#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/87/2018777.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018777
loop_
_publ_author_name
'Altaf, Muhammad'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 Chiral one- and two-dimensional silver(I)--biotin coordination polymers
;
_journal_coeditor_code           EG3103
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              127
_journal_page_last               137
_journal_paper_doi               10.1107/S0108270113000322
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ag (C10 H16 N2 O3 S1)2] (P F6)'
_chemical_formula_moiety         'C20 H32 Ag1 N4 O6 S2 +, F6 P -'
_chemical_formula_sum            'C20 H32 Ag F6 N4 O6 P S2'
_chemical_formula_weight         741.46
_chemical_name_systematic
;
catena-poly[[silver(I)-bis{μ₂-5-[(3aS,4S,6aR)-
2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoato}]
hexafluoridophosphate]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.946(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   15.1130(7)
_cell_length_b                   9.6028(3)
_cell_length_c                   28.6670(13)
_cell_measurement_reflns_used    45970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.35
_cell_volume                     4159.8(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2009)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2009)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2009)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       'φ and ω rotation'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43114
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.8182
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.535
_refine_diff_density_min         -0.757
_refine_ls_abs_structure_details 'Flack (1983), with 6357 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1123
_refine_ls_number_reflns         14703
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0556P)²+7.6945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                13212
_reflns_number_total             14703
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3103.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H32 Ag1 F6 N4 O6 P1 S2'
_cod_database_code               2018777
_cod_database_fobs_code          2018777
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Ag Ag1 0.74254(3) 0.04295(5) 0.53499(2) 0.03560(10) Uani . . 1.000
Ag Ag2 0.74467(3) -0.01916(4) 0.20739(2) 0.03090(10) Uani . . 1.000
Ag Ag3 0.76187(3) -0.03889(4) 0.87207(2) 0.03430(10) Uani . . 1.000
S S1 0.89717(10) 0.09861(17) 0.52393(5) 0.0351(5) Uani . . 1.000
S S2 0.59194(10) 0.00347(17) 0.50466(6) 0.0382(5) Uani . . 1.000
S S3 0.90071(9) 0.04039(17) 0.19347(5) 0.0304(4) Uani . . 1.000
S S4 0.59740(11) -0.06943(17) 0.17364(6) 0.0401(5) Uani . . 1.000
S S5 0.91685(10) 0.02224(16) 0.85439(6) 0.0351(5) Uani . . 1.000
S S6 0.60741(10) -0.09365(16) 0.85650(5) 0.0323(4) Uani . . 1.000
O O1 0.8150(3) -0.1144(5) 0.28093(15) 0.0404(16) Uani . . 1.000
O O2 0.9272(3) -0.2639(5) 0.27644(17) 0.0448(17) Uani . . 1.000
O O3 0.6383(3) 0.3785(5) 0.53016(15) 0.0366(14) Uani . . 1.000
O O4 0.6419(4) 0.0353(6) 0.27792(19) 0.0650(19) Uani . . 1.000
O O5 0.5509(3) 0.2158(6) 0.2754(2) 0.0571(19) Uani . . 1.000
O O6 0.8433(3) -0.2954(5) 0.51144(16) 0.0437(17) Uani . . 1.000
O O7 0.8274(3) -0.1289(5) -0.05355(15) 0.0444(16) Uani . . 1.000
O O8 0.9405(3) -0.2736(5) -0.06018(16) 0.0437(17) Uani . . 1.000
O O9 0.6371(3) 0.3109(5) 0.20200(17) 0.0369(14) Uani . . 1.000
O O10 0.6535(3) 0.0566(6) -0.04810(17) 0.0553(17) Uani . . 1.000
O O11 0.5633(3) 0.2270(6) -0.06839(18) 0.0562(19) Uani . . 1.000
O O12 0.8550(3) -0.3552(5) 0.19640(15) 0.0374(14) Uani . . 1.000
O O13 0.9269(3) -0.2415(6) 0.58958(17) 0.0473(17) Uani . . 1.000
O O14 0.8116(4) -0.1125(6) 0.60760(18) 0.063(2) Uani . . 1.000
O O15 0.6519(3) 0.2917(5) 0.85867(17) 0.0426(17) Uani . . 1.000
O O16 0.6562(4) 0.1006(6) 0.60682(17) 0.0591(19) Uani . . 1.000
O O17 0.5784(3) 0.2957(6) 0.61117(17) 0.0522(17) Uani . . 1.000
O O18 0.8659(3) -0.3683(5) 0.86200(15) 0.0360(14) Uani . . 1.000
N N1 0.7653(4) 0.3686(6) 0.48719(18) 0.0350(17) Uani . . 1.000
N N2 0.7770(4) 0.3591(7) 0.56336(19) 0.0467(19) Uani . . 1.000
N N3 0.7210(4) -0.2707(7) 0.4632(2) 0.0440(17) Uani . . 1.000
N N4 0.7010(4) -0.2714(7) 0.5391(2) 0.046(2) Uani . . 1.000
N N5 0.7675(3) 0.3137(5) 0.16132(18) 0.0299(17) Uani . . 1.000
N N6 0.7756(4) 0.2819(6) 0.23654(18) 0.0370(17) Uani . . 1.000
N N7 0.7433(4) -0.3306(5) 0.14290(18) 0.0344(17) Uani . . 1.000
N N8 0.7077(4) -0.3371(7) 0.2159(2) 0.045(2) Uani . . 1.000
N N9 0.7852(4) 0.3106(5) 0.82275(19) 0.0363(17) Uani . . 1.000
N N10 0.7852(4) 0.2507(6) 0.89572(19) 0.0400(17) Uani . . 1.000
N N11 0.7410(4) -0.3408(5) 0.81676(17) 0.0320(17) Uani . . 1.000
N N12 0.7256(4) -0.3764(6) 0.89140(18) 0.0387(17) Uani . . 1.000
C C1 0.8795(4) -0.1671(6) 0.2981(2) 0.0319(17) Uani . . 1.000
C C2 0.9172(4) -0.1309(7) 0.3451(2) 0.0371(19) Uani . . 1.000
C C3 0.8775(4) 0.0027(6) 0.3652(2) 0.037(2) Uani . . 1.000
C C4 0.9068(4) 0.0377(7) 0.4138(2) 0.0351(17) Uani . . 1.000
C C5 0.8665(4) 0.1735(6) 0.4313(2) 0.0316(17) Uani . . 1.000
C C6 0.9031(4) 0.2251(7) 0.4758(2) 0.0319(17) Uani . . 1.000
C C7 0.8597(4) 0.3599(7) 0.4953(2) 0.0356(19) Uani . . 1.000
C C8 0.8685(4) 0.3638(8) 0.5485(2) 0.039(2) Uani . . 1.000
C C9 0.9203(4) 0.2367(8) 0.5659(2) 0.044(3) Uani . . 1.000
C C10 0.7188(4) 0.3699(6) 0.5270(2) 0.0293(17) Uani . . 1.000
C C11 0.5766(4) 0.0926(7) 0.2908(2) 0.039(2) Uani . . 1.000
C C12 0.5168(4) 0.0347(8) 0.3279(2) 0.043(2) Uani . . 1.000
C C13 0.5234(5) 0.1128(8) 0.3737(2) 0.046(2) Uani . . 1.000
C C14 0.6146(5) 0.1078(7) 0.3968(2) 0.045(2) Uani . . 1.000
C C15 0.6457(4) -0.0402(8) 0.4131(2) 0.0407(19) Uani . . 1.000
C C16 0.5934(4) -0.1034(7) 0.4509(2) 0.0401(19) Uani . . 1.000
C C17 0.6255(5) -0.2509(7) 0.4672(2) 0.046(2) Uani . . 1.000
C C18 0.6114(4) -0.2661(8) 0.5203(3) 0.044(2) Uani . . 1.000
C C19 0.5575(4) -0.1468(7) 0.5380(3) 0.045(2) Uani . . 1.000
C C20 0.7621(5) -0.2808(7) 0.5051(2) 0.041(2) Uani . . 1.000
C C21 0.8941(4) -0.1808(6) -0.0373(2) 0.0286(17) Uani . . 1.000
C C22 0.9296(4) -0.1500(7) 0.0106(2) 0.0367(17) Uani . . 1.000
C C23 0.8899(4) -0.0205(8) 0.0317(2) 0.0380(17) Uani . . 1.000
C C24 0.9143(4) 0.0010(6) 0.0824(2) 0.0309(19) Uani . . 1.000
C C25 0.8732(4) 0.1321(6) 0.1022(2) 0.0310(17) Uani . . 1.000
C C26 0.9071(4) 0.1774(6) 0.1489(2) 0.0297(17) Uani . . 1.000
C C27 0.8618(4) 0.3064(6) 0.1695(2) 0.0316(17) Uani . . 1.000
C C28 0.8677(4) 0.2973(7) 0.2240(2) 0.037(2) Uani . . 1.000
C C29 0.9227(4) 0.1717(7) 0.2378(2) 0.039(2) Uani . . 1.000
C C30 0.7178(5) 0.3043(6) 0.1997(2) 0.0299(19) Uani . . 1.000
C C31 0.5896(4) 0.1262(8) -0.0405(2) 0.042(2) Uani . . 1.000
C C32 0.5332(5) 0.1182(9) 0.0012(2) 0.053(3) Uani . . 1.000
C C33 0.5548(5) -0.0017(8) 0.0339(3) 0.053(3) Uani . . 1.000
C C34 0.6367(4) 0.0227(7) 0.0636(2) 0.040(2) Uani . . 1.000
C C35 0.6731(5) -0.1076(8) 0.0858(2) 0.046(2) Uani . . 1.000
C C36 0.6146(5) -0.1778(8) 0.1212(3) 0.045(2) Uani . . 1.000
C C37 0.6478(5) -0.3197(7) 0.1396(3) 0.045(2) Uani . . 1.000
C C38 0.6208(5) -0.3384(8) 0.1913(3) 0.045(3) Uani . . 1.000
C C39 0.5629(5) -0.2203(8) 0.2052(3) 0.050(3) Uani . . 1.000
C C40 0.7753(4) -0.3409(6) 0.1859(2) 0.0313(19) Uani . . 1.000
C C41 0.8835(4) -0.1578(7) 0.6174(2) 0.0353(19) Uani . . 1.000
C C42 0.9311(5) -0.1299(7) 0.6628(2) 0.042(2) Uani . . 1.000
C C43 0.8810(5) -0.0284(9) 0.6925(2) 0.048(2) Uani . . 1.000
C C44 0.9204(4) -0.0047(7) 0.7412(2) 0.0361(19) Uani . . 1.000
C C45 0.8767(4) 0.1175(7) 0.7649(2) 0.038(2) Uani . . 1.000
C C46 0.9187(4) 0.1600(7) 0.8099(2) 0.0353(17) Uani . . 1.000
C C47 0.8776(4) 0.2922(6) 0.8334(2) 0.0346(19) Uani . . 1.000
C C48 0.8784(4) 0.2751(7) 0.8866(2) 0.037(2) Uani . . 1.000
C C49 0.9365(4) 0.1503(7) 0.9003(2) 0.042(2) Uani . . 1.000
C C50 0.7335(4) 0.2855(6) 0.8588(2) 0.0306(19) Uani . . 1.000
C C51 0.6085(4) 0.1757(8) 0.6277(2) 0.0390(19) Uani . . 1.000
C C52 0.5738(5) 0.1462(8) 0.6755(2) 0.045(2) Uani . . 1.000
C C53 0.6161(5) 0.0164(8) 0.6962(2) 0.048(3) Uani . . 1.000
C C54 0.5883(4) -0.0151(8) 0.7449(2) 0.0376(17) Uani . . 1.000
C C55 0.6343(4) -0.1494(7) 0.7618(2) 0.0350(17) Uani . . 1.000
C C56 0.5989(4) -0.2097(6) 0.8068(2) 0.0314(17) Uani . . 1.000
C C57 0.6455(4) -0.3466(6) 0.8218(2) 0.0331(17) Uani . . 1.000
C C58 0.6329(4) -0.3655(7) 0.8746(2) 0.0373(19) Uani . . 1.000
C C59 0.5846(5) -0.2396(7) 0.8948(2) 0.041(2) Uani . . 1.000
C C60 0.7850(4) -0.3623(6) 0.8575(2) 0.0316(19) Uani . . 1.000
P P1 0.21129(14) 0.9947(2) 0.30814(6) 0.0467(6) Uani . . 1.000
F F1 0.2866(4) 0.9512(8) 0.27213(18) 0.101(3) Uani . . 1.000
F F2 0.1402(4) 0.9519(6) 0.26921(17) 0.084(2) Uani . . 1.000
F F3 0.2087(4) 1.1455(5) 0.28668(19) 0.082(2) Uani . . 1.000
F F4 0.2816(4) 1.0320(9) 0.34590(18) 0.107(3) Uani . . 1.000
F F5 0.1356(4) 1.0324(5) 0.34279(17) 0.0753(19) Uani . . 1.000
F F6 0.2128(5) 0.8401(5) 0.32875(18) 0.093(2) Uani . . 1.000
P P2 0.76099(15) 0.4588(2) 0.02081(6) 0.0484(6) Uani . . 1.000
F F7 0.7278(8) 0.6043(8) 0.0358(2) 0.171(5) Uani . . 1.000
F F8 0.6842(4) 0.4388(9) -0.01645(19) 0.109(3) Uani . . 1.000
F F9 0.8188(4) 0.5277(7) -0.01773(19) 0.098(3) Uani . . 1.000
F F10 0.7968(6) 0.3138(7) 0.0045(2) 0.115(3) Uani . . 1.000
F F11 0.8378(5) 0.4728(9) 0.05782(18) 0.118(3) Uani . . 1.000
F F12 0.7069(5) 0.3853(9) 0.0596(2) 0.118(3) Uani . . 1.000
P P3 0.72542(17) 0.50489(17) 0.35078(6) 0.0529(7) Uani . . 1.000
F F13 0.7082(7) 0.6615(5) 0.36258(19) 0.137(4) Uani . . 1.000
F F14 0.6493(4) 0.4982(9) 0.31409(19) 0.118(3) Uani . . 1.000
F F15 0.7904(5) 0.5487(6) 0.31071(17) 0.091(2) Uani . . 1.000
F F16 0.7490(5) 0.3478(5) 0.33947(16) 0.084(2) Uani . . 1.000
F F17 0.8043(5) 0.5076(8) 0.38776(19) 0.110(3) Uani . . 1.000
F F18 0.6638(5) 0.4581(8) 0.39175(19) 0.109(3) Uani . . 1.000
H H1N 0.749(4) 0.400(8) 0.4597(13) 0.0420 Uiso . . 1.000
H H2A 0.90620 -0.20890 0.36680 0.0440 Uiso calc R 1.000
H H2B 0.98200 -0.11920 0.34270 0.0440 Uiso calc R 1.000
H H2N 0.755(5) 0.367(9) 0.5921(13) 0.0560 Uiso . . 1.000
H H2O 0.90030 -0.28950 0.25200 0.0670 Uiso calc R 1.000
H H3A 0.89280 0.08140 0.34450 0.0440 Uiso calc R 1.000
H H3B 0.81220 -0.00640 0.36460 0.0440 Uiso calc R 1.000
H H3N 0.748(4) -0.288(9) 0.4369(15) 0.0530 Uiso . . 1.000
H H4A 0.97210 0.04570 0.41480 0.0420 Uiso calc R 1.000
H H4B 0.88990 -0.03910 0.43490 0.0420 Uiso calc R 1.000
H H4N 0.714(5) -0.270(9) 0.5689(9) 0.0560 Uiso . . 1.000
H H5A 0.87480 0.24610 0.40730 0.0380 Uiso calc R 1.000
H H5B 0.80210 0.15960 0.43470 0.0380 Uiso calc R 1.000
H H5N 0.740(4) 0.333(7) 0.1348(13) 0.0360 Uiso . . 1.000
H H5O 0.58730 0.24530 0.25580 0.0710 Uiso calc R 1.000
H H6 0.96710 0.24600 0.47090 0.0380 Uiso calc R 1.000
H H6N 0.762(5) 0.273(8) 0.2663(10) 0.0440 Uiso . . 1.000
H H7 0.88910 0.44360 0.48180 0.0430 Uiso calc R 1.000
H H7N 0.765(4) -0.346(8) 0.1156(12) 0.0410 Uiso . . 1.000
H H8 0.89780 0.45190 0.55910 0.0470 Uiso calc R 1.000
H H8N 0.706(5) -0.370(8) 0.2445(13) 0.0540 Uiso . . 1.000
H H8O 0.90870 -0.30900 -0.08140 0.0660 Uiso calc R 1.000
H H9A 0.90080 0.20920 0.59730 0.0530 Uiso calc R 1.000
H H9B 0.98450 0.25720 0.56730 0.0530 Uiso calc R 1.000
H H9N 0.760(4) 0.307(8) 0.7948(13) 0.0440 Uiso . . 1.000
H H10N 0.776(5) 0.253(8) 0.9259(9) 0.0480 Uiso . . 1.000
H H11N 0.776(4) -0.345(7) 0.7934(16) 0.0390 Uiso . . 1.000
H H11O 0.59710 0.23170 -0.09130 0.0840 Uiso calc R 1.000
H H12A 0.45480 0.03820 0.31620 0.0510 Uiso calc R 1.000
H H12B 0.53210 -0.06420 0.33340 0.0510 Uiso calc R 1.000
H H12N 0.726(4) -0.448(5) 0.910(2) 0.0470 Uiso . . 1.000
H H13A 0.47990 0.07330 0.39550 0.0550 Uiso calc R 1.000
H H13B 0.50720 0.21140 0.36810 0.0550 Uiso calc R 1.000
H H13O 0.89420 -0.26380 0.56680 0.0710 Uiso calc R 1.000
H H14A 0.61480 0.17040 0.42430 0.0540 Uiso calc R 1.000
H H14B 0.65820 0.14480 0.37460 0.0540 Uiso calc R 1.000
H H15A 0.64360 -0.10350 0.38580 0.0490 Uiso calc R 1.000
H H15B 0.70820 -0.03390 0.42380 0.0490 Uiso calc R 1.000
H H16 0.53100 -0.11270 0.43930 0.0480 Uiso calc R 1.000
H H17 0.59260 -0.32540 0.44970 0.0540 Uiso calc R 1.000
H H17O 0.59900 0.30950 0.58450 0.0780 Uiso calc R 1.000
H H18 0.58040 -0.35590 0.52680 0.0520 Uiso calc R 1.000
H H19A 0.56910 -0.13200 0.57170 0.0540 Uiso calc R 1.000
H H19B 0.49350 -0.16480 0.53310 0.0540 Uiso calc R 1.000
H H22A 0.99460 -0.13850 0.00910 0.0440 Uiso calc R 1.000
H H22B 0.91760 -0.23050 0.03110 0.0440 Uiso calc R 1.000
H H23A 0.82470 -0.02590 0.02860 0.0460 Uiso calc R 1.000
H H23B 0.90970 0.06160 0.01380 0.0460 Uiso calc R 1.000
H H24A 0.89420 -0.08040 0.10060 0.0370 Uiso calc R 1.000
H H24B 0.97940 0.00700 0.08580 0.0370 Uiso calc R 1.000
H H25A 0.88260 0.20900 0.07980 0.0370 Uiso calc R 1.000
H H25B 0.80850 0.11720 0.10420 0.0370 Uiso calc R 1.000
H H26 0.97110 0.20100 0.14540 0.0350 Uiso calc R 1.000
H H27 0.89100 0.39340 0.15840 0.0380 Uiso calc R 1.000
H H28 0.89340 0.38450 0.23760 0.0450 Uiso calc R 1.000
H H29A 0.90560 0.13720 0.26890 0.0470 Uiso calc R 1.000
H H29B 0.98640 0.19590 0.23880 0.0470 Uiso calc R 1.000
H H32A 0.47070 0.10960 -0.00930 0.0630 Uiso calc R 1.000
H H32B 0.53890 0.20650 0.01880 0.0630 Uiso calc R 1.000
H H33A 0.50390 -0.01730 0.05460 0.0640 Uiso calc R 1.000
H H33B 0.56310 -0.08730 0.01530 0.0640 Uiso calc R 1.000
H H34A 0.68290 0.06490 0.04410 0.0480 Uiso calc R 1.000
H H34B 0.62250 0.09020 0.08850 0.0480 Uiso calc R 1.000
H H35A 0.73030 -0.08450 0.10120 0.0560 Uiso calc R 1.000
H H35B 0.68550 -0.17540 0.06070 0.0560 Uiso calc R 1.000
H H36 0.55540 -0.19330 0.10600 0.0540 Uiso calc R 1.000
H H37 0.62300 -0.39710 0.12000 0.0540 Uiso calc R 1.000
H H38 0.59010 -0.42950 0.19580 0.0540 Uiso calc R 1.000
H H39A 0.56860 -0.20350 0.23920 0.0600 Uiso calc R 1.000
H H39B 0.50030 -0.24200 0.19760 0.0600 Uiso calc R 1.000
H H42A 0.99060 -0.09190 0.65650 0.0510 Uiso calc R 1.000
H H42B 0.93890 -0.21860 0.68010 0.0510 Uiso calc R 1.000
H H43A 0.81960 -0.06250 0.69570 0.0580 Uiso calc R 1.000
H H43B 0.87810 0.06220 0.67610 0.0580 Uiso calc R 1.000
H H44A 0.91240 -0.08960 0.76030 0.0440 Uiso calc R 1.000
H H44B 0.98470 0.01310 0.73890 0.0440 Uiso calc R 1.000
H H45A 0.87730 0.19810 0.74340 0.0460 Uiso calc R 1.000
H H45B 0.81410 0.09350 0.77060 0.0460 Uiso calc R 1.000
H H46 0.98210 0.18150 0.80360 0.0420 Uiso calc R 1.000
H H47 0.91150 0.37740 0.82450 0.0410 Uiso calc R 1.000
H H48 0.89970 0.36200 0.90240 0.0440 Uiso calc R 1.000
H H49A 0.91920 0.11270 0.93100 0.0500 Uiso calc R 1.000
H H49B 0.99970 0.17730 0.90180 0.0500 Uiso calc R 1.000
H H52A 0.50880 0.13360 0.67360 0.0530 Uiso calc R 1.000
H H52B 0.58640 0.22670 0.69620 0.0530 Uiso calc R 1.000
H H53A 0.60080 -0.06410 0.67610 0.0580 Uiso calc R 1.000
H H53B 0.68120 0.02760 0.69600 0.0580 Uiso calc R 1.000
H H54A 0.52330 -0.02700 0.74570 0.0450 Uiso calc R 1.000
H H54B 0.60470 0.06330 0.76580 0.0450 Uiso calc R 1.000
H H55A 0.62830 -0.22060 0.73700 0.0420 Uiso calc R 1.000
H H55B 0.69820 -0.13000 0.76630 0.0420 Uiso calc R 1.000
H H56 0.53480 -0.23120 0.80140 0.0380 Uiso calc R 1.000
H H57 0.62020 -0.42760 0.80420 0.0400 Uiso calc R 1.000
H H58 0.59980 -0.45340 0.88110 0.0450 Uiso calc R 1.000
H H59A 0.60650 -0.21980 0.92690 0.0490 Uiso calc R 1.000
H H59B 0.52010 -0.25760 0.89590 0.0490 Uiso calc R 1.000
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Ag1 S2 . . 151.54(6) yes
S1 Ag1 O16 . . 124.92(14) yes
S2 Ag1 O16 . . 80.41(14) yes
S3 Ag2 S4 . . 147.51(6) yes
S3 Ag2 O1 . . 80.10(11) yes
S3 Ag2 O4 . . 131.20(13) yes
S4 Ag2 O1 . . 128.67(11) yes
S4 Ag2 O4 . . 78.40(13) yes
O1 Ag2 O4 . . 70.97(16) yes
S5 Ag3 S6 . . 157.56(6) yes
S5 Ag3 O7 . 1_556 83.88(11) yes
S6 Ag3 O7 . 1_556 116.73(11) yes
Ag1 S1 C6 . . 107.6(2) no
Ag1 S1 C9 . . 104.4(2) no
C6 S1 C9 . . 90.2(3) no
Ag1 S2 C16 . . 110.9(2) no
Ag1 S2 C19 . . 102.1(2) no
C16 S2 C19 . . 90.3(3) no
Ag2 S3 C26 . . 109.9(2) no
Ag2 S3 C29 . . 102.3(2) no
C26 S3 C29 . . 88.8(3) no
Ag2 S4 C36 . . 107.0(2) no
Ag2 S4 C39 . . 103.3(3) no
C36 S4 C39 . . 90.1(4) no
Ag3 S5 C46 . . 109.8(2) no
Ag3 S5 C49 . . 99.0(2) no
C46 S5 C49 . . 90.7(3) no
Ag3 S6 C56 . . 109.5(2) no
Ag3 S6 C59 . . 104.3(2) no
C56 S6 C59 . . 89.4(3) no
F4 P1 F5 . . 90.2(3) no
F4 P1 F6 . . 87.2(4) no
F5 P1 F6 . . 89.2(3) no
F1 P1 F6 . . 89.4(4) no
F2 P1 F3 . . 87.2(3) no
F2 P1 F4 . . 178.3(4) no
F1 P1 F2 . . 87.7(3) no
F1 P1 F3 . . 90.1(3) no
F1 P1 F4 . . 91.4(3) no
F1 P1 F5 . . 177.9(3) no
F3 P1 F6 . . 178.6(3) no
F2 P1 F6 . . 91.4(3) no
F3 P1 F4 . . 94.2(4) no
F2 P1 F5 . . 90.7(3) no
F3 P1 F5 . . 91.2(3) no
F7 P2 F9 . . 90.1(4) no
F7 P2 F10 . . 178.1(5) no
F7 P2 F8 . . 93.4(5) no
F8 P2 F11 . . 177.9(5) no
F8 P2 F12 . . 92.3(4) no
F9 P2 F10 . . 88.0(4) no
F7 P2 F11 . . 88.5(5) no
F7 P2 F12 . . 92.0(4) no
F8 P2 F9 . . 89.2(3) no
F8 P2 F10 . . 86.8(4) no
F11 P2 F12 . . 87.0(4) no
F9 P2 F12 . . 177.4(4) no
F10 P2 F11 . . 91.3(4) no
F9 P2 F11 . . 91.5(3) no
F10 P2 F12 . . 89.9(4) no
F13 P3 F15 . . 90.5(4) no
F13 P3 F16 . . 176.6(5) no
F13 P3 F14 . . 93.6(5) no
F17 P3 F18 . . 87.3(4) no
F14 P3 F17 . . 178.4(4) no
F14 P3 F18 . . 93.0(4) no
F15 P3 F16 . . 87.7(3) no
F13 P3 F17 . . 88.0(4) no
F13 P3 F18 . . 90.6(4) no
F14 P3 F15 . . 88.9(3) no
F14 P3 F16 . . 89.4(4) no
F15 P3 F17 . . 90.7(4) no
F15 P3 F18 . . 177.7(4) no
F16 P3 F17 . . 89.0(4) no
F16 P3 F18 . . 91.1(4) no
Ag2 O1 C1 . . 145.9(4) no
Ag2 O4 C11 . . 146.5(5) no
Ag3 O7 C21 1_554 . 142.1(4) no
Ag1 O16 C51 . . 150.7(5) no
C1 O2 H2O . . 109.00 no
C11 O5 H5O . . 109.00 no
C21 O8 H8O . . 109.00 no
C31 O11 H11O . . 110.00 no
C41 O13 H13O . . 110.00 no
C51 O17 H17O . . 109.00 no
C7 N1 C10 . . 113.0(5) no
C8 N2 C10 . . 112.3(5) no
C17 N3 C20 . . 112.4(5) no
C18 N4 C20 . . 112.2(6) no
C27 N5 C30 . . 115.3(5) no
C28 N6 C30 . . 113.2(5) no
C37 N7 C40 . . 114.6(6) no
C38 N8 C40 . . 111.8(6) no
C47 N9 C50 . . 113.3(5) no
C48 N10 C50 . . 111.7(5) no
C57 N11 C60 . . 112.6(5) no
C58 N12 C60 . . 113.5(5) no
C7 N1 H1N . . 115(4) no
C10 N1 H1N . . 128(4) no
C8 N2 H2N . . 129(5) no
C10 N2 H2N . . 117(5) no
C17 N3 H3N . . 124(4) no
C20 N3 H3N . . 123(4) no
C20 N4 H4N . . 124(5) no
C18 N4 H4N . . 124(5) no
C30 N5 H5N . . 117(4) no
C27 N5 H5N . . 127(4) no
C28 N6 H6N . . 119(5) no
C30 N6 H6N . . 127(5) no
C40 N7 H7N . . 134(4) no
C37 N7 H7N . . 110(4) no
C38 N8 H8N . . 114(5) no
C40 N8 H8N . . 128(5) no
C50 N9 H9N . . 117(4) no
C47 N9 H9N . . 126(4) no
C50 N10 H10N . . 132(5) no
C48 N10 H10N . . 110(5) no
C57 N11 H11N . . 134(4) no
C60 N11 H11N . . 111(4) no
C58 N12 H12N . . 105(4) no
C60 N12 H12N . . 122(4) no
O1 C1 O2 . . 123.0(5) no
O2 C1 C2 . . 112.3(5) no
O1 C1 C2 . . 124.6(5) no
C1 C2 C3 . . 112.8(5) no
C2 C3 C4 . . 115.3(5) no
C3 C4 C5 . . 112.6(5) no
C4 C5 C6 . . 115.3(5) no
S1 C6 C5 . . 114.0(5) no
C5 C6 C7 . . 115.9(5) no
S1 C6 C7 . . 104.7(4) no
N1 C7 C6 . . 114.3(5) no
N1 C7 C8 . . 103.2(5) no
C6 C7 C8 . . 110.4(5) no
C7 C8 C9 . . 110.0(5) no
N2 C8 C7 . . 102.9(5) no
N2 C8 C9 . . 111.3(6) no
S1 C9 C8 . . 105.9(4) no
O3 C10 N2 . . 125.5(6) no
O3 C10 N1 . . 126.5(6) no
N1 C10 N2 . . 108.0(5) no
O4 C11 O5 . . 123.4(6) no
O4 C11 C12 . . 123.7(6) no
O5 C11 C12 . . 112.9(5) no
C11 C12 C13 . . 113.3(6) no
C12 C13 C14 . . 114.1(6) no
C13 C14 C15 . . 115.1(6) no
C14 C15 C16 . . 115.4(5) no
S2 C16 C17 . . 105.1(4) no
S2 C16 C15 . . 113.3(5) no
C15 C16 C17 . . 115.0(5) no
C16 C17 C18 . . 109.4(5) no
N3 C17 C18 . . 102.5(5) no
N3 C17 C16 . . 113.3(6) no
N4 C18 C17 . . 103.1(5) no
N4 C18 C19 . . 114.2(6) no
C17 C18 C19 . . 110.2(6) no
S2 C19 C18 . . 105.5(5) no
O6 C20 N4 . . 125.7(6) no
N3 C20 N4 . . 109.1(6) no
O6 C20 N3 . . 125.3(6) no
O7 C21 O8 . . 122.3(5) no
O7 C21 C22 . . 123.8(5) no
O8 C21 C22 . . 113.9(5) no
C21 C22 C23 . . 113.0(5) no
C22 C23 C24 . . 114.0(5) no
C23 C24 C25 . . 112.3(5) no
C24 C25 C26 . . 116.2(5) no
S3 C26 C25 . . 113.2(4) no
S3 C26 C27 . . 106.3(4) no
C25 C26 C27 . . 115.6(5) no
N5 C27 C28 . . 101.8(5) no
N5 C27 C26 . . 114.9(5) no
C26 C27 C28 . . 108.7(5) no
N6 C28 C29 . . 112.3(5) no
N6 C28 C27 . . 102.4(5) no
C27 C28 C29 . . 109.1(5) no
S3 C29 C28 . . 106.1(4) no
O9 C30 N6 . . 126.0(6) no
N5 C30 N6 . . 106.4(6) no
O9 C30 N5 . . 127.6(6) no
O11 C31 C32 . . 110.9(6) no
O10 C31 C32 . . 126.5(6) no
O10 C31 O11 . . 122.5(6) no
C31 C32 C33 . . 114.7(7) no
C32 C33 C34 . . 113.4(6) no
C33 C34 C35 . . 113.6(6) no
C34 C35 C36 . . 116.1(6) no
C35 C36 C37 . . 115.6(6) no
S4 C36 C37 . . 105.6(6) no
S4 C36 C35 . . 112.7(5) no
N7 C37 C36 . . 113.9(6) no
N7 C37 C38 . . 101.9(6) no
C36 C37 C38 . . 109.8(6) no
C37 C38 C39 . . 109.4(6) no
N8 C38 C37 . . 102.0(6) no
N8 C38 C39 . . 112.7(7) no
S4 C39 C38 . . 107.7(6) no
N7 C40 N8 . . 108.9(6) no
O12 C40 N7 . . 124.9(6) no
O12 C40 N8 . . 126.2(6) no
O13 C41 C42 . . 113.5(5) no
O13 C41 O14 . . 122.6(6) no
O14 C41 C42 . . 123.9(6) no
C41 C42 C43 . . 111.6(6) no
C42 C43 C44 . . 114.9(6) no
C43 C44 C45 . . 111.1(5) no
C44 C45 C46 . . 114.8(5) no
S5 C46 C45 . . 113.2(5) no
S5 C46 C47 . . 105.9(4) no
C45 C46 C47 . . 115.4(5) no
N9 C47 C48 . . 102.5(5) no
N9 C47 C46 . . 113.5(5) no
C46 C47 C48 . . 110.1(5) no
C47 C48 C49 . . 109.5(5) no
N10 C48 C49 . . 112.3(5) no
N10 C48 C47 . . 101.8(5) no
S5 C49 C48 . . 104.9(4) no
N9 C50 N10 . . 108.4(5) no
O15 C50 N9 . . 126.1(6) no
O15 C50 N10 . . 125.5(6) no
O17 C51 C52 . . 111.6(6) no
O16 C51 O17 . . 123.8(6) no
O16 C51 C52 . . 124.7(7) no
C51 C52 C53 . . 111.1(6) no
C52 C53 C54 . . 114.1(6) no
C53 C54 C55 . . 109.3(5) no
C54 C55 C56 . . 115.0(5) no
S6 C56 C57 . . 106.1(4) no
C55 C56 C57 . . 113.2(5) no
S6 C56 C55 . . 114.3(4) no
C56 C57 C58 . . 108.1(5) no
N11 C57 C58 . . 104.0(5) no
N11 C57 C56 . . 112.8(5) no
C57 C58 C59 . . 110.3(5) no
N12 C58 C59 . . 112.8(5) no
N12 C58 C57 . . 101.4(5) no
S6 C59 C58 . . 106.5(4) no
O18 C60 N12 . . 126.6(6) no
N11 C60 N12 . . 108.4(5) no
O18 C60 N11 . . 125.0(6) no
C1 C2 H2B . . 109.00 no
C1 C2 H2A . . 109.00 no
H2A C2 H2B . . 108.00 no
C3 C2 H2A . . 109.00 no
C3 C2 H2B . . 109.00 no
C2 C3 H3A . . 108.00 no
C4 C3 H3B . . 108.00 no
C2 C3 H3B . . 108.00 no
C4 C3 H3A . . 109.00 no
H3A C3 H3B . . 107.00 no
C5 C4 H4B . . 109.00 no
C3 C4 H4A . . 109.00 no
C3 C4 H4B . . 109.00 no
C5 C4 H4A . . 109.00 no
H4A C4 H4B . . 108.00 no
H5A C5 H5B . . 107.00 no
C4 C5 H5B . . 108.00 no
C6 C5 H5B . . 108.00 no
C4 C5 H5A . . 109.00 no
C6 C5 H5A . . 108.00 no
S1 C6 H6 . . 107.00 no
C5 C6 H6 . . 107.00 no
C7 C6 H6 . . 107.00 no
N1 C7 H7 . . 110.00 no
C8 C7 H7 . . 110.00 no
C6 C7 H7 . . 110.00 no
C9 C8 H8 . . 111.00 no
N2 C8 H8 . . 111.00 no
C7 C8 H8 . . 111.00 no
S1 C9 H9A . . 111.00 no
C8 C9 H9A . . 111.00 no
C8 C9 H9B . . 111.00 no
S1 C9 H9B . . 110.00 no
H9A C9 H9B . . 109.00 no
C11 C12 H12B . . 109.00 no
C13 C12 H12A . . 109.00 no
C11 C12 H12A . . 109.00 no
H12A C12 H12B . . 108.00 no
C13 C12 H12B . . 109.00 no
C12 C13 H13A . . 109.00 no
H13A C13 H13B . . 108.00 no
C14 C13 H13B . . 109.00 no
C12 C13 H13B . . 109.00 no
C14 C13 H13A . . 109.00 no
C13 C14 H14A . . 109.00 no
C13 C14 H14B . . 108.00 no
C15 C14 H14A . . 108.00 no
C15 C14 H14B . . 109.00 no
H14A C14 H14B . . 107.00 no
C14 C15 H15B . . 108.00 no
C16 C15 H15A . . 108.00 no
C14 C15 H15A . . 108.00 no
C16 C15 H15B . . 108.00 no
H15A C15 H15B . . 107.00 no
S2 C16 H16 . . 108.00 no
C17 C16 H16 . . 108.00 no
C15 C16 H16 . . 108.00 no
C16 C17 H17 . . 110.00 no
N3 C17 H17 . . 111.00 no
C18 C17 H17 . . 110.00 no
C17 C18 H18 . . 110.00 no
N4 C18 H18 . . 110.00 no
C19 C18 H18 . . 110.00 no
S2 C19 H19B . . 111.00 no
S2 C19 H19A . . 111.00 no
H19A C19 H19B . . 109.00 no
C18 C19 H19A . . 111.00 no
C18 C19 H19B . . 111.00 no
C21 C22 H22A . . 109.00 no
C23 C22 H22B . . 109.00 no
C21 C22 H22B . . 109.00 no
C23 C22 H22A . . 109.00 no
H22A C22 H22B . . 108.00 no
C24 C23 H23B . . 109.00 no
C22 C23 H23A . . 109.00 no
C22 C23 H23B . . 109.00 no
C24 C23 H23A . . 109.00 no
H23A C23 H23B . . 108.00 no
C25 C24 H24A . . 109.00 no
H24A C24 H24B . . 108.00 no
C23 C24 H24B . . 109.00 no
C25 C24 H24B . . 109.00 no
C23 C24 H24A . . 109.00 no
C24 C25 H25A . . 108.00 no
H25A C25 H25B . . 107.00 no
C24 C25 H25B . . 108.00 no
C26 C25 H25A . . 108.00 no
C26 C25 H25B . . 108.00 no
C27 C26 H26 . . 107.00 no
S3 C26 H26 . . 107.00 no
C25 C26 H26 . . 107.00 no
C26 C27 H27 . . 110.00 no
N5 C27 H27 . . 110.00 no
C28 C27 H27 . . 110.00 no
N6 C28 H28 . . 111.00 no
C27 C28 H28 . . 111.00 no
C29 C28 H28 . . 111.00 no
S3 C29 H29B . . 110.00 no
C28 C29 H29A . . 111.00 no
S3 C29 H29A . . 111.00 no
C28 C29 H29B . . 110.00 no
H29A C29 H29B . . 109.00 no
C31 C32 H32A . . 109.00 no
C33 C32 H32B . . 109.00 no
H32A C32 H32B . . 108.00 no
C31 C32 H32B . . 109.00 no
C33 C32 H32A . . 109.00 no
C32 C33 H33A . . 109.00 no
H33A C33 H33B . . 108.00 no
C32 C33 H33B . . 109.00 no
C34 C33 H33A . . 109.00 no
C34 C33 H33B . . 109.00 no
C33 C34 H34A . . 109.00 no
C33 C34 H34B . . 109.00 no
C35 C34 H34A . . 109.00 no
C35 C34 H34B . . 109.00 no
H34A C34 H34B . . 108.00 no
H35A C35 H35B . . 107.00 no
C34 C35 H35A . . 108.00 no
C36 C35 H35B . . 108.00 no
C36 C35 H35A . . 108.00 no
C34 C35 H35B . . 108.00 no
S4 C36 H36 . . 108.00 no
C37 C36 H36 . . 108.00 no
C35 C36 H36 . . 108.00 no
N7 C37 H37 . . 110.00 no
C36 C37 H37 . . 110.00 no
C38 C37 H37 . . 110.00 no
N8 C38 H38 . . 111.00 no
C37 C38 H38 . . 111.00 no
C39 C38 H38 . . 111.00 no
S4 C39 H39B . . 110.00 no
S4 C39 H39A . . 110.00 no
H39A C39 H39B . . 109.00 no
C38 C39 H39A . . 110.00 no
C38 C39 H39B . . 110.00 no
H42A C42 H42B . . 108.00 no
C41 C42 H42A . . 109.00 no
C41 C42 H42B . . 109.00 no
C43 C42 H42A . . 109.00 no
C43 C42 H42B . . 109.00 no
H43A C43 H43B . . 107.00 no
C42 C43 H43B . . 109.00 no
C44 C43 H43A . . 108.00 no
C42 C43 H43A . . 109.00 no
C44 C43 H43B . . 108.00 no
C43 C44 H44A . . 109.00 no
C43 C44 H44B . . 109.00 no
C45 C44 H44A . . 109.00 no
C45 C44 H44B . . 109.00 no
H44A C44 H44B . . 108.00 no
C46 C45 H45B . . 108.00 no
H45A C45 H45B . . 108.00 no
C46 C45 H45A . . 109.00 no
C44 C45 H45A . . 109.00 no
C44 C45 H45B . . 109.00 no
S5 C46 H46 . . 107.00 no
C47 C46 H46 . . 107.00 no
C45 C46 H46 . . 107.00 no
N9 C47 H47 . . 110.00 no
C48 C47 H47 . . 110.00 no
C46 C47 H47 . . 110.00 no
C47 C48 H48 . . 111.00 no
N10 C48 H48 . . 111.00 no
C49 C48 H48 . . 111.00 no
H49A C49 H49B . . 109.00 no
S5 C49 H49B . . 111.00 no
S5 C49 H49A . . 111.00 no
C48 C49 H49A . . 111.00 no
C48 C49 H49B . . 111.00 no
C51 C52 H52B . . 109.00 no
C51 C52 H52A . . 109.00 no
C53 C52 H52A . . 109.00 no
C53 C52 H52B . . 109.00 no
H52A C52 H52B . . 108.00 no
C52 C53 H53B . . 109.00 no
C54 C53 H53A . . 109.00 no
C54 C53 H53B . . 109.00 no
C52 C53 H53A . . 109.00 no
H53A C53 H53B . . 108.00 no
C53 C54 H54A . . 110.00 no
C53 C54 H54B . . 110.00 no
H54A C54 H54B . . 108.00 no
C55 C54 H54B . . 110.00 no
C55 C54 H54A . . 110.00 no
C56 C55 H55B . . 109.00 no
C56 C55 H55A . . 109.00 no
C54 C55 H55B . . 109.00 no
C54 C55 H55A . . 108.00 no
H55A C55 H55B . . 108.00 no
C55 C56 H56 . . 108.00 no
S6 C56 H56 . . 108.00 no
C57 C56 H56 . . 108.00 no
C58 C57 H57 . . 111.00 no
N11 C57 H57 . . 111.00 no
C56 C57 H57 . . 111.00 no
C59 C58 H58 . . 111.00 no
N12 C58 H58 . . 111.00 no
C57 C58 H58 . . 111.00 no
H59A C59 H59B . . 109.00 no
S6 C59 H59A . . 110.00 no
S6 C59 H59B . . 111.00 no
C58 C59 H59A . . 110.00 no
C58 C59 H59B . . 110.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 S1 . 2.4232(16) yes
Ag1 S2 . 2.4524(16) yes
Ag1 O16 . 2.518(5) yes
Ag1 O14 . 2.753(5) yes
Ag2 S3 . 2.4655(15) yes
Ag2 S4 . 2.4600(17) yes
Ag2 O1 . 2.517(4) yes
Ag2 O4 . 2.623(6) yes
Ag3 S5 . 2.4752(16) yes
Ag3 S6 . 2.4270(16) yes
Ag3 O7 1_556 2.491(4) yes
Ag3 O10 1_556 2.981(5) yes
S1 C6 . 1.842(6) no
S1 C9 . 1.821(7) no
S2 C16 . 1.852(6) no
S2 C19 . 1.812(7) no
S3 C26 . 1.838(6) no
S3 C29 . 1.817(6) no
S4 C36 . 1.850(8) no
S4 C39 . 1.790(8) no
S5 C46 . 1.838(6) no
S5 C49 . 1.822(6) no
S6 C56 . 1.812(6) no
S6 C59 . 1.817(7) no
P1 F5 . 1.570(6) no
P1 F6 . 1.598(5) no
P1 F4 . 1.546(6) no
P1 F1 . 1.605(6) no
P1 F2 . 1.590(6) no
P1 F3 . 1.574(5) no
P2 F8 . 1.576(6) no
P2 F9 . 1.566(6) no
P2 F10 . 1.568(7) no
P2 F7 . 1.548(8) no
P2 F11 . 1.565(7) no
P2 F12 . 1.560(7) no
P3 F17 . 1.582(7) no
P3 F15 . 1.581(7) no
P3 F16 . 1.585(5) no
P3 F13 . 1.564(5) no
P3 F14 . 1.547(6) no
P3 F18 . 1.576(7) no
O1 C1 . 1.197(7) no
O2 C1 . 1.336(8) no
O3 C10 . 1.224(8) no
O4 C11 . 1.194(9) no
O5 C11 . 1.319(9) no
O6 C20 . 1.246(9) no
O7 C21 . 1.211(7) no
O8 C21 . 1.316(7) no
O9 C30 . 1.224(9) no
O10 C31 . 1.197(8) no
O11 C31 . 1.313(9) no
O12 C40 . 1.244(8) no
O13 C41 . 1.315(8) no
O14 C41 . 1.200(9) no
O15 C50 . 1.235(8) no
O16 C51 . 1.188(9) no
O17 C51 . 1.324(9) no
O18 C60 . 1.229(8) no
O2 H2O . 0.8400 no
O5 H5O . 0.8400 no
O8 H8O . 0.8400 no
O11 H11O . 0.8400 no
O13 H13O . 0.8400 no
O17 H17O . 0.8400 no
N1 C7 . 1.444(9) no
N1 C10 . 1.350(8) no
N2 C8 . 1.454(8) no
N2 C10 . 1.357(8) no
N3 C17 . 1.462(10) no
N3 C20 . 1.347(8) no
N4 C20 . 1.357(9) no
N4 C18 . 1.450(9) no
N5 C27 . 1.442(8) no
N5 C30 . 1.345(8) no
N6 C30 . 1.376(9) no
N6 C28 . 1.451(9) no
N7 C37 . 1.449(10) no
N7 C40 . 1.320(8) no
N8 C40 . 1.347(8) no
N8 C38 . 1.480(10) no
N9 C50 . 1.328(8) no
N9 C47 . 1.435(9) no
N10 C48 . 1.456(9) no
N10 C50 . 1.347(8) no
N11 C60 . 1.350(8) no
N11 C57 . 1.454(9) no
N12 C58 . 1.478(8) no
N12 C60 . 1.341(8) no
N1 H1N . 0.88(5) no
N2 H2N . 0.90(5) no
N3 H3N . 0.88(5) no
N4 H4N . 0.87(3) no
N5 H5N . 0.88(4) no
N6 H6N . 0.89(3) no
N7 H7N . 0.87(4) no
N8 H8N . 0.88(4) no
N9 H9N . 0.88(4) no
N10 H10N . 0.88(3) no
N11 H11N . 0.86(5) no
N12 H12N . 0.87(5) no
C1 C2 . 1.495(8) no
C2 C3 . 1.533(9) no
C3 C4 . 1.493(8) no
C4 C5 . 1.528(9) no
C5 C6 . 1.468(8) no
C6 C7 . 1.559(9) no
C7 C8 . 1.529(8) no
C8 C9 . 1.529(10) no
C11 C12 . 1.513(9) no
C12 C13 . 1.514(9) no
C13 C14 . 1.520(10) no
C14 C15 . 1.566(10) no
C15 C16 . 1.482(9) no
C16 C17 . 1.566(9) no
C17 C18 . 1.547(10) no
C18 C19 . 1.499(10) no
C21 C22 . 1.496(8) no
C22 C23 . 1.511(10) no
C23 C24 . 1.508(8) no
C24 C25 . 1.518(8) no
C25 C26 . 1.490(8) no
C26 C27 . 1.538(8) no
C27 C28 . 1.566(8) no
C28 C29 . 1.514(9) no
C31 C32 . 1.482(9) no
C32 C33 . 1.517(11) no
C33 C34 . 1.509(10) no
C34 C35 . 1.504(10) no
C35 C36 . 1.515(11) no
C36 C37 . 1.542(11) no
C37 C38 . 1.554(12) no
C38 C39 . 1.491(11) no
C41 C42 . 1.501(9) no
C42 C43 . 1.507(10) no
C43 C44 . 1.526(8) no
C44 C45 . 1.513(9) no
C45 C46 . 1.486(8) no
C46 C47 . 1.570(9) no
C47 C48 . 1.534(8) no
C48 C49 . 1.533(9) no
C51 C52 . 1.502(8) no
C52 C53 . 1.517(10) no
C53 C54 . 1.496(8) no
C54 C55 . 1.540(10) no
C55 C56 . 1.519(8) no
C56 C57 . 1.549(8) no
C57 C58 . 1.539(8) no
C58 C59 . 1.531(9) no
C2 H2A . 0.9900 no
C2 H2B . 0.9900 no
C3 H3A . 0.9900 no
C3 H3B . 0.9900 no
C4 H4A . 0.9900 no
C4 H4B . 0.9900 no
C5 H5A . 0.9900 no
C5 H5B . 0.9900 no
C6 H6 . 1.0000 no
C7 H7 . 1.0000 no
C8 H8 . 1.0000 no
C9 H9A . 0.9900 no
C9 H9B . 0.9900 no
C12 H12A . 0.9900 no
C12 H12B . 0.9900 no
C13 H13B . 0.9900 no
C13 H13A . 0.9900 no
C14 H14B . 0.9900 no
C14 H14A . 0.9900 no
C15 H15A . 0.9900 no
C15 H15B . 0.9900 no
C16 H16 . 1.0000 no
C17 H17 . 1.0000 no
C18 H18 . 1.0000 no
C19 H19B . 0.9900 no
C19 H19A . 0.9900 no
C22 H22A . 0.9900 no
C22 H22B . 0.9900 no
C23 H23A . 0.9900 no
C23 H23B . 0.9900 no
C24 H24B . 0.9900 no
C24 H24A . 0.9900 no
C25 H25B . 0.9900 no
C25 H25A . 0.9900 no
C26 H26 . 1.0000 no
C27 H27 . 1.0000 no
C28 H28 . 1.0000 no
C29 H29A . 0.9900 no
C29 H29B . 0.9900 no
C32 H32A . 0.9900 no
C32 H32B . 0.9900 no
C33 H33B . 0.9900 no
C33 H33A . 0.9900 no
C34 H34A . 0.9900 no
C34 H34B . 0.9900 no
C35 H35A . 0.9900 no
C35 H35B . 0.9900 no
C36 H36 . 1.0000 no
C37 H37 . 1.0000 no
C38 H38 . 1.0000 no
C39 H39B . 0.9900 no
C39 H39A . 0.9900 no
C42 H42A . 0.9900 no
C42 H42B . 0.9900 no
C43 H43A . 0.9900 no
C43 H43B . 0.9900 no
C44 H44B . 0.9900 no
C44 H44A . 0.9900 no
C45 H45A . 0.9900 no
C45 H45B . 0.9900 no
C46 H46 . 1.0000 no
C47 H47 . 1.0000 no
C48 H48 . 1.0000 no
C49 H49A . 0.9900 no
C49 H49B . 0.9900 no
C52 H52A . 0.9900 no
C52 H52B . 0.9900 no
C53 H53A . 0.9900 no
C53 H53B . 0.9900 no
C54 H54A . 0.9900 no
C54 H54B . 0.9900 no
C55 H55A . 0.9900 no
C55 H55B . 0.9900 no
C56 H56 . 1.0000 no
C57 H57 . 1.0000 no
C58 H58 . 1.0000 no
C59 H59A . 0.9900 no
C59 H59B . 0.9900 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1N F17 . 0.88(5) 2.47(5) 3.211(8) 144(5) yes
N1 H1N F18 . 0.88(5) 2.38(5) 3.231(8) 163(6) yes
N2 H2N F4 2_646 0.90(5) 2.45(6) 3.222(9) 144(7) yes
N2 H2N F6 2_646 0.90(5) 2.33(4) 3.100(8) 144(7) yes
O2 H2O O12 . 0.84 1.84 2.672(7) 173 yes
N3 H3N F13 1_545 0.88(5) 2.26(5) 2.960(8) 137(5) yes
N4 H4N O14 . 0.87(3) 2.38(7) 2.978(8) 127(6) yes
N5 H5N F12 . 0.88(4) 2.26(4) 3.119(8) 165(5) yes
O5 H5O O9 . 0.84 1.84 2.655(7) 163 yes
N6 H6N F16 . 0.89(3) 2.23(4) 3.051(7) 154(7) yes
N7 H7N F7 1_545 0.87(4) 2.40(4) 3.138(8) 144(5) yes
N8 H8N F14 1_545 0.88(4) 2.52(6) 3.359(9) 159(7) yes
N8 H8N F15 1_545 0.88(4) 2.40(6) 3.169(8) 146(7) yes
O8 H8O O18 1_554 0.84 1.83 2.644(6) 163 yes
N9 H9N F1 2_646 0.88(4) 2.46(5) 3.210(8) 143(6) yes
N10 H10N F10 1_556 0.88(3) 2.34(3) 3.179(8) 159(6) yes
N11 H11N F3 2_636 0.86(5) 2.31(5) 3.076(7) 148(5) yes
O11 H11O O15 1_554 0.84 1.76 2.578(7) 162 yes
N12 H12N F8 1_546 0.87(5) 2.46(6) 3.252(9) 151(5) yes
N12 H12N F9 1_546 0.87(5) 2.49(6) 3.082(8) 126(4) yes
O13 H13O O6 . 0.84 1.78 2.606(7) 168 yes
O17 H17O O3 . 0.84 1.80 2.630(7) 167 yes
C4 H4A O13 2_756 0.99 2.55 3.291(8) 131 yes
C6 H6 O13 2_756 1.00 2.38 3.221(8) 141 yes
C16 H16 O17 2_646 1.00 2.35 3.270(8) 153 yes
C24 H24B O8 2_755 0.99 2.54 3.155(8) 120 yes
C26 H26 O18 2_756 1.00 2.56 3.478(8) 152 yes
C35 H35B F7 1_545 0.99 2.33 3.230(11) 151 yes
C36 H36 O11 2_645 1.00 2.21 3.197(9) 167 yes
C38 H38 O9 1_545 1.00 2.60 3.390(9) 136 yes
C44 H44B O2 2_756 0.99 2.56 3.309(8) 132 yes
C45 H45A F2 2_646 0.99 2.48 3.365(9) 149 yes
C46 H46 O12 2_756 1.00 2.49 3.431(8) 157 yes
C56 H56 O5 2_646 1.00 2.59 3.319(8) 130 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S2 Ag1 S1 C6 . . . 34.8(3) no
S2 Ag1 S1 C9 . . . 129.7(2) no
O16 Ag1 S1 C6 . . . -114.7(3) no
O16 Ag1 S1 C9 . . . -19.8(3) no
S1 Ag1 S2 C16 . . . 43.1(3) no
S1 Ag1 S2 C19 . . . 138.1(3) no
O16 Ag1 S2 C16 . . . -161.9(3) no
O16 Ag1 S2 C19 . . . -66.9(3) no
S1 Ag1 O16 C51 . . . 93.9(10) no
S2 Ag1 O16 C51 . . . -71.9(10) no
S4 Ag2 S3 C26 . . . 44.2(2) no
S4 Ag2 S3 C29 . . . 137.4(2) no
O1 Ag2 S3 C26 . . . -160.7(2) no
O1 Ag2 S3 C29 . . . -67.6(2) no
O4 Ag2 S3 C26 . . . -107.1(3) no
O4 Ag2 S3 C29 . . . -13.9(3) no
S3 Ag2 S4 C36 . . . 39.8(3) no
S3 Ag2 S4 C39 . . . 134.0(3) no
O1 Ag2 S4 C36 . . . -108.0(3) no
O1 Ag2 S4 C39 . . . -13.8(3) no
O4 Ag2 S4 C36 . . . -161.8(3) no
O4 Ag2 S4 C39 . . . -67.6(3) no
S3 Ag2 O1 C1 . . . -32.2(7) no
S4 Ag2 O1 C1 . . . 130.9(7) no
O4 Ag2 O1 C1 . . . -172.4(8) no
S3 Ag2 O4 C11 . . . 117.5(9) no
S4 Ag2 O4 C11 . . . -47.2(9) no
O1 Ag2 O4 C11 . . . 174.6(9) no
S6 Ag3 S5 C46 . . . 44.0(3) no
S6 Ag3 S5 C49 . . . 137.9(2) no
O7 Ag3 S5 C46 1_556 . . -158.3(2) no
O7 Ag3 S5 C49 1_556 . . -64.3(2) no
S5 Ag3 S6 C56 . . . 41.8(3) no
S5 Ag3 S6 C59 . . . 136.3(2) no
O7 Ag3 S6 C56 1_556 . . -113.2(2) no
O7 Ag3 S6 C59 1_556 . . -18.7(3) no
S5 Ag3 O7 C21 . 1_556 1_556 -30.9(7) no
S6 Ag3 O7 C21 . 1_556 1_556 139.7(6) no
Ag1 S1 C6 C5 . . . -60.1(5) no
Ag1 S1 C6 C7 . . . 67.5(4) no
C9 S1 C6 C5 . . . -165.4(5) no
C9 S1 C6 C7 . . . -37.7(4) no
Ag1 S1 C9 C8 . . . -68.6(4) no
C6 S1 C9 C8 . . . 39.6(4) no
Ag1 S2 C16 C15 . . . -58.5(5) no
Ag1 S2 C16 C17 . . . 67.8(4) no
C19 S2 C16 C15 . . . -161.6(5) no
C19 S2 C16 C17 . . . -35.2(4) no
Ag1 S2 C19 C18 . . . -69.9(5) no
C16 S2 C19 C18 . . . 41.6(5) no
Ag2 S3 C26 C25 . . . -64.5(4) no
Ag2 S3 C26 C27 . . . 63.4(4) no
C29 S3 C26 C25 . . . -167.1(5) no
C29 S3 C26 C27 . . . -39.2(4) no
Ag2 S3 C29 C28 . . . -67.8(4) no
C26 S3 C29 C28 . . . 42.2(4) no
Ag2 S4 C36 C35 . . . -57.8(6) no
Ag2 S4 C36 C37 . . . 69.3(5) no
C39 S4 C36 C35 . . . -161.7(6) no
C39 S4 C36 C37 . . . -34.6(5) no
Ag2 S4 C39 C38 . . . -68.1(6) no
C36 S4 C39 C38 . . . 39.4(6) no
Ag3 S5 C46 C45 . . . -61.5(5) no
Ag3 S5 C46 C47 . . . 65.8(4) no
C49 S5 C46 C45 . . . -161.3(5) no
C49 S5 C46 C47 . . . -34.0(4) no
Ag3 S5 C49 C48 . . . -69.0(4) no
C46 S5 C49 C48 . . . 41.1(4) no
Ag3 S6 C56 C55 . . . -61.1(5) no
Ag3 S6 C56 C57 . . . 64.4(4) no
C59 S6 C56 C55 . . . -166.1(5) no
C59 S6 C56 C57 . . . -40.6(4) no
Ag3 S6 C59 C58 . . . -71.6(4) no
C56 S6 C59 C58 . . . 38.3(5) no
Ag2 O1 C1 O2 . . . -39.3(11) no
Ag2 O1 C1 C2 . . . 139.2(6) no
Ag2 O4 C11 O5 . . . -38.1(13) no
Ag2 O4 C11 C12 . . . 144.6(6) no
Ag3 O7 C21 O8 1_554 . . -38.7(10) no
Ag3 O7 C21 C22 1_554 . . 143.5(5) no
Ag1 O16 C51 O17 . . . -1.0(15) no
Ag1 O16 C51 C52 . . . 178.0(7) no
C10 N1 C7 C6 . . . 116.8(6) no
C10 N1 C7 C8 . . . -3.1(7) no
C7 N1 C10 O3 . . . 179.0(6) no
C7 N1 C10 N2 . . . -1.4(7) no
C10 N2 C8 C7 . . . -7.3(8) no
C10 N2 C8 C9 . . . -125.1(6) no
C8 N2 C10 O3 . . . -174.6(6) no
C8 N2 C10 N1 . . . 5.7(8) no
C20 N3 C17 C16 . . . 111.9(6) no
C20 N3 C17 C18 . . . -5.9(8) no
C17 N3 C20 O6 . . . -178.6(6) no
C17 N3 C20 N4 . . . 0.9(8) no
C20 N4 C18 C17 . . . -8.4(8) no
C20 N4 C18 C19 . . . -127.9(7) no
C18 N4 C20 O6 . . . -175.4(7) no
C18 N4 C20 N3 . . . 5.1(8) no
C30 N5 C27 C26 . . . 114.3(6) no
C30 N5 C27 C28 . . . -2.9(6) no
C27 N5 C30 O9 . . . 178.2(6) no
C27 N5 C30 N6 . . . -3.3(7) no
C30 N6 C28 C27 . . . -10.4(7) no
C30 N6 C28 C29 . . . -127.2(6) no
C28 N6 C30 O9 . . . -172.5(6) no
C28 N6 C30 N5 . . . 9.0(7) no
C40 N7 C37 C36 . . . 113.3(7) no
C40 N7 C37 C38 . . . -4.9(7) no
C37 N7 C40 O12 . . . 177.9(6) no
C37 N7 C40 N8 . . . -0.5(7) no
C40 N8 C38 C37 . . . -8.8(8) no
C40 N8 C38 C39 . . . -125.9(7) no
C38 N8 C40 O12 . . . -172.1(6) no
C38 N8 C40 N7 . . . 6.2(8) no
C50 N9 C47 C46 . . . 108.8(6) no
C50 N9 C47 C48 . . . -9.9(6) no
C47 N9 C50 O15 . . . -178.8(6) no
C47 N9 C50 N10 . . . 0.7(7) no
C50 N10 C48 C47 . . . -15.2(7) no
C50 N10 C48 C49 . . . -132.2(5) no
C48 N10 C50 O15 . . . -170.7(6) no
C48 N10 C50 N9 . . . 9.8(7) no
C60 N11 C57 C56 . . . 120.8(5) no
C60 N11 C57 C58 . . . 4.0(6) no
C57 N11 C60 O18 . . . 176.8(6) no
C57 N11 C60 N12 . . . -2.9(7) no
C60 N12 C58 C57 . . . 2.0(7) no
C60 N12 C58 C59 . . . -115.9(6) no
C58 N12 C60 O18 . . . -179.3(6) no
C58 N12 C60 N11 . . . 0.4(7) no
O1 C1 C2 C3 . . . -12.5(9) no
O2 C1 C2 C3 . . . 166.1(5) no
C1 C2 C3 C4 . . . 175.0(5) yes
C2 C3 C4 C5 . . . 178.7(5) yes
C3 C4 C5 C6 . . . -170.9(5) yes
C4 C5 C6 S1 . . . -55.7(6) no
C4 C5 C6 C7 . . . -177.3(5) no
S1 C6 C7 N1 . . . -89.7(5) no
S1 C6 C7 C8 . . . 26.1(6) no
C5 C6 C7 N1 . . . 36.8(7) no
C5 C6 C7 C8 . . . 152.5(5) no
N1 C7 C8 N2 . . . 5.9(7) no
N1 C7 C8 C9 . . . 124.6(5) no
C6 C7 C8 N2 . . . -116.6(6) no
C6 C7 C8 C9 . . . 2.1(7) no
N2 C8 C9 S1 . . . 83.5(5) no
C7 C8 C9 S1 . . . -30.0(6) no
O4 C11 C12 C13 . . . 107.8(8) no
O5 C11 C12 C13 . . . -69.7(7) no
C11 C12 C13 C14 . . . -62.1(8) yes
C12 C13 C14 C15 . . . -65.0(7) yes
C13 C14 C15 C16 . . . -65.4(7) yes
C14 C15 C16 S2 . . . -58.6(6) no
C14 C15 C16 C17 . . . -179.6(5) no
S2 C16 C17 N3 . . . -93.9(5) no
S2 C16 C17 C18 . . . 19.9(6) no
C15 C16 C17 N3 . . . 31.4(7) no
C15 C16 C17 C18 . . . 145.1(6) no
N3 C17 C18 N4 . . . 8.1(7) no
N3 C17 C18 C19 . . . 130.4(6) no
C16 C17 C18 N4 . . . -112.4(6) no
C16 C17 C18 C19 . . . 9.9(7) no
N4 C18 C19 S2 . . . 79.5(7) no
C17 C18 C19 S2 . . . -36.0(6) no
O7 C21 C22 C23 . . . -15.9(9) no
O8 C21 C22 C23 . . . 166.1(5) no
C21 C22 C23 C24 . . . 171.4(5) yes
C22 C23 C24 C25 . . . 179.9(5) yes
C23 C24 C25 C26 . . . -168.4(5) yes
C24 C25 C26 S3 . . . -54.3(6) no
C24 C25 C26 C27 . . . -177.3(5) no
S3 C26 C27 N5 . . . -87.8(5) no
S3 C26 C27 C28 . . . 25.5(5) no
C25 C26 C27 N5 . . . 38.8(7) no
C25 C26 C27 C28 . . . 152.1(5) no
N5 C27 C28 N6 . . . 7.5(6) no
N5 C27 C28 C29 . . . 126.6(5) no
C26 C27 C28 N6 . . . -114.2(5) no
C26 C27 C28 C29 . . . 4.9(7) no
N6 C28 C29 S3 . . . 79.1(5) no
C27 C28 C29 S3 . . . -33.6(6) no
O10 C31 C32 C33 . . . -7.2(11) no
O11 C31 C32 C33 . . . 176.1(6) no
C31 C32 C33 C34 . . . 76.4(8) yes
C32 C33 C34 C35 . . . -163.8(6) yes
C33 C34 C35 C36 . . . -64.8(8) yes
C34 C35 C36 S4 . . . -65.1(7) no
C34 C35 C36 C37 . . . 173.4(6) no
S4 C36 C37 N7 . . . -92.1(7) no
S4 C36 C37 C38 . . . 21.4(7) no
C35 C36 C37 N7 . . . 33.1(9) no
C35 C36 C37 C38 . . . 146.7(6) no
N7 C37 C38 N8 . . . 7.6(7) no
N7 C37 C38 C39 . . . 127.2(6) no
C36 C37 C38 N8 . . . -113.4(6) no
C36 C37 C38 C39 . . . 6.1(8) no
N8 C38 C39 S4 . . . 80.4(7) no
C37 C38 C39 S4 . . . -32.4(7) no
O13 C41 C42 C43 . . . 177.3(6) no
O14 C41 C42 C43 . . . -5.0(10) no
C41 C42 C43 C44 . . . 174.5(6) yes
C42 C43 C44 C45 . . . 169.2(6) yes
C43 C44 C45 C46 . . . -172.3(6) yes
C44 C45 C46 S5 . . . -61.4(6) no
C44 C45 C46 C47 . . . 176.5(5) no
S5 C46 C47 N9 . . . -96.6(5) no
S5 C46 C47 C48 . . . 17.6(6) no
C45 C46 C47 N9 . . . 29.4(7) no
C45 C46 C47 C48 . . . 143.6(5) no
N9 C47 C48 N10 . . . 14.1(6) no
N9 C47 C48 C49 . . . 133.2(5) no
C46 C47 C48 N10 . . . -106.9(5) no
C46 C47 C48 C49 . . . 12.1(7) no
N10 C48 C49 S5 . . . 75.6(5) no
C47 C48 C49 S5 . . . -36.7(6) no
O16 C51 C52 C53 . . . 6.8(10) no
O17 C51 C52 C53 . . . -174.0(6) no
C51 C52 C53 C54 . . . 176.9(6) yes
C52 C53 C54 C55 . . . 179.2(6) yes
C53 C54 C55 C56 . . . -168.5(5) yes
C54 C55 C56 S6 . . . -59.7(6) no
C54 C55 C56 C57 . . . 178.6(5) no
S6 C56 C57 N11 . . . -82.8(5) no
S6 C56 C57 C58 . . . 31.5(5) no
C55 C56 C57 N11 . . . 43.4(7) no
C55 C56 C57 C58 . . . 157.7(5) no
N11 C57 C58 N12 . . . -3.4(6) no
N11 C57 C58 C59 . . . 116.4(5) no
C56 C57 C58 N12 . . . -123.5(5) no
C56 C57 C58 C59 . . . -3.7(7) no
N12 C58 C59 S6 . . . 87.0(5) no
C57 C58 C59 S6 . . . -25.6(6) no
