#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100591.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_7100591
loop_
_publ_author_name
'Alexander Rothenberger'
'R. Ahrichs'
'Christopher E. Anson'
'C. Schrodt'
'Maryam Shafaei-Fallah'
'Weifeng Shi'
_publ_section_title
;
Reactions of P/S-containing proligands with coinage
metal salts: a new route to polynuclear complexes with unusual
structural types
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b512473e
_journal_year                    2005
_chemical_formula_sum            'C360 H388 Ag28 O39 P24 S26'
_chemical_formula_weight         9935.90
_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                118.290(2)
_cell_angle_beta                 96.031(2)
_cell_angle_gamma                113.295(2)
_cell_formula_units_Z            1
_cell_length_a                   22.8410(6)
_cell_length_b                   23.4102(7)
_cell_length_c                   23.8337(6)
_cell_measurement_temperature    100(2)
_cell_volume                     9609.6(5)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.717
_cod_database_code               7100591
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
Ag1 Ag 0.43740(5) 0.50135(6) 0.46073(4) 0.0726(2) Uani 0.60 1 d PU . 1
Ag1A Ag 0.42516(12) 0.41365(12) 0.46242(11) 0.0587(5) Uani 0.20 1 d P . 2
Ag1B Ag 0.48925(16) 0.57229(17) 0.50705(16) 0.0726(7) Uani 0.20 1 d PU . 3
Ag2 Ag 0.58105(3) 0.58259(3) 0.40758(3) 0.06808(13) Uani 1 1 d . . .
Ag3 Ag 0.57598(3) 0.39524(3) 0.36543(3) 0.07196(14) Uani 1 1 d . . .
Ag4 Ag 0.41247(2) 0.40200(3) 0.31701(2) 0.05804(11) Uani 1 1 d . . .
Ag5 Ag 0.53653(2) 0.43631(3) 0.26878(2) 0.05738(11) Uani 1 1 d . . .
Ag6 Ag 0.73622(3) 0.70280(3) 0.42633(3) 0.06702(13) Uani 1 1 d . . .
Ag7A Ag 0.66586(7) 0.58462(8) 0.50240(7) 0.0623(3) Uani 0.50 1 d PU . 1
Ag7B Ag 0.70262(11) 0.61832(11) 0.52972(9) 0.0877(4) Uani 0.50 1 d PU . 2
Ag8A Ag 0.44867(7) 0.31199(8) 0.37209(7) 0.0608(3) Uani 0.50 1 d PU . 1
Ag8B Ag 0.43566(9) 0.27713(11) 0.36917(8) 0.0795(4) Uani 0.50 1 d PU . 2
Ag9 Ag 0.55707(3) 0.23113(3) 0.27476(3) 0.06593(13) Uani 1 1 d . . .
Ag10 Ag 0.38533(3) 0.55511(3) 0.38952(3) 0.07392(15) Uani 1 1 d . . .
Ag11 Ag 0.28459(3) 0.22727(3) 0.27006(3) 0.07315(15) Uani 1 1 d . . .
Ag12 Ag 0.29314(2) 0.39648(3) 0.19908(2) 0.05952(12) Uani 1 1 d . . .
Ag13 Ag 0.52413(3) 0.70797(3) 0.44573(3) 0.07545(15) Uani 1 1 d . . .
Ag14 Ag 0.73207(2) 0.48034(3) 0.48273(3) 0.06468(13) Uani 1 1 d . . .
S1 S 0.52208(8) 0.47296(9) 0.41560(8) 0.0600(3) Uani 1 1 d . . .
S2 S 0.65045(8) 0.55190(9) 0.31726(9) 0.0638(4) Uani 1 1 d . . .
S3 S 0.77118(11) 0.63006(15) 0.46519(10) 0.0846(6) Uani 1 1 d . . .
S4 S 0.52770(8) 0.31190(9) 0.22927(10) 0.0656(4) Uani 1 1 d . . .
S5 S 0.43055(8) 0.18956(10) 0.26123(8) 0.0654(4) Uani 1 1 d . . .
S6 S 0.31483(8) 0.46920(9) 0.42617(7) 0.0582(3) Uani 1 1 d . . .
S7 S 0.28042(8) 0.33482(9) 0.26466(7) 0.0558(3) Uani 1 1 d . . .
S8 S 0.42940(8) 0.43005(8) 0.22096(7) 0.0548(3) Uani 1 1 d . . .
S9 S 0.36625(9) 0.54422(9) 0.28146(8) 0.0611(3) Uani 1 1 d . . .
S10 S 0.64748(8) 0.72746(9) 0.47459(8) 0.0597(3) Uani 1 1 d . . .
S11 S 0.66290(9) 0.70297(10) 0.60244(9) 0.0648(4) Uani 1 1 d . . .
S12 S 0.63540(8) 0.33898(9) 0.40190(8) 0.0605(3) Uani 1 1 d . . .
S13 S 0.52293(9) 0.33761(11) 0.48366(9) 0.0707(4) Uani 1 1 d . . .
P1 P 0.71820(9) 0.53793(11) 0.36701(11) 0.0690(4) Uani 1 1 d . . .
P2 P 0.42829(8) 0.23805(9) 0.20966(8) 0.0560(3) Uani 1 1 d . . .
P3 P 0.23611(8) 0.37431(9) 0.33457(8) 0.0539(3) Uani 1 1 d . . .
P4 P 0.45192(8) 0.54002(9) 0.26761(8) 0.0558(3) Uani 1 1 d . . .
P5 P 0.68461(8) 0.78331(9) 0.58008(8) 0.0556(3) Uani 1 1 d . . .
P6 P 0.59946(8) 0.31151(9) 0.46632(9) 0.0589(3) Uani 1 1 d . . .
P7 P 0.81317(9) 0.77869(10) 0.39555(8) 0.0661(4) Uani 1 1 d . . .
P8 P 0.60267(9) 0.15628(10) 0.20825(9) 0.0640(4) Uani 1 1 d . . .
P9 P 0.19790(8) 0.10100(10) 0.17735(9) 0.0618(4) Uani 1 1 d . . .
P10 P 0.22243(9) 0.34317(10) 0.08517(8) 0.0643(4) Uani 1 1 d . . .
P11 P 0.51896(12) 0.79456(12) 0.42072(11) 0.0779(5) Uani 1 1 d . . .
P12 P 0.84232(8) 0.49010(10) 0.49065(9) 0.0614(4) Uani 1 1 d . . .
O1 O 0.6861(3) 0.4662(4) 0.3634(4) 0.105(2) Uani 1 1 d . . .
O3 O 0.3839(2) 0.2728(2) 0.2242(2) 0.0644(10) Uani 1 1 d . . .
O4 O 0.3042(4) -0.0006(3) -0.0901(2) 0.0931(17) Uani 1 1 d . . .
O5 O 0.1888(2) 0.3158(2) 0.3427(2) 0.0597(9) Uani 1 1 d . . .
O6 O 0.0946(4) 0.4705(5) 0.2034(4) 0.122(2) Uani 1 1 d . . .
O7 O 0.5144(2) 0.5962(2) 0.3322(2) 0.0631(10) Uani 1 1 d . . .
O8 O 0.5019(4) 0.5860(6) 0.0474(5) 0.164(4) Uani 1 1 d . . .
O9 O 0.6573(2) 0.8336(2) 0.6143(2) 0.0599(9) Uani 1 1 d . . .
O10 O 0.9854(3) 0.9558(5) 0.6469(3) 0.112(2) Uani 1 1 d . . .
O11 O 0.6550(2) 0.3492(3) 0.5320(2) 0.0647(10) Uani 1 1 d . . .
O12 O 0.4810(6) -0.0208(4) 0.2898(5) 0.146(3) Uani 1 1 d . . .
O14 O 0.8688(5) 0.1629(5) 0.0871(5) 0.135(3) Uiso 1 1 d . . .
O15 O 0.5789(7) 0.8185(8) 0.1150(7) 0.192(5) Uiso 1 1 d . . .
O16 O 0.6266(4) 0.3529(5) 0.0648(4) 0.123(2) Uiso 1 1 d . . .
O17 O 0.8041(8) 0.1723(9) 0.5231(8) 0.198(5) Uiso 1 1 d . . .
C1A C 0.7744(4) 0.5386(5) 0.3154(4) 0.0634(19) Uiso 0.50 1 d PG . 1
C2A C 0.8447(4) 0.5837(5) 0.3503(3) 0.058(3) Uiso 0.50 1 d PG . 1
H2A H 0.8627 0.6159 0.3988 0.070 Uiso 0.50 1 calc PR . 1
C3A C 0.8888(3) 0.5816(5) 0.3143(4) 0.068(3) Uiso 0.50 1 d PG . 1
H3A H 0.9369 0.6124 0.3382 0.082 Uiso 0.50 1 calc PR . 1
C4A C 0.8626(5) 0.5345(6) 0.2434(4) 0.085(4) Uiso 0.50 1 d PG . 1
C5A C 0.7923(5) 0.4894(6) 0.2084(3) 0.084(4) Uiso 0.50 1 d PG . 1
H5A H 0.7743 0.4571 0.1599 0.101 Uiso 0.50 1 calc PR . 1
C6A C 0.7482(4) 0.4914(5) 0.2444(4) 0.073(3) Uiso 0.50 1 d PG . 1
H6A H 0.7001 0.4606 0.2205 0.087 Uiso 0.50 1 calc PR . 1
O2A O 0.9038(8) 0.5297(8) 0.2049(7) 0.106(4) Uiso 0.50 1 d P . 1
C7A C 0.982(2) 0.588(2) 0.240(2) 0.203(16) Uiso 0.50 1 d P . 1
H7A1 H 1.0043 0.5773 0.2063 0.305 Uiso 0.50 1 calc PR . 1
H7A2 H 1.0023 0.5854 0.2765 0.305 Uiso 0.50 1 calc PR . 1
H7A3 H 0.9897 0.6392 0.2599 0.305 Uiso 0.50 1 calc PR . 1
C1B C 0.7847(5) 0.5389(6) 0.3317(5) 0.0634(19) Uiso 0.50 1 d PG . 2
C2B C 0.8543(5) 0.5835(6) 0.3704(4) 0.071(3) Uiso 0.50 1 d PG . 2
H2B H 0.8699 0.6212 0.4177 0.086 Uiso 0.50 1 calc PR . 2
C3B C 0.9010(4) 0.5729(6) 0.3398(6) 0.092(5) Uiso 0.50 1 d PG . 2
H3B H 0.9485 0.6034 0.3663 0.110 Uiso 0.50 1 calc PR . 2
C4B C 0.8781(6) 0.5177(8) 0.2705(6) 0.107(6) Uiso 0.50 1 d PG . 2
C5B C 0.8086(6) 0.4731(7) 0.2318(4) 0.116(6) Uiso 0.50 1 d PG . 2
H5B H 0.7929 0.4354 0.1845 0.139 Uiso 0.50 1 calc PR . 2
C6B C 0.7619(5) 0.4837(6) 0.2624(5) 0.084(4) Uiso 0.50 1 d PG . 2
H6B H 0.7143 0.4532 0.2360 0.101 Uiso 0.50 1 calc PR . 2
O2B O 0.9325(11) 0.5122(12) 0.2519(11) 0.149(6) Uiso 0.50 1 d P . 2
C7B C 0.910(3) 0.449(3) 0.182(3) 0.26(2) Uiso 0.50 1 d P . 2
H7B1 H 0.9498 0.4468 0.1718 0.385 Uiso 0.50 1 calc PR . 2
H7B2 H 0.8866 0.4556 0.1507 0.385 Uiso 0.50 1 calc PR . 2
H7B3 H 0.8786 0.4022 0.1768 0.385 Uiso 0.50 1 calc PR . 2
C8 C 0.3960(3) 0.1657(4) 0.1203(3) 0.0598(13) Uani 1 1 d . . .
C9 C 0.3693(4) 0.0889(4) 0.0932(3) 0.0704(17) Uani 1 1 d . . .
H9A H 0.3708 0.0732 0.1233 0.084 Uiso 1 1 calc R . .
C10 C 0.3409(5) 0.0357(4) 0.0235(4) 0.083(2) Uani 1 1 d . . .
H10A H 0.3239 -0.0159 0.0061 0.100 Uiso 1 1 calc R . .
C11 C 0.3370(4) 0.0571(4) -0.0211(3) 0.0750(18) Uani 1 1 d . . .
C12 C 0.3636(4) 0.1321(4) 0.0030(4) 0.0774(19) Uani 1 1 d . . .
H12A H 0.3626 0.1471 -0.0276 0.093 Uiso 1 1 calc R . .
C13 C 0.3917(4) 0.1845(4) 0.0727(4) 0.0706(16) Uani 1 1 d . . .
H13A H 0.4092 0.2360 0.0894 0.085 Uiso 1 1 calc R . .
C14 C 0.2803(6) 0.0166(6) -0.1345(4) 0.109(3) Uani 1 1 d . . .
H14A H 0.2587 -0.0279 -0.1817 0.164 Uiso 1 1 calc R . .
H14B H 0.3189 0.0581 -0.1311 0.164 Uiso 1 1 calc R . .
H14C H 0.2468 0.0314 -0.1212 0.164 Uiso 1 1 calc R . .
C15 C 0.1928(3) 0.4091(4) 0.3023(3) 0.0629(14) Uani 1 1 d . . .
C16 C 0.2126(4) 0.4833(4) 0.3309(4) 0.0702(16) Uani 1 1 d . . .
H16A H 0.2497 0.5206 0.3733 0.084 Uiso 1 1 calc R . .
C17 C 0.1805(4) 0.5062(5) 0.3001(4) 0.081(2) Uani 1 1 d . . .
H17A H 0.1951 0.5580 0.3215 0.098 Uiso 1 1 calc R . .
C18 C 0.1271(5) 0.4524(6) 0.2382(5) 0.092(2) Uani 1 1 d . . .
C19 C 0.1056(5) 0.3775(6) 0.2087(5) 0.096(3) Uani 1 1 d . . .
H19A H 0.0682 0.3401 0.1665 0.116 Uiso 1 1 calc R . .
C20 C 0.1389(4) 0.3565(5) 0.2410(4) 0.0798(19) Uani 1 1 d . . .
H20A H 0.1240 0.3047 0.2201 0.096 Uiso 1 1 calc R . .
C21 C 0.1209(9) 0.5453(9) 0.2255(7) 0.158(6) Uani 1 1 d . . .
H21A H 0.0915 0.5484 0.1953 0.238 Uiso 1 1 calc R . .
H21B H 0.1671 0.5657 0.2246 0.238 Uiso 1 1 calc R . .
H21C H 0.1225 0.5746 0.2723 0.238 Uiso 1 1 calc R . .
C22 C 0.4676(4) 0.5594(4) 0.2036(3) 0.0686(16) Uani 1 1 d . . .
C23 C 0.5279(4) 0.5724(4) 0.1940(3) 0.0718(17) Uani 1 1 d . . .
H23A H 0.5612 0.5740 0.2231 0.086 Uiso 1 1 calc R . .
C24 C 0.5435(4) 0.5834(5) 0.1439(4) 0.088(2) Uani 1 1 d . . .
H24A H 0.5869 0.5940 0.1398 0.105 Uiso 1 1 calc R . .
C25 C 0.4945(6) 0.5784(7) 0.1006(6) 0.123(4) Uani 1 1 d . . .
C26 C 0.4341(6) 0.5691(9) 0.1104(7) 0.156(6) Uani 1 1 d . . .
H26A H 0.4020 0.5705 0.0830 0.187 Uiso 1 1 calc R . .
C27 C 0.4203(5) 0.5575(7) 0.1613(5) 0.110(3) Uani 1 1 d . . .
H27A H 0.3775 0.5482 0.1665 0.132 Uiso 1 1 calc R . .
C28 C 0.5659(6) 0.5986(9) 0.0370(7) 0.151(6) Uani 1 1 d . . .
H28A H 0.5658 0.6038 -0.0014 0.226 Uiso 1 1 calc R . .
H28B H 0.5715 0.5558 0.0270 0.226 Uiso 1 1 calc R . .
H28C H 0.6038 0.6448 0.0785 0.226 Uiso 1 1 calc R . .
C29 C 0.7770(3) 0.8357(4) 0.6046(3) 0.0638(15) Uani 1 1 d . . .
C30 C 0.8209(4) 0.8097(5) 0.6132(4) 0.0786(19) Uani 1 1 d . . .
H30A H 0.8031 0.7629 0.6088 0.094 Uiso 1 1 calc R . .
C31 C 0.8899(4) 0.8522(6) 0.6281(5) 0.091(2) Uani 1 1 d . . .
H31A H 0.9196 0.8351 0.6351 0.110 Uiso 1 1 calc R . .
C32 C 0.9157(4) 0.9183(6) 0.6329(4) 0.087(2) Uani 1 1 d . . .
C33 C 0.8739(4) 0.9472(5) 0.6272(5) 0.091(2) Uani 1 1 d . . .
H33A H 0.8922 0.9949 0.6337 0.109 Uiso 1 1 calc R . .
C34 C 0.8041(4) 0.9032(5) 0.6117(4) 0.0789(19) Uani 1 1 d . . .
H34A H 0.7746 0.9210 0.6059 0.095 Uiso 1 1 calc R . .
C35 C 1.0146(6) 1.0279(8) 0.6575(8) 0.151(5) Uani 1 1 d . . .
H35A H 1.0637 1.0485 0.6666 0.227 Uiso 1 1 calc R . .
H35B H 1.0075 1.0619 0.6967 0.227 Uiso 1 1 calc R . .
H35C H 0.9927 1.0230 0.6166 0.227 Uiso 1 1 calc R . .
C36 C 0.5604(4) 0.2104(4) 0.4177(4) 0.0676(15) Uani 1 1 d . . .
C37 C 0.6029(5) 0.1820(5) 0.4166(6) 0.097(3) Uani 1 1 d . . .
H37A H 0.6502 0.2154 0.4439 0.116 Uiso 1 1 calc R . .
C38 C 0.5771(6) 0.1042(6) 0.3755(7) 0.113(4) Uani 1 1 d . . .
H38A H 0.6061 0.0842 0.3752 0.136 Uiso 1 1 calc R . .
C39 C 0.5058(7) 0.0556(5) 0.3339(6) 0.114(4) Uani 1 1 d . . .
C40 C 0.4624(5) 0.0835(5) 0.3363(5) 0.094(2) Uani 1 1 d . . .
H40A H 0.4149 0.0508 0.3100 0.113 Uiso 1 1 calc R . .
C41 C 0.4900(5) 0.1602(4) 0.3779(4) 0.082(2) Uani 1 1 d . . .
H41A H 0.4606 0.1801 0.3798 0.098 Uiso 1 1 calc R . .
C42A C 0.5216(18) -0.0425(18) 0.307(2) 0.185(17) Uani 0.50 1 d P A 1
H42A H 0.5010 -0.0971 0.2747 0.277 Uiso 0.50 1 calc PR A 1
H42B H 0.5276 -0.0298 0.3531 0.277 Uiso 0.50 1 calc PR A 1
H42C H 0.5662 -0.0166 0.3044 0.277 Uiso 0.50 1 calc PR A 1
C42B C 0.4165(18) -0.0737(11) 0.2405(16) 0.21(2) Uani 0.50 1 d P A 2
H42D H 0.4114 -0.1238 0.2180 0.320 Uiso 0.50 1 calc PR A 2
H42E H 0.4101 -0.0621 0.2067 0.320 Uiso 0.50 1 calc PR A 2
H42F H 0.3822 -0.0727 0.2619 0.320 Uiso 0.50 1 calc PR A 2
C43 C 0.7855(3) 0.7435(4) 0.3051(3) 0.0692(16) Uani 1 1 d . . .
C44 C 0.7589(4) 0.6681(5) 0.2574(4) 0.086(2) Uani 1 1 d . . .
H44A H 0.7546 0.6355 0.2717 0.103 Uiso 1 1 calc R . .
C45 C 0.7386(5) 0.6397(6) 0.1889(5) 0.107(3) Uani 1 1 d . . .
H45A H 0.7235 0.5883 0.1560 0.129 Uiso 1 1 calc R . .
C46 C 0.7402(5) 0.6869(8) 0.1675(5) 0.115(4) Uani 1 1 d . . .
H46A H 0.7228 0.6664 0.1202 0.138 Uiso 1 1 calc R . .
C47 C 0.7664(7) 0.7609(8) 0.2141(6) 0.125(4) Uani 1 1 d . . .
H47A H 0.7696 0.7933 0.1998 0.150 Uiso 1 1 calc R . .
C48 C 0.7886(5) 0.7895(6) 0.2832(4) 0.095(3) Uani 1 1 d . . .
H48A H 0.8062 0.8416 0.3161 0.115 Uiso 1 1 calc R . .
C49 C 0.8963(4) 0.7866(4) 0.4108(4) 0.0714(17) Uani 1 1 d . . .
C50 C 0.9341(4) 0.7891(4) 0.3681(4) 0.0778(18) Uani 1 1 d . . .
H50A H 0.9176 0.7905 0.3307 0.093 Uiso 1 1 calc R . .
C51 C 0.9949(5) 0.7897(5) 0.3801(5) 0.094(2) Uani 1 1 d . . .
H51A H 1.0194 0.7901 0.3504 0.112 Uiso 1 1 calc R . .
C52 C 1.0202(5) 0.7895(5) 0.4355(7) 0.108(3) Uani 1 1 d . . .
H52A H 1.0630 0.7922 0.4449 0.130 Uiso 1 1 calc R . .
C53 C 0.9832(5) 0.7855(6) 0.4770(6) 0.108(3) Uani 1 1 d . . .
H53A H 0.9999 0.7836 0.5140 0.130 Uiso 1 1 calc R . .
C54 C 0.9217(4) 0.7841(5) 0.4647(4) 0.086(2) Uani 1 1 d . . .
H54A H 0.8966 0.7813 0.4936 0.103 Uiso 1 1 calc R . .
C55 C 0.8309(4) 0.8757(4) 0.4411(3) 0.0691(16) Uani 1 1 d . . .
C56 C 0.8945(4) 0.9372(4) 0.4604(4) 0.083(2) Uani 1 1 d . . .
H56A H 0.9309 0.9294 0.4506 0.100 Uiso 1 1 calc R . .
C57 C 0.9040(5) 1.0088(5) 0.4936(5) 0.091(2) Uani 1 1 d . . .
H57A H 0.9471 1.0504 0.5067 0.109 Uiso 1 1 calc R . .
C58 C 0.8507(4) 1.0204(4) 0.5081(4) 0.0804(19) Uani 1 1 d . . .
H58A H 0.8573 1.0698 0.5305 0.096 Uiso 1 1 calc R . .
C59 C 0.7885(4) 0.9608(5) 0.4902(4) 0.0816(19) Uani 1 1 d . . .
H59A H 0.7524 0.9690 0.5008 0.098 Uiso 1 1 calc R . .
C60 C 0.7787(4) 0.8889(4) 0.4568(4) 0.0730(17) Uani 1 1 d . . .
H60A H 0.7355 0.8478 0.4443 0.088 Uiso 1 1 calc R . .
C61 C 0.6520(4) 0.1889(4) 0.1633(3) 0.0678(15) Uani 1 1 d . . .
C62 C 0.6992(4) 0.1680(4) 0.1426(4) 0.0732(17) Uani 1 1 d . . .
H62A H 0.7062 0.1351 0.1513 0.088 Uiso 1 1 calc R . .
C63 C 0.7357(4) 0.1949(5) 0.1095(4) 0.082(2) Uani 1 1 d . . .
H63A H 0.7681 0.1809 0.0958 0.098 Uiso 1 1 calc R . .
C64 C 0.7249(4) 0.2426(5) 0.0960(4) 0.086(2) Uani 1 1 d . . .
H64A H 0.7496 0.2605 0.0727 0.103 Uiso 1 1 calc R . .
C65 C 0.6785(5) 0.2638(5) 0.1166(4) 0.081(2) Uani 1 1 d . . .
H65A H 0.6715 0.2966 0.1077 0.097 Uiso 1 1 calc R . .
C66 C 0.6418(4) 0.2370(4) 0.1505(3) 0.0733(17) Uani 1 1 d . . .
H66A H 0.6099 0.2517 0.1648 0.088 Uiso 1 1 calc R . .
C67 C 0.5370(4) 0.0591(4) 0.1426(4) 0.0769(18) Uani 1 1 d . . .
C68 C 0.4765(5) 0.0296(5) 0.1519(7) 0.122(4) Uani 1 1 d . . .
H68A H 0.4693 0.0593 0.1914 0.147 Uiso 1 1 calc R . .
C69 C 0.4258(6) -0.0453(7) 0.1015(10) 0.171(7) Uani 1 1 d . . .
H69A H 0.3836 -0.0669 0.1069 0.205 Uiso 1 1 calc R . .
C70 C 0.4369(7) -0.0879(6) 0.0437(7) 0.137(5) Uani 1 1 d . . .
H70A H 0.4020 -0.1384 0.0096 0.165 Uiso 1 1 calc R . .
C71 C 0.4946(7) -0.0594(5) 0.0356(5) 0.107(3) Uani 1 1 d . . .
H71A H 0.5018 -0.0903 -0.0034 0.128 Uiso 1 1 calc R . .
C72 C 0.5447(6) 0.0137(5) 0.0819(4) 0.093(3) Uani 1 1 d . . .
H72A H 0.5850 0.0342 0.0735 0.111 Uiso 1 1 calc R . .
C73 C 0.6613(4) 0.1483(4) 0.2583(4) 0.0694(16) Uani 1 1 d . . .
C74 C 0.6488(4) 0.0806(5) 0.2462(4) 0.0807(19) Uani 1 1 d . . .
H74A H 0.6096 0.0351 0.2092 0.097 Uiso 1 1 calc R . .
C75 C 0.6960(5) 0.0788(5) 0.2901(5) 0.096(3) Uani 1 1 d . . .
H75A H 0.6881 0.0320 0.2819 0.115 Uiso 1 1 calc R . .
C76 C 0.7515(5) 0.1442(5) 0.3431(4) 0.085(2) Uani 1 1 d . . .
H76A H 0.7821 0.1431 0.3723 0.102 Uiso 1 1 calc R . .
C77 C 0.7641(4) 0.2123(5) 0.3550(5) 0.087(2) Uani 1 1 d . . .
H77A H 0.8040 0.2577 0.3910 0.104 Uiso 1 1 calc R . .
C78 C 0.7182(4) 0.2141(5) 0.3139(4) 0.081(2) Uani 1 1 d . . .
H78A H 0.7256 0.2614 0.3240 0.097 Uiso 1 1 calc R . .
C79 C 0.1156(3) 0.0698(4) 0.1887(3) 0.0668(15) Uani 1 1 d . . .
C80 C 0.0725(4) -0.0030(5) 0.1685(4) 0.080(2) Uani 1 1 d . . .
H80A H 0.0868 -0.0389 0.1507 0.096 Uiso 1 1 calc R . .
C81 C 0.0080(5) -0.0247(7) 0.1737(4) 0.109(3) Uani 1 1 d . . .
H81A H -0.0202 -0.0743 0.1618 0.131 Uiso 1 1 calc R . .
C82 C -0.0134(5) 0.0232(10) 0.1949(5) 0.134(5) Uani 1 1 d . . .
H82A H -0.0582 0.0067 0.1962 0.161 Uiso 1 1 calc R . .
C83 C 0.0271(7) 0.0978(10) 0.2159(4) 0.142(6) Uani 1 1 d . . .
H83A H 0.0100 0.1313 0.2307 0.170 Uiso 1 1 calc R . .
C84 C 0.0935(5) 0.1221(6) 0.2147(4) 0.099(3) Uani 1 1 d . . .
H84A H 0.1232 0.1733 0.2312 0.118 Uiso 1 1 calc R . .
C85 C 0.1737(3) 0.0889(4) 0.0953(3) 0.0628(14) Uani 1 1 d . . .
C86 C 0.2245(3) 0.1344(4) 0.0822(4) 0.0660(15) Uani 1 1 d . . .
H86A H 0.2691 0.1708 0.1159 0.079 Uiso 1 1 calc R . .
C87 C 0.2085(4) 0.1253(4) 0.0194(4) 0.0710(16) Uani 1 1 d . . .
H87A H 0.2426 0.1553 0.0101 0.085 Uiso 1 1 calc R . .
C88 C 0.1435(4) 0.0730(4) -0.0294(4) 0.0723(16) Uani 1 1 d . . .
H88A H 0.1332 0.0664 -0.0725 0.087 Uiso 1 1 calc R . .
C89 C 0.0931(4) 0.0302(4) -0.0154(4) 0.0735(17) Uani 1 1 d . . .
H89A H 0.0481 -0.0046 -0.0485 0.088 Uiso 1 1 calc R . .
C90 C 0.1076(3) 0.0374(4) 0.0452(4) 0.0680(15) Uani 1 1 d . . .
H90A H 0.0726 0.0073 0.0538 0.082 Uiso 1 1 calc R . .
C91 C 0.2169(3) 0.0264(4) 0.1584(4) 0.0650(14) Uani 1 1 d . . .
C92 C 0.2528(4) 0.0328(5) 0.2150(4) 0.0772(18) Uani 1 1 d . . .
H92A H 0.2664 0.0746 0.2601 0.093 Uiso 1 1 calc R . .
C93 C 0.2683(5) -0.0232(5) 0.2039(5) 0.093(2) Uani 1 1 d . . .
H93A H 0.2906 -0.0209 0.2415 0.112 Uiso 1 1 calc R . .
C94 C 0.2503(5) -0.0822(6) 0.1369(6) 0.095(3) Uani 1 1 d . . .
H94A H 0.2618 -0.1195 0.1292 0.114 Uiso 1 1 calc R . .
C95 C 0.2161(5) -0.0876(5) 0.0814(5) 0.084(2) Uani 1 1 d . . .
H95A H 0.2036 -0.1286 0.0362 0.101 Uiso 1 1 calc R . .
C96 C 0.2004(4) -0.0321(4) 0.0929(4) 0.0722(16) Uani 1 1 d . . .
H96A H 0.1780 -0.0347 0.0551 0.087 Uiso 1 1 calc R . .
C97 C 0.2266(4) 0.4152(5) 0.0728(4) 0.0786(19) Uani 1 1 d . . .
C98 C 0.2288(5) 0.4780(5) 0.1262(4) 0.090(2) Uani 1 1 d . . .
H98A H 0.2250 0.4801 0.1663 0.108 Uiso 1 1 calc R . .
C99 C 0.2363(8) 0.5376(6) 0.1224(6) 0.127(4) Uani 1 1 d . . .
H99A H 0.2371 0.5796 0.1592 0.152 Uiso 1 1 calc R . .
C100 C 0.2428(8) 0.5349(7) 0.0634(7) 0.140(5) Uani 1 1 d . . .
H10B H 0.2481 0.5754 0.0599 0.168 Uiso 1 1 calc R . .
C101 C 0.2413(8) 0.4736(7) 0.0109(6) 0.133(5) Uani 1 1 d . . .
H10C H 0.2461 0.4720 -0.0289 0.160 Uiso 1 1 calc R . .
C102 C 0.2330(7) 0.4139(6) 0.0149(5) 0.111(3) Uani 1 1 d . . .
H10D H 0.2316 0.3717 -0.0223 0.134 Uiso 1 1 calc R . .
C103 C 0.1318(4) 0.2788(4) 0.0587(4) 0.0747(17) Uani 1 1 d . . .
C104 C 0.0802(5) 0.2779(6) 0.0207(5) 0.097(3) Uani 1 1 d . . .
H10E H 0.0909 0.3130 0.0085 0.116 Uiso 1 1 calc R . .
C105 C 0.0111(5) 0.2229(8) 0.0006(6) 0.121(4) Uani 1 1 d . . .
H10G H -0.0246 0.2207 -0.0262 0.146 Uiso 1 1 calc R . .
C106 C -0.0047(6) 0.1740(7) 0.0189(7) 0.118(4) Uani 1 1 d . . .
H10H H -0.0512 0.1391 0.0065 0.142 Uiso 1 1 calc R . .
C107 C 0.0463(5) 0.1744(5) 0.0554(6) 0.104(3) Uani 1 1 d . . .
H10I H 0.0347 0.1385 0.0668 0.125 Uiso 1 1 calc R . .
C108 C 0.1140(4) 0.2259(4) 0.0758(4) 0.0806(19) Uani 1 1 d . . .
H10J H 0.1487 0.2258 0.1014 0.097 Uiso 1 1 calc R . .
C109 C 0.2449(4) 0.2874(4) 0.0165(3) 0.0669(15) Uani 1 1 d . . .
C110 C 0.3130(4) 0.3042(4) 0.0307(3) 0.0702(16) Uani 1 1 d . . .
H11A H 0.3465 0.3449 0.0747 0.084 Uiso 1 1 calc R . .
C111 C 0.3306(4) 0.2617(4) -0.0192(4) 0.0722(17) Uani 1 1 d . . .
H11B H 0.3767 0.2731 -0.0094 0.087 Uiso 1 1 calc R . .
C112 C 0.2822(5) 0.2019(4) -0.0842(4) 0.080(2) Uani 1 1 d . . .
H11C H 0.2953 0.1732 -0.1186 0.096 Uiso 1 1 calc R . .
C113 C 0.2160(4) 0.1848(4) -0.0980(4) 0.0767(18) Uani 1 1 d . . .
H11D H 0.1828 0.1437 -0.1421 0.092 Uiso 1 1 calc R . .
C114 C 0.1967(4) 0.2264(4) -0.0488(4) 0.0759(18) Uani 1 1 d . . .
H11E H 0.1502 0.2137 -0.0591 0.091 Uiso 1 1 calc R . .
C115 C 0.5726(5) 0.8137(5) 0.3729(4) 0.084(2) Uani 1 1 d . . .
C116 C 0.5976(6) 0.8809(6) 0.3768(6) 0.103(3) Uani 1 1 d . . .
H11F H 0.5878 0.9185 0.4050 0.124 Uiso 1 1 calc R . .
C117 C 0.6367(6) 0.8915(6) 0.3389(6) 0.116(3) Uani 1 1 d . . .
H11G H 0.6542 0.9371 0.3412 0.139 Uiso 1 1 calc R . .
C118 C 0.6511(6) 0.8368(7) 0.2973(6) 0.115(3) Uani 1 1 d . . .
H11H H 0.6769 0.8445 0.2702 0.138 Uiso 1 1 calc R . .
C119 C 0.6278(5) 0.7707(5) 0.2951(5) 0.097(2) Uani 1 1 d . . .
H11I H 0.6388 0.7340 0.2679 0.116 Uiso 1 1 calc R . .
C120 C 0.5892(4) 0.7598(5) 0.3325(4) 0.088(2) Uani 1 1 d . . .
H12B H 0.5731 0.7149 0.3312 0.106 Uiso 1 1 calc R . .
C121 C 0.4361(5) 0.7714(5) 0.3745(4) 0.083(2) Uani 1 1 d . . .
C122 C 0.3797(4) 0.7387(5) 0.3912(5) 0.090(2) Uani 1 1 d . . .
H12C H 0.3860 0.7313 0.4268 0.108 Uiso 1 1 calc R . .
C123 C 0.3152(5) 0.7176(6) 0.3545(6) 0.102(3) Uani 1 1 d . . .
H12D H 0.2775 0.6947 0.3650 0.122 Uiso 1 1 calc R . .
C124 C 0.3039(6) 0.7282(6) 0.3048(5) 0.096(3) Uani 1 1 d . . .
H12E H 0.2593 0.7151 0.2821 0.115 Uiso 1 1 calc R . .
C125 C 0.3567(7) 0.7577(8) 0.2872(6) 0.130(4) Uani 1 1 d . . .
H12F H 0.3486 0.7633 0.2507 0.156 Uiso 1 1 calc R . .
C126 C 0.4221(5) 0.7797(7) 0.3212(5) 0.102(3) Uani 1 1 d . . .
H12G H 0.4583 0.8009 0.3082 0.123 Uiso 1 1 calc R . .
C127 C 0.5562(5) 0.8895(4) 0.4985(4) 0.082(2) Uani 1 1 d . . .
C128 C 0.6193(4) 0.9185(5) 0.5431(4) 0.083(2) Uani 1 1 d . . .
H12H H 0.6396 0.8881 0.5346 0.099 Uiso 1 1 calc R . .
C129 C 0.6532(6) 0.9914(5) 0.5999(5) 0.101(3) Uani 1 1 d . . .
H12I H 0.6972 1.0113 0.6298 0.122 Uiso 1 1 calc R . .
C130 C 0.6240(7) 1.0368(6) 0.6145(5) 0.114(4) Uani 1 1 d . . .
H13B H 0.6482 1.0875 0.6532 0.137 Uiso 1 1 calc R . .
C131 C 0.5588(8) 1.0058(6) 0.5708(6) 0.127(5) Uani 1 1 d . . .
H13C H 0.5373 1.0350 0.5809 0.152 Uiso 1 1 calc R . .
C132 C 0.5241(6) 0.9314(5) 0.5117(5) 0.105(3) Uani 1 1 d . . .
H13D H 0.4797 0.9104 0.4818 0.126 Uiso 1 1 calc R . .
C133 C 0.9156(3) 0.5828(4) 0.5275(3) 0.0607(13) Uani 1 1 d . . .
C134 C 0.9184(3) 0.6445(4) 0.5845(4) 0.0676(15) Uani 1 1 d . . .
H13E H 0.8820 0.6374 0.6012 0.081 Uiso 1 1 calc R . .
C135 C 0.9759(4) 0.7165(4) 0.6162(4) 0.0770(18) Uani 1 1 d . . .
H13F H 0.9793 0.7582 0.6560 0.092 Uiso 1 1 calc R . .
C136 C 1.0278(4) 0.7275(4) 0.5898(4) 0.0723(17) Uani 1 1 d . . .
H13G H 1.0660 0.7767 0.6109 0.087 Uiso 1 1 calc R . .
C137 C 1.0239(4) 0.6678(4) 0.5337(4) 0.0723(17) Uani 1 1 d . . .
H13H H 1.0597 0.6754 0.5161 0.087 Uiso 1 1 calc R . .
C138 C 0.9678(3) 0.5959(4) 0.5019(3) 0.0632(14) Uani 1 1 d . . .
H13I H 0.9652 0.5550 0.4621 0.076 Uiso 1 1 calc R . .
C139 C 0.8658(3) 0.4569(4) 0.5402(4) 0.0681(15) Uani 1 1 d . . .
C140 C 0.8160(4) 0.3867(5) 0.5241(5) 0.081(2) Uani 1 1 d . . .
H14D H 0.7713 0.3613 0.4922 0.098 Uiso 1 1 calc R . .
C141 C 0.8320(5) 0.3551(5) 0.5544(5) 0.090(2) Uani 1 1 d . . .
H14E H 0.7984 0.3073 0.5431 0.108 Uiso 1 1 calc R . .
C142 C 0.8967(5) 0.3922(6) 0.6015(5) 0.090(2) Uani 1 1 d . . .
H14F H 0.9079 0.3689 0.6210 0.107 Uiso 1 1 calc R . .
C143 C 0.9451(4) 0.4627(5) 0.6203(4) 0.082(2) Uani 1 1 d . . .
H14G H 0.9888 0.4890 0.6542 0.098 Uiso 1 1 calc R . .
C144 C 0.9299(4) 0.4948(5) 0.5900(4) 0.0727(17) Uani 1 1 d . . .
H14H H 0.9634 0.5434 0.6030 0.087 Uiso 1 1 calc R . .
C145 C 0.8461(3) 0.4298(4) 0.4086(4) 0.0666(15) Uani 1 1 d . . .
C146 C 0.8906(3) 0.4019(4) 0.4044(4) 0.0722(17) Uani 1 1 d . . .
H14I H 0.9195 0.4139 0.4448 0.087 Uiso 1 1 calc R . .
C147 C 0.8928(4) 0.3571(5) 0.3420(4) 0.091(2) Uani 1 1 d . . .
H14J H 0.9202 0.3347 0.3387 0.109 Uiso 1 1 calc R . .
C148 C 0.8543(5) 0.3445(6) 0.2827(5) 0.106(3) Uani 1 1 d . . .
H14K H 0.8594 0.3183 0.2403 0.128 Uiso 1 1 calc R . .
C149 C 0.8088(5) 0.3710(5) 0.2870(5) 0.099(3) Uani 1 1 d . . .
H14L H 0.7803 0.3598 0.2469 0.119 Uiso 1 1 calc R . .
C150 C 0.8052(4) 0.4137(4) 0.3499(4) 0.0755(18) Uani 1 1 d . . .
H15A H 0.7746 0.4322 0.3527 0.091 Uiso 1 1 calc R . .
O13 O 0.8438(4) 0.9875(5) 0.2520(4) 0.120(2) Uiso 1 1 d . . .
C151 C 0.7930(6) 0.9490(7) 0.2687(6) 0.110(3) Uiso 1 1 d . . .
H15B H 0.7939 0.9037 0.2602 0.132 Uiso 1 1 calc R . .
H15C H 0.7477 0.9323 0.2395 0.132 Uiso 1 1 calc R . .
C152 C 0.8036(5) 0.9981(6) 0.3414(5) 0.101(3) Uiso 1 1 d . . .
H15D H 0.7664 1.0097 0.3457 0.121 Uiso 1 1 calc R . .
H15E H 0.8050 0.9736 0.3655 0.121 Uiso 1 1 calc R . .
C153 C 0.8692(5) 1.0666(5) 0.3695(5) 0.089(2) Uiso 1 1 d . . .
H15F H 0.9067 1.0648 0.3922 0.106 Uiso 1 1 calc R . .
H15G H 0.8681 1.1118 0.4029 0.106 Uiso 1 1 calc R . .
C154 C 0.8780(5) 1.0670(5) 0.3078(4) 0.084(2) Uiso 1 1 d . . .
H15H H 0.8565 1.0924 0.2984 0.101 Uiso 1 1 calc R . .
H15I H 0.9271 1.0930 0.3146 0.101 Uiso 1 1 calc R . .
C155 C 0.9220(7) 0.2405(8) 0.1428(7) 0.134(4) Uiso 1 1 d . . .
H15J H 0.9028 0.2739 0.1604 0.161 Uiso 1 1 calc R . .
H15K H 0.9591 0.2618 0.1283 0.161 Uiso 1 1 calc R . .
C156 C 0.9458(10) 0.2279(11) 0.1937(10) 0.172(6) Uiso 1 1 d . . .
H15L H 0.9828 0.2167 0.1858 0.206 Uiso 1 1 calc R . .
H15M H 0.9644 0.2740 0.2402 0.206 Uiso 1 1 calc R . .
C157 C 0.8890(9) 0.1648(10) 0.1884(9) 0.167(6) Uiso 1 1 d . . .
H15N H 0.8579 0.1791 0.2098 0.200 Uiso 1 1 calc R . .
H15O H 0.9049 0.1417 0.2073 0.200 Uiso 1 1 calc R . .
C158 C 0.8569(8) 0.1145(9) 0.1101(8) 0.147(5) Uiso 1 1 d . . .
H15P H 0.8781 0.0834 0.0911 0.176 Uiso 1 1 calc R . .
H15Q H 0.8072 0.0804 0.0950 0.176 Uiso 1 1 calc R . .
C159 C 0.5317(14) 0.8468(16) 0.1059(14) 0.245(11) Uiso 1 1 d . . .
H15R H 0.5534 0.9016 0.1407 0.294 Uiso 1 1 calc R . .
H15S H 0.5205 0.8372 0.0599 0.294 Uiso 1 1 calc R . .
C160 C 0.4720(13) 0.8059(14) 0.1141(13) 0.227(10) Uiso 1 1 d . . .
H16B H 0.4341 0.7670 0.0693 0.272 Uiso 1 1 calc R . .
H16C H 0.4576 0.8402 0.1442 0.272 Uiso 1 1 calc R . .
C161 C 0.4897(11) 0.7691(12) 0.1459(12) 0.197(8) Uiso 1 1 d . . .
H16D H 0.5008 0.7994 0.1959 0.237 Uiso 1 1 calc R . .
H16E H 0.4510 0.7178 0.1257 0.237 Uiso 1 1 calc R . .
C162 C 0.5486(13) 0.7664(14) 0.1308(13) 0.221(9) Uiso 1 1 d . . .
H16F H 0.5816 0.7786 0.1708 0.265 Uiso 1 1 calc R . .
H16G H 0.5343 0.7152 0.0917 0.265 Uiso 1 1 calc R . .
C163 C 0.5671(7) 0.3296(8) 0.0857(7) 0.133(4) Uiso 1 1 d . . .
H16H H 0.5350 0.2747 0.0538 0.160 Uiso 1 1 calc R . .
H16I H 0.5826 0.3415 0.1322 0.160 Uiso 1 1 calc R . .
C164 C 0.5341(5) 0.3696(6) 0.0847(6) 0.102(3) Uiso 1 1 d . . .
H16J H 0.5138 0.3808 0.1205 0.123 Uiso 1 1 calc R . .
H16K H 0.4979 0.3410 0.0396 0.123 Uiso 1 1 calc R . .
C165 C 0.5918(7) 0.4405(7) 0.0987(7) 0.122(3) Uiso 1 1 d . . .
H16L H 0.6169 0.4788 0.1484 0.146 Uiso 1 1 calc R . .
H16M H 0.5750 0.4619 0.0783 0.146 Uiso 1 1 calc R . .
C166 C 0.6367(8) 0.4133(8) 0.0642(8) 0.135(4) Uiso 1 1 d . . .
H16N H 0.6240 0.3993 0.0167 0.162 Uiso 1 1 calc R . .
H16O H 0.6855 0.4535 0.0895 0.162 Uiso 1 1 calc R . .
C167 C 0.7348(13) 0.1136(15) 0.4781(13) 0.235(10) Uiso 1 1 d . . .
H16P H 0.7324 0.0651 0.4480 0.282 Uiso 1 1 calc R . .
H16Q H 0.7157 0.1264 0.4495 0.282 Uiso 1 1 calc R . .
C168 C 0.6981(10) 0.1097(12) 0.5236(10) 0.180(6) Uiso 1 1 d . . .
H16R H 0.6644 0.0569 0.5059 0.216 Uiso 1 1 calc R . .
H16S H 0.6746 0.1388 0.5313 0.216 Uiso 1 1 calc R . .
C169 C 0.7587(9) 0.1467(10) 0.5901(9) 0.168(6) Uiso 1 1 d . . .
H16T H 0.7470 0.1691 0.6311 0.202 Uiso 1 1 calc R . .
H16U H 0.7689 0.1087 0.5883 0.202 Uiso 1 1 calc R . .
C170 C 0.8178(9) 0.2054(9) 0.5922(9) 0.154(5) Uiso 1 1 d . . .
H17B H 0.8183 0.2537 0.6143 0.185 Uiso 1 1 calc R . .
H17C H 0.8616 0.2136 0.6157 0.185 Uiso 1 1 calc R . .
O18 O 0.9635(16) 0.1754(15) 0.7689(14) 0.330(11) Uiso 1 1 d D . .
C171 C 0.8951(17) 0.144(2) 0.7886(18) 0.303(15) Uiso 1 1 d . . .
H17D H 0.8935 0.1838 0.8294 0.364 Uiso 1 1 calc R . .
H17E H 0.8842 0.0995 0.7893 0.364 Uiso 1 1 calc R . .
C172 C 0.8545(17) 0.1259(19) 0.7145(17) 0.310(16) Uiso 1 1 d . . .
H17F H 0.8051 0.0955 0.7015 0.465 Uiso 1 1 calc R . .
H17G H 0.8692 0.0981 0.6790 0.465 Uiso 1 1 calc R . .
H17H H 0.8655 0.1733 0.7193 0.465 Uiso 1 1 calc R . .
C173 C 1.039(2) 0.212(3) 0.820(3) 0.62(5) Uiso 1 1 d D . .
H17I H 1.0388 0.2234 0.8651 0.748 Uiso 1 1 calc R . .
H17J H 1.0575 0.1785 0.8009 0.748 Uiso 1 1 calc R . .
C174 C 1.080(2) 0.285(2) 0.824(2) 0.36(2) Uiso 1 1 d D . .
H17K H 1.1279 0.3107 0.8541 0.544 Uiso 1 1 calc R . .
H17L H 1.0610 0.3171 0.8426 0.544 Uiso 1 1 calc R . .
H17M H 1.0789 0.2724 0.7783 0.544 Uiso 1 1 calc R . .
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
Ag1 S1 2.4729(17) . ?
Ag1 S6 2.5189(18) . ?
Ag1 S1 2.6856(17) 2_666 ?
Ag1 Ag4 2.9081(10) . ?
Ag1 Ag10 2.9435(10) . ?
Ag1 Ag7A 2.9569(15) 2_666 ?
Ag1 Ag1 3.2887(16) 2_666 ?
Ag1A S11 2.212(3) 2_666 ?
Ag1A S1 2.524(3) 2_666 ?
Ag1A S1 2.762(2) . ?
Ag1A Ag7B 2.763(3) 2_666 ?
Ag1A Ag8B 3.032(3) . ?
Ag1A Ag2 3.078(2) 2_666 ?
Ag1A Ag4 3.317(2) . ?
Ag1B S13 2.147(3) 2_666 ?
Ag1B S1 2.514(3) 2_666 ?
Ag1B S1 2.764(3) . ?
Ag1B Ag10 3.228(3) . ?
Ag1B Ag2 3.356(3) . ?
Ag2 O7 2.449(4) . ?
Ag2 S1 2.4947(16) . ?
Ag2 S10 2.5771(17) . ?
Ag2 Ag7A 2.7871(13) . ?
Ag2 S2 2.7953(17) . ?
Ag2 Ag1A 3.078(2) 2_666 ?
Ag2 Ag5 3.0831(7) . ?
Ag2 Ag7B 3.323(2) . ?
Ag2 Ag6 3.3566(7) . ?
Ag3 O1 2.426(5) . ?
Ag3 S1 2.5050(17) . ?
Ag3 S12 2.5658(16) . ?
Ag3 S4 2.664(2) . ?
Ag3 Ag8A 2.8614(14) . ?
Ag3 Ag5 3.0642(7) . ?
Ag3 Ag9 3.1998(7) . ?
Ag3 Ag8B 3.3483(18) . ?
Ag4 O3 2.503(4) . ?
Ag4 S1 2.5145(17) . ?
Ag4 S7 2.5933(16) . ?
Ag4 S8 2.6891(14) . ?
Ag4 Ag5 3.1233(6) . ?
Ag4 Ag8A 3.2587(14) . ?
Ag5 S2 2.5028(17) . ?
Ag5 S8 2.5060(15) . ?
Ag5 S4 2.5111(16) . ?
Ag6 P7 2.4124(16) . ?
Ag6 S10 2.5595(16) . ?
Ag6 S3 2.610(2) . ?
Ag6 S2 2.7975(18) . ?
Ag7A S6 2.6448(18) 2_666 ?
Ag7A S3 2.650(2) . ?
Ag7A S11 2.699(2) . ?
Ag7A S1 2.925(2) . ?
Ag7A Ag1 2.9570(15) 2_666 ?
Ag7A Ag14 3.2328(13) . ?
Ag7B S3 2.337(2) . ?
Ag7B S11 2.500(2) . ?
Ag7B S6 2.636(2) 2_666 ?
Ag7B Ag1A 2.763(3) 2_666 ?
Ag7B Ag14 3.2541(16) . ?
Ag8A S11 2.609(2) 2_666 ?
Ag8A S5 2.650(2) . ?
Ag8A S13 2.654(2) . ?
Ag8B S5 2.363(2) . ?
Ag8B S13 2.527(2) . ?
Ag8B S11 2.568(2) 2_666 ?
Ag8B Ag11 3.3670(18) . ?
Ag9 P8 2.4135(16) . ?
Ag9 S5 2.5856(17) . ?
Ag9 S12 2.6066(17) . ?
Ag9 S4 2.8274(18) . ?
Ag10 S9 2.4373(16) . ?
Ag10 S6 2.6079(15) . ?
Ag10 S13 2.6731(18) 2_666 ?
Ag10 Ag13 3.2002(8) . ?
Ag11 P9 2.4085(18) . ?
Ag11 S11 2.5141(18) 2_666 ?
Ag11 S7 2.6191(15) . ?
Ag12 P10 2.4104(17) . ?
Ag12 S7 2.5521(14) . ?
Ag12 S9 2.6289(17) . ?
Ag12 S8 2.8128(15) . ?
Ag13 P11 2.4077(19) . ?
Ag13 S13 2.510(2) 2_666 ?
Ag13 S10 2.6266(16) . ?
Ag14 P12 2.4153(16) . ?
Ag14 S6 2.5132(15) 2_666 ?
Ag14 S12 2.6118(17) . ?
S1 Ag1B 2.514(3) 2_666 ?
S1 Ag1A 2.524(3) 2_666 ?
S1 Ag1 2.6857(17) 2_666 ?
S2 P1 2.071(2) . ?
S3 P1 2.037(3) . ?
S4 P2 2.066(2) . ?
S5 P2 2.039(2) . ?
S6 P3 2.086(2) . ?
S6 Ag14 2.5131(15) 2_666 ?
S6 Ag7B 2.636(2) 2_666 ?
S6 Ag7A 2.6447(18) 2_666 ?
S7 P3 2.071(2) . ?
S8 P4 2.061(2) . ?
S9 P4 2.050(2) . ?
S10 P5 2.076(2) . ?
S11 P5 2.082(2) . ?
S11 Ag1A 2.212(3) 2_666 ?
S11 Ag11 2.5141(18) 2_666 ?
S11 Ag8B 2.568(2) 2_666 ?
S11 Ag8A 2.609(2) 2_666 ?
S12 P6 2.056(2) . ?
S13 P6 2.087(2) . ?
S13 Ag1B 2.147(3) 2_666 ?
S13 Ag13 2.510(2) 2_666 ?
S13 Ag10 2.6732(18) 2_666 ?
P1 O1 1.497(5) . ?
P1 C1B 1.810(8) . ?
P1 C1A 1.870(6) . ?
P2 O3 1.506(4) . ?
P2 C8 1.791(6) . ?
P3 O5 1.486(4) . ?
P3 C15 1.818(6) . ?
P4 O7 1.506(5) . ?
P4 C22 1.817(6) . ?
P5 O9 1.489(4) . ?
P5 C29 1.821(6) . ?
P6 O11 1.493(5) . ?
P6 C36 1.803(7) . ?
P7 C49 1.813(8) . ?
P7 C43 1.828(7) . ?
P7 C55 1.829(8) . ?
P8 C67 1.819(8) . ?
P8 C73 1.823(7) . ?
P8 C61 1.830(7) . ?
P9 C85 1.825(7) . ?
P9 C91 1.827(7) . ?
P9 C79 1.831(7) . ?
P10 C97 1.814(8) . ?
P10 C103 1.819(8) . ?
P10 C109 1.824(7) . ?
P11 C121 1.809(9) . ?
P11 C115 1.829(9) . ?
P11 C127 1.835(8) . ?
P12 C133 1.815(7) . ?
P12 C145 1.827(7) . ?
P12 C139 1.832(7) . ?
O4 C11 1.387(8) . ?
O4 C14 1.428(10) . ?
O6 C18 1.368(10) . ?
O6 C21 1.389(16) . ?
O8 C25 1.379(9) . ?
O8 C28 1.445(15) . ?
O10 C32 1.385(9) . ?
O10 C35 1.424(16) . ?
O12 C42A 1.33(3) . ?
O12 C42B 1.38(3) . ?
O12 C39 1.384(11) . ?
O14 C158 1.428(16) . ?
O14 C155 1.472(16) . ?
O15 C162 1.39(2) . ?
O15 C159 1.52(3) . ?
O16 C166 1.345(14) . ?
O16 C163 1.486(15) . ?
O17 C170 1.379(19) . ?
O17 C167 1.44(3) . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A O2A 1.382(15) . ?
C4A C5A 1.3900 . ?
C5A C6A 1.3900 . ?
O2A C7A 1.57(4) . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B O2B 1.39(2) . ?
C5B C6B 1.3900 . ?
O2B C7B 1.45(5) . ?
C8 C13 1.405(9) . ?
C8 C9 1.405(9) . ?
C9 C10 1.380(10) . ?
C10 C11 1.382(10) . ?
C11 C12 1.381(10) . ?
C12 C13 1.377(10) . ?
C15 C20 1.371(10) . ?
C15 C16 1.371(10) . ?
C16 C17 1.389(10) . ?
C17 C18 1.377(12) . ?
C18 C19 1.376(14) . ?
C19 C20 1.392(11) . ?
C22 C23 1.358(10) . ?
C22 C27 1.370(11) . ?
C23 C24 1.388(9) . ?
C24 C25 1.369(13) . ?
C25 C26 1.372(17) . ?
C26 C27 1.404(11) . ?
C29 C34 1.365(10) . ?
C29 C30 1.405(10) . ?
C30 C31 1.381(11) . ?
C31 C32 1.362(13) . ?
C32 C33 1.400(13) . ?
C33 C34 1.397(11) . ?
C36 C37 1.374(11) . ?
C36 C41 1.412(11) . ?
C37 C38 1.402(13) . ?
C38 C39 1.433(17) . ?
C39 C40 1.380(15) . ?
C40 C41 1.374(12) . ?
C43 C44 1.372(11) . ?
C43 C48 1.386(11) . ?
C44 C45 1.376(11) . ?
C45 C46 1.410(16) . ?
C46 C47 1.346(17) . ?
C47 C48 1.389(13) . ?
C49 C54 1.392(10) . ?
C49 C50 1.408(10) . ?
C50 C51 1.383(12) . ?
C51 C52 1.386(15) . ?
C52 C53 1.378(15) . ?
C53 C54 1.388(13) . ?
C55 C60 1.390(11) . ?
C55 C56 1.404(10) . ?
C56 C57 1.380(12) . ?
C57 C58 1.391(12) . ?
C58 C59 1.373(11) . ?
C59 C60 1.381(11) . ?
C61 C66 1.391(10) . ?
C61 C62 1.394(9) . ?
C62 C63 1.382(11) . ?
C63 C64 1.396(12) . ?
C64 C65 1.380(11) . ?
C65 C66 1.400(11) . ?
C67 C68 1.374(13) . ?
C67 C72 1.413(11) . ?
C68 C69 1.401(16) . ?
C69 C70 1.39(2) . ?
C70 C71 1.305(18) . ?
C71 C72 1.360(13) . ?
C73 C74 1.367(11) . ?
C73 C78 1.392(11) . ?
C74 C75 1.449(11) . ?
C75 C76 1.358(13) . ?
C76 C77 1.377(12) . ?
C77 C78 1.384(11) . ?
C79 C80 1.379(11) . ?
C79 C84 1.405(11) . ?
C80 C81 1.395(11) . ?
C81 C82 1.304(19) . ?
C82 C83 1.40(2) . ?
C83 C84 1.403(16) . ?
C85 C90 1.406(10) . ?
C85 C86 1.410(9) . ?
C86 C87 1.394(10) . ?
C87 C88 1.381(10) . ?
C88 C89 1.387(10) . ?
C89 C90 1.360(10) . ?
C91 C96 1.377(10) . ?
C91 C92 1.411(10) . ?
C92 C93 1.403(11) . ?
C93 C94 1.397(13) . ?
C94 C95 1.386(13) . ?
C95 C96 1.396(10) . ?
C97 C102 1.390(12) . ?
C97 C98 1.393(11) . ?
C98 C99 1.383(12) . ?
C99 C100 1.404(16) . ?
C100 C101 1.371(17) . ?
C101 C102 1.385(13) . ?
C103 C104 1.395(11) . ?
C103 C108 1.407(11) . ?
C104 C105 1.425(15) . ?
C105 C106 1.345(17) . ?
C106 C107 1.373(17) . ?
C107 C108 1.376(12) . ?
C109 C114 1.402(10) . ?
C109 C110 1.401(10) . ?
C110 C111 1.365(10) . ?
C111 C112 1.394(11) . ?
C112 C113 1.359(12) . ?
C113 C114 1.373(11) . ?
C115 C116 1.398(12) . ?
C115 C120 1.402(12) . ?
C116 C117 1.369(15) . ?
C117 C118 1.389(16) . ?
C118 C119 1.395(14) . ?
C119 C120 1.356(13) . ?
C121 C126 1.397(11) . ?
C121 C122 1.421(12) . ?
C122 C123 1.386(13) . ?
C123 C124 1.340(13) . ?
C124 C125 1.352(16) . ?
C125 C126 1.375(15) . ?
C127 C128 1.374(12) . ?
C127 C132 1.387(13) . ?
C128 C129 1.375(12) . ?
C129 C130 1.397(16) . ?
C130 C131 1.390(18) . ?
C131 C132 1.412(14) . ?
C133 C138 1.389(8) . ?
C133 C134 1.408(9) . ?
C134 C135 1.404(10) . ?
C135 C136 1.392(10) . ?
C136 C137 1.362(10) . ?
C137 C138 1.389(9) . ?
C139 C144 1.397(10) . ?
C139 C140 1.403(10) . ?
C140 C141 1.367(11) . ?
C141 C142 1.382(13) . ?
C142 C143 1.378(12) . ?
C143 C144 1.369(10) . ?
C145 C150 1.387(10) . ?
C145 C146 1.399(9) . ?
C146 C147 1.377(10) . ?
C147 C148 1.412(14) . ?
C148 C149 1.397(12) . ?
C149 C150 1.386(11) . ?
O13 C151 1.387(13) . ?
O13 C154 1.459(11) . ?
C151 C152 1.480(14) . ?
C152 C153 1.461(13) . ?
C153 C154 1.511(11) . ?
C155 C156 1.48(2) . ?
C156 C157 1.47(2) . ?
C157 C158 1.53(2) . ?
C159 C160 1.42(3) . ?
C160 C161 1.52(3) . ?
C161 C162 1.45(3) . ?
C163 C164 1.423(15) . ?
C164 C165 1.501(15) . ?
C165 C166 1.527(17) . ?
C167 C168 1.45(3) . ?
C168 C169 1.57(2) . ?
C169 C170 1.47(2) . ?
O18 C173 1.60(3) . ?
O18 C171 1.66(4) . ?
C171 C172 1.67(4) . ?
C173 C174 1.52(3) . ?
