#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101023.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_4101023
loop_
_publ_author_name
'Lorenzo Barbieri'
'Claudia Graiff'
'Lisa Elviri'
'Maurizio Lanfranchi'
'Roberto Pattacini'
'Alessandro Stercoli '
'Antonio Tiripicchio'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0554110
_journal_year                    2006
_chemical_formula_moiety         'C84H78Ag5N9P6S6, P1F6, P1F6, C7H8, C7H8'
_chemical_formula_sum            'C98 H94 Ag5 F12 N9 P8 S6'
_chemical_formula_weight         2605.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.046(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.478(10)
_cell_length_b                   26.693(10)
_cell_length_c                   52.329(10)
_cell_measurement_temperature    293(2)
_cell_volume                     22959(17)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.507
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4101023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag5A Ag 0.65248(5) 0.68899(3) 0.400027(16) 0.0882(3) Uani 1 1 d . . .
Ag4A Ag 0.45121(4) 0.71138(3) 0.343151(15) 0.0785(3) Uani 1 1 d . . .
Ag1A Ag 0.50193(4) 0.75600(3) 0.397837(15) 0.0819(3) Uani 1 1 d . . .
Ag2A Ag 0.64522(4) 0.72626(3) 0.343618(14) 0.0744(2) Uani 1 1 d . . .
Ag3A Ag 0.51251(4) 0.61853(3) 0.372313(14) 0.0784(3) Uani 1 1 d . . .
S1A S 0.61179(15) 0.75254(10) 0.43072(5) 0.0783(8) Uani 1 1 d . . .
S2A S 0.38287(14) 0.77301(10) 0.36968(5) 0.0705(8) Uani 1 1 d . . .
S3A S 0.76338(14) 0.70945(9) 0.37184(5) 0.0653(7) Uani 1 1 d . . .
S4A S 0.53896(13) 0.74215(9) 0.31043(5) 0.0676(8) Uani 1 1 d . . .
S5A S 0.62354(15) 0.59846(10) 0.40235(5) 0.0773(8) Uani 1 1 d . . .
S6A S 0.39516(16) 0.62486(9) 0.34234(5) 0.0740(8) Uani 1 1 d . . .
P1A P 0.64379(16) 0.85083(10) 0.39896(5) 0.0649(8) Uani 1 1 d . . .
P2A P 0.47237(15) 0.87202(10) 0.37943(5) 0.0612(7) Uani 1 1 d . . .
P3A P 0.76180(14) 0.62345(10) 0.33029(5) 0.0564(7) Uani 1 1 d . . .
P4A P 0.65959(14) 0.67161(10) 0.28733(5) 0.0599(7) Uani 1 1 d . . .
P5A P 0.46503(16) 0.59438(10) 0.43288(5) 0.0658(8) Uani 1 1 d . . .
P6A P 0.33659(16) 0.57748(10) 0.39066(5) 0.0639(8) Uani 1 1 d . . .
N1A N 0.5538(4) 0.8422(2) 0.38774(13) 0.058(2) Uani 1 1 d . . .
N2A N 0.7401(6) 0.8148(4) 0.43387(19) 0.118(4) Uani 1 1 d . . .
N3A N 0.3848(5) 0.8522(3) 0.33636(17) 0.077(3) Uani 1 1 d . . .
N4A N 0.6971(4) 0.6589(2) 0.31509(13) 0.057(2) Uani 1 1 d . . .
N5A N 0.8361(5) 0.6179(3) 0.37449(15) 0.075(2) Uani 1 1 d . . .
N6A N 0.5037(5) 0.6711(3) 0.27380(16) 0.085(3) Uani 1 1 d . . .
N7A N 0.4223(4) 0.5881(3) 0.40508(13) 0.059(2) Uani 1 1 d . . .
N8A N 0.6093(5) 0.5936(4) 0.45382(18) 0.110(4) Uani 1 1 d . . .
N9A N 0.2500(5) 0.6426(3) 0.36316(17) 0.084(3) Uani 1 1 d . . .
C1A C 0.6727(6) 0.8044(4) 0.42356(19) 0.076(3) Uani 1 1 d . . .
C2A C 0.4102(5) 0.8325(4) 0.35685(19) 0.061(3) Uani 1 1 d . . .
C3A C 0.7804(7) 0.7802(5) 0.4523(3) 0.180(7) Uani 1 1 d . . .
H3A1 H 0.8319 0.7940 0.4585 0.270 Uiso 1 1 calc R . .
H3A2 H 0.7889 0.7487 0.4441 0.270 Uiso 1 1 calc R . .
H3A3 H 0.7469 0.7753 0.4664 0.270 Uiso 1 1 calc R . .
C4A C 0.3292(6) 0.8235(4) 0.31861(17) 0.096(4) Uani 1 1 d . . .
H4A1 H 0.3170 0.8428 0.3033 0.144 Uiso 1 1 calc R . .
H4A2 H 0.2798 0.8166 0.3266 0.144 Uiso 1 1 calc R . .
H4A3 H 0.3546 0.7926 0.3143 0.144 Uiso 1 1 calc R . .
C5A C 0.6622(5) 0.9114(4) 0.4124(2) 0.073(3) Uani 1 1 d . . .
C6A C 0.6415(6) 0.9210(4) 0.4373(2) 0.108(2) Uani 1 1 d . . .
H6A H 0.6258 0.8956 0.4481 0.129 Uiso 1 1 calc R . .
C7A C 0.6461(7) 0.9728(5) 0.4453(2) 0.108(2) Uani 1 1 d . . .
H7A H 0.6293 0.9815 0.4613 0.129 Uiso 1 1 calc R . .
C8A C 0.6741(7) 1.0090(4) 0.4301(3) 0.112(4) Uani 1 1 d . . .
H8A H 0.6789 1.0418 0.4360 0.135 Uiso 1 1 calc R . .
C9A C 0.6952(7) 0.9973(5) 0.4062(2) 0.108(2) Uani 1 1 d . . .
H9A H 0.7143 1.0226 0.3960 0.129 Uiso 1 1 calc R . .
C10A C 0.6893(6) 0.9488(5) 0.3967(2) 0.108(2) Uani 1 1 d . . .
H10A H 0.7031 0.9415 0.3801 0.129 Uiso 1 1 calc R . .
C11A C 0.7104(6) 0.8429(3) 0.3741(2) 0.059(3) Uani 1 1 d . . .
C12A C 0.7934(6) 0.8429(3) 0.3793(2) 0.0825(18) Uani 1 1 d . . .
H12A H 0.8149 0.8472 0.3961 0.099 Uiso 1 1 calc R . .
C13A C 0.8450(7) 0.8368(3) 0.3601(2) 0.0825(18) Uani 1 1 d . . .
H13A H 0.9008 0.8351 0.3640 0.099 Uiso 1 1 calc R . .
C14A C 0.8146(7) 0.8332(3) 0.3354(2) 0.089(3) Uani 1 1 d . . .
H14A H 0.8495 0.8315 0.3222 0.106 Uiso 1 1 calc R . .
C15A C 0.7312(6) 0.8322(3) 0.3300(2) 0.0825(18) Uani 1 1 d . . .
H15A H 0.7096 0.8277 0.3133 0.099 Uiso 1 1 calc R . .
C16A C 0.6799(6) 0.8380(3) 0.3497(2) 0.0825(18) Uani 1 1 d . . .
H16A H 0.6239 0.8384 0.3460 0.099 Uiso 1 1 calc R . .
C17A C 0.4888(5) 0.9312(4) 0.3647(2) 0.067(3) Uani 1 1 d . . .
C18A C 0.5126(6) 0.9350(4) 0.3398(2) 0.0968(19) Uani 1 1 d . . .
H18A H 0.5173 0.9068 0.3295 0.116 Uiso 1 1 calc R . .
C19A C 0.5292(6) 0.9827(4) 0.3310(2) 0.0968(19) Uani 1 1 d . . .
H19A H 0.5441 0.9862 0.3142 0.116 Uiso 1 1 calc R . .
C20A C 0.5245(6) 1.0244(4) 0.3456(3) 0.111(4) Uani 1 1 d . . .
H20A H 0.5375 1.0556 0.3391 0.133 Uiso 1 1 calc R . .
C21A C 0.5011(6) 1.0206(4) 0.3694(2) 0.0968(19) Uani 1 1 d . . .
H21A H 0.4967 1.0492 0.3794 0.116 Uiso 1 1 calc R . .
C22A C 0.4836(6) 0.9743(4) 0.3793(2) 0.0968(19) Uani 1 1 d . . .
H22A H 0.4679 0.9719 0.3960 0.116 Uiso 1 1 calc R . .
C23A C 0.4103(6) 0.8817(3) 0.40509(19) 0.065(3) Uani 1 1 d . . .
C24A C 0.4378(7) 0.8701(4) 0.4296(2) 0.107(2) Uani 1 1 d . . .
H24A H 0.4900 0.8573 0.4327 0.128 Uiso 1 1 calc R . .
C25A C 0.3886(7) 0.8773(4) 0.4500(2) 0.107(2) Uani 1 1 d . . .
H25A H 0.4092 0.8715 0.4667 0.128 Uiso 1 1 calc R . .
C26A C 0.3118(8) 0.8925(4) 0.4453(2) 0.115(4) Uani 1 1 d . . .
H26A H 0.2782 0.8964 0.4587 0.138 Uiso 1 1 calc R . .
C27A C 0.2827(7) 0.9025(4) 0.4208(2) 0.107(2) Uani 1 1 d . . .
H27A H 0.2292 0.9134 0.4180 0.128 Uiso 1 1 calc R . .
C28A C 0.3297(7) 0.8970(4) 0.4000(2) 0.107(2) Uani 1 1 d . . .
H28A H 0.3084 0.9033 0.3833 0.128 Uiso 1 1 calc R . .
C29A C 0.7901(5) 0.6490(3) 0.36198(17) 0.058(3) Uani 1 1 d . . .
C30A C 0.5545(5) 0.6912(3) 0.28931(18) 0.056(3) Uani 1 1 d . . .
C31A C 0.8715(6) 0.6301(4) 0.40012(18) 0.106(4) Uani 1 1 d . . .
H31A H 0.9038 0.6025 0.4067 0.160 Uiso 1 1 calc R . .
H31B H 0.8287 0.6365 0.4112 0.160 Uiso 1 1 calc R . .
H31C H 0.9051 0.6593 0.3993 0.160 Uiso 1 1 calc R . .
C32A C 0.4187(5) 0.6881(4) 0.2726(2) 0.118(4) Uani 1 1 d . . .
H32A H 0.3869 0.6685 0.2602 0.177 Uiso 1 1 calc R . .
H32B H 0.4161 0.7228 0.2677 0.177 Uiso 1 1 calc R . .
H32C H 0.3975 0.6842 0.2891 0.177 Uiso 1 1 calc R . .
C33A C 0.8539(5) 0.6184(4) 0.31519(17) 0.057(3) Uani 1 1 d . . .
C34A C 0.8622(6) 0.5850(4) 0.2958(2) 0.0904(19) Uani 1 1 d . . .
H34A H 0.8216 0.5617 0.2914 0.109 Uiso 1 1 calc R . .
C35A C 0.9326(6) 0.5866(4) 0.2826(2) 0.0904(19) Uani 1 1 d . . .
H35A H 0.9391 0.5633 0.2697 0.109 Uiso 1 1 calc R . .
C36A C 0.9912(7) 0.6203(5) 0.2879(2) 0.105(4) Uani 1 1 d . . .
H36A H 1.0361 0.6216 0.2780 0.127 Uiso 1 1 calc R . .
C37A C 0.9849(7) 0.6524(4) 0.3074(2) 0.0904(19) Uani 1 1 d . . .
H37A H 1.0274 0.6743 0.3119 0.109 Uiso 1 1 calc R . .
C38A C 0.9162(6) 0.6530(4) 0.3208(2) 0.0904(19) Uani 1 1 d . . .
H38A H 0.9111 0.6766 0.3337 0.109 Uiso 1 1 calc R . .
C39A C 0.7192(5) 0.5636(3) 0.33490(15) 0.057(3) Uani 1 1 d . . .
C40A C 0.7684(6) 0.5214(4) 0.34007(18) 0.0853(18) Uani 1 1 d . . .
H40A H 0.8248 0.5244 0.3418 0.102 Uiso 1 1 calc R . .
C41A C 0.7320(6) 0.4754(4) 0.34260(19) 0.0853(18) Uani 1 1 d . . .
H41A H 0.7643 0.4472 0.3458 0.102 Uiso 1 1 calc R . .
C42A C 0.6484(7) 0.4702(4) 0.34046(18) 0.092(3) Uani 1 1 d . . .
H42A H 0.6244 0.4390 0.3422 0.110 Uiso 1 1 calc R . .
C43A C 0.6020(6) 0.5119(4) 0.33579(18) 0.0853(18) Uani 1 1 d . . .
H43A H 0.5457 0.5088 0.3346 0.102 Uiso 1 1 calc R . .
C44A C 0.6359(6) 0.5585(4) 0.33272(18) 0.0853(18) Uani 1 1 d . . .
H44A H 0.6028 0.5862 0.3292 0.102 Uiso 1 1 calc R . .
C45A C 0.6607(6) 0.6213(4) 0.26510(19) 0.070(3) Uani 1 1 d . . .
C46A C 0.6150(7) 0.5791(5) 0.2688(2) 0.108(2) Uani 1 1 d . . .
H46A H 0.5812 0.5766 0.2823 0.130 Uiso 1 1 calc R . .
C47A C 0.6221(7) 0.5406(5) 0.2515(2) 0.108(2) Uani 1 1 d . . .
H47A H 0.5922 0.5116 0.2537 0.130 Uiso 1 1 calc R . .
C48A C 0.6720(8) 0.5426(5) 0.2306(3) 0.129(5) Uani 1 1 d . . .
H48A H 0.6767 0.5159 0.2193 0.155 Uiso 1 1 calc R . .
C49A C 0.7114(7) 0.5856(5) 0.2284(2) 0.108(2) Uani 1 1 d . . .
H49A H 0.7439 0.5889 0.2146 0.130 Uiso 1 1 calc R . .
C50A C 0.7079(7) 0.6251(5) 0.2446(2) 0.108(2) Uani 1 1 d . . .
H50A H 0.7370 0.6543 0.2419 0.130 Uiso 1 1 calc R . .
C51A C 0.7060(5) 0.7233(3) 0.27329(17) 0.061(3) Uani 1 1 d . . .
C52A C 0.6661(6) 0.7477(4) 0.25336(19) 0.0946(18) Uani 1 1 d . . .
H52A H 0.6149 0.7369 0.2471 0.113 Uiso 1 1 calc R . .
C53A C 0.7021(6) 0.7893(4) 0.2423(2) 0.0946(18) Uani 1 1 d . . .
H53A H 0.6753 0.8058 0.2286 0.113 Uiso 1 1 calc R . .
C54A C 0.7780(7) 0.8056(4) 0.2521(2) 0.094(4) Uani 1 1 d . . .
H54A H 0.8025 0.8336 0.2454 0.113 Uiso 1 1 calc R . .
C55A C 0.8152(6) 0.7793(4) 0.2716(2) 0.0946(18) Uani 1 1 d . . .
H55A H 0.8673 0.7890 0.2776 0.113 Uiso 1 1 calc R . .
C56A C 0.7818(6) 0.7398(4) 0.2831(2) 0.0946(18) Uani 1 1 d . . .
H56A H 0.8087 0.7241 0.2971 0.113 Uiso 1 1 calc R . .
C57A C 0.5747(7) 0.5959(4) 0.4317(2) 0.078(3) Uani 1 1 d . . .
C58A C 0.3176(6) 0.6213(4) 0.36465(19) 0.067(3) Uani 1 1 d . . .
C59A C 0.6995(6) 0.5977(5) 0.4578(2) 0.173(7) Uani 1 1 d . . .
H59A H 0.7148 0.5996 0.4758 0.259 Uiso 1 1 calc R . .
H59B H 0.7175 0.6273 0.4495 0.259 Uiso 1 1 calc R . .
H59C H 0.7242 0.5687 0.4507 0.259 Uiso 1 1 calc R . .
C60A C 0.2243(6) 0.6774(4) 0.3418(2) 0.120(4) Uani 1 1 d . . .
H60A H 0.1698 0.6888 0.3438 0.180 Uiso 1 1 calc R . .
H60B H 0.2261 0.6602 0.3257 0.180 Uiso 1 1 calc R . .
H60C H 0.2604 0.7057 0.3421 0.180 Uiso 1 1 calc R . .
C61A C 0.4336(7) 0.6531(5) 0.4451(2) 0.106(4) Uani 1 1 d . . .
C62A C 0.3908(9) 0.6865(5) 0.4308(3) 0.143(3) Uani 1 1 d . . .
H62A H 0.3748 0.6794 0.4138 0.171 Uiso 1 1 calc R . .
C63A C 0.3702(9) 0.7316(5) 0.4412(3) 0.143(3) Uani 1 1 d . . .
H63A H 0.3413 0.7548 0.4309 0.171 Uiso 1 1 calc R . .
C64A C 0.3902(9) 0.7428(5) 0.4652(3) 0.151(6) Uani 1 1 d . . .
H64A H 0.3714 0.7724 0.4720 0.181 Uiso 1 1 calc R . .
C65A C 0.4389(8) 0.7110(5) 0.4804(3) 0.143(3) Uani 1 1 d . . .
H65A H 0.4574 0.7203 0.4969 0.171 Uiso 1 1 calc R . .
C66A C 0.4607(8) 0.6630(5) 0.4702(3) 0.143(3) Uani 1 1 d . . .
H66A H 0.4914 0.6398 0.4800 0.171 Uiso 1 1 calc R . .
C67A C 0.4438(5) 0.5451(4) 0.45430(17) 0.062(3) Uani 1 1 d . . .
C68A C 0.4838(6) 0.5003(4) 0.4524(2) 0.0874(18) Uani 1 1 d . . .
H68A H 0.5219 0.4960 0.4403 0.105 Uiso 1 1 calc R . .
C69A C 0.4673(6) 0.4629(4) 0.4684(2) 0.0874(18) Uani 1 1 d . . .
H69A H 0.4955 0.4330 0.4671 0.105 Uiso 1 1 calc R . .
C70A C 0.4122(7) 0.4662(4) 0.48606(19) 0.089(4) Uani 1 1 d . . .
H70A H 0.4029 0.4395 0.4969 0.106 Uiso 1 1 calc R . .
C71A C 0.3707(6) 0.5096(4) 0.4875(2) 0.0874(18) Uani 1 1 d . . .
H71A H 0.3319 0.5127 0.4994 0.105 Uiso 1 1 calc R . .
C72A C 0.3848(6) 0.5496(4) 0.47164(19) 0.0874(18) Uani 1 1 d . . .
H72A H 0.3550 0.5790 0.4726 0.105 Uiso 1 1 calc R . .
C73A C 0.2564(5) 0.5753(4) 0.41169(18) 0.073(3) Uani 1 1 d . . .
C74A C 0.2152(6) 0.6183(4) 0.4182(2) 0.098(2) Uani 1 1 d . . .
H74A H 0.2251 0.6490 0.4106 0.117 Uiso 1 1 calc R . .
C75A C 0.1580(6) 0.6137(4) 0.4368(2) 0.098(2) Uani 1 1 d . . .
H75A H 0.1299 0.6420 0.4415 0.117 Uiso 1 1 calc R . .
C76A C 0.1425(6) 0.5689(5) 0.4480(2) 0.112(4) Uani 1 1 d . . .
H76A H 0.1032 0.5666 0.4598 0.134 Uiso 1 1 calc R . .
C77A C 0.1853(6) 0.5273(4) 0.4416(2) 0.098(2) Uani 1 1 d . . .
H77A H 0.1763 0.4970 0.4497 0.117 Uiso 1 1 calc R . .
C78A C 0.2415(6) 0.5299(4) 0.4234(2) 0.098(2) Uani 1 1 d . . .
H78A H 0.2694 0.5012 0.4189 0.117 Uiso 1 1 calc R . .
C79A C 0.3371(6) 0.5204(3) 0.37352(18) 0.065(3) Uani 1 1 d . . .
C80A C 0.4052(6) 0.4899(4) 0.3742(2) 0.0873(17) Uani 1 1 d . . .
H80A H 0.4506 0.4974 0.3851 0.105 Uiso 1 1 calc R . .
C81A C 0.4053(6) 0.4485(4) 0.3585(2) 0.0873(17) Uani 1 1 d . . .
H81A H 0.4505 0.4275 0.3592 0.105 Uiso 1 1 calc R . .
C82A C 0.3371(7) 0.4376(4) 0.3415(2) 0.096(4) Uani 1 1 d . . .
H82A H 0.3380 0.4107 0.3302 0.116 Uiso 1 1 calc R . .
C83A C 0.2710(6) 0.4670(4) 0.3419(2) 0.0873(17) Uani 1 1 d . . .
H83A H 0.2248 0.4592 0.3314 0.105 Uiso 1 1 calc R . .
C84A C 0.2707(6) 0.5077(4) 0.3573(2) 0.0873(17) Uani 1 1 d . . .
H84A H 0.2244 0.5277 0.3569 0.105 Uiso 1 1 calc R . .
Ag5B Ag 0.08466(4) 0.21446(3) 0.339905(15) 0.0793(3) Uani 1 1 d . . .
Ag4B Ag -0.08854(5) 0.19164(3) 0.397467(16) 0.0861(3) Uani 1 1 d . . .
Ag1B Ag -0.10505(4) 0.22777(3) 0.340573(14) 0.0752(3) Uani 1 1 d . . .
Ag2B Ag 0.03615(4) 0.12097(3) 0.369054(15) 0.0768(3) Uani 1 1 d . . .
Ag3B Ag 0.06716(4) 0.25537(3) 0.396472(15) 0.0768(3) Uani 1 1 d . . .
S1B S -0.01692(14) 0.24651(9) 0.30712(5) 0.0692(8) Uani 1 1 d . . .
S2B S -0.21038(14) 0.20896(9) 0.36822(5) 0.0643(7) Uani 1 1 d . . .
S3B S 0.13402(16) 0.12679(10) 0.33754(5) 0.0741(8) Uani 1 1 d . . .
S4B S -0.05602(14) 0.10023(9) 0.40026(5) 0.0713(8) Uani 1 1 d . . .
S5B S 0.16815(14) 0.27346(10) 0.36689(5) 0.0706(8) Uani 1 1 d . . .
S6B S -0.02470(14) 0.24866(9) 0.42947(5) 0.0705(8) Uani 1 1 d . . .
P1B P -0.14706(14) 0.17504(10) 0.28434(5) 0.0603(7) Uani 1 1 d . . .
P2B P -0.22569(14) 0.12318(10) 0.32694(5) 0.0557(7) Uani 1 1 d . . .
P3B P 0.22305(16) 0.08050(10) 0.38531(5) 0.0654(8) Uani 1 1 d . . .
P4B P 0.11959(15) 0.09990(10) 0.42866(5) 0.0681(8) Uani 1 1 d . . .
P5B P 0.09250(15) 0.37305(10) 0.38079(5) 0.0594(7) Uani 1 1 d . . .
P6B P -0.06816(15) 0.35134(9) 0.40215(5) 0.0583(7) Uani 1 1 d . . .
N1B N -0.1671(4) 0.1582(2) 0.31210(12) 0.054(2) Uani 1 1 d . . .
N2B N 0.0025(5) 0.1748(3) 0.27029(15) 0.077(3) Uani 1 1 d . . .
N3B N -0.2803(5) 0.1171(3) 0.37136(15) 0.077(3) Uani 1 1 d . . .
N5B N 0.2920(5) 0.1430(3) 0.35524(18) 0.091(3) Uani 1 1 d . . .
N4B N 0.1466(4) 0.0915(3) 0.40079(13) 0.062(2) Uani 1 1 d . . .
N6B N -0.0112(5) 0.0959(3) 0.45131(17) 0.100(3) Uani 1 1 d . . .
N7B N 0.0175(4) 0.3443(2) 0.39091(13) 0.061(2) Uani 1 1 d . . .
N8B N 0.1524(5) 0.3555(3) 0.33608(17) 0.072(3) Uani 1 1 d . . .
N9B N -0.1411(5) 0.3143(3) 0.43914(19) 0.110(4) Uani 1 1 d . . .
C1B C -0.0416(5) 0.1955(3) 0.28538(18) 0.057(3) Uani 1 1 d . . .
C2B C -0.2387(5) 0.1480(4) 0.35927(17) 0.059(3) Uani 1 1 d . . .
C3B C 0.0868(5) 0.1913(4) 0.26857(19) 0.113(4) Uani 1 1 d . . .
H3B1 H 0.1119 0.1716 0.2560 0.169 Uiso 1 1 calc R . .
H3B2 H 0.1163 0.1872 0.2849 0.169 Uiso 1 1 calc R . .
H3B3 H 0.0874 0.2260 0.2637 0.169 Uiso 1 1 calc R . .
C4B C -0.3042(6) 0.1312(4) 0.39691(18) 0.110(4) Uani 1 1 d . . .
H4B1 H -0.3344 0.1043 0.4039 0.165 Uiso 1 1 calc R . .
H4B2 H -0.3375 0.1607 0.3956 0.165 Uiso 1 1 calc R . .
H4B3 H -0.2564 0.1377 0.4080 0.165 Uiso 1 1 calc R . .
C5B C -0.1616(6) 0.1266(4) 0.26069(18) 0.070(3) Uani 1 1 d . . .
C6B C -0.2109(7) 0.1329(5) 0.2392(2) 0.114(2) Uani 1 1 d . . .
H6B H -0.2368 0.1634 0.2360 0.136 Uiso 1 1 calc R . .
C7B C -0.2226(7) 0.0940(5) 0.2221(2) 0.114(2) Uani 1 1 d . . .
H7B H -0.2576 0.0983 0.2075 0.136 Uiso 1 1 calc R . .
C8B C -0.1837(8) 0.0490(5) 0.2261(3) 0.142(5) Uani 1 1 d . . .
H8B H -0.1937 0.0224 0.2149 0.170 Uiso 1 1 calc R . .
C9B C -0.1294(7) 0.0443(5) 0.2472(2) 0.114(2) Uani 1 1 d . . .
H9B H -0.1004 0.0146 0.2498 0.136 Uiso 1 1 calc R . .
C10B C -0.1175(7) 0.0829(5) 0.2645(2) 0.114(2) Uani 1 1 d . . .
H10B H -0.0801 0.0796 0.2785 0.136 Uiso 1 1 calc R . .
C11B C -0.2043(6) 0.2271(4) 0.27301(17) 0.069(3) Uani 1 1 d . . .
C12B C -0.1751(6) 0.2557(4) 0.2537(2) 0.102(2) Uani 1 1 d . . .
H12B H -0.1267 0.2468 0.2467 0.122 Uiso 1 1 calc R . .
C13B C -0.2173(6) 0.2972(4) 0.2447(2) 0.102(2) Uani 1 1 d . . .
H13B H -0.1988 0.3158 0.2312 0.122 Uiso 1 1 calc R . .
C14B C -0.2887(7) 0.3113(4) 0.2560(2) 0.107(4) Uani 1 1 d . . .
H14B H -0.3162 0.3405 0.2510 0.128 Uiso 1 1 calc R . .
C15B C -0.3161(7) 0.2822(5) 0.2740(2) 0.102(2) Uani 1 1 d . . .
H15B H -0.3656 0.2901 0.2805 0.122 Uiso 1 1 calc R . .
C16B C -0.2744(6) 0.2406(4) 0.2836(2) 0.102(2) Uani 1 1 d . . .
H16B H -0.2938 0.2222 0.2970 0.122 Uiso 1 1 calc R . .
C17B C -0.3260(5) 0.1181(3) 0.31165(18) 0.059(3) Uani 1 1 d . . .
C18B C -0.3427(6) 0.0867(4) 0.29155(19) 0.0862(18) Uani 1 1 d . . .
H18B H -0.3031 0.0649 0.2863 0.103 Uiso 1 1 calc R . .
C19B C -0.4212(6) 0.0878(4) 0.27872(19) 0.0862(18) Uani 1 1 d . . .
H19B H -0.4346 0.0657 0.2654 0.103 Uiso 1 1 calc R . .
C20B C -0.4778(6) 0.1221(5) 0.2862(2) 0.103(4) Uani 1 1 d . . .
H20B H -0.5284 0.1242 0.2772 0.124 Uiso 1 1 calc R . .
C21B C -0.4608(7) 0.1517(4) 0.3059(2) 0.0862(18) Uani 1 1 d . . .
H21B H -0.5004 0.1734 0.3112 0.103 Uiso 1 1 calc R . .
C22B C -0.3854(6) 0.1508(4) 0.31867(19) 0.0862(18) Uani 1 1 d . . .
H22B H -0.3739 0.1727 0.3323 0.103 Uiso 1 1 calc R . .
C23B C -0.1819(6) 0.0624(3) 0.33043(15) 0.057(3) Uani 1 1 d . . .
C24B C -0.2289(6) 0.0203(4) 0.33475(18) 0.0876(18) Uani 1 1 d . . .
H24B H -0.2845 0.0234 0.3363 0.105 Uiso 1 1 calc R . .
C25B C -0.1912(7) -0.0268(4) 0.33672(19) 0.0876(18) Uani 1 1 d . . .
H25B H -0.2218 -0.0554 0.3393 0.105 Uiso 1 1 calc R . .
C26B C -0.1077(7) -0.0303(4) 0.33469(19) 0.100(4) Uani 1 1 d . . .
H26B H -0.0816 -0.0612 0.3363 0.119 Uiso 1 1 calc R . .
C27B C -0.0658(7) 0.0104(4) 0.33047(19) 0.0876(18) Uani 1 1 d . . .
H27B H -0.0105 0.0072 0.3284 0.105 Uiso 1 1 calc R . .
C28B C -0.0996(6) 0.0575(4) 0.32889(18) 0.0876(18) Uani 1 1 d . . .
H28B H -0.0672 0.0855 0.3268 0.105 Uiso 1 1 calc R . .
C29B C 0.2239(6) 0.1234(4) 0.3584(2) 0.081(4) Uani 1 1 d . . .
C30B C 0.0091(6) 0.0976(3) 0.42870(19) 0.064(3) Uani 1 1 d . . .
C31B C 0.3026(6) 0.1757(4) 0.3328(2) 0.131(5) Uani 1 1 d . . .
H31D H 0.3576 0.1876 0.3334 0.196 Uiso 1 1 calc R . .
H31E H 0.2661 0.2037 0.3332 0.196 Uiso 1 1 calc R . .
H31F H 0.2908 0.1570 0.3174 0.196 Uiso 1 1 calc R . .
C32B C -0.0980(6) 0.0979(4) 0.4561(2) 0.135(5) Uani 1 1 d . . .
H32D H -0.1039 0.0973 0.4742 0.202 Uiso 1 1 calc R . .
H32E H -0.1255 0.0696 0.4482 0.202 Uiso 1 1 calc R . .
H32F H -0.1213 0.1283 0.4489 0.202 Uiso 1 1 calc R . .
C33B C 0.3169(5) 0.0781(4) 0.40484(19) 0.075(3) Uani 1 1 d . . .
C34B C 0.3339(7) 0.0349(5) 0.4178(2) 0.118(2) Uani 1 1 d . . .
H34B H 0.3002 0.0072 0.4153 0.141 Uiso 1 1 calc R . .
C35B C 0.4010(7) 0.0329(5) 0.4343(3) 0.118(2) Uani 1 1 d . . .
H35B H 0.4125 0.0024 0.4423 0.141 Uiso 1 1 calc R . .
C36B C 0.4521(7) 0.0709(6) 0.4403(2) 0.134(5) Uani 1 1 d . . .
H36B H 0.4963 0.0681 0.4524 0.161 Uiso 1 1 calc R . .
C37B C 0.4329(7) 0.1149(5) 0.4269(2) 0.118(2) Uani 1 1 d . . .
H37B H 0.4672 0.1423 0.4295 0.141 Uiso 1 1 calc R . .
C38B C 0.3632(6) 0.1201(5) 0.4091(2) 0.118(2) Uani 1 1 d . . .
H38B H 0.3503 0.1503 0.4010 0.141 Uiso 1 1 calc R . .
C39B C 0.2147(6) 0.0228(3) 0.36931(18) 0.064(3) Uani 1 1 d . . .
C40B C 0.2735(6) 0.0098(4) 0.3529(2) 0.0981(19) Uani 1 1 d . . .
H40B H 0.3174 0.0312 0.3512 0.118 Uiso 1 1 calc R . .
C41B C 0.2688(6) -0.0340(4) 0.3390(2) 0.0981(19) Uani 1 1 d . . .
H41B H 0.3101 -0.0429 0.3287 0.118 Uiso 1 1 calc R . .
C42B C 0.2017(8) -0.0646(4) 0.3406(2) 0.110(4) Uani 1 1 d . . .
H42B H 0.1962 -0.0934 0.3306 0.133 Uiso 1 1 calc R . .
C43B C 0.1422(6) -0.0526(4) 0.3573(2) 0.0981(19) Uani 1 1 d . . .
H43B H 0.0985 -0.0740 0.3590 0.118 Uiso 1 1 calc R . .
C44B C 0.1486(6) -0.0080(4) 0.3713(2) 0.0981(19) Uani 1 1 d . . .
H44B H 0.1081 0.0008 0.3820 0.118 Uiso 1 1 calc R . .
C45B C 0.1573(6) 0.0547(4) 0.45149(19) 0.077(3) Uani 1 1 d . . .
C46B C 0.2255(7) 0.0652(4) 0.4673(2) 0.109(2) Uani 1 1 d . . .
H46B H 0.2496 0.0967 0.4670 0.131 Uiso 1 1 calc R . .
C47B C 0.2575(7) 0.0290(5) 0.4835(2) 0.109(2) Uani 1 1 d . . .
H47B H 0.3056 0.0359 0.4932 0.131 Uiso 1 1 calc R . .
C48B C 0.2231(9) -0.0158(5) 0.4860(2) 0.124(5) Uani 1 1 d . . .
H48B H 0.2434 -0.0393 0.4979 0.148 Uiso 1 1 calc R . .
C49B C 0.1565(7) -0.0244(5) 0.4700(2) 0.109(2) Uani 1 1 d . . .
H49B H 0.1320 -0.0557 0.4711 0.131 Uiso 1 1 calc R . .
C50B C 0.1219(7) 0.0085(5) 0.4524(2) 0.109(2) Uani 1 1 d . . .
H50B H 0.0767 -0.0001 0.4416 0.131 Uiso 1 1 calc R . .
C51B C 0.1492(6) 0.1604(4) 0.4409(2) 0.078(3) Uani 1 1 d . . .
C52B C 0.1228(7) 0.1742(4) 0.4645(2) 0.105(2) Uani 1 1 d . . .
H52B H 0.0898 0.1534 0.4736 0.126 Uiso 1 1 calc R . .
C53B C 0.1487(7) 0.2215(5) 0.4740(2) 0.105(2) Uani 1 1 d . . .
H53B H 0.1315 0.2318 0.4897 0.126 Uiso 1 1 calc R . .
C54B C 0.1959(7) 0.2515(5) 0.4619(3) 0.131(5) Uani 1 1 d . . .
H54B H 0.2140 0.2817 0.4691 0.157 Uiso 1 1 calc R . .
C55B C 0.2183(7) 0.2365(5) 0.4376(2) 0.105(2) Uani 1 1 d . . .
H55B H 0.2487 0.2584 0.4283 0.126 Uiso 1 1 calc R . .
C56B C 0.1967(7) 0.1902(5) 0.4271(2) 0.105(2) Uani 1 1 d . . .
H56B H 0.2140 0.1801 0.4114 0.126 Uiso 1 1 calc R . .
C57B C 0.1379(5) 0.3343(4) 0.35636(19) 0.061(3) Uani 1 1 d . . .
C58B C -0.0841(6) 0.3037(3) 0.42621(18) 0.064(3) Uani 1 1 d . . .
C59B C 0.1944(6) 0.3283(4) 0.31643(19) 0.107(4) Uani 1 1 d . . .
H59D H 0.2007 0.3499 0.3020 0.161 Uiso 1 1 calc R . .
H59E H 0.1630 0.2995 0.3110 0.161 Uiso 1 1 calc R . .
H59F H 0.2471 0.3178 0.3235 0.161 Uiso 1 1 calc R . .
C60B C -0.1665(7) 0.2804(4) 0.4593(3) 0.172(6) Uani 1 1 d . . .
H60D H -0.2083 0.2962 0.4684 0.259 Uiso 1 1 calc R . .
H60E H -0.1206 0.2731 0.4711 0.259 Uiso 1 1 calc R . .
H60F H -0.1872 0.2499 0.4517 0.259 Uiso 1 1 calc R . .
C61B C 0.1728(6) 0.3803(3) 0.40520(19) 0.065(3) Uani 1 1 d . . .
C62B C 0.1597(7) 0.3756(4) 0.4307(2) 0.099(2) Uani 1 1 d . . .
H62B H 0.1078 0.3683 0.4356 0.119 Uiso 1 1 calc R . .
C63B C 0.2215(7) 0.3816(4) 0.4490(2) 0.099(2) Uani 1 1 d . . .
H63B H 0.2107 0.3803 0.4661 0.119 Uiso 1 1 calc R . .
C64B C 0.2975(8) 0.3892(4) 0.4428(2) 0.114(4) Uani 1 1 d . . .
H64B H 0.3398 0.3931 0.4553 0.137 Uiso 1 1 calc R . .
C65B C 0.3117(7) 0.3913(4) 0.4171(2) 0.099(2) Uani 1 1 d . . .
H65B H 0.3648 0.3960 0.4126 0.119 Uiso 1 1 calc R . .
C66B C 0.2509(6) 0.3866(4) 0.3978(2) 0.099(2) Uani 1 1 d . . .
H66B H 0.2619 0.3876 0.3807 0.119 Uiso 1 1 calc R . .
C67B C 0.0677(5) 0.4339(4) 0.3688(2) 0.070(3) Uani 1 1 d . . .
C68B C 0.0313(6) 0.4414(4) 0.3445(2) 0.0986(19) Uani 1 1 d . . .
H68B H 0.0221 0.4140 0.3336 0.118 Uiso 1 1 calc R . .
C69B C 0.0084(6) 0.4883(4) 0.3360(2) 0.0986(19) Uani 1 1 d . . .
H69B H -0.0162 0.4924 0.3196 0.118 Uiso 1 1 calc R . .
C70B C 0.0215(6) 0.5286(4) 0.3513(3) 0.112(4) Uani 1 1 d . . .
H70B H 0.0072 0.5604 0.3454 0.134 Uiso 1 1 calc R . .
C71B C 0.0555(6) 0.5225(4) 0.3754(2) 0.0986(19) Uani 1 1 d . . .
H71B H 0.0627 0.5501 0.3861 0.118 Uiso 1 1 calc R . .
C72B C 0.0797(6) 0.4753(4) 0.3841(2) 0.0986(19) Uani 1 1 d . . .
H72B H 0.1045 0.4717 0.4005 0.118 Uiso 1 1 calc R . .
C73B C -0.0808(5) 0.4109(3) 0.4165(2) 0.059(3) Uani 1 1 d . . .
C74B C -0.0513(6) 0.4204(4) 0.4417(2) 0.0940(18) Uani 1 1 d . . .
H74B H -0.0296 0.3943 0.4517 0.113 Uiso 1 1 calc R . .
C75B C -0.0538(6) 0.4678(4) 0.4518(2) 0.0940(18) Uani 1 1 d . . .
H75B H -0.0324 0.4745 0.4684 0.113 Uiso 1 1 calc R . .
C76B C -0.0894(6) 0.5055(4) 0.4364(2) 0.102(4) Uani 1 1 d . . .
H76B H -0.0927 0.5377 0.4430 0.122 Uiso 1 1 calc R . .
C77B C -0.1193(6) 0.4966(4) 0.4121(2) 0.0940(18) Uani 1 1 d . . .
H77B H -0.1432 0.5226 0.4023 0.113 Uiso 1 1 calc R . .
C78B C -0.1147(6) 0.4503(4) 0.4019(2) 0.0940(18) Uani 1 1 d . . .
H78B H -0.1343 0.4447 0.3850 0.113 Uiso 1 1 calc R . .
C79B C -0.1464(6) 0.3435(3) 0.3768(2) 0.062(3) Uani 1 1 d . . .
C80B C -0.2266(6) 0.3425(3) 0.3831(2) 0.0804(18) Uani 1 1 d . . .
H80B H -0.2400 0.3448 0.4000 0.096 Uiso 1 1 calc R . .
C81B C -0.2863(7) 0.3379(3) 0.3630(2) 0.0804(18) Uani 1 1 d . . .
H81B H -0.3405 0.3376 0.3669 0.096 Uiso 1 1 calc R . .
C82B C -0.2698(7) 0.3338(3) 0.3382(2) 0.088(3) Uani 1 1 d . . .
H82B H -0.3108 0.3302 0.3252 0.106 Uiso 1 1 calc R . .
C83B C -0.1903(6) 0.3350(3) 0.3332(2) 0.0804(18) Uani 1 1 d . . .
H83B H -0.1770 0.3322 0.3163 0.096 Uiso 1 1 calc R . .
C84B C -0.1285(6) 0.3404(3) 0.3521(2) 0.0804(18) Uani 1 1 d . . .
H84B H -0.0747 0.3418 0.3478 0.096 Uiso 1 1 calc R . .
P13 P 0.6655(3) 0.15165(18) 0.47350(8) 0.0998(12) Uani 1 1 d . . .
F1 F 0.6486(9) 0.0978(4) 0.4793(3) 0.299(7) Uani 1 1 d . . .
F2 F 0.7382(5) 0.1434(8) 0.46043(19) 0.369(11) Uani 1 1 d . . .
F3 F 0.7161(6) 0.1532(4) 0.49899(14) 0.218(4) Uani 1 1 d . . .
F4 F 0.6808(9) 0.2024(5) 0.4707(3) 0.327(8) Uani 1 1 d . . .
F5 F 0.5900(6) 0.1596(4) 0.48607(16) 0.217(4) Uani 1 1 d . . .
F6 F 0.6151(4) 0.1443(4) 0.44866(14) 0.208(4) Uani 1 1 d . . .
P14 P 0.4748(4) 0.3059(2) 0.32260(18) 0.199(3) Uani 1 1 d . . .
F7 F 0.5270(7) 0.3523(6) 0.3221(6) 0.497(18) Uani 1 1 d . . .
F8 F 0.4510(17) 0.3214(9) 0.3474(3) 0.501(19) Uani 1 1 d . . .
F9 F 0.4064(5) 0.3431(4) 0.3098(2) 0.257(6) Uani 1 1 d . . .
F10 F 0.4223(6) 0.2633(5) 0.3208(4) 0.336(9) Uani 1 1 d . . .
F11 F 0.4969(10) 0.2935(7) 0.2963(4) 0.391(11) Uani 1 1 d . . .
F12 F 0.5489(6) 0.2721(4) 0.3326(3) 0.330(8) Uani 1 1 d . . .
P15 P 0.0552(3) 0.80757(18) 0.31488(10) 0.1214(13) Uani 1 1 d . . .
F13 F 0.0793(11) 0.8270(6) 0.34052(17) 0.350(10) Uani 1 1 d . . .
F14 F 0.1180(4) 0.8444(3) 0.30323(13) 0.140(3) Uani 1 1 d . . .
F15 F 0.1155(5) 0.7665(4) 0.3155(2) 0.236(5) Uani 1 1 d . . .
F16 F -0.0067(6) 0.8500(4) 0.3111(3) 0.256(6) Uani 1 1 d . . .
F17 F -0.0120(4) 0.7747(3) 0.32517(16) 0.181(3) Uani 1 1 d . . .
F18 F 0.0298(5) 0.7902(4) 0.28814(19) 0.215(4) Uani 1 1 d . . .
P16 P 0.0688(3) 0.3601(2) 0.51194(9) 0.1276(14) Uani 1 1 d . . .
F19 F -0.0102(6) 0.3791(7) 0.5109(2) 0.387(11) Uani 1 1 d . . .
F20 F 0.0771(8) 0.3694(4) 0.53994(15) 0.292(7) Uani 1 1 d . . .
F21 F 0.1047(9) 0.4085(4) 0.5068(3) 0.294(7) Uani 1 1 d . . .
F22 F 0.1574(7) 0.3418(5) 0.5102(2) 0.244(5) Uani 1 1 d . . .
F23 F 0.0601(5) 0.3482(3) 0.48303(14) 0.188(4) Uani 1 1 d . . .
F24 F 0.0598(8) 0.3044(4) 0.51733(19) 0.247(5) Uani 1 1 d . . .
C1D C 0.9338(6) 0.9166(4) 0.45195(14) 0.153(6) Uiso 0.80 1 d PGD . .
C2D C 0.9865(6) 0.8843(3) 0.4405(2) 0.125(5) Uiso 0.80 1 d PGD . .
C3D C 1.0030(5) 0.8915(3) 0.4150(2) 0.137(6) Uiso 0.80 1 d PG . .
C4D C 0.9666(6) 0.9308(4) 0.40108(14) 0.117(5) Uiso 0.80 1 d PG . .
C5D C 0.9138(6) 0.9630(3) 0.4126(2) 0.115(5) Uiso 0.80 1 d PG . .
C6D C 0.8974(5) 0.9559(3) 0.4380(2) 0.125(5) Uiso 0.80 1 d PGD . .
C7D C 0.9177(13) 0.9107(8) 0.4782(2) 0.267(11) Uiso 0.80 1 d PD . .
C1C C 0.1726(6) 0.9641(4) 0.2457(3) 0.197(8) Uiso 0.80 1 d PG . .
C2C C 0.1538(7) 0.9348(5) 0.2241(2) 0.181(7) Uiso 0.80 1 d PG . .
C3C C 0.0822(9) 0.9070(4) 0.22209(18) 0.157(7) Uiso 0.80 1 d PGD . .
C4C C 0.0294(6) 0.9086(4) 0.2417(3) 0.174(7) Uiso 0.80 1 d PGD . .
C5C C 0.0483(7) 0.9379(5) 0.26323(19) 0.158(6) Uiso 0.80 1 d PGD . .
C6C C 0.1198(9) 0.9656(4) 0.2652(2) 0.205(8) Uiso 0.80 1 d PG . .
C7C C -0.0452(11) 0.8820(10) 0.2395(5) 0.350(15) Uiso 0.80 1 d PD . .
C1G C 0.1140(8) 0.7628(4) 0.44590(18) 0.176(7) Uiso 0.80 1 d PGD . .
C2G C 0.1706(5) 0.7804(4) 0.4296(3) 0.165(7) Uiso 0.80 1 d PGD . .
C3G C 0.1534(8) 0.7786(4) 0.4032(3) 0.159(6) Uiso 0.80 1 d PG . .
C4G C 0.0796(9) 0.7593(5) 0.39315(18) 0.209(9) Uiso 0.80 1 d PG . .
C5G C 0.0230(6) 0.7417(4) 0.4095(3) 0.214(9) Uiso 0.80 1 d PG . .
C6G C 0.0402(6) 0.7434(4) 0.4358(3) 0.157(6) Uiso 0.80 1 d PGD . .
C7G C 0.1385(12) 0.7648(9) 0.4727(2) 0.289(12) Uiso 0.80 1 d PD . .
C1E C 0.6916(5) 0.4004(4) 0.45442(16) 0.148(6) Uiso 0.80 1 d PGD . .
C2E C 0.6366(7) 0.3615(3) 0.4496(2) 0.129(5) Uiso 0.80 1 d PGD . .
C3E C 0.5848(6) 0.3618(4) 0.4275(2) 0.179(7) Uiso 0.80 1 d PG . .
C4E C 0.5879(6) 0.4011(5) 0.41015(17) 0.141(6) Uiso 0.80 1 d PG . .
C5E C 0.6429(7) 0.4400(4) 0.41493(19) 0.139(6) Uiso 0.80 1 d PG . .
C6E C 0.6948(6) 0.4397(3) 0.4371(2) 0.125(5) Uiso 0.80 1 d PGD . .
C7E C 0.7463(11) 0.3987(8) 0.4773(3) 0.261(11) Uiso 0.80 1 d PD . .
C1F C 0.4689(7) 0.4227(6) 0.2658(3) 0.178(7) Uiso 0.80 1 d PGD . .
C2F C 0.4133(11) 0.4581(5) 0.2732(2) 0.237(10) Uiso 0.80 1 d PG . .
C3F C 0.3437(9) 0.4682(5) 0.2575(4) 0.244(10) Uiso 0.80 1 d PG . .
C4F C 0.3298(7) 0.4429(6) 0.2344(3) 0.233(10) Uiso 0.80 1 d PG . .
C5F C 0.3854(10) 0.4075(5) 0.2270(2) 0.186(8) Uiso 0.80 1 d PGD . .
C6F C 0.4550(8) 0.3974(4) 0.2427(3) 0.218(9) Uiso 0.80 1 d PGD . .
C7F C 0.5222(14) 0.3729(13) 0.2324(6) 0.46(2) Uiso 0.80 1 d PD . .
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
Ag5A S1A 2.461(3) . ?
Ag5A S5A 2.468(3) . ?
Ag5A S3A 2.489(3) . ?
Ag5A Ag1A 3.0539(17) . ?
Ag5A Ag2A 3.1092(12) . ?
Ag5A Ag3A 3.2386(16) . ?
Ag4A S4A 2.459(3) . ?
Ag4A S2A 2.474(3) . ?
Ag4A S6A 2.486(3) . ?
Ag4A Ag3A 3.0453(14) . ?
Ag4A Ag1A 3.1574(12) . ?
Ag4A Ag2A 3.220(2) . ?
Ag1A S1A 2.410(3) . ?
Ag1A S2A 2.412(3) . ?
Ag1A N1A 2.523(6) . ?
Ag2A S3A 2.402(3) . ?
Ag2A S4A 2.415(3) . ?
Ag2A N4A 2.524(6) . ?
Ag3A S5A 2.387(3) . ?
Ag3A S6A 2.408(3) . ?
Ag3A N7A 2.484(6) . ?
S1A C1A 1.765(10) . ?
S2A C2A 1.793(10) . ?
S3A C29A 1.760(9) . ?
S4A C30A 1.782(9) . ?
S5A C57A 1.784(10) . ?
S6A C58A 1.793(10) . ?
P1A N1A 1.572(6) . ?
P1A C11A 1.772(9) . ?
P1A C5A 1.782(10) . ?
P1A C1A 1.826(10) . ?
P2A N1A 1.595(6) . ?
P2A C23A 1.763(9) . ?
P2A C17A 1.788(9) . ?
P2A C2A 1.841(10) . ?
P3A N4A 1.595(7) . ?
P3A C33A 1.765(9) . ?
P3A C39A 1.768(9) . ?
P3A C29A 1.823(9) . ?
P4A N4A 1.575(7) . ?
P4A C51A 1.762(9) . ?
P4A C45A 1.778(10) . ?
P4A C30A 1.819(8) . ?
P5A N7A 1.580(7) . ?
P5A C67A 1.778(9) . ?
P5A C61A 1.781(13) . ?
P5A C57A 1.814(11) . ?
P6A N7A 1.579(7) . ?
P6A C79A 1.768(9) . ?
P6A C73A 1.779(9) . ?
P6A C58A 1.805(10) . ?
N2A C1A 1.232(10) . ?
N2A C3A 1.459(12) . ?
N3A C2A 1.240(10) . ?
N3A C4A 1.471(10) . ?
N5A C29A 1.274(9) . ?
N5A C31A 1.461(10) . ?
N6A C30A 1.246(9) . ?
N6A C32A 1.469(10) . ?
N8A C57A 1.256(10) . ?
N8A C59A 1.490(11) . ?
N9A C58A 1.249(10) . ?
N9A C60A 1.492(11) . ?
C5A C10A 1.388(12) . ?
C5A C6A 1.389(12) . ?
C6A C7A 1.447(13) . ?
C7A C8A 1.352(13) . ?
C8A C9A 1.356(13) . ?
C9A C10A 1.391(13) . ?
C11A C16A 1.346(11) . ?
C11A C12A 1.376(11) . ?
C12A C13A 1.370(11) . ?
C13A C14A 1.357(12) . ?
C14A C15A 1.384(11) . ?
C15A C16A 1.385(11) . ?
C17A C22A 1.386(12) . ?
C17A C18A 1.390(12) . ?
C18A C19A 1.388(12) . ?
C19A C20A 1.359(13) . ?
C20A C21A 1.331(13) . ?
C21A C22A 1.379(12) . ?
C23A C24A 1.364(12) . ?
C23A C28A 1.398(12) . ?
C24A C25A 1.398(12) . ?
C25A C26A 1.336(13) . ?
C26A C27A 1.361(13) . ?
C27A C28A 1.390(12) . ?
C33A C34A 1.366(11) . ?
C33A C38A 1.396(11) . ?
C34A C35A 1.390(11) . ?
C35A C36A 1.334(13) . ?
C36A C37A 1.343(13) . ?
C37A C38A 1.374(11) . ?
C39A C44A 1.376(10) . ?
C39A C40A 1.405(11) . ?
C40A C41A 1.377(11) . ?
C41A C42A 1.380(11) . ?
C42A C43A 1.363(12) . ?
C43A C44A 1.377(11) . ?
C45A C50A 1.371(12) . ?
C45A C46A 1.376(13) . ?
C46A C47A 1.379(13) . ?
C47A C48A 1.417(14) . ?
C48A C49A 1.329(14) . ?
C49A C50A 1.360(13) . ?
C51A C52A 1.360(11) . ?
C51A C56A 1.388(11) . ?
C52A C53A 1.402(12) . ?
C53A C54A 1.386(12) . ?
C54A C55A 1.352(12) . ?
C55A C56A 1.348(12) . ?
C61A C62A 1.334(15) . ?
C61A C66A 1.384(14) . ?
C62A C63A 1.371(15) . ?
C63A C64A 1.309(15) . ?
C64A C65A 1.382(16) . ?
C65A C66A 1.443(14) . ?
C67A C68A 1.373(12) . ?
C67A C72A 1.381(11) . ?
C68A C69A 1.341(12) . ?
C69A C70A 1.345(12) . ?
C70A C71A 1.351(12) . ?
C71A C72A 1.380(12) . ?
C73A C78A 1.387(12) . ?
C73A C74A 1.389(12) . ?
C74A C75A 1.404(11) . ?
C75A C76A 1.366(13) . ?
C76A C77A 1.368(13) . ?
C77A C78A 1.378(11) . ?
C79A C84A 1.380(11) . ?
C79A C80A 1.385(11) . ?
C80A C81A 1.376(12) . ?
C81A C82A 1.415(12) . ?
C82A C83A 1.344(12) . ?
C83A C84A 1.353(12) . ?
Ag5B S1B 2.464(3) . ?
Ag5B S5B 2.468(3) . ?
Ag5B S3B 2.484(3) . ?
Ag5B Ag2B 3.0603(14) . ?
Ag5B Ag1B 3.149(2) . ?
Ag5B Ag3B 3.1872(12) . ?
Ag4B S6B 2.445(3) . ?
Ag4B S2B 2.481(3) . ?
Ag4B S4B 2.500(3) . ?
Ag4B Ag3B 3.0818(17) . ?
Ag4B Ag1B 3.1230(12) . ?
Ag4B Ag2B 3.2282(14) . ?
Ag1B S2B 2.390(3) . ?
Ag1B S1B 2.405(3) . ?
Ag1B N1B 2.550(6) . ?
Ag2B S4B 2.373(3) . ?
Ag2B S3B 2.392(3) . ?
Ag2B N4B 2.503(6) . ?
Ag3B S6B 2.382(3) . ?
Ag3B S5B 2.400(3) . ?
Ag3B N7B 2.520(7) . ?
S1B C1B 1.803(10) . ?
S2B C2B 1.748(10) . ?
S3B C29B 1.779(11) . ?
S4B C30B 1.774(10) . ?
S5B C57B 1.775(10) . ?
S6B C58B 1.766(9) . ?
P1B N1B 1.578(6) . ?
P1B C11B 1.758(10) . ?
P1B C5B 1.794(10) . ?
P1B C1B 1.819(9) . ?
P2B N1B 1.585(6) . ?
P2B C23B 1.780(9) . ?
P2B C17B 1.790(9) . ?
P2B C2B 1.843(9) . ?
P3B N4B 1.572(6) . ?
P3B C39B 1.754(9) . ?
P3B C33B 1.793(10) . ?
P3B C29B 1.817(11) . ?
P4B N4B 1.571(7) . ?
P4B C45B 1.778(11) . ?
P4B C51B 1.792(10) . ?
P4B C30B 1.822(9) . ?
P5B N7B 1.578(6) . ?
P5B C67B 1.778(9) . ?
P5B C61B 1.784(9) . ?
P5B C57B 1.843(9) . ?
P6B N7B 1.578(6) . ?
P6B C73B 1.778(9) . ?
P6B C79B 1.796(9) . ?
P6B C58B 1.822(9) . ?
N2B C1B 1.239(9) . ?
N2B C3B 1.466(9) . ?
N3B C2B 1.269(9) . ?
N3B C4B 1.469(10) . ?
N5B C29B 1.258(10) . ?
N5B C31B 1.482(11) . ?
N6B C30B 1.253(9) . ?
N6B C32B 1.470(10) . ?
N8B C57B 1.241(10) . ?
N8B C59B 1.471(10) . ?
N9B C58B 1.230(9) . ?
N9B C60B 1.474(11) . ?
C5B C6B 1.349(12) . ?
C5B C10B 1.382(13) . ?
C6B C7B 1.376(13) . ?
C7B C8B 1.370(15) . ?
C8B C9B 1.378(15) . ?
C9B C10B 1.374(13) . ?
C11B C16B 1.365(11) . ?
C11B C12B 1.381(11) . ?
C12B C13B 1.374(12) . ?
C13B C14B 1.406(12) . ?
C14B C15B 1.325(12) . ?
C15B C16B 1.379(13) . ?
C17B C18B 1.357(11) . ?
C17B C22B 1.380(11) . ?
C18B C19B 1.416(11) . ?
C19B C20B 1.382(13) . ?
C20B C21B 1.314(13) . ?
C21B C22B 1.369(11) . ?
C23B C28B 1.370(11) . ?
C23B C24B 1.393(11) . ?
C24B C25B 1.403(12) . ?
C25B C26B 1.392(12) . ?
C26B C27B 1.314(12) . ?
C27B C28B 1.374(12) . ?
C33B C34B 1.354(13) . ?
C33B C38B 1.368(12) . ?
C34B C35B 1.357(13) . ?
C35B C36B 1.341(14) . ?
C36B C37B 1.395(14) . ?
C37B C38B 1.430(13) . ?
C39B C44B 1.375(11) . ?
C39B C40B 1.384(11) . ?
C40B C41B 1.375(12) . ?
C41B C42B 1.383(13) . ?
C42B C43B 1.393(13) . ?
C43B C44B 1.398(12) . ?
C45B C50B 1.366(13) . ?
C45B C46B 1.377(12) . ?
C46B C47B 1.365(13) . ?
C47B C48B 1.333(14) . ?
C48B C49B 1.351(14) . ?
C49B C50B 1.368(13) . ?
C51B C56B 1.361(13) . ?
C51B C52B 1.387(12) . ?
C52B C53B 1.412(13) . ?
C53B C54B 1.312(14) . ?
C54B C55B 1.403(14) . ?
C55B C56B 1.389(13) . ?
C61B C62B 1.375(12) . ?
C61B C66B 1.379(11) . ?
C62B C63B 1.355(12) . ?
C63B C64B 1.331(12) . ?
C64B C65B 1.379(13) . ?
C65B C66B 1.376(12) . ?
C67B C72B 1.371(12) . ?
C67B C68B 1.382(12) . ?
C68B C69B 1.374(12) . ?
C69B C70B 1.350(13) . ?
C70B C71B 1.350(13) . ?
C71B C72B 1.390(12) . ?
C73B C78B 1.392(12) . ?
C73B C74B 1.396(12) . ?
C74B C75B 1.373(12) . ?
C75B C76B 1.393(12) . ?
C76B C77B 1.353(12) . ?
C77B C78B 1.350(12) . ?
C79B C84B 1.350(11) . ?
C79B C80B 1.384(10) . ?
C80B C81B 1.393(12) . ?
C81B C82B 1.350(12) . ?
C82B C83B 1.353(11) . ?
C83B C84B 1.374(11) . ?
P13 F4 1.388(11) . ?
P13 F2 1.437(8) . ?
P13 F5 1.463(8) . ?
P13 F1 1.498(11) . ?
P13 F6 1.506(7) . ?
P13 F3 1.523(8) . ?
P14 F10 1.429(10) . ?
P14 F8 1.442(15) . ?
P14 F11 1.484(16) . ?
P14 F7 1.510(17) . ?
P14 F12 1.578(11) . ?
P14 F9 1.611(11) . ?
P15 F13 1.467(9) . ?
P15 F15 1.478(8) . ?
P15 F18 1.506(9) . ?
P15 F16 1.528(10) . ?
P15 F17 1.540(7) . ?
P15 F14 1.580(7) . ?
P16 F19 1.394(8) . ?
P16 F21 1.455(11) . ?
P16 F20 1.483(8) . ?
P16 F24 1.523(11) . ?
P16 F23 1.542(8) . ?
P16 F22 1.548(11) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D C7D 1.428(8) . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.417(9) . ?
C5C C6C 1.3900 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C1G C7G 1.431(8) . ?
C2G C3G 1.3900 . ?
C3G C4G 1.3900 . ?
C4G C5G 1.3900 . ?
C5G C6G 1.3900 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E C7E 1.448(8) . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C5E C6E 1.3900 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C5F C6F 1.3900 . ?
C6F C7F 1.424(9) . ?
