
O186 C196 C195 131.9(17) .
O186 C196 K181 48.2(10) .
C195 C196 K181 83.9(9) .
O186 C197 C198 112.5(11) .
N182 C198 C197 115.4(9) .
C202 C201 N201 116.0(13) .
N202 C202 C201 122.4(13) .
C212 C211 N212 118(2) .
C211 C212 N211 102(2) .
C222 C221 N221 101.6(19) .
C221 C222 N222 120(2) .
N231 C231 C231 98.6(19) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 As8 2.5826(10) .
Pd1 As4 2.5857(11) .
Pd1 As3 2.6043(11) .
Pd1 As11 2.6176(12) .
Pd1 As9 2.6514(11) .
Pd1 Pd5 2.8213(10) .
Pd1 Pd4 2.8242(10) .
Pd1 Pd2 2.8768(9) .
Pd2 As9 2.5493(10) .
Pd2 As12 2.5856(11) .
Pd2 As5 2.6042(10) .
Pd2 As10 2.6100(10) .
Pd2 As4 2.6262(11) .
Pd2 Pd6 2.7999(9) .
Pd2 Pd3 2.8516(10) .
Pd3 As6 2.4515(11) .
Pd3 As16 2.4702(12) .
Pd3 As12 2.4868(11) .
Pd3 As13 2.5135(11) .
Pd3 As10 2.5221(12) .
Pd3 Pd7 2.8292(10) .
Pd4 As7 2.4469(11) .
Pd4 As16 2.4728(11) .
Pd4 As11 2.4943(11) .
Pd4 As14 2.5074(11) .
Pd4 As8 2.5303(12) .
Pd4 Pd7 2.8434(9) .
Pd5 As2 2.4433(11) .
Pd5 As14 2.4985(12) .
Pd5 As15 2.5013(12) .
Pd5 As11 2.5082(11) .
Pd5 As3 2.5416(13) .
Pd5 Pd7 2.8876(10) .
Pd6 As1 2.4352(11) .
Pd6 As15 2.4910(12) .
Pd6 As13 2.4994(11) .
Pd6 As12 2.5062(11) .
Pd6 As5 2.5500(12) .
Pd6 Pd7 2.8394(9) .
Pd7 As14 2.5107(11) .
Pd7 As13 2.5485(11) .
Pd7 As15 2.5984(11) .
Pd7 As16 2.6343(10) .
As1 As2 2.4407(14) .
As1 As5 2.4748(14) .
As1 As15 2.8145(14) .
As2 As3 2.4883(15) .
As2 As15 2.8326(15) .
As3 As4 2.4185(14) .
As4 As5 2.4235(13) .
As6 As7 2.4392(13) .
As6 As10 2.4815(14) .
As6 As16 2.7940(14) .
As7 As8 2.4948(13) .
As7 As16 2.7521(13) .
As8 As9 2.4114(13) .
As9 As10 2.4099(13) .
As11 As14 2.4210(15) .
As12 As13 2.4298(15) .
Pd21 As29 2.5755(11) .
Pd21 As31 2.5819(12) .
Pd21 As24 2.5847(11) .
Pd21 As28 2.5959(10) .
Pd21 As23 2.6075(10) .
Pd21 Pd25 2.8183(10) .
Pd21 Pd24 2.8274(10) .
Pd21 Pd22 2.8740(9) .
Pd22 As30 2.5909(10) .
Pd22 As24 2.5915(11) .
Pd22 As25 2.5919(10) .
Pd22 As32 2.6128(12) .
Pd22 As29 2.6224(11) .
Pd22 Pd23 2.8112(10) .
Pd22 Pd26 2.8289(10) .
Pd23 As26 2.4405(11) .
Pd23 As36 2.4767(12) .
Pd23 As33 2.4954(12) .
Pd23 As32 2.4964(11) .
Pd23 As30 2.5427(13) .
Pd23 Pd27 2.9074(10) .
Pd24 As27 2.4485(11) .
Pd24 As36 2.4883(12) .
Pd24 As31 2.4965(11) .
Pd24 As34 2.5057(13) .
Pd24 As28 2.5180(13) .
Pd24 Pd27 2.8149(10) .
Pd25 As22 2.4552(11) .
Pd25 As35 2.4716(12) .
Pd25 As31 2.5045(11) .
Pd25 As34 2.5140(12) .
Pd25 As23 2.5306(13) .
Pd25 Pd27 2.8535(10) .
Pd26 As21 2.4458(10) .
Pd26 As35 2.4818(11) .
Pd26 As32 2.4879(11) .
Pd26 As33 2.5095(11) .
Pd26 As25 2.5303(12) .
Pd26 Pd27 2.8402(9) .
Pd27 As33 2.5046(11) .
Pd27 As34 2.5535(12) .
Pd27 As36 2.6182(11) .
Pd27 As35 2.6242(11) .
As21 As22 2.4425(13) .
As21 As25 2.4907(13) .
As21 As35 2.7589(13) .
As22 As23 2.4658(13) .
As22 As35 2.8168(14) .
As23 As24 2.4132(13) .
As24 As25 2.4248(13) .
As26 As27 2.4565(13) .
As26 As30 2.4788(14) .
As26 As36 2.8204(15) .
As27 As28 2.4627(14) .
As27 As36 2.7921(15) .
As28 As29 2.4218(13) .
As29 As30 2.4235(14) .
As31 As34 2.4262(16) .
As32 As33 2.4276(14) .
K41 O50 2.775(6) .
K41 O48 2.819(7) .
K41 O44 2.834(7) .
K41 O56 2.845(7) .
K41 O54 2.852(7) .
K41 O42 2.935(8) .
K41 N42 2.964(10) .
K41 N41 2.986(9) .
N41 C53 1.426(13) .
N41 C41 1.478(14) .
N41 C52 1.518(14) .
C41 C42 1.467(15) .
N42 C47 1.397(15) .
N42 C46 1.458(15) .
N42 C58 1.488(17) .
O42 C42 1.366(13) .
O42 C43 1.418(13) .
C43 C44 1.445(17) .
O44 C45 1.374(14) .
O44 C44 1.446(13) .
C45 C46 1.499(17) .
C47 C48 1.461(19) .
O48 C49 1.299(14) .
O48 C48 1.500(15) .
C49 C50 1.527(19) .
O50 C51 1.359(16) .
O50 C50 1.452(14) .
C51 C52 1.502(19) .
C53 C54 1.535(16) .
O54 C55 1.377(13) .
O54 C54 1.405(15) .
C55 C56 1.454(17) .
O56 C57 1.338(15) .
O56 C56 1.428(12) .
C57 C58 1.482(19) .
K61 O70 2.751(11) .
K61 O74 2.772(7) .
K61 O64 2.785(7) .
K61 O68 2.800(9) .
K61 O76 2.811(7) .
K61 O62 2.824(7) .
K61 N62 2.902(9) .
K61 N61 2.968(9) .
K61 C70 3.48(3) .
K61 C71 3.54(2) .
N61 C72 1.413(18) .
N61 C61 1.440(14) .
N61 C73 1.463(16) .
C61 C62 1.50(2) .
N62 C66 1.448(15) .
N62 C67 1.459(16) .
N62 C78 1.508(13) .
O62 C62 1.436(13) .
O62 C63 1.468(13) .
C63 C64 1.475(15) .
O64 C64 1.415(12) .
O64 C65 1.424(12) .
C65 C66 1.475(15) .
C67 C68 1.558(19) .
O68 C68 1.369(15) .
O68 C69 1.41(3) .
C69 C70 1.20(4) .
O70 C71 1.24(2) .
O70 C70 1.38(3) .
C71 C72 1.41(2) .
C73 C74 1.488(16) .
O74 C75 1.420(14) .
O74 C74 1.460(13) .
C75 C76 1.51(2) .
O76 C76 1.400(13) .
O76 C77 1.409(14) .
C77 C78 1.513(16) .
K81 O83 2.734(6) .
K81 O85 2.783(6) .
K81 O81 2.790(8) .
K81 O86 2.795(7) .
K81 O84 2.823(7) .
K81 O82 2.835(7) .
K81 N82 2.949(8) .
K81 N81 2.957(8) .
K81 C83 3.530(11) .
N81 C92 1.456(12) .
N81 C81 1.473(13) .
N81 C93 1.485(13) .
O81 C82 1.401(11) .
O81 C83 1.426(12) .
C81 C82 1.528(13) .
N82 C98 1.462(12) .
N82 C87 1.471(13) .
N82 C86 1.478(11) .
O82 C85 1.410(10) .
O82 C84 1.454(13) .
O83 C89 1.415(12) .
O83 C88 1.426(12) .
C83 C84 1.484(16) .
O84 C90 1.394(12) .
O84 C91 1.400(12) .
O85 C94 1.413(10) .
O85 C95 1.414(11) .
C85 C86 1.519(14) .
O86 C97 1.414(10) .
O86 C96 1.424(10) .
C87 C88 1.502(14) .
C89 C90 1.476(15) .
C91 C92 1.509(14) .
C93 C94 1.504(15) .
C95 C96 1.486(12) .
C97 C98 1.497(13) .
K101 O103 2.724(9) .
K101 O101 2.803(8) .
K101 O106 2.820(7) .
K101 O102 2.820(9) .
K101 O105 2.829(6) .
K101 O104 2.829(9) .
K101 N102 2.961(10) .
K101 N101 3.031(9) .
K101 C109 3.506(19) .
N101 C101 1.394(17) .
N101 C113 1.467(13) .
N101 C112 1.473(14) .
O101 C103 1.344(15) .
O101 C102 1.476(15) .
C101 C102 1.462(19) .
N102 C107 1.36(2) .
N102 C118 1.443(17) .
N102 C106 1.51(3) .
O102 C105 1.391(19) .
O102 C104 1.42(2) .
O103 C109 1.27(2) .
O103 C108 1.56(2) .
C103 C104 1.47(2) .
O104 C111 1.378(18) .
O104 C110 1.38(2) .
O105 C115 1.394(11) .
O105 C114 1.428(11) .
C105 C106 1.47(2) .
O106 C116 1.419(12) .
O106 C117 1.431(13) .
C107 C108 1.47(4) .
C109 C110 1.46(3) .
C111 C112 1.480(16) .
C113 C114 1.497(14) .
C115 C116 1.472(14) .
C117 C118 1.481(17) .
K121 O125 2.789(7) .
K121 O121 2.793(9) .
K121 O124 2.814(7) .
K121 O122 2.825(10) .
K121 O126 2.837(7) .
K121 O123 2.852(7) .
K121 N121 2.936(9) .
K121 N122 3.027(9) .
N121 C133 1.480(17) .
N121 C132 1.500(14) .
N121 C121 1.50(2) .
O121 C122 1.276(19) .
O121 C123 1.47(2) .
C121 C122 1.58(2) .
N122 C126 1.403(19) .
N122 C138 1.439(15) .
N122 C127 1.453(16) .
O122 C124 1.34(2) .
O122 C125 1.50(2) .
O123 C136 1.390(13) .
O123 C137 1.435(13) .
C123 C124 1.40(3) .
O124 C134 1.433(13) .
O124 C135 1.452(12) .
O125 C128 1.425(13) .
O125 C129 1.428(12) .
C125 C126 1.39(2) .
O126 C130 1.360(12) .
O126 C131 1.410(12) .
C127 C128 1.517(16) .
C129 C130 1.485(17) .
C131 C132 1.507(16) .
C133 C134 1.479(16) .
C135 C136 1.477(15) .
C137 C138 1.429(19) .
K141 O146 2.793(8) .
K141 O144 2.806(6) .
K141 O142 2.829(7) .
K141 O145 2.831(7) .
K141 O141 2.854(7) .
K141 O143 2.915(7) .
K141 N141 2.962(8) .
K141 N142 3.009(9) .
N141 C152 1.461(12) .
N141 C153 1.478(12) .
N141 C141 1.510(12) .
O141 C142 1.421(11) .
O141 C143 1.432(11) .
C141 C142 1.489(14) .
N142 C147 1.443(14) .
N142 C146 1.452(14) .
N142 C158 1.499(15) .
O142 C144 1.410(11) .
O142 C145 1.414(11) .
O143 C149 1.423(12) .
O143 C148 1.427(12) .
C143 C144 1.479(14) .
O144 C151 1.390(11) .
O144 C150 1.421(11) .
O145 C155 1.379(13) .
O145 C154 1.437(12) .
C145 C146 1.488(14) .
O146 C156 1.388(16) .
O146 C157 1.404(14) .
C147 C148 1.500(16) .
C149 C150 1.475(14) .
C151 C152 1.539(14) .
C153 C154 1.474(15) .
C155 C156 1.491(17) .
C157 C158 1.476(18) .
K161 O166 2.792(6) .
K161 O164 2.808(6) .
K161 O161 2.816(6) .
K161 O163 2.823(6) .
K161 O165 2.853(6) .
K161 O162 2.903(6) .
K161 N162 2.984(8) .
K161 N161 3.020(8) .
N161 C161 1.446(12) .
N161 C173 1.447(11) .
N161 C172 1.505(11) .
O161 C162 1.416(11) .
O161 C163 1.420(10) .
C161 C162 1.477(12) .
N162 C166 1.452(11) .
N162 C167 1.455(11) .
N162 C178 1.457(12) .
O162 C164 1.389(12) .
O162 C165 1.411(12) .
O163 C168 1.406(12) .
O163 C169 1.426(11) .
C163 C164 1.471(14) .
O164 C171 1.387(12) .
O164 C170 1.430(10) .
O165 C175 1.419(11) .
O165 C174 1.423(11) .
C165 C166 1.533(15) .
O166 C177 1.393(12) .
O166 C176 1.420(10) .
C167 C168 1.500(14) .
C169 C170 1.465(15) .
C171 C172 1.495(13) .
C173 C174 1.484(14) .
C175 C176 1.454(14) .
C177 C178 1.516(13) .
K181 O185 2.788(8) .
K181 O182 2.790(7) .
K181 O183 2.836(7) .
K181 O181 2.845(7) .
K181 O184 2.846(7) .
K181 O186 2.900(9) .
K181 N182 2.980(7) .
K181 N181 2.993(9) .
K181 C196 3.521(19) .
N181 C181 1.467(14) .
N181 C192 1.472(14) .
N181 C193 1.481(14) .
O181 C182 1.432(11) .
O181 C183 1.445(11) .
C181 C182 1.475(15) .
N182 C198 1.462(12) .
N182 C186 1.462(13) .
N182 C187 1.496(12) .
O182 C184 1.398(11) .
O182 C185 1.412(10) .
O183 C189 1.402(11) .
O183 C188 1.411(11) .
C183 C184 1.457(13) .
O184 C190 1.412(12) .
O184 C191 1.436(13) .
O185 C194 1.404(13) .
O185 C195 1.424(12) .
C185 C186 1.504(14) .
O186 C196 1.114(17) .
O186 C197 1.387(14) .
C187 C188 1.521(14) .
C189 C190 1.521(15) .
C191 C192 1.489(15) .
C193 C194 1.481(16) .
C195 C196 1.406(19) .
C197 C198 1.484(14) .
N201 C201 1.432(14) .
C201 C202 1.353(15) .
N202 C202 1.346(14) .
N211 C212 1.63(3) .
C211 C212 1.47(3) .
C211 N212 1.50(3) .
N221 C221 1.60(2) .
C221 C222 1.36(2) .
C222 N222 1.434(19) .
C231 N231 1.61(2) .
C231 C231 1.63(3) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N211 H21A N212 0.88 2.55 3.28(3) 140.3 2_667
N222 H22H O144 0.88 2.56 3.320(15) 145.4 1_655
