#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115371.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_4115371
loop_
_publ_author_name
'Shuichi Hiraoka'
'Tao Yi'
'Motoo Shiro'
'Mitsuhiko Shionoya'
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science
    The Umiversity of Tokyo
    Hongo, Tokyo 113-0033, Japan
;
_publ_contact_author_email       ' shionoya@chem.s.u-tokyo.ac.jp '
_publ_contact_author_fax         ' 81-3-5841-8061'
_publ_contact_author_name        ' Mitsuhiko Shionoya''
_publ_contact_author_phone       ' 81-3-5841-8061'
_publ_section_title
;
 Triangular and Tetrahedral Array of Silver(I) Ions by a Novel Disk-Shaped
 Tridentate Ligand: Dynamic Control of Coordination Equilibrium of the
 Silver(I) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14510
_journal_page_last               14511
_journal_paper_doi               10.1021/ja028659n
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety
'C121 H99 Ag4 N24 O3 S 3+, 3(C H3 O3 S -1), 6(H2 O)'
_chemical_formula_sum            'C124 H120 Ag4 N24 O18 S4'
_chemical_formula_weight         2794.17
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             'Tue Oct 15 15:30:06 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   40.805(6)
_cell_length_b                   40.805(6)
_cell_length_c                   60.53(1)
_cell_measurement_reflns_used    112474
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     87283(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            261952
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_description       block
_exptl_crystal_F_000             34272.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.38
_refine_diff_density_min         -1.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_number_parameters     1634
_refine_ls_number_reflns         19914
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.0063
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00160|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                8519
_reflns_number_total             44400
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja028659n-5_s2.cif
_cod_data_source_block           General
_cod_original_cell_volume        87283(23)
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C124 H120 Ag4 N24 O18 S4 '
_cod_database_code               4115371
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-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_calc_flag
_atom_site_refinement_flags
Ag1 Ag 1.30142(4) 1.41689(4) -0.21542(2) 0.0488(4) Uani 1.00 d .
Ag2 Ag 1.43264(4) 1.39540(4) -0.21057(2) 0.0579(5) Uani 1.00 d .
Ag3 Ag 1.46091(4) 1.56869(4) -0.20697(2) 0.0516(4) Uani 1.00 d .
Ag4 Ag 1.40070(4) 1.45088(4) -0.29256(2) 0.0557(5) Uani 1.00 d .
Ag5 Ag 1.0000 1.0000 -0.23934(4) 0.0480(4) Uani 1.00 d SP
Ag6 Ag 1.09296(4) 1.03456(4) -0.33573(2) 0.0608(5) Uani 1.00 d .
S1 S 1.3894(1) 1.4408(1) -0.23555(8) 0.057(2) Uani 1.00 d .
S2 S 1.0000 1.0000 -0.3225(1) 0.054(1) Uani 1.00 d SP
S3 S 1.0730(2) 1.2231(2) -0.23718(9) 0.0986 Uiso 1.00 d G
S4 S 1.6635(2) 1.5939(2) -0.2359(1) 0.1348 Uiso 1.00 d G
S5 S 1.3177(3) 1.1019(3) -0.3661(2) 0.2121 Uiso 1.00 d G
O1 O 1.3518(4) 1.4356(4) -0.2408(2) 0.066(5) Uani 1.00 d .
O2 O 1.3890(4) 1.4174(4) -0.2168(2) 0.077(5) Uani 1.00 d .
O3 O 1.4092(4) 1.4375(4) -0.2552(2) 0.078(5) Uani 1.00 d .
O4 O 1.0359(3) 1.0343(3) -0.3290(2) 0.061(4) Uani 1.00 d .
O5 O 1.0711(3) 1.2437(3) -0.2564(1) 0.0986 Uiso 1.00 d G
O6 O 1.0914(3) 1.2008(3) -0.2422(2) 0.0986 Uiso 1.00 d G
O7 O 1.0366(2) 1.2009(3) -0.2256(2) 0.0986 Uiso 1.00 d G
O8 O 1.6642(4) 1.6287(3) -0.2287(2) 0.1348 Uiso 1.00 d G
O9 O 1.6254(3) 1.5610(3) -0.2355(2) 0.1348 Uiso 1.00 d G
O10 O 1.6838(4) 1.5988(4) -0.2569(2) 0.1348 Uiso 1.00 d G
O11 O 1.3315(6) 1.0761(5) -0.3717(3) 0.2121 Uiso 1.00 d G
O12 O 1.3338(6) 1.1354(4) -0.3806(3) 0.2121 Uiso 1.00 d G
O13 O 1.3209(6) 1.1118(6) -0.3425(2) 0.2121 Uiso 1.00 d G
O14 O 0.9610(4) 1.1654(4) -0.2302(2) 0.096(6) Uani 1.00 d .
O15 O 1.7160(5) 1.7059(5) -0.2256(2) 0.103(6) Uani 1.00 d .
O16 O 1.1198(5) 0.8934(5) -0.2926(3) 0.116(7) Uani 1.00 d .
O17 O 1.5963(5) 1.5828(5) -0.2948(3) 0.123(7) Uani 1.00 d .
O18 O 0.8612(6) 1.1873(5) -0.2288(3) 0.131(8) Uani 1.00 d .
O19 O 1.0484(5) 1.2986(5) -0.2499(3) 0.141(8) Uani 1.00 d .
O20 O 0.9348(5) 1.2140(5) -0.2393(4) 0.140(8) Uani 1.00 d .
O21 O 1.3865(6) 1.6348(5) -0.2879(4) 0.169(9) Uani 1.00 d .
N1 N 1.2957(4) 1.3922(4) -0.1808(2) 0.050(5) Uani 1.00 d .
N2 N 1.3020(4) 1.3808(4) -0.1456(2) 0.056(5) Uani 1.00 d .
N3 N 1.4630(4) 1.4186(4) -0.1759(2) 0.050(5) Uani 1.00 d .
N4 N 1.4767(4) 1.4444(4) -0.1419(3) 0.062(6) Uani 1.00 d .
N5 N 1.4318(4) 1.5636(4) -0.1747(2) 0.049(5) Uani 1.00 d .
N6 N 1.4100(4) 1.5480(4) -0.1402(2) 0.053(5) Uani 1.00 d .
N7 N 1.3906(4) 1.3933(5) -0.3058(2) 0.052(5) Uani 1.00 d .
N8 N 1.3692(5) 1.3312(4) -0.3104(3) 0.066(6) Uani 1.00 d .
N9 N 1.2589(4) 1.3713(4) -0.2401(2) 0.048(5) Uani 1.00 d .
N10 N 1.2297(5) 1.3204(4) -0.2620(3) 0.063(6) Uani 1.00 d .
N11 N 1.3849(5) 1.3323(5) -0.2077(3) 0.061(6) Uani 1.00 d .
N12 N 1.3417(5) 1.2746(5) -0.2173(3) 0.086(7) Uani 1.00 d .
N13 N 1.4581(4) 1.6052(4) -0.2343(2) 0.043(4) Uani 1.00 d .
N14 N 1.4383(4) 1.6329(4) -0.2583(2) 0.047(5) Uani 1.00 d .
N15 N 1.3565(4) 1.4663(5) -0.3051(2) 0.061(5) Uani 1.00 d .
N16 N 1.3396(4) 1.5079(4) -0.3165(2) 0.046(5) Uani 1.00 d .
N17 N 1.2913(4) 1.4690(4) -0.2129(2) 0.048(5) Uani 1.00 d .
N18 N 1.2811(4) 1.5151(4) -0.2227(2) 0.050(5) Uani 1.00 d .
N19 N 1.4807(5) 1.4026(5) -0.2337(2) 0.061(6) Uani 1.00 d .
N20 N 1.5394(5) 1.4313(5) -0.2459(2) 0.065(6) Uani 1.00 d .
N21 N 1.5190(4) 1.5733(4) -0.2052(3) 0.051(5) Uani 1.00 d .
N22 N 1.5755(5) 1.5828(5) -0.2136(3) 0.073(6) Uani 1.00 d .
N23 N 1.4582(5) 1.5011(4) -0.3039(2) 0.050(5) Uani 1.00 d .
N24 N 1.5188(5) 1.5433(5) -0.3070(3) 0.072(6) Uani 1.00 d .
N25 N 1.0190(3) 1.0622(2) -0.2323(1) 0.0526 Uiso 1.00 d G
N26 N 1.0499(2) 1.1245(2) -0.2300(1) 0.0526 Uiso 1.00 d G
N27 N 1.1359(3) 1.0759(3) -0.3076(2) 0.0907 Uiso 1.00 d G
N28 N 1.1665(3) 1.1351(3) -0.2961(2) 0.0907 Uiso 1.00 d G
N29 N 1.1079(3) 0.9873(3) -0.3355(2) 0.0717 Uiso 1.00 d G
N30 N 1.1252(3) 0.9484(3) -0.3214(1) 0.0717 Uiso 1.00 d G
N31 N 1.1039(3) 1.0635(3) -0.3702(2) 0.085086(2) Uiso 1.00 d G
N32 N 1.0983(3) 1.0670(3) -0.4063(2) 0.08509(6) Uiso 1.00 d G
C1 C 1.3593(5) 1.4309(5) -0.1641(3) 0.045(6) Uani 1.00 d .
C2 C 1.3871(5) 1.4201(5) -0.1634(3) 0.043(6) Uani 1.00 d .
C3 C 1.4251(5) 1.4482(5) -0.1620(3) 0.046(6) Uani 1.00 d .
C4 C 1.4361(5) 1.4866(5) -0.1613(3) 0.042(5) Uani 1.00 d .
C5 C 1.4071(6) 1.4952(5) -0.1621(3) 0.043(6) Uani 1.00 d .
C6 C 1.3698(5) 1.4686(5) -0.1630(3) 0.043(6) Uani 1.00 d .
C7 C 1.3187(5) 1.4013(5) -0.1635(3) 0.046(6) Uani 1.00 d .
C8 C 1.2599(5) 1.3624(5) -0.1728(3) 0.050(6) Uani 1.00 d .
C9 C 1.2259(6) 1.3433(5) -0.1833(3) 0.053(6) Uani 1.00 d .
C10 C 1.1950(5) 1.3150(6) -0.1712(3) 0.062(7) Uani 1.00 d .
C11 C 1.2017(6) 1.3083(6) -0.1483(3) 0.065(7) Uani 1.00 d .
C12 C 1.2352(6) 1.3291(6) -0.1381(3) 0.068(7) Uani 1.00 d .
C13 C 1.2649(5) 1.3561(5) -0.1504(3) 0.049(6) Uani 1.00 d .
C14 C 1.3749(5) 1.3788(6) -0.1630(3) 0.063(7) Uani 1.00 d .
C15 C 1.4550(5) 1.4372(5) -0.1608(3) 0.050(6) Uani 1.00 d .
C16 C 1.4913(5) 1.4145(5) -0.1673(3) 0.055(6) Uani 1.00 d .
C17 C 1.5136(6) 1.3997(6) -0.1757(3) 0.067(7) Uani 1.00 d .
C18 C 1.5409(6) 1.3994(6) -0.1640(4) 0.079(9) Uani 1.00 d .
C19 C 1.5493(7) 1.4153(7) -0.1425(5) 0.086(10) Uani 1.00 d .
C20 C 1.5303(7) 1.4317(8) -0.1342(4) 0.10(1) Uani 1.00 d .
C21 C 1.5009(6) 1.4309(6) -0.1458(4) 0.067(8) Uani 1.00 d .
C22 C 1.4767(5) 1.5169(5) -0.1591(3) 0.056(6) Uani 1.00 d .
C23 C 1.4171(5) 1.5359(5) -0.1593(3) 0.050(6) Uani 1.00 d .
C24 C 1.4339(5) 1.5954(5) -0.1643(3) 0.044(6) Uani 1.00 d .
C25 C 1.4449(5) 1.6319(5) -0.1724(3) 0.057(6) Uani 1.00 d .
C26 C 1.4427(5) 1.6566(5) -0.1589(3) 0.057(6) Uani 1.00 d .
C27 C 1.4294(6) 1.6465(6) -0.1375(4) 0.079(8) Uani 1.00 d .
C28 C 1.4178(7) 1.6114(6) -0.1286(3) 0.080(8) Uani 1.00 d .
C29 C 1.4197(5) 1.5852(6) -0.1429(3) 0.058(7) Uani 1.00 d .
C30 C 1.3387(5) 1.4786(5) -0.1627(3) 0.052(6) Uani 1.00 d .
C31 C 1.3503(5) 1.3499(5) -0.2767(3) 0.049(6) Uani 1.00 d .
C32 C 1.3172(6) 1.3530(5) -0.2741(3) 0.058(7) Uani 1.00 d .
C33 C 1.2972(6) 1.3429(5) -0.2540(4) 0.064(7) Uani 1.00 d .
C34 C 1.3105(6) 1.3298(6) -0.2364(3) 0.065(7) Uani 1.00 d .
C35 C 1.3418(5) 1.3261(5) -0.2390(3) 0.050(6) Uani 1.00 d .
C36 C 1.3619(5) 1.3365(5) -0.2592(3) 0.056(6) Uani 1.00 d .
C37 C 1.3682(6) 1.3583(6) -0.2974(3) 0.057(7) Uani 1.00 d .
C38 C 1.4058(6) 1.3881(6) -0.3261(3) 0.063(7) Uani 1.00 d .
C39 C 1.4304(6) 1.4133(6) -0.3408(4) 0.068(7) Uani 1.00 d .
C40 C 1.4425(7) 1.4009(8) -0.3586(4) 0.097(10) Uani 1.00 d .
C41 C 1.4277(9) 1.3596(8) -0.3611(4) 0.10(1) Uani 1.00 d .
C42 C 1.4022(8) 1.3349(6) -0.3464(4) 0.084(9) Uani 1.00 d .
C43 C 1.3924(7) 1.3484(6) -0.3288(4) 0.072(8) Uani 1.00 d .
C44 C 1.3034(5) 1.3676(6) -0.2926(3) 0.065(7) Uani 1.00 d .
C45 C 1.2621(6) 1.3457(5) -0.2520(3) 0.049(6) Uani 1.00 d .
C46 C 1.2212(5) 1.3632(5) -0.2442(3) 0.049(6) Uani 1.00 d .
C47 C 1.2032(6) 1.3813(6) -0.2368(3) 0.054(7) Uani 1.00 d .
C48 C 1.1662(6) 1.3669(6) -0.2435(3) 0.063(7) Uani 1.00 d .
C49 C 1.1477(6) 1.3350(7) -0.2564(3) 0.070(8) Uani 1.00 d .
C50 C 1.1659(7) 1.3155(7) -0.2641(4) 0.092(9) Uani 1.00 d .
C51 C 1.2054(6) 1.3315(6) -0.2570(3) 0.064(7) Uani 1.00 d .
C52 C 1.2881(6) 1.3161(5) -0.2146(3) 0.071(7) Uani 1.00 d .
C53 C 1.3557(6) 1.3111(6) -0.2210(3) 0.057(7) Uani 1.00 d .
C54 C 1.3891(6) 1.3073(6) -0.1943(3) 0.051(7) Uani 1.00 d .
C55 C 1.4157(6) 1.3132(6) -0.1793(4) 0.077(8) Uani 1.00 d .
C56 C 1.4133(7) 1.2807(8) -0.1691(4) 0.078(9) Uani 1.00 d .
C57 C 1.3881(9) 1.2450(8) -0.1756(4) 0.10(1) Uani 1.00 d .
C58 C 1.3602(8) 1.2389(6) -0.1913(4) 0.101(10) Uani 1.00 d .
C59 C 1.3626(6) 1.2716(7) -0.2008(4) 0.070(8) Uani 1.00 d .
C60 C 1.3978(6) 1.3332(5) -0.2615(3) 0.064(7) Uani 1.00 d .
C61 C 1.3954(5) 1.5642(5) -0.2522(3) 0.038(5) Uani 1.00 d .
C62 C 1.3908(5) 1.5465(5) -0.2734(3) 0.045(6) Uani 1.00 d .
C63 C 1.3592(5) 1.5130(5) -0.2775(3) 0.045(6) Uani 1.00 d .
C64 C 1.3292(5) 1.4960(5) -0.2620(3) 0.045(6) Uani 1.00 d .
C65 C 1.3330(5) 1.5136(5) -0.2416(3) 0.044(6) Uani 1.00 d .
C66 C 1.3667(5) 1.5485(5) -0.2365(3) 0.042(6) Uani 1.00 d .
C67 C 1.4310(5) 1.6004(6) -0.2481(3) 0.046(6) Uani 1.00 d .
C68 C 1.4854(6) 1.6425(6) -0.2370(3) 0.050(6) Uani 1.00 d .
C69 C 1.5221(6) 1.6624(6) -0.2284(3) 0.067(7) Uani 1.00 d .
C70 C 1.5452(5) 1.7011(6) -0.2340(3) 0.065(7) Uani 1.00 d .
C71 C 1.5333(6) 1.7178(5) -0.2482(3) 0.056(6) Uani 1.00 d .
C72 C 1.4973(6) 1.6983(6) -0.2577(3) 0.055(7) Uani 1.00 d .
C73 C 1.4739(6) 1.6603(5) -0.2516(3) 0.050(6) Uani 1.00 d .
C74 C 1.4224(5) 1.5640(5) -0.2903(3) 0.053(6) Uani 1.00 d .
C75 C 1.3522(5) 1.4956(5) -0.2999(3) 0.047(6) Uani 1.00 d .
C76 C 1.3440(5) 1.4586(6) -0.3278(3) 0.056(6) Uani 1.00 d .
C77 C 1.3417(6) 1.4306(6) -0.3414(3) 0.064(7) Uani 1.00 d .
C78 C 1.3302(6) 1.4297(6) -0.3630(3) 0.069(7) Uani 1.00 d .
C79 C 1.3210(6) 1.4579(7) -0.3696(3) 0.079(8) Uani 1.00 d .
C80 C 1.3231(6) 1.4865(5) -0.3565(3) 0.061(7) Uani 1.00 d .
C81 C 1.3351(5) 1.4854(5) -0.3344(3) 0.049(6) Uani 1.00 d .
C82 C 1.2934(5) 1.4606(6) -0.2675(3) 0.058(6) Uani 1.00 d .
C83 C 1.3027(4) 1.4990(5) -0.2253(3) 0.036(5) Uani 1.00 d .
C84 C 1.2618(5) 1.4672(5) -0.1998(3) 0.045(6) Uani 1.00 d .
C85 C 1.2395(5) 1.4416(5) -0.1833(3) 0.046(5) Uani 1.00 d .
C86 C 1.2121(5) 1.4471(5) -0.1739(3) 0.054(6) Uani 1.00 d .
C87 C 1.2051(5) 1.4749(6) -0.1804(3) 0.059(7) Uani 1.00 d .
C88 C 1.2255(5) 1.4996(6) -0.1976(3) 0.059(7) Uani 1.00 d .
C89 C 1.2544(6) 1.4954(6) -0.2073(3) 0.057(7) Uani 1.00 d .
C90 C 1.3701(5) 1.5683(5) -0.2149(3) 0.046(5) Uani 1.00 d .
C91 C 1.5079(5) 1.4697(6) -0.2459(3) 0.049(6) Uani 1.00 d .
C92 C 1.5221(5) 1.4980(5) -0.2301(3) 0.047(6) Uani 1.00 d .
C93 C 1.5234(5) 1.5314(6) -0.2350(3) 0.053(6) Uani 1.00 d .
C94 C 1.5138(5) 1.5393(5) -0.2552(3) 0.049(6) Uani 1.00 d .
C95 C 1.5003(5) 1.5096(5) -0.2715(3) 0.050(6) Uani 1.00 d .
C96 C 1.4980(5) 1.4750(5) -0.2667(3) 0.048(6) Uani 1.00 d .
C97 C 1.5084(6) 1.4336(6) -0.2417(3) 0.054(7) Uani 1.00 d .
C98 C 1.4939(6) 1.3756(6) -0.2333(3) 0.052(7) Uani 1.00 d .
C99 C 1.4759(7) 1.3379(6) -0.2264(3) 0.073(8) Uani 1.00 d .
C100 C 1.4952(7) 1.3184(6) -0.2273(3) 0.070(8) Uani 1.00 d .
C101 C 1.5329(9) 1.3382(8) -0.2340(4) 0.09(1) Uani 1.00 d .
C102 C 1.5524(7) 1.3770(8) -0.2408(4) 0.087(9) Uani 1.00 d .
C103 C 1.5304(7) 1.3938(6) -0.2407(3) 0.067(8) Uani 1.00 d .
C104 C 1.5352(6) 1.4924(5) -0.2070(3) 0.065(7) Uani 1.00 d .
C105 C 1.5373(5) 1.5623(6) -0.2174(3) 0.052(6) Uani 1.00 d .
C106 C 1.5463(6) 1.6027(6) -0.1926(3) 0.052(7) Uani 1.00 d .
C107 C 1.5419(5) 1.6243(6) -0.1767(4) 0.069(7) Uani 1.00 d .
C108 C 1.5731(8) 1.6528(7) -0.1661(3) 0.076(9) Uani 1.00 d .
C109 C 1.6086(6) 1.6593(7) -0.1728(4) 0.085(8) Uani 1.00 d .
C110 C 1.6129(7) 1.6368(9) -0.1881(4) 0.10(1) Uani 1.00 d .
C111 C 1.5807(6) 1.6092(6) -0.1975(3) 0.058(7) Uani 1.00 d .
C112 C 1.5165(5) 1.5769(5) -0.2604(3) 0.059(6) Uani 1.00 d .
C113 C 1.4893(6) 1.5162(6) -0.2943(3) 0.052(7) Uani 1.00 d .
C114 C 1.4657(6) 1.5170(5) -0.3250(3) 0.047(6) Uani 1.00 d .
C115 C 1.4411(5) 1.5088(6) -0.3426(3) 0.059(7) Uani 1.00 d .
C116 C 1.4587(8) 1.5304(6) -0.3620(3) 0.073(8) Uani 1.00 d .
C117 C 1.4974(8) 1.5544(6) -0.3636(4) 0.081(8) Uani 1.00 d .
C118 C 1.5209(6) 1.5633(7) -0.3467(4) 0.077(8) Uani 1.00 d .
C119 C 1.5022(6) 1.5426(5) -0.3270(3) 0.055(6) Uani 1.00 d .
C120 C 1.4852(6) 1.4448(6) -0.2844(4) 0.077(8) Uani 1.00 d .
C121 C 1.0529(5) 1.1003(5) -0.2668(3) 0.054(6) Uani 1.00 d .
C122 C 1.0366(6) 1.1138(5) -0.2821(3) 0.054(6) Uani 1.00 d .
C123 C 1.0515(6) 1.1219(5) -0.3022(3) 0.056(7) Uani 1.00 d .
C124 C 1.0812(6) 1.1182(5) -0.3091(3) 0.060(7) Uani 1.00 d .
C125 C 1.0974(5) 1.1051(5) -0.2939(3) 0.056(6) Uani 1.00 d .
C126 C 1.0840(5) 1.0954(5) -0.2726(3) 0.045(6) Uani 1.00 d .
C127 C 1.0407(3) 1.0938(3) -0.2429(1) 0.0526 Uiso 1.00 d G
C128 C 1.0150(2) 1.0726(2) -0.2114(1) 0.0526 Uiso 1.00 d G
C129 C 0.9969(2) 1.0512(2) -0.1927(1) 0.0526 Uiso 1.00 d G
C130 C 0.9984(3) 1.0692(3) -0.1729(1) 0.0526 Uiso 1.00 d G
C131 C 1.0181(3) 1.1086(3) -0.1717(1) 0.0526 Uiso 1.00 d G
C132 C 1.0362(3) 1.1300(2) -0.1904(1) 0.0526 Uiso 1.00 d G
C133 C 1.0347(2) 1.1120(2) -0.2103(1) 0.0526 Uiso 1.00 d G
C134 C 1.0036(6) 1.1193(6) -0.2757(3) 0.066(7) Uani 1.00 d .
C135 C 1.0978(7) 1.1284(6) -0.3332(3) 0.087(8) Uani 1.00 d .
C136 C 1.1322(3) 1.1040(4) -0.3001(2) 0.0907 Uiso 1.00 d G
C137 C 1.1740(3) 1.0894(2) -0.3092(1) 0.0907 Uiso 1.00 d G
C138 C 1.1945(3) 1.0730(3) -0.3172(2) 0.0907 Uiso 1.00 d G
C139 C 1.2339(3) 1.0940(4) -0.3178(2) 0.0907 Uiso 1.00 d G
C140 C 1.2528(3) 1.1314(4) -0.3105(2) 0.0907 Uiso 1.00 d G
C141 C 1.2323(3) 1.1478(3) -0.3025(2) 0.0907 Uiso 1.00 d G
C142 C 1.1928(3) 1.1268(2) -0.3018(1) 0.0907 Uiso 1.00 d G
C143 C 1.1021(5) 1.0821(6) -0.2561(3) 0.066(7) Uani 1.00 d .
C144 C 1.1352(2) 0.9875(2) -0.3486(1) 0.0717 Uiso 1.00 d G
C145 C 1.1533(3) 1.0080(3) -0.3675(2) 0.0717 Uiso 1.00 d G
C146 C 1.1819(3) 1.0038(3) -0.3774(1) 0.0717 Uiso 1.00 d G
C147 C 1.1924(3) 0.9790(3) -0.3683(2) 0.0717 Uiso 1.00 d G
C148 C 1.1744(3) 0.9584(3) -0.3493(2) 0.0717 Uiso 1.00 d G
C149 C 1.1458(2) 0.9627(2) -0.3395(1) 0.0717 Uiso 1.00 d G
C150 C 1.1030(3) 0.9643(3) -0.3190(2) 0.0717 Uiso 1.00 d G
C151 C 1.1384(3) 1.0886(2) -0.3789(1) 0.08509(5) Uiso 1.00 d G
C152 C 1.1740(3) 1.1096(3) -0.3691(2) 0.08509(8) Uiso 1.00 d G
C153 C 1.2055(3) 1.1326(3) -0.3821(2) 0.085(2) Uiso 1.00 d G
C154 C 1.2014(3) 1.1345(3) -0.4049(2) 0.0851 Uiso 1.00 d G
C155 C 1.1658(3) 1.1135(3) -0.4146(2) 0.0851 Uiso 1.00 d G
C156 C 1.1343(3) 1.0906(2) -0.4016(1) 0.0851 Uiso 1.00 d G
C157 C 1.0805(2) 1.0503(3) -0.3870(2) 0.085086(3) Uiso 1.00 d G
C158 C 1.0386(5) 1.0242(6) -0.3868(3) 0.058(7) Uani 1.00 d .
C159 C 1.0141(6) 1.0399(6) -0.3864(3) 0.060(7) Uani 1.00 d .
C160 C 1.0288(7) 1.0807(7) -0.3860(4) 0.099(9) Uani 1.00 d .
C161 C 1.4155(6) 1.4876(6) -0.2277(3) 0.074(8) Uani 1.00 d .
C162 C 1.0000 1.0000 -0.2936(5) 0.059(6) Uani 1.00 d SP
C163 C 1.1029(3) 1.2556(3) -0.2189(2) 0.0986 Uiso 1.00 d G
C164 C 1.6890(4) 1.5874(5) -0.2163(2) 0.1348 Uiso 1.00 d G
C165 C 1.2711(3) 1.0797(7) -0.3722(4) 0.2121 Uiso 1.00 d G
H2N H 1.3139 1.3828 -0.1317 0.0677 Uiso 1.00 calc .
H4N H 1.4752 1.4564 -0.1288 0.0739 Uiso 1.00 calc .
H6N H 1.4001 1.5334 -0.1271 0.0633 Uiso 1.00 calc .
H8N H 1.3562 1.3049 -0.3074 0.0799 Uiso 1.00 calc .
H9 H 1.2231 1.3487 -0.1982 0.0640 Uiso 1.00 calc .
H10 H 1.1707 1.3008 -0.1778 0.0740 Uiso 1.00 calc .
H10N H 1.2254 1.2993 -0.2707 0.0761 Uiso 1.00 calc .
H11 H 1.1814 1.2885 -0.1403 0.0773 Uiso 1.00 calc .
H12 H 1.2382 1.3252 -0.1229 0.0813 Uiso 1.00 calc .
H12N H 1.3211 1.2542 -0.2247 0.1032 Uiso 1.00 calc .
H14N H 1.4220 1.6361 -0.2682 0.0563 Uiso 1.00 calc .
H14a H 1.3592 1.3673 -0.1505 0.0759 Uiso 1.00 calc .
H14b H 1.3612 1.3671 -0.1761 0.0759 Uiso 1.00 calc .
H14c H 1.3965 1.3759 -0.1622 0.0759 Uiso 1.00 calc .
H16N H 1.3347 1.5282 -0.3160 0.0550 Uiso 1.00 calc .
H17 H 1.5088 1.3895 -0.1902 0.0802 Uiso 1.00 calc .
H18 H 1.5550 1.3887 -0.1699 0.0948 Uiso 1.00 calc .
H18N H 1.2841 1.5366 -0.2305 0.0596 Uiso 1.00 calc .
H19 H 1.5683 1.4145 -0.1338 0.1034 Uiso 1.00 calc .
H20 H 1.5372 1.4440 -0.1203 0.1233 Uiso 1.00 calc .
H20N H 1.5629 1.4510 -0.2514 0.0778 Uiso 1.00 calc .
H22N H 1.5945 1.5796 -0.2205 0.0868 Uiso 1.00 calc .
H22a H 1.4866 1.5136 -0.1457 0.0664 Uiso 1.00 calc .
H22b H 1.4907 1.5152 -0.1712 0.0664 Uiso 1.00 calc .
H22c H 1.4784 1.5410 -0.1592 0.0664 Uiso 1.00 calc .
H24N H 1.5445 1.5587 -0.3029 0.0864 Uiso 1.00 calc .
H25 H 1.4538 1.6387 -0.1872 0.0689 Uiso 1.00 calc .
H26 H 1.4504 1.6814 -0.1641 0.0686 Uiso 1.00 calc .
H26N H 1.0651(3) 1.1498(2) -0.2344(2) 0.0526 Uiso 1.00 calc G
H27 H 1.4282 1.6649 -0.1285 0.0947 Uiso 1.00 calc .
H28 H 1.4091 1.6053 -0.1138 0.0960 Uiso 1.00 calc .
H28N H 1.1702(4) 1.1582(4) -0.2906(3) 0.0907 Uiso 1.00 calc G
H30N H 1.1259(4) 0.9310(4) -0.3115(2) 0.0717 Uiso 1.00 calc G
H30a H 1.3400 1.4915 -0.1494 0.0621 Uiso 1.00 calc .
H30b H 1.3418 1.4946 -0.1750 0.0621 Uiso 1.00 calc .
H30c H 1.3148 1.4562 -0.1637 0.0621 Uiso 1.00 calc .
H32N H 1.0867(3) 1.0618(4) -0.4202(2) 0.0851 Uiso 1.00 calc G
H39 H 1.4394 1.4396 -0.3389 0.0812 Uiso 1.00 calc .
H40 H 1.4598 1.4183 -0.3691 0.1165 Uiso 1.00 calc .
H41 H 1.4363 1.3505 -0.3729 0.1215 Uiso 1.00 calc .
H42 H 1.3914 1.3084 -0.3485 0.1010 Uiso 1.00 calc .
H44a H 1.3045 1.3904 -0.2882 0.0781 Uiso 1.00 calc .
H44b H 1.3191 1.3722 -0.3052 0.0781 Uiso 1.00 calc .
H44c H 1.2781 1.3493 -0.2962 0.0781 Uiso 1.00 calc .
H47 H 1.2154 1.4029 -0.2276 0.0655 Uiso 1.00 calc .
H48 H 1.1530 1.3794 -0.2389 0.0762 Uiso 1.00 calc .
H49 H 1.1220 1.3259 -0.2602 0.0839 Uiso 1.00 calc .
H50 H 1.1535 1.2936 -0.2731 0.1104 Uiso 1.00 calc .
H52a H 1.2860 1.3362 -0.2081 0.0850 Uiso 1.00 calc .
H52b H 1.2635 1.2954 -0.2175 0.0850 Uiso 1.00 calc .
H52c H 1.3010 1.3084 -0.2047 0.0850 Uiso 1.00 calc .
H55 H 1.4354 1.3379 -0.1756 0.0932 Uiso 1.00 calc .
H56 H 1.4299 1.2839 -0.1573 0.0932 Uiso 1.00 calc .
H57 H 1.3892 1.2240 -0.1696 0.1143 Uiso 1.00 calc .
H58 H 1.3409 1.2142 -0.1953 0.1206 Uiso 1.00 calc .
H60a H 1.3915 1.3077 -0.2591 0.0769 Uiso 1.00 calc .
H60b H 1.4081 1.3409 -0.2759 0.0769 Uiso 1.00 calc .
H60c H 1.4160 1.3490 -0.2508 0.0769 Uiso 1.00 calc .
H69 H 1.5313 1.6501 -0.2190 0.0795 Uiso 1.00 calc .
H70 H 1.5695 1.7154 -0.2275 0.0773 Uiso 1.00 calc .
H71 H 1.5497 1.7435 -0.2520 0.0663 Uiso 1.00 calc .
H72 H 1.4891 1.7103 -0.2680 0.0668 Uiso 1.00 calc .
H74a H 1.4309 1.5467 -0.2936 0.0639 Uiso 1.00 calc .
H74b H 1.4133 1.5696 -0.3034 0.0639 Uiso 1.00 calc .
H74c H 1.4429 1.5866 -0.2845 0.0639 Uiso 1.00 calc .
H77 H 1.3480 1.4124 -0.3362 0.0772 Uiso 1.00 calc .
H78 H 1.3284 1.4111 -0.3731 0.0825 Uiso 1.00 calc .
H79 H 1.3127 1.4567 -0.3844 0.0950 Uiso 1.00 calc .
H80 H 1.3171 1.5050 -0.3616 0.0739 Uiso 1.00 calc .
H82a H 1.2729 1.4654 -0.2672 0.0694 Uiso 1.00 calc .
H82b H 1.2953 1.4523 -0.2819 0.0694 Uiso 1.00 calc .
H82c H 1.2890 1.4415 -0.2570 0.0694 Uiso 1.00 calc .
H85 H 1.2433 1.4214 -0.1788 0.0547 Uiso 1.00 calc .
H86 H 1.1972 1.4307 -0.1623 0.0648 Uiso 1.00 calc .
H87 H 1.1859 1.4776 -0.1732 0.0710 Uiso 1.00 calc .
H88 H 1.2201 1.5185 -0.2024 0.0709 Uiso 1.00 calc .
H90a H 1.3910 1.5704 -0.2068 0.0556 Uiso 1.00 calc .
H90b H 1.3738 1.5928 -0.2178 0.0556 Uiso 1.00 calc .
H90c H 1.3475 1.5541 -0.2066 0.0556 Uiso 1.00 calc .
H99 H 1.4505 1.3260 -0.2212 0.0877 Uiso 1.00 calc .
H100 H 1.4832 1.2923 -0.2235 0.0846 Uiso 1.00 calc .
H101 H 1.5465 1.3250 -0.2340 0.1064 Uiso 1.00 calc .
H102 H 1.5782 1.3899 -0.2450 0.1047 Uiso 1.00 calc .
H104a H 1.5149 1.4715 -0.1998 0.0788 Uiso 1.00 calc .
H104b H 1.5558 1.4878 -0.2088 0.0788 Uiso 1.00 calc .
H104c H 1.5433 1.5147 -0.1985 0.0788 Uiso 1.00 calc .
H107 H 1.5173 1.6196 -0.1730 0.0832 Uiso 1.00 calc .
H108 H 1.5705 1.6675 -0.1548 0.0919 Uiso 1.00 calc .
H109 H 1.6306 1.6800 -0.1665 0.1014 Uiso 1.00 calc .
H110 H 1.6371 1.6404 -0.1919 0.1231 Uiso 1.00 calc .
H112a H 1.5420 1.5967 -0.2590 0.0707 Uiso 1.00 calc .
H112b H 1.5081 1.5765 -0.2751 0.0707 Uiso 1.00 calc .
H112c H 1.5010 1.5812 -0.2504 0.0707 Uiso 1.00 calc .
H115 H 1.4149 1.4905 -0.3418 0.0704 Uiso 1.00 calc .
H116 H 1.4431 1.5281 -0.3742 0.0873 Uiso 1.00 calc .
H117 H 1.5075 1.5650 -0.3777 0.0964 Uiso 1.00 calc .
H118 H 1.5470 1.5814 -0.3475 0.0918 Uiso 1.00 calc .
H120a H 1.4637 1.4223 -0.2793 0.0920 Uiso 1.00 calc .
H120b H 1.4789 1.4534 -0.2974 0.0920 Uiso 1.00 calc .
H120c H 1.5051 1.4398 -0.2875 0.0920 Uiso 1.00 calc .
H129 H 0.9835(3) 1.0243(2) -0.1935(2) 0.0526 Uiso 1.00 calc G
H130 H 0.9861(3) 1.0546(3) -0.1601(1) 0.0526 Uiso 1.00 calc G
H131 H 1.0191(4) 1.1209(3) -0.1582(1) 0.0526 Uiso 1.00 calc G
H132 H 1.0496(4) 1.1569(2) -0.1896(2) 0.0526 Uiso 1.00 calc G
H134a H 1.0108 1.1452 -0.2774 0.0792 Uiso 1.00 calc .
H134b H 0.9826 1.1042 -0.2850 0.0792 Uiso 1.00 calc .
H134c H 0.9969 1.1118 -0.2608 0.0792 Uiso 1.00 calc .
H135a H 1.1183 1.1237 -0.3345 0.1041 Uiso 1.00 calc .
H135b H 1.0786 1.1132 -0.3435 0.1041 Uiso 1.00 calc .
H135c H 1.1064 1.1543 -0.3360 0.1041 Uiso 1.00 calc .
H138 H 1.1816(4) 1.0475(3) -0.3222(3) 0.0907 Uiso 1.00 calc G
H139 H 1.2479(4) 1.0828(5) -0.3233(3) 0.0907 Uiso 1.00 calc G
H140 H 1.2797(3) 1.1457(5) -0.3109(3) 0.0907 Uiso 1.00 calc G
H141 H 1.2451(3) 1.1733(3) -0.2975(3) 0.0907 Uiso 1.00 calc G
H143a H 1.0838 1.0579 -0.2507 0.0790 Uiso 1.00 calc .
H143b H 1.1221 1.0805 -0.2630 0.0790 Uiso 1.00 calc .
H143c H 1.1118 1.0996 -0.2442 0.0790 Uiso 1.00 calc .
H145 H 1.1461(4) 1.0249(4) -0.3738(2) 0.0717 Uiso 1.00 calc G
H146 H 1.1941(4) 1.0178(4) -0.3903(2) 0.0717 Uiso 1.00 calc G
H147 H 1.2118(3) 0.9761(4) -0.3750(2) 0.0717 Uiso 1.00 calc G
H148 H 1.1815(4) 0.9416(4) -0.3431(2) 0.0717 Uiso 1.00 calc G
H152 H 1.1768(4) 1.1083(4) -0.3536(2) 0.0851 Uiso 1.00 calc G
H153 H 1.2297(3) 1.1468(4) -0.3755(3) 0.0851 Uiso 1.00 calc G
H154 H 1.2229(3) 1.1501(4) -0.4138(3) 0.0851 Uiso 1.00 calc G
H155 H 1.1631(4) 1.1148(4) -0.4301(2) 0.0851 Uiso 1.00 calc G
H160a H 1.0440 1.0913 -0.3733 0.1185 Uiso 1.00 calc .
H160b H 1.0435 1.0918 -0.3989 0.1185 Uiso 1.00 calc .
H160c H 1.0082 1.0854 -0.3857 0.1185 Uiso 1.00 calc .
H161a H 1.4405 1.4934 -0.2240 0.0892 Uiso 1.00 calc .
H161b H 1.4164 1.5034 -0.2395 0.0892 Uiso 1.00 calc .
H161c H 1.4040 1.4918 -0.2152 0.0892 Uiso 1.00 calc .
H162 H 1.0234 1.0008 -0.2894 0.0507 Uiso 1.00 calc .
H163a H 1.1060(4) 1.2439(5) -0.2062(2) 0.0986 Uiso 1.00 calc G
H163b H 1.1276(3) 1.2709(3) -0.2256(3) 0.0986 Uiso 1.00 calc G
H163c H 1.0941(5) 1.2724(3) -0.2146(2) 0.0986 Uiso 1.00 calc G
H164a H 1.6771(6) 1.5843(6) -0.2020(2) 0.1348 Uiso 1.00 calc G
H164b H 1.6901(5) 1.5648(5) -0.2190(3) 0.1348 Uiso 1.00 calc G
H164c H 1.7139(4) 1.6082(6) -0.2154(3) 0.1348 Uiso 1.00 calc G
H165a H 1.2606(4) 1.0953(9) -0.3695(5) 0.2121 Uiso 1.00 calc G
H165b H 1.2576(4) 1.0568(7) -0.3640(5) 0.2121 Uiso 1.00 calc G
H165c H 1.2674(6) 1.0728(8) -0.3878(4) 0.2121 Uiso 1.00 calc G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 AG1 N1 128.2(6) . . yes
O1 AG1 N9 91.2(5) . . yes
O1 AG1 N17 105.4(5) . . yes
N1 AG1 N9 111.3(5) . . yes
N1 AG1 N17 108.1(6) . . yes
N9 AG1 N17 111.4(6) . . yes
O2 AG2 N3 109.2(6) . . yes
O2 AG2 N11 93.4(7) . . yes
O2 AG2 N19 127.0(6) . . yes
N3 AG2 N11 110.9(5) . . yes
N3 AG2 N19 104.1(6) . . yes
N11 AG2 N19 111.9(7) . . yes
N5 AG3 N13 119.9(7) . . yes
N5 AG3 N21 116.6(6) . . yes
N13 AG3 N21 111.7(6) . . yes
O3 AG4 N7 93.8(5) . . yes
O3 AG4 N15 126.4(6) . . yes
O3 AG4 N23 106.4(5) . . yes
N7 AG4 N15 113.3(6) . . yes
N7 AG4 N23 112.4(6) . . yes
N15 AG4 N23 104.2(6) . . yes
N25 AG5 N25 116.6(1) . 3_675 yes
N25 AG5 N25 116.6(1) . 2_765 yes
N25 AG5 N25 116.6(1) 3_675 2_765 yes
O4 AG6 N27 104.5(4) . . yes
O4 AG6 N29 132.2(4) . . yes
O4 AG6 N31 95.5(5) . . yes
N27 AG6 N29 100.1(4) . . yes
N27 AG6 N31 112.9(3) . . yes
N29 AG6 N31 111.6(4) . . yes
O1 S1 O2 113.6(8) . . yes
O1 S1 O3 112.8(8) . . yes
O1 S1 C161 103(1) . . yes
O2 S1 O3 112(1) . . yes
O2 S1 C161 107.8(9) . . yes
O3 S1 C161 105.0(9) . . yes
O4 S2 O4 113.3(5) . 3_675 yes
O4 S2 O4 113.3(5) . 2_765 yes
O4 S2 C162 105.3(6) . . yes
O4 S2 O4 113.3(5) 3_675 2_765 yes
O4 S2 C162 105.3(6) 3_675 . yes
O4 S2 C162 105.3(6) 2_765 . yes
O5 S3 O6 112.3(8) . . yes
O5 S3 O7 114.2(8) . . yes
O5 S3 C163 107.3(6) . . yes
O6 S3 O7 112.7(7) . . yes
O6 S3 C163 103.2(7) . . yes
O7 S3 C163 106.2(6) . . yes
O8 S4 O9 112.3(10) . . yes
O8 S4 O10 112.7(9) . . yes
O8 S4 C164 103.2(9) . . yes
O9 S4 O10 114.2(8) . . yes
O9 S4 C164 107.3(8) . . yes
O10 S4 C164 106.2(10) . . yes
O11 S5 O12 112(1) . . yes
O11 S5 O13 114(1) . . yes
O11 S5 C165 107(1) . . yes
O12 S5 O13 112(1) . . yes
O12 S5 C165 103(1) . . yes
O13 S5 C165 106(1) . . yes
AG1 O1 S1 125.3(7) . . yes
AG2 O2 S1 126.6(9) . . yes
AG4 O3 S1 126(1) . . yes
AG6 O4 S2 123.7(9) . . yes
AG1 N1 C7 134(1) . . yes
AG1 N1 C8 121(1) . . yes
C7 N1 C8 104(1) . . yes
C7 N2 C13 108(1) . . yes
C7 N2 H2N 125.7 . . no
C13 N2 H2N 125.7 . . no
AG2 N3 C15 127(1) . . yes
AG2 N3 C16 126(1) . . yes
C15 N3 C16 106(1) . . yes
C15 N4 C21 106(1) . . yes
C15 N4 H4N 126.7 . . no
C21 N4 H4N 126.7 . . no
AG3 N5 C23 132(1) . . yes
AG3 N5 C24 121(1) . . yes
C23 N5 C24 105(1) . . yes
C23 N6 C29 107(1) . . yes
C23 N6 H6N 126.1 . . no
C29 N6 H6N 126.1 . . no
AG4 N7 C37 128(1) . . yes
AG4 N7 C38 124(1) . . yes
C37 N7 C38 106(1) . . yes
C37 N8 C43 109(1) . . yes
C37 N8 H8N 125.1 . . no
C43 N8 H8N 125.2 . . no
AG1 N9 C45 130(1) . . yes
AG1 N9 C46 125(1) . . yes
C45 N9 C46 104(1) . . yes
C45 N10 C51 104(1) . . yes
C45 N10 H10N 127.7 . . no
C51 N10 H10N 127.6 . . no
AG2 N11 C53 130(1) . . yes
AG2 N11 C54 120(1) . . yes
C53 N11 C54 106(1) . . yes
C53 N12 C59 106(1) . . yes
C53 N12 H12N 126.8 . . no
C59 N12 H12N 126.4 . . no
AG3 N13 C67 132(1) . . yes
AG3 N13 C68 122(1) . . yes
C67 N13 C68 104(1) . . yes
C67 N14 C73 106(1) . . yes
C67 N14 H14N 126.6 . . no
C73 N14 H14N 126.8 . . no
AG4 N15 C75 129(1) . . yes
AG4 N15 C76 119(1) . . yes
C75 N15 C76 103(1) . . yes
C75 N16 C81 106(1) . . yes
C75 N16 H16N 126.6 . . no
C81 N16 H16N 126.5 . . no
AG1 N17 C83 131(1) . . yes
AG1 N17 C84 121(1) . . yes
C83 N17 C84 105(1) . . yes
C83 N18 C89 108(1) . . yes
C83 N18 H18N 125.6 . . no
C89 N18 H18N 125.6 . . no
AG2 N19 C97 128(1) . . yes
AG2 N19 C98 120(1) . . yes
C97 N19 C98 106(2) . . yes
C97 N20 C103 106(1) . . yes
C97 N20 H20N 126.6 . . no
C103 N20 H20N 126.8 . . no
AG3 N21 C105 135(1) . . yes
AG3 N21 C106 116(1) . . yes
C105 N21 C106 105(1) . . yes
C105 N22 C111 106(1) . . yes
C105 N22 H22N 126.8 . . no
C111 N22 H22N 126.9 . . no
AG4 N23 C113 129(1) . . yes
AG4 N23 C114 124(1) . . yes
C113 N23 C114 105(1) . . yes
C113 N24 C119 104(1) . . yes
C113 N24 H24N 127.9 . . no
C119 N24 H24N 127.7 . . no
AG5 N25 C127 133.2(7) . . yes
AG5 N25 C128 119.2(5) . . yes
C127 N25 C128 106.1(7) . . yes
C127 N26 C133 107.7(6) . . yes
C127 N26 H26N 124.8 . . no
C133 N26 H26N 127.4 . . no
AG6 N27 C136 119.3(9) . . yes
AG6 N27 C137 120.8(8) . . yes
C136 N27 C137 106.1(9) . . yes
C136 N28 C142 107(1) . . yes
C136 N28 H28N 124.8 . . no
C142 N28 H28N 127.4 . . no
AG6 N29 C144 123.5(7) . . yes
AG6 N29 C150 126.5(9) . . yes
C144 N29 C150 106(1) . . yes
C149 N30 C150 107.7(10) . . yes
C149 N30 H30N 127.4 . . no
C150 N30 H30N 124.8 . . no
AG6 N31 C151 126.1(8) . . yes
AG6 N31 C157 124.8(7) . . yes
C151 N31 C157 106.1(9) . . yes
C156 N32 C157 107.7(9) . . yes
C156 N32 H32N 127.4 . . no
C157 N32 H32N 124.8 . . no
C2 C1 C6 119(1) . . yes
C2 C1 C7 119(1) . . yes
C6 C1 C7 120(2) . . yes
C1 C2 C3 118(1) . . yes
C1 C2 C14 119(1) . . yes
C3 C2 C14 122(2) . . yes
C2 C3 C4 121(2) . . yes
C2 C3 C15 119(1) . . yes
C4 C3 C15 118(1) . . yes
C3 C4 C5 116(1) . . yes
C3 C4 C22 121(2) . . yes
C5 C4 C22 121(1) . . yes
C4 C5 C6 123(1) . . yes
C4 C5 C23 118(1) . . yes
C6 C5 C23 117(2) . . yes
C1 C6 C5 119(2) . . yes
C1 C6 C30 117(1) . . yes
C5 C6 C30 122(1) . . yes
N1 C7 N2 113(1) . . yes
N1 C7 C1 123(1) . . yes
N2 C7 C1 123(1) . . yes
N1 C8 C9 129(1) . . yes
N1 C8 C13 107(1) . . yes
C9 C8 C13 122(1) . . yes
C8 C9 C10 117(1) . . yes
C8 C9 H9 121.3 . . no
C10 C9 H9 121.3 . . no
C9 C10 C11 118(1) . . yes
C9 C10 H10 120.9 . . no
C11 C10 H10 121.1 . . no
C10 C11 C12 122(1) . . yes
C10 C11 H11 118.5 . . no
C12 C11 H11 118.7 . . no
C11 C12 C13 117(1) . . yes
C11 C12 H12 121.0 . . no
C13 C12 H12 121.3 . . no
N2 C13 C8 106(1) . . yes
N2 C13 C12 132(1) . . yes
C8 C13 C12 120(1) . . yes
C2 C14 H14a 109.5 . . no
C2 C14 H14b 109.5 . . no
C2 C14 H14c 109.5 . . no
H14a C14 H14b 109.5 . . no
H14a C14 H14c 109.4 . . no
H14b C14 H14c 109.5 . . no
N3 C15 N4 111(2) . . yes
N3 C15 C3 127(1) . . yes
N4 C15 C3 120(1) . . yes
N3 C16 C17 133(1) . . yes
N3 C16 C21 110(2) . . yes
C17 C16 C21 116(2) . . yes
C16 C17 C18 122(2) . . yes
C16 C17 H17 119.0 . . no
C18 C17 H17 118.7 . . no
C17 C18 C19 119(2) . . yes
C17 C18 H18 120.2 . . no
C19 C18 H18 119.8 . . no
C18 C19 C20 120(2) . . yes
C18 C19 H19 120.3 . . no
C20 C19 H19 119.7 . . no
C19 C20 C21 120(2) . . yes
C19 C20 H20 119.9 . . no
C21 C20 H20 119.4 . . no
N4 C21 C16 105(2) . . yes
N4 C21 C20 134(2) . . yes
C16 C21 C20 120(2) . . yes
C4 C22 H22a 109.5 . . no
C4 C22 H22b 109.5 . . no
C4 C22 H22c 109.5 . . no
H22a C22 H22b 109.5 . . no
H22a C22 H22c 109.5 . . no
H22b C22 H22c 109.5 . . no
N5 C23 N6 111(1) . . yes
N5 C23 C5 127(1) . . yes
N6 C23 C5 120(1) . . yes
N5 C24 C25 131(1) . . yes
N5 C24 C29 108(1) . . yes
C25 C24 C29 120(1) . . yes
C24 C25 C26 118(1) . . yes
C24 C25 H25 120.7 . . no
C26 C25 H25 120.8 . . no
C25 C26 C27 120(1) . . yes
C25 C26 H26 119.6 . . no
C27 C26 H26 119.7 . . no
C26 C27 C28 123(2) . . yes
C26 C27 H27 118.0 . . no
C28 C27 H27 118.2 . . no
C27 C28 C29 115(1) . . yes
C27 C28 H28 122.2 . . no
C29 C28 H28 122.3 . . no
N6 C29 C24 106(1) . . yes
N6 C29 C28 132(1) . . yes
C24 C29 C28 121(1) . . yes
C6 C30 H30a 109.5 . . no
C6 C30 H30b 109.5 . . no
C6 C30 H30c 109.6 . . no
H30a C30 H30b 109.4 . . no
H30a C30 H30c 109.5 . . no
H30b C30 H30c 109.4 . . no
C32 C31 C36 118(1) . . yes
C32 C31 C37 118(2) . . yes
C36 C31 C37 122(2) . . yes
C31 C32 C33 120(2) . . yes
C31 C32 C44 120(1) . . yes
C33 C32 C44 118(2) . . yes
C32 C33 C34 118(2) . . yes
C32 C33 C45 119(2) . . yes
C34 C33 C45 122(1) . . yes
C33 C34 C35 120(1) . . yes
C33 C34 C52 120(2) . . yes
C35 C34 C52 118(2) . . yes
C34 C35 C36 119(2) . . yes
C34 C35 C53 121(1) . . yes
C36 C35 C53 118(2) . . yes
C31 C36 C35 121(2) . . yes
C31 C36 C60 119(1) . . yes
C35 C36 C60 118(1) . . yes
N7 C37 N8 110(1) . . yes
N7 C37 C31 126(2) . . yes
N8 C37 C31 122(1) . . yes
N7 C38 C39 131(2) . . yes
N7 C38 C43 108(1) . . yes
C39 C38 C43 120(2) . . yes
C38 C39 C40 119(2) . . yes
C38 C39 H39 120.1 . . no
C40 C39 H39 120.0 . . no
C39 C40 C41 118(2) . . yes
C39 C40 H40 120.8 . . no
C41 C40 H40 120.8 . . no
C40 C41 C42 120(2) . . yes
C40 C41 H41 119.9 . . no
C42 C41 H41 119.9 . . no
C41 C42 C43 119(2) . . yes
C41 C42 H42 120.5 . . no
C43 C42 H42 120.4 . . no
N8 C43 C38 104(2) . . yes
N8 C43 C42 133(2) . . yes
C38 C43 C42 121(1) . . yes
C32 C44 H44a 109.5 . . no
C32 C44 H44b 109.4 . . no
C32 C44 H44c 109.5 . . no
H44a C44 H44b 109.5 . . no
H44a C44 H44c 109.6 . . no
H44b C44 H44c 109.5 . . no
N9 C45 N10 113(2) . . yes
N9 C45 C33 125(1) . . yes
N10 C45 C33 121(1) . . yes
N9 C46 C47 129(1) . . yes
N9 C46 C51 105(2) . . yes
C47 C46 C51 125(1) . . yes
C46 C47 C48 116(1) . . yes
C46 C47 H47 121.6 . . no
C48 C47 H47 121.6 . . no
C47 C48 C49 122(2) . . yes
C47 C48 H48 118.8 . . no
C49 C48 H48 118.8 . . no
C48 C49 C50 121(2) . . yes
C48 C49 H49 119.1 . . no
C50 C49 H49 119.3 . . no
C49 C50 C51 115(2) . . yes
C49 C50 H50 122.3 . . no
C51 C50 H50 122.6 . . no
N10 C51 C46 112(1) . . yes
N10 C51 C50 129(2) . . yes
C46 C51 C50 118(2) . . yes
C34 C52 H52a 109.5 . . no
C34 C52 H52b 109.5 . . no
C34 C52 H52c 109.6 . . no
H52a C52 H52b 109.4 . . no
H52a C52 H52c 109.5 . . no
H52b C52 H52c 109.5 . . no
N11 C53 N12 111(2) . . yes
N11 C53 C35 124(1) . . yes
N12 C53 C35 123(1) . . yes
N11 C54 C55 131(1) . . yes
N11 C54 C59 107(1) . . yes
C55 C54 C59 121(2) . . yes
C54 C55 C56 117(1) . . yes
C54 C55 H55 121.7 . . no
C56 C55 H55 121.3 . . no
C55 C56 C57 122(2) . . yes
C55 C56 H56 118.9 . . no
C57 C56 H56 118.5 . . no
C56 C57 C58 119(3) . . yes
C56 C57 H57 120.3 . . no
C58 C57 H57 119.7 . . no
C57 C58 C59 116(2) . . yes
C57 C58 H58 122.1 . . no
C59 C58 H58 121.8 . . no
N12 C59 C54 108(2) . . yes
N12 C59 C58 129(1) . . yes
C54 C59 C58 122(2) . . yes
C36 C60 H60a 109.5 . . no
C36 C60 H60b 109.5 . . no
C36 C60 H60c 109.4 . . no
H60a C60 H60b 109.5 . . no
H60a C60 H60c 109.5 . . no
H60b C60 H60c 109.4 . . no
C62 C61 C66 120(1) . . yes
C62 C61 C67 117(1) . . yes
C66 C61 C67 121(1) . . yes
C61 C62 C63 119(1) . . yes
C61 C62 C74 120(1) . . yes
C63 C62 C74 120(1) . . yes
C62 C63 C64 121(1) . . yes
C62 C63 C75 120(1) . . yes
C64 C63 C75 117(1) . . yes
C63 C64 C65 119(1) . . yes
C63 C64 C82 120(1) . . yes
C65 C64 C82 120(1) . . yes
C64 C65 C66 120(1) . . yes
C64 C65 C83 122(1) . . yes
C66 C65 C83 117(1) . . yes
C61 C66 C65 118(1) . . yes
C61 C66 C90 120(1) . . yes
C65 C66 C90 120(1) . . yes
N13 C67 N14 112(1) . . yes
N13 C67 C61 125(1) . . yes
N14 C67 C61 121(1) . . yes
N13 C68 C69 129(2) . . yes
N13 C68 C73 111(1) . . yes
C69 C68 C73 119(1) . . yes
C68 C69 C70 118(2) . . yes
C68 C69 H69 120.6 . . no
C70 C69 H69 120.8 . . no
C69 C70 C71 121(1) . . yes
C69 C70 H70 119.5 . . no
C71 C70 H70 119.4 . . no
C70 C71 C72 121(1) . . yes
C70 C71 H71 119.2 . . no
C72 C71 H71 119.2 . . no
C71 C72 C73 117(2) . . yes
C71 C72 H72 121.1 . . no
C73 C72 H72 121.4 . . no
N14 C73 C68 105(1) . . yes
N14 C73 C72 132(2) . . yes
C68 C73 C72 122(1) . . yes
C62 C74 H74a 109.5 . . no
C62 C74 H74b 109.5 . . no
C62 C74 H74c 109.5 . . no
H74a C74 H74b 109.5 . . no
H74a C74 H74c 109.4 . . no
H74b C74 H74c 109.5 . . no
N15 C75 N16 114(1) . . yes
N15 C75 C63 124(1) . . yes
N16 C75 C63 121(2) . . yes
N15 C76 C77 128(2) . . yes
N15 C76 C81 108(1) . . yes
C77 C76 C81 123(1) . . yes
C76 C77 C78 117(2) . . yes
C76 C77 H77 121.0 . . no
C78 C77 H77 121.0 . . no
C77 C78 C79 117(2) . . yes
C77 C78 H78 121.2 . . no
C79 C78 H78 121.2 . . no
C78 C79 C80 126(1) . . yes
C78 C79 H79 116.8 . . no
C80 C79 H79 116.9 . . no
C79 C80 C81 112(2) . . yes
C79 C80 H80 123.7 . . no
C81 C80 H80 123.6 . . no
N16 C81 C76 107(1) . . yes
N16 C81 C80 130(2) . . yes
C76 C81 C80 121(1) . . yes
C64 C82 H82a 109.5 . . no
C64 C82 H82b 109.5 . . no
C64 C82 H82c 109.5 . . no
H82a C82 H82b 109.5 . . no
H82a C82 H82c 109.4 . . no
H82b C82 H82c 109.4 . . no
N17 C83 N18 112(1) . . yes
N17 C83 C65 127(2) . . yes
N18 C83 C65 120(1) . . yes
N17 C84 C85 131(2) . . yes
N17 C84 C89 107(1) . . yes
C85 C84 C89 120(2) . . yes
C84 C85 C86 116(2) . . yes
C84 C85 H85 121.5 . . no
C86 C85 H85 121.6 . . no
C85 C86 C87 123(1) . . yes
C85 C86 H86 118.5 . . no
C87 C86 H86 118.4 . . no
C86 C87 C88 121(2) . . yes
C86 C87 H87 119.4 . . no
C88 C87 H87 119.4 . . no
C87 C88 C89 117(2) . . yes
C87 C88 H88 121.3 . . no
C89 C88 H88 121.2 . . no
N18 C89 C84 105(2) . . yes
N18 C89 C88 134(2) . . yes
C84 C89 C88 120(1) . . yes
C66 C90 H90a 109.5 . . no
C66 C90 H90b 109.5 . . no
C66 C90 H90c 109.4 . . no
H90a C90 H90b 109.5 . . no
H90a C90 H90c 109.5 . . no
H90b C90 H90c 109.5 . . no
C92 C91 C96 122(2) . . yes
C92 C91 C97 119(1) . . yes
C96 C91 C97 117(1) . . yes
C91 C92 C93 118(1) . . yes
C91 C92 C104 122(2) . . yes
C93 C92 C104 119(1) . . yes
C92 C93 C94 123(1) . . yes
C92 C93 C105 118(1) . . yes
C94 C93 C105 117(2) . . yes
C93 C94 C95 116(2) . . yes
C93 C94 C112 122(1) . . yes
C95 C94 C112 121(1) . . yes
C94 C95 C96 120(1) . . yes
C94 C95 C113 119(1) . . yes
C96 C95 C113 119(1) . . yes
C91 C96 C95 118(1) . . yes
C91 C96 C120 121(2) . . yes
C95 C96 C120 119(1) . . yes
N19 C97 N20 113(2) . . yes
N19 C97 C91 126(2) . . yes
N20 C97 C91 120(1) . . yes
N19 C98 C99 130(2) . . yes
N19 C98 C103 107(1) . . yes
C99 C98 C103 121(2) . . yes
C98 C99 C100 119(2) . . yes
C98 C99 H99 120.2 . . no
C100 C99 H99 120.6 . . no
C99 C100 C101 117(2) . . yes
C99 C100 H100 121.0 . . no
C101 C100 H100 121.4 . . no
C100 C101 C102 124(3) . . yes
C100 C101 H101 117.5 . . no
C102 C101 H101 118.0 . . no
C101 C102 C103 114(2) . . yes
C101 C102 H102 122.7 . . no
C103 C102 H102 123.1 . . no
N20 C103 C98 106(2) . . yes
N20 C103 C102 130(1) . . yes
C98 C103 C102 122(2) . . yes
C92 C104 H104a 109.6 . . no
C92 C104 H104b 109.4 . . no
C92 C104 H104c 109.4 . . no
H104a C104 H104b 109.5 . . no
H104a C104 H104c 109.5 . . no
H104b C104 H104c 109.4 . . no
N21 C105 N22 111(1) . . yes
N21 C105 C93 130(1) . . yes
N22 C105 C93 117(2) . . yes
N21 C106 C107 129(2) . . yes
N21 C106 C111 111(2) . . yes
C107 C106 C111 119(1) . . yes
C106 C107 C108 120(2) . . yes
C106 C107 H107 119.8 . . no
C108 C107 H107 119.9 . . no
C107 C108 C109 117(2) . . yes
C107 C108 H108 121.3 . . no
C109 C108 H108 121.4 . . no
C108 C109 C110 122(1) . . yes
C108 C109 H109 118.8 . . no
C110 C109 H109 119.0 . . no
C109 C110 C111 116(2) . . yes
C109 C110 H110 121.8 . . no
C111 C110 H110 121.8 . . no
N22 C111 C106 105(1) . . yes
N22 C111 C110 130(2) . . yes
C106 C111 C110 124(2) . . yes
C94 C112 H112a 109.5 . . no
C94 C112 H112b 109.5 . . no
C94 C112 H112c 109.5 . . no
H112a C112 H112b 109.5 . . no
H112a C112 H112c 109.4 . . no
H112b C112 H112c 109.5 . . no
N23 C113 N24 113(1) . . yes
N23 C113 C95 130(1) . . yes
N24 C113 C95 115(1) . . yes
N23 C114 C115 128(1) . . yes
N23 C114 C119 110(1) . . yes
C115 C114 C119 120(1) . . yes
C114 C115 C116 113(1) . . yes
C114 C115 H115 123.0 . . no
C116 C115 H115 123.1 . . no
C115 C116 C117 122(2) . . yes
C115 C116 H116 118.5 . . no
C117 C116 H116 118.9 . . no
C116 C117 C118 123(2) . . yes
C116 C117 H117 118.0 . . no
C118 C117 H117 118.5 . . no
C117 C118 C119 112(1) . . yes
C117 C118 H118 123.7 . . no
C119 C118 H118 123.9 . . no
N24 C119 C114 106(1) . . yes
N24 C119 C118 127(1) . . yes
C114 C119 C118 126(1) . . yes
C96 C120 H120a 109.5 . . no
C96 C120 H120b 109.5 . . no
C96 C120 H120c 109.5 . . no
H120a C120 H120b 109.4 . . no
H120a C120 H120c 109.5 . . no
H120b C120 H120c 109.5 . . no
C122 C121 C126 121(1) . . yes
C122 C121 C127 121(1) . . yes
C126 C121 C127 116(1) . . yes
C121 C122 C123 117(2) . . yes
C121 C122 C134 121(1) . . yes
C123 C122 C134 121(2) . . yes
C122 C123 C124 125(2) . . yes
C122 C123 C150 118(2) . 2_765 yes
C124 C123 C150 116(1) . 2_765 yes
C123 C124 C125 117(1) . . yes
C123 C124 C135 122(2) . . yes
C125 C124 C135 119(2) . . yes
C124 C125 C126 122(2) . . yes
C124 C125 C136 119(1) . . yes
C126 C125 C136 118(1) . . yes
C121 C126 C125 116(1) . . yes
C121 C126 C143 121(1) . . yes
C125 C126 C143 122(2) . . yes
N25 C127 N26 111.1(7) . . yes
N25 C127 C121 130(1) . . yes
N26 C127 C121 118.5(10) . . yes
N25 C128 C129 131.7(7) . . yes
N25 C128 C133 108.3(6) . . yes
C129 C128 C133 120.0(6) . . yes
C128 C129 C130 120.0(7) . . yes
C128 C129 H129 120.0 . . no
C130 C129 H129 120.0 . . no
C129 C130 C131 120.0(7) . . yes
C129 C130 H130 120.0 . . no
C131 C130 H130 120.0 . . no
C130 C131 C132 120.0(7) . . yes
C130 C131 H131 120.0 . . no
C132 C131 H131 120.0 . . no
C131 C132 C133 120.0(7) . . yes
C131 C132 H132 120.0 . . no
C133 C132 H132 120.0 . . no
N26 C133 C128 106.8(6) . . yes
N26 C133 C132 133.2(6) . . yes
C128 C133 C132 120.0(6) . . yes
C122 C134 H134a 109.4 . . no
C122 C134 H134b 109.4 . . no
C122 C134 H134c 109.4 . . no
H134a C134 H134b 109.6 . . no
H134a C134 H134c 109.5 . . no
H134b C134 H134c 109.5 . . no
C124 C135 H135a 109.3 . . no
C124 C135 H135b 109.6 . . no
C124 C135 H135c 109.6 . . no
H135a C135 H135b 109.3 . . no
H135a C135 H135c 109.4 . . no
H135b C135 H135c 109.6 . . no
N27 C136 N28 111(1) . . yes
N27 C136 C125 130(1) . . yes
N28 C136 C125 118(1) . . yes
N27 C137 C138 131.7(9) . . yes
N27 C137 C142 108(1) . . yes
C138 C137 C142 120.0(9) . . yes
C137 C138 C139 120(1) . . yes
C137 C138 H138 120.0 . . no
C139 C138 H138 120.0 . . no
C138 C139 C140 120(1) . . yes
C138 C139 H139 120.0 . . no
C140 C139 H139 120.0 . . no
C139 C140 C141 120.0(10) . . yes
C139 C140 H140 120.0 . . no
C141 C140 H140 120.0 . . no
C140 C141 C142 120.0(9) . . yes
C140 C141 H141 120.0 . . no
C142 C141 H141 120.0 . . no
N28 C142 C137 106.8(9) . . yes
N28 C142 C141 133.2(10) . . yes
C137 C142 C141 119(1) . . yes
C126 C143 H143a 109.5 . . no
C126 C143 H143b 109.4 . . no
C126 C143 H143c 109.4 . . no
H143a C143 H143b 109.5 . . no
H143a C143 H143c 109.5 . . no
H143b C143 H143c 109.4 . . no
N29 C144 C145 131(1) . . yes
N29 C144 C149 108.3(8) . . yes
C145 C144 C149 120.0(10) . . yes
C144 C145 C146 119(1) . . yes
C144 C145 H145 120.0 . . no
C146 C145 H145 120.0 . . no
C145 C146 C147 120.0(9) . . yes
C145 C146 H146 120.0 . . no
C147 C146 H146 120.0 . . no
C146 C147 C148 119(1) . . yes
C146 C147 H147 120.0 . . no
C148 C147 H147 120.0 . . no
C147 C148 C149 120(1) . . yes
C147 C148 H148 120.0 . . no
C149 C148 H148 120.0 . . no
N30 C149 C144 106.8(10) . . yes
N30 C149 C148 133(1) . . yes
C144 C149 C148 120.0(8) . . yes
N29 C150 N30 111.1(10) . . yes
N29 C150 C123 126(1) . 3_675 yes
N30 C150 C123 120(1) . 3_675 yes
N31 C151 C152 131.7(9) . . yes
N31 C151 C156 108.3(8) . . yes
C152 C151 C156 120.0(8) . . yes
C151 C152 C153 120.0(9) . . yes
C151 C152 H152 120.0 . . no
C153 C152 H152 120.0 . . no
C152 C153 C154 120.0(9) . . yes
C152 C153 H153 120.0 . . no
C154 C153 H153 120.0 . . no
C153 C154 C155 120.0(9) . . yes
C153 C154 H154 120.0 . . no
C155 C154 H154 120.0 . . no
C154 C155 C156 120.0(9) . . yes
C154 C155 H155 120.0 . . no
C156 C155 H155 120.0 . . no
N32 C156 C151 106.8(8) . . yes
N32 C156 C155 133.2(9) . . yes
C151 C156 C155 120.0(8) . . yes
N31 C157 N32 111.1(8) . . yes
N31 C157 C158 128(1) . . yes
N32 C157 C158 120(1) . . yes
C157 C158 C159 119(1) . . yes
C157 C158 C159 117(2) . 3_675 yes
C159 C158 C159 123(2) . 3_675 yes
C158 C159 C158 116(2) . 2_765 yes
C158 C159 C160 122(1) . . yes
C158 C159 C160 121(2) 2_765 . yes
C159 C160 H160a 109.4 . . no
C159 C160 H160b 109.5 . . no
C159 C160 H160c 109.4 . . no
H160a C160 H160b 109.5 . . no
H160a C160 H160c 109.5 . . no
H160b C160 H160c 109.5 . . no
S1 C161 H161a 109.4 . . no
S1 C161 H161b 109.4 . . no
S1 C161 H161c 109.4 . . no
H161a C161 H161b 109.6 . . no
H161a C161 H161c 109.5 . . no
H161b C161 H161c 109.5 . . no
S2 C162 H162 105.1 . . no
S2 C162 H162 105.1 . 3_675 no
S2 C162 H162 105.1 . 2_765 no
H162 C162 H162 113.5 . 3_675 no
H162 C162 H162 113.5 . 2_765 no
H162 C162 H162 113.5 3_675 2_765 no
S3 C163 H163a 111.6 . . no
S3 C163 H163b 109.7 . . no
S3 C163 H163c 110.9 . . no
H163a C163 H163b 108.0 . . no
H163a C163 H163c 109.4 . . no
H163b C163 H163c 107.1 . . no
S4 C164 H164a 109.7 . . no
S4 C164 H164b 110.9 . . no
S4 C164 H164c 111.6 . . no
H164a C164 H164b 107.1 . . no
H164a C164 H164c 108.0 . . no
H164b C164 H164c 109.4 . . no
S5 C165 H165a 111.6 . . no
S5 C165 H165b 110.9 . . no
S5 C165 H165c 109.7 . . no
H165a C165 H165b 109.4 . . no
H165a C165 H165c 108.0 . . no
H165b C165 H165c 107.1 . . no
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 O1 2.37(1) . yes
AG1 N1 2.29(1) . yes
AG1 N9 2.34(1) . yes
AG1 N17 2.36(2) . yes
AG2 O2 2.39(2) . yes
AG2 N3 2.38(1) . yes
AG2 N11 2.33(1) . yes
AG2 N19 2.31(2) . yes
AG3 N5 2.24(1) . yes
AG3 N13 2.27(2) . yes
AG3 N21 2.28(2) . yes
AG4 O3 2.39(1) . yes
AG4 N7 2.32(2) . yes
AG4 N15 2.31(2) . yes
AG4 N23 2.32(1) . yes
AG5 N25 2.294(9) . yes
AG5 N25 2.294(9) 3_675 yes
AG5 N25 2.294(9) 2_765 yes
AG6 O4 2.36(1) . yes
AG6 N27 2.42(1) . yes
AG6 N29 2.30(1) . yes
AG6 N31 2.33(1) . yes
S1 O1 1.48(2) . yes
S1 O2 1.48(2) . yes
S1 O3 1.48(2) . yes
S1 C161 1.73(2) . yes
S2 O4 1.486(10) . yes
S2 O4 1.486(10) 3_675 yes
S2 O4 1.486(10) 2_765 yes
S2 C162 1.75(3) . yes
S3 O5 1.46(1) . yes
S3 O6 1.47(2) . yes
S3 O7 1.475(10) . yes
S3 C163 1.69(1) . yes
S4 O8 1.47(2) . yes
S4 O9 1.460(10) . yes
S4 O10 1.47(1) . yes
S4 C164 1.69(2) . yes
S5 O11 1.46(3) . yes
S5 O12 1.47(2) . yes
S5 O13 1.47(2) . yes
S5 C165 1.69(2) . yes
N1 C7 1.33(2) . yes
N1 C8 1.44(2) . yes
N2 C7 1.33(2) . yes
N2 C13 1.36(2) . yes
N2 H2N 0.950 . no
N3 C15 1.33(3) . yes
N3 C16 1.35(3) . yes
N4 C15 1.39(3) . yes
N4 C21 1.37(4) . yes
N4 H4N 0.950 . no
N5 C23 1.35(2) . yes
N5 C24 1.40(3) . yes
N6 C23 1.35(3) . yes
N6 C29 1.37(3) . yes
N6 H6N 0.950 . no
N7 C37 1.35(2) . yes
N7 C38 1.44(3) . yes
N8 C37 1.37(3) . yes
N8 C43 1.40(3) . yes
N8 H8N 0.950 . no
N9 C45 1.33(3) . yes
N9 C46 1.43(3) . yes
N10 C45 1.35(2) . yes
N10 C51 1.31(4) . yes
N10 H10N 0.949 . no
N11 C53 1.33(3) . yes
N11 C54 1.38(3) . yes
N12 C53 1.32(3) . yes
N12 C59 1.36(3) . yes
N12 H12N 0.951 . no
N13 C67 1.32(3) . yes
N13 C68 1.38(2) . yes
N14 C67 1.35(3) . yes
N14 C73 1.38(2) . yes
N14 H14N 0.950 . no
N15 C75 1.33(3) . yes
N15 C76 1.45(2) . yes
N16 C75 1.33(3) . yes
N16 C81 1.37(2) . yes
N16 H16N 0.950 . no
N17 C83 1.31(2) . yes
N17 C84 1.41(3) . yes
N18 C83 1.35(3) . yes
N18 C89 1.35(2) . yes
N18 H18N 0.950 . no
N19 C97 1.30(2) . yes
N19 C98 1.45(4) . yes
N20 C97 1.34(3) . yes
N20 C103 1.42(3) . yes
N20 H20N 0.950 . no
N21 C105 1.28(3) . yes
N21 C106 1.39(2) . yes
N22 C105 1.37(2) . yes
N22 C111 1.39(3) . yes
N22 H22N 0.950 . no
N23 C113 1.24(3) . yes
N23 C114 1.39(2) . yes
N24 C113 1.39(2) . yes
N24 C119 1.38(3) . yes
N24 H24N 0.950 . no
N25 C127 1.31(1) . yes
N25 C128 1.37(1) . yes
N26 C127 1.36(1) . yes
N26 C133 1.323(10) . yes
N26 H26N 0.940 . no
N27 C136 1.31(2) . yes
N27 C137 1.37(1) . yes
N28 C136 1.36(1) . yes
N28 C142 1.32(2) . yes
N28 H28N 0.940 . no
N29 C144 1.37(1) . yes
N29 C150 1.31(2) . yes
N30 C149 1.32(1) . yes
N30 C150 1.36(2) . yes
N30 H30N 0.940 . no
N31 C151 1.37(1) . yes
N31 C157 1.31(2) . yes
N32 C156 1.32(1) . yes
N32 C157 1.36(2) . yes
N32 H32N 0.940 . no
C1 C2 1.41(3) . yes
C1 C6 1.38(3) . yes
C1 C7 1.48(2) . yes
C2 C3 1.40(2) . yes
C2 C14 1.50(3) . yes
C3 C4 1.40(3) . yes
C3 C15 1.49(4) . yes
C4 C5 1.39(3) . yes
C4 C22 1.50(2) . yes
C5 C6 1.36(2) . yes
C5 C23 1.51(3) . yes
C6 C30 1.51(3) . yes
C8 C9 1.36(3) . yes
C8 C13 1.41(3) . yes
C9 C10 1.42(2) . yes
C9 H9 0.950 . no
C10 C11 1.46(3) . yes
C10 H10 0.951 . no
C11 C12 1.35(3) . yes
C11 H11 0.950 . no
C12 C13 1.38(2) . yes
C12 H12 0.949 . no
C14 H14a 0.950 . no
C14 H14b 0.950 . no
C14 H14c 0.951 . no
C16 C17 1.42(4) . yes
C16 C21 1.43(3) . yes
C17 C18 1.33(4) . yes
C17 H17 0.950 . no
C18 C19 1.42(4) . yes
C18 H18 0.950 . no
C19 C20 1.35(5) . yes
C19 H19 0.951 . no
C20 C21 1.38(4) . yes
C20 H20 0.952 . no
C22 H22a 0.950 . no
C22 H22b 0.950 . no
C22 H22c 0.950 . no
C24 C25 1.41(3) . yes
C24 C29 1.39(3) . yes
C25 C26 1.33(3) . yes
C25 H25 0.950 . no
C26 C27 1.39(3) . yes
C26 H26 0.949 . no
C27 C28 1.37(3) . yes
C27 H27 0.949 . no
C28 C29 1.41(4) . yes
C28 H28 0.950 . no
C30 H30a 0.950 . no
C30 H30b 0.951 . no
C30 H30c 0.950 . no
C31 C32 1.43(3) . yes
C31 C36 1.38(3) . yes
C31 C37 1.40(3) . yes
C32 C33 1.40(3) . yes
C32 C44 1.51(3) . yes
C33 C34 1.42(3) . yes
C33 C45 1.49(4) . yes
C34 C35 1.37(4) . yes
C34 C52 1.54(3) . yes
C35 C36 1.41(3) . yes
C35 C53 1.49(3) . yes
C36 C60 1.55(4) . yes
C38 C39 1.35(3) . yes
C38 C43 1.43(3) . yes
C39 C40 1.38(4) . yes
C39 H39 0.950 . no
C40 C41 1.49(4) . yes
C40 H40 0.950 . no
C41 C42 1.35(3) . yes
C41 H41 0.949 . no
C42 C43 1.35(4) . yes
C42 H42 0.951 . no
C44 H44a 0.949 . no
C44 H44b 0.951 . no
C44 H44c 0.950 . no
C46 C47 1.35(4) . yes
C46 C51 1.36(3) . yes
C47 C48 1.38(3) . yes
C47 H47 0.950 . no
C48 C49 1.38(3) . yes
C48 H48 0.950 . no
C49 C50 1.41(5) . yes
C49 H49 0.950 . no
C50 C51 1.47(4) . yes
C50 H50 0.951 . no
C52 H52a 0.951 . no
C52 H52b 0.950 . no
C52 H52c 0.950 . no
C54 C55 1.34(3) . yes
C54 C59 1.37(3) . yes
C55 C56 1.42(4) . yes
C55 H55 0.949 . no
C56 C57 1.35(4) . yes
C56 H56 0.949 . no
C57 C58 1.40(4) . yes
C57 H57 0.952 . no
C58 C59 1.41(4) . yes
C58 H58 0.950 . no
C60 H60a 0.949 . no
C60 H60b 0.950 . no
C60 H60c 0.951 . no
C61 C62 1.44(2) . yes
C61 C66 1.39(2) . yes
C61 C67 1.49(2) . yes
C62 C63 1.35(2) . yes
C62 C74 1.52(2) . yes
C63 C64 1.42(2) . yes
C63 C75 1.49(3) . yes
C64 C65 1.40(3) . yes
C64 C82 1.49(2) . yes
C65 C66 1.43(2) . yes
C65 C83 1.46(2) . yes
C66 C90 1.50(2) . yes
C68 C69 1.40(3) . yes
C68 C73 1.37(3) . yes
C69 C70 1.42(3) . yes
C69 H69 0.950 . no
C70 C71 1.33(4) . yes
C70 H70 0.950 . no
C71 C72 1.40(3) . yes
C71 H71 0.948 . no
C72 C73 1.40(3) . yes
C72 H72 0.950 . no
C74 H74a 0.951 . no
C74 H74b 0.949 . no
C74 H74c 0.951 . no
C76 C77 1.37(3) . yes
C76 C81 1.37(4) . yes
C77 C78 1.39(3) . yes
C77 H77 0.950 . no
C78 C79 1.43(4) . yes
C78 H78 0.950 . no
C79 C80 1.38(4) . yes
C79 H79 0.950 . no
C80 C81 1.44(3) . yes
C80 H80 0.950 . no
C82 H82a 0.950 . no
C82 H82b 0.950 . no
C82 H82c 0.951 . no
C84 C85 1.40(2) . yes
C84 C89 1.40(4) . yes
C85 C86 1.37(3) . yes
C85 H85 0.950 . no
C86 C87 1.36(4) . yes
C86 H86 0.950 . no
C87 C88 1.39(3) . yes
C87 H87 0.949 . no
C88 C89 1.40(4) . yes
C88 H88 0.950 . no
C90 H90a 0.950 . no
C90 H90b 0.950 . no
C90 H90c 0.951 . no
C91 C92 1.38(3) . yes
C91 C96 1.37(3) . yes
C91 C97 1.50(4) . yes
C92 C93 1.37(3) . yes
C92 C104 1.55(3) . yes
C93 C94 1.37(3) . yes
C93 C105 1.53(3) . yes
C94 C95 1.44(3) . yes
C94 C112 1.52(3) . yes
C95 C96 1.40(3) . yes
C95 C113 1.52(3) . yes
C96 C120 1.51(3) . yes
C98 C99 1.39(3) . yes
C98 C103 1.37(3) . yes
C99 C100 1.38(5) . yes
C99 H99 0.950 . no
C100 C101 1.39(4) . yes
C100 H100 0.951 . no
C101 C102 1.43(4) . yes
C101 H101 0.949 . no
C102 C103 1.38(5) . yes
C102 H102 0.948 . no
C104 H104a 0.949 . no
C104 H104b 0.951 . no
C104 H104c 0.950 . no
C106 C107 1.38(4) . yes
C106 C111 1.32(3) . yes
C107 C108 1.38(3) . yes
C107 H107 0.950 . no
C108 C109 1.39(4) . yes
C108 H108 0.950 . no
C109 C110 1.38(4) . yes
C109 H109 0.950 . no
C110 C111 1.36(3) . yes
C110 H110 0.950 . no
C112 H112a 0.950 . no
C112 H112b 0.950 . no
C112 H112c 0.950 . no
C114 C115 1.38(3) . yes
C114 C119 1.33(3) . yes
C115 C116 1.43(3) . yes
C115 H115 0.950 . no
C116 C117 1.38(4) . yes
C116 H116 0.951 . no
C117 C118 1.33(4) . yes
C117 H117 0.951 . no
C118 C119 1.44(3) . yes
C118 H118 0.948 . no
C120 H120a 0.950 . no
C120 H120b 0.950 . no
C120 H120c 0.950 . no
C121 C122 1.40(3) . yes
C121 C126 1.42(3) . yes
C121 C127 1.51(2) . yes
C122 C123 1.33(3) . yes
C122 C134 1.52(4) . yes
C123 C124 1.36(4) . yes
C123 C150 1.54(3) 2_765 yes
C124 C125 1.38(3) . yes
C124 C135 1.57(3) . yes
C125 C126 1.38(3) . yes
C125 C136 1.49(3) . yes
C126 C143 1.49(3) . yes
C128 C129 1.395(10) . yes
C128 C133 1.395(9) . yes
C129 C130 1.39(1) . yes
C129 H129 0.950 . no
C130 C131 1.39(1) . yes
C130 H130 0.950 . no
C131 C132 1.40(1) . yes
C131 H131 0.950 . no
C132 C133 1.39(1) . yes
C132 H132 0.950 . no
C134 H134a 0.950 . no
C134 H134b 0.949 . no
C134 H134c 0.950 . no
C135 H135a 0.952 . no
C135 H135b 0.950 . no
C135 H135c 0.949 . no
C137 C138 1.39(2) . yes
C137 C142 1.39(1) . yes
C138 C139 1.39(2) . yes
C138 H138 0.950 . no
C139 C140 1.39(2) . yes
C139 H139 0.950 . no
C140 C141 1.39(2) . yes
C140 H140 0.950 . no
C141 C142 1.39(1) . yes
C141 H141 0.950 . no
C143 H143a 0.949 . no
C143 H143b 0.950 . no
C143 H143c 0.951 . no
C144 C145 1.39(1) . yes
C144 C149 1.39(1) . yes
C145 C146 1.39(2) . yes
C145 H145 0.950 . no
C146 C147 1.39(2) . yes
C146 H146 0.950 . no
C147 C148 1.39(1) . yes
C147 H147 0.950 . no
C148 C149 1.39(2) . yes
C148 H148 0.950 . no
C151 C152 1.39(1) . yes
C151 C156 1.39(1) . yes
C152 C153 1.39(1) . yes
C152 H152 0.950 . no
C153 C154 1.39(2) . yes
C153 H153 0.950 . no
C154 C155 1.39(1) . yes
C154 H154 0.950 . no
C155 C156 1.39(1) . yes
C155 H155 0.950 . no
C157 C158 1.50(2) . yes
C158 C159 1.43(4) . yes
C158 C159 1.38(3) 3_675 yes
C159 C160 1.46(4) . yes
C160 H160a 0.950 . no
C160 H160b 0.949 . no
C160 H160c 0.950 . no
C161 H161a 0.950 . no
C161 H161b 0.950 . no
C161 H161c 0.950 . no
C162 H162 0.972 . no
C162 H162 0.972 3_675 no
C162 H162 0.972 2_765 no
C163 H163a 0.946 . no
C163 H163b 0.973 . no
C163 H163c 0.956 . no
C164 H164a 0.973 . no
C164 H164b 0.956 . no
C164 H164c 0.946 . no
C165 H165a 0.946 . no
C165 H165b 0.956 . no
C165 H165c 0.973 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S3 O16 3.60(2) 2_765
O5 O19 2.85(3) .
O5 O16 2.90(2) 2_765
O5 C49 3.46(2) .
O5 C50 3.52(2) .
O6 N26 2.80(1) .
O6 O16 3.18(2) 2_765
O7 O14 2.69(2) .
O7 N26 3.43(2) .
O7 C132 3.58(1) .
O8 O15 2.79(2) .
O8 N22 3.27(2) .
O8 C110 3.35(3) .
O9 N22 2.92(3) .
O11 N8 2.78(2) 10_774
O11 C60 3.51(2) 10_774
O11 C36 3.58(3) 10_774
O12 C140 3.37(2) 10_774
O13 C139 3.57(3) .
O14 O20 2.74(3) .
O14 N6 2.85(2) 16_774
O15 O19 2.61(3) 2_875
O15 O20 2.73(2) 2_875
O15 N2 2.83(2) 17_564
O16 N30 2.76(2) .
O17 N24 2.84(2) .
O18 O20 2.71(3) .
O18 N4 2.73(3) 16_774
O19 C49 3.57(3) .
O19 C41 3.58(3) 11_464
O21 N14 2.80(3) .
N4 C164 3.48(2) 18_644
C10 C10 3.37(5) 16_774
C11 C86 3.53(2) 16_774
C20 C57 3.54(5) 17_564
C21 C164 3.38(3) 18_644
C21 C57 3.59(4) 17_564
C26 C87 3.45(3) 2_875
C26 C88 3.51(3) 2_875
C27 C129 3.35(3) 16_774
C28 C143 3.45(3) 17_564
C28 C129 3.48(3) 16_774
C41 C148 3.56(3) 10_774
C44 C118 3.58(3) 11_464
C51 C117 3.52(4) 11_464
C57 C104 3.38(3) 18_644
C60 C147 3.57(2) 10_774
C70 C88 3.33(3) 2_875
C71 C88 3.43(3) 2_875
C71 C89 3.51(3) 2_875
C120 C147 3.59(3) 10_774
C146 C165 3.42(2) .
