#------------------------------------------------------------------------------
#$Date: 2019-11-08 03:53:20 +0200 (Fri, 08 Nov 2019) $
#$Revision: 225216 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/66/7156670.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_7156670
loop_
_publ_author_name
'Lewis, James E. M.'
_publ_section_title
;
 Self-templated synthesis of amide catenanes and formation of a catenane
 coordination polymer.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2442
_journal_page_last               2447
_journal_paper_doi               10.1039/c9ob00107g
_journal_volume                  17
_journal_year                    2019
_chemical_formula_moiety         'C58 H66 Ag N6 O14, C F3 O3 S, 4(C4 H10 O)'
_chemical_formula_sum            'C75 H106 Ag F3 N6 O21 S'
_chemical_formula_weight         1624.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-02-01 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.512(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.3764(9)
_cell_length_b                   22.9821(8)
_cell_length_c                   26.0316(10)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9110
_cell_measurement_theta_min      2.5200
_cell_volume                     15900.2(11)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0382
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28653
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.250
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             6848
_exptl_crystal_size_max          0.669
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.298
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         15974
_refine_ls_number_restraints     1390
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1318P)²+57.6426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11086
_reflns_number_total             15974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ob00107g2.cif
_cod_data_source_block           Ag-4g_OTf
_cod_depositor_comments
'Adding full bibliography for 7156668--7156670.cif.'
_cod_database_code               7156670
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25105(2) 0.43660(2) 0.20826(2) 0.05019(15) Uani 1 1 d . . . . .
N1 N 0.32741(14) 0.4664(2) 0.21925(17) 0.0513(10) Uani 1 1 d . . . . .
C2 C 0.36322(16) 0.4819(2) 0.2663(2) 0.0451(11) Uani 1 1 d . . . . .
H2A H 0.354817 0.484344 0.298494 0.054 Uiso 1 1 calc R U . . .
C3 C 0.41242(16) 0.4946(2) 0.27011(18) 0.0421(10) Uani 1 1 d . . . . .
C4 C 0.42423(16) 0.4901(2) 0.22280(19) 0.0445(11) Uani 1 1 d . . . . .
H4A H 0.457501 0.497771 0.223980 0.053 Uiso 1 1 calc R U . . .
C5 C 0.38745(16) 0.4746(2) 0.17424(19) 0.0439(11) Uani 1 1 d . . . . .
C6 C 0.33960(17) 0.4636(2) 0.1745(2) 0.0501(12) Uani 1 1 d . . . . .
H6A H 0.314059 0.453567 0.140811 0.060 Uiso 1 1 calc R U . . .
C7 C 0.44979(16) 0.5113(2) 0.32423(19) 0.0459(11) Uani 1 1 d . . . . .
O7 O 0.44675(14) 0.4933(2) 0.36698(15) 0.0703(12) Uani 1 1 d . . . . .
N8 N 0.48726(14) 0.5469(2) 0.32318(16) 0.0502(10) Uani 1 1 d . . . . .
H8A H 0.488201 0.558988 0.290654 0.060 Uiso 1 1 calc R U . . .
C9 C 0.52608(19) 0.5663(3) 0.3733(2) 0.0577(15) Uani 1 1 d . . . . .
H9A H 0.533961 0.534532 0.400751 0.069 Uiso 1 1 calc R U . . .
H9B H 0.513433 0.599863 0.388538 0.069 Uiso 1 1 calc R U . . .
C10 C 0.57423(18) 0.5841(2) 0.36315(19) 0.0483(12) Uani 1 1 d . . . . .
C11 C 0.5835(2) 0.6414(3) 0.3539(2) 0.0597(14) Uani 1 1 d . . . . .
H11A H 0.559637 0.670675 0.353007 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6274(2) 0.6559(3) 0.3459(3) 0.0630(14) Uani 1 1 d . . . . .
H12A H 0.633432 0.695329 0.339202 0.076 Uiso 1 1 calc R U . . .
C13 C 0.66276(17) 0.6142(2) 0.34754(19) 0.0454(11) Uani 1 1 d . . . . .
C14 C 0.65350(19) 0.5572(2) 0.35534(19) 0.0470(11) Uani 1 1 d . . . . .
H14A H 0.677046 0.527939 0.355089 0.056 Uiso 1 1 calc R U . . .
C15 C 0.60894(18) 0.5425(2) 0.36370(19) 0.0464(11) Uani 1 1 d . . . . .
H15A H 0.602643 0.503006 0.369874 0.056 Uiso 1 1 calc R U . . .
O16 O 0.70530(13) 0.63413(17) 0.33970(15) 0.0572(9) Uani 1 1 d . . . . .
C17 C 0.74358(18) 0.5941(3) 0.3426(2) 0.0515(12) Uani 1 1 d . . . . .
H17A H 0.731252 0.565382 0.312469 0.062 Uiso 1 1 calc R U . . .
H17B H 0.753937 0.572983 0.377909 0.062 Uiso 1 1 calc R U . . .
C18 C 0.78707(19) 0.6268(3) 0.3376(2) 0.0605(15) Uani 1 1 d . . . . .
H18A H 0.795786 0.659544 0.363981 0.073 Uiso 1 1 calc R U . . .
H18B H 0.816676 0.600761 0.346494 0.073 Uiso 1 1 calc R U . . .
O19 O 0.77453(12) 0.64845(18) 0.28309(13) 0.0557(9) Uani 1 1 d . . . . .
C20 C 0.8144(2) 0.6835(3) 0.2783(2) 0.0624(15) Uani 1 1 d . . . . .
H20A H 0.844297 0.659010 0.282757 0.075 Uiso 1 1 calc R U . . .
H20B H 0.823962 0.713654 0.307315 0.075 Uiso 1 1 calc R U . . .
C21 C 0.7968(2) 0.7115(3) 0.2231(2) 0.0590(14) Uani 1 1 d . . . . .
H21A H 0.763940 0.730646 0.216420 0.071 Uiso 1 1 calc R U . . .
H21B H 0.821243 0.741679 0.221612 0.071 Uiso 1 1 calc R U . . .
O22 O 0.79206(12) 0.66926(16) 0.18246(13) 0.0505(8) Uani 1 1 d . . . . .
C23 C 0.7680(2) 0.6925(3) 0.1284(2) 0.0533(12) Uani 1 1 d . . . . .
H23A H 0.788943 0.723783 0.121493 0.064 Uiso 1 1 calc R U . . .
H23B H 0.734959 0.709308 0.125275 0.064 Uiso 1 1 calc R U . . .
C24 C 0.76073(18) 0.6457(2) 0.08735(19) 0.0500(12) Uani 1 1 d . . . . .
H24A H 0.743869 0.661459 0.049973 0.060 Uiso 1 1 calc R U . . .
H24B H 0.793714 0.629565 0.089551 0.060 Uiso 1 1 calc R U . . .
O25 O 0.73077(11) 0.60164(16) 0.09831(12) 0.0482(8) Uani 1 1 d . . . . .
C26 C 0.71155(17) 0.5613(3) 0.0543(2) 0.0507(13) Uani 1 1 d . . . . .
H26A H 0.739332 0.537689 0.050467 0.061 Uiso 1 1 calc R U . . .
H26B H 0.694931 0.582338 0.019453 0.061 Uiso 1 1 calc R U . . .
C27 C 0.67438(17) 0.5226(2) 0.0668(2) 0.0502(12) Uani 1 1 d . . . . .
H27A H 0.662392 0.491868 0.038570 0.060 Uiso 1 1 calc R U . . .
H27B H 0.690213 0.503778 0.102998 0.060 Uiso 1 1 calc R U . . .
O28 O 0.63359(12) 0.55821(15) 0.06707(13) 0.0474(8) Uani 1 1 d . . . . .
C29 C 0.59193(16) 0.5311(2) 0.07119(17) 0.0424(11) Uani 1 1 d . . . . .
C30 C 0.55253(18) 0.5669(3) 0.06704(19) 0.0497(12) Uani 1 1 d . . . . .
H30A H 0.555988 0.607705 0.063750 0.060 Uiso 1 1 calc R U . . .
C31 C 0.50676(18) 0.5440(3) 0.06759(19) 0.0529(13) Uani 1 1 d . . . . .
H31A H 0.479294 0.569237 0.064041 0.063 Uiso 1 1 calc R U . . .
C32 C 0.50176(18) 0.4855(3) 0.07322(18) 0.0533(14) Uani 1 1 d . . . . .
C33 C 0.5426(2) 0.4499(3) 0.0790(2) 0.0607(15) Uani 1 1 d . . . . .
H33A H 0.539593 0.409167 0.083508 0.073 Uiso 1 1 calc R U . . .
C34 C 0.58840(19) 0.4725(3) 0.0783(2) 0.0529(13) Uani 1 1 d . . . . .
H34A H 0.616285 0.447617 0.082710 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4515(2) 0.4602(3) 0.0694(2) 0.0648(17) Uani 1 1 d . . . . .
H35A H 0.424456 0.479172 0.038990 0.078 Uiso 1 1 calc R U . . .
H35B H 0.451003 0.418097 0.061131 0.078 Uiso 1 1 calc R U . . .
N36 N 0.44181(14) 0.4684(2) 0.12066(15) 0.0497(10) Uani 1 1 d . . . . .
H36A H 0.467646 0.473850 0.152360 0.060 Uiso 1 1 calc R U . . .
C37 C 0.39471(18) 0.4678(2) 0.1203(2) 0.0495(12) Uani 1 1 d . . . . .
O37 O 0.35769(13) 0.4623(2) 0.07756(14) 0.0698(12) Uani 1 1 d . . . . .
N41 N 0.17218(13) 0.43174(18) 0.20233(14) 0.0392(9) Uani 1 1 d . . . . .
C42 C 0.14804(16) 0.3801(2) 0.19542(17) 0.0407(10) Uani 1 1 d . . . . .
H42A H 0.164523 0.346452 0.188790 0.049 Uiso 1 1 calc R U . . .
C43 C 0.10008(14) 0.3742(2) 0.19761(17) 0.0369(9) Uani 1 1 d . . . . .
C44 C 0.07711(15) 0.4235(2) 0.20902(17) 0.0375(10) Uani 1 1 d . . . . .
H44A H 0.044329 0.420872 0.210877 0.045 Uiso 1 1 calc R U . . .
C45 C 0.10196(15) 0.4761(2) 0.21764(16) 0.0366(9) Uani 1 1 d . . . . .
C46 C 0.14924(15) 0.4785(2) 0.21308(17) 0.0383(10) Uani 1 1 d . . . . .
H46A H 0.165991 0.514946 0.217819 0.046 Uiso 1 1 calc R U . . .
C47 C 0.07805(16) 0.3143(2) 0.18860(18) 0.0412(10) Uani 1 1 d . . . . .
O47 O 0.10169(14) 0.27419(16) 0.17935(17) 0.0599(9) Uani 1 1 d . . . . .
N48 N 0.03147(15) 0.30805(19) 0.19007(18) 0.0517(10) Uani 1 1 d . . . . .
H48A H 0.013652 0.339923 0.191789 0.062 Uiso 1 1 calc R U . . .
C49 C 0.0089(2) 0.2499(3) 0.1889(2) 0.0603(14) Uani 1 1 d . . . . .
H49A H 0.021381 0.222902 0.166903 0.072 Uiso 1 1 calc R U . . .
H49B H -0.028159 0.252490 0.171543 0.072 Uiso 1 1 calc R U . . .
C50 C 0.0224(2) 0.2270(2) 0.2461(2) 0.0560(13) Uani 1 1 d . . . . .
C51 C -0.0092(2) 0.2392(3) 0.2767(3) 0.0611(14) Uani 1 1 d . . . . .
H51A H -0.040415 0.258287 0.259284 0.073 Uiso 1 1 calc R U . . .
C52 C 0.0045(2) 0.2242(3) 0.3303(3) 0.0623(15) Uani 1 1 d . . . . .
H52A H -0.017547 0.232051 0.349809 0.075 Uiso 1 1 calc R U . . .
C53 C 0.0502(2) 0.1976(2) 0.3567(2) 0.0566(13) Uani 1 1 d . . . . .
C54 C 0.0809(2) 0.1842(3) 0.3276(3) 0.0647(15) Uani 1 1 d . . . . .
H54A H 0.112109 0.165137 0.345170 0.078 Uiso 1 1 calc R U . . .
C55 C 0.0665(2) 0.1983(3) 0.2737(2) 0.0610(14) Uani 1 1 d . . . . .
H55A H 0.087955 0.187931 0.254137 0.073 Uiso 1 1 calc R U . . .
O56 O 0.06121(14) 0.1864(2) 0.41168(16) 0.0669(11) Uani 1 1 d . . . . .
C57 C 0.1148(2) 0.1836(3) 0.4453(2) 0.0641(15) Uani 1 1 d . . . . .
H57A H 0.128730 0.144985 0.441697 0.077 Uiso 1 1 calc R U . . .
H57B H 0.133761 0.213695 0.433334 0.077 Uiso 1 1 calc R U . . .
C58 C 0.1190(2) 0.1939(3) 0.5023(2) 0.0673(15) Uani 1 1 d D . . . .
H58A H 0.098269 0.165151 0.513156 0.081 Uiso 1 1 calc R U . . .
H58B H 0.154455 0.189021 0.526733 0.081 Uiso 1 1 calc R U . . .
O59 O 0.10245(16) 0.2510(2) 0.50762(15) 0.0713(11) Uani 1 1 d D . . . .
C60 C 0.1125(4) 0.2720(4) 0.5604(3) 0.065(2) Uani 0.690(4) 1 d D U P A 1
H60A H 0.149357 0.275993 0.579028 0.078 Uiso 0.690(4) 1 calc R U P A 1
H60B H 0.100093 0.243901 0.581526 0.078 Uiso 0.690(4) 1 calc R U P A 1
C61 C 0.0876(4) 0.3307(4) 0.5597(4) 0.066(2) Uani 0.690(4) 1 d D U P A 1
H61A H 0.052509 0.329635 0.533478 0.079 Uiso 0.690(4) 1 calc R U P A 1
H61B H 0.086710 0.339502 0.596555 0.079 Uiso 0.690(4) 1 calc R U P A 1
O62 O 0.1148(2) 0.3746(3) 0.5439(3) 0.0668(16) Uani 0.690(4) 1 d D U P A 1
C63 C 0.0892(4) 0.4287(3) 0.5316(4) 0.065(2) Uani 0.690(4) 1 d D U P A 1
H63A H 0.082194 0.442985 0.564041 0.078 Uiso 0.690(4) 1 calc R U P A 1
H63B H 0.056657 0.423564 0.501157 0.078 Uiso 0.690(4) 1 calc R U P A 1
C64 C 0.1199(4) 0.4707(3) 0.5159(4) 0.070(2) Uani 0.690(4) 1 d D U P A 1
H64A H 0.149016 0.481340 0.548823 0.084 Uiso 0.690(4) 1 calc R U P A 1
H64B H 0.133116 0.452276 0.489354 0.084 Uiso 0.690(4) 1 calc R U P A 1
O65 O 0.0938(2) 0.5215(2) 0.4925(2) 0.0695(16) Uani 0.690(4) 1 d D U P A 1
C66 C 0.0883(4) 0.5603(4) 0.5323(4) 0.078(3) Uani 0.690(4) 1 d D U P A 1
H66A H 0.121814 0.574041 0.556521 0.093 Uiso 0.690(4) 1 calc R U P A 1
H66B H 0.071869 0.540246 0.555141 0.093 Uiso 0.690(4) 1 calc R U P A 1
C67 C 0.0568(4) 0.6111(4) 0.5032(4) 0.081(3) Uani 0.690(4) 1 d D U P A 1
H67A H 0.026565 0.596590 0.473518 0.098 Uiso 0.690(4) 1 calc R U P A 1
H67B H 0.045510 0.633248 0.529369 0.098 Uiso 0.690(4) 1 calc R U P A 1
O68 O 0.0839(3) 0.6484(3) 0.4806(3) 0.0858(19) Uani 0.690(4) 1 d D U P A 1
C69 C 0.0812(2) 0.6424(3) 0.42653(19) 0.063(2) Uani 0.690(4) 1 d DG U P A 1
C70 C 0.0467(2) 0.6074(3) 0.3878(3) 0.064(2) Uani 0.690(4) 1 d G U P A 1
H70A H 0.022399 0.586001 0.397503 0.077 Uiso 0.690(4) 1 calc R U P A 1
C71 C 0.0478(2) 0.6036(3) 0.3349(2) 0.065(2) Uani 0.690(4) 1 d G U P A 1
H71A H 0.024156 0.579645 0.308477 0.078 Uiso 0.690(4) 1 calc R U P A 1
C72 C 0.0833(2) 0.6349(3) 0.32076(18) 0.0568(19) Uani 0.690(4) 1 d DG U P A 1
C73 C 0.1178(2) 0.6699(3) 0.3595(2) 0.075(2) Uani 0.690(4) 1 d G U P A 1
H73A H 0.142152 0.691282 0.349789 0.091 Uiso 0.690(4) 1 calc R U P A 1
C74 C 0.1168(2) 0.6737(3) 0.4124(2) 0.077(2) Uani 0.690(4) 1 d G U P A 1
H74A H 0.140396 0.697638 0.438816 0.092 Uiso 0.690(4) 1 calc R U P A 1
C60' C 0.1062(12) 0.2537(7) 0.5652(6) 0.064(5) Uiso 0.310(4) 1 d D U P A 2
H60C H 0.089307 0.219580 0.574390 0.077 Uiso 0.310(4) 1 calc R U P A 2
H60D H 0.141886 0.253711 0.589595 0.077 Uiso 0.310(4) 1 calc R U P A 2
C61' C 0.0820(8) 0.3064(6) 0.5718(7) 0.058(4) Uiso 0.310(4) 1 d D U P A 2
H61C H 0.045308 0.303267 0.551679 0.070 Uiso 0.310(4) 1 calc R U P A 2
H61D H 0.087292 0.312205 0.611168 0.070 Uiso 0.310(4) 1 calc R U P A 2
O62' O 0.1012(7) 0.3550(5) 0.5520(8) 0.062(4) Uiso 0.310(4) 1 d D U P A 2
C63' C 0.0735(6) 0.4054(6) 0.5521(10) 0.074(4) Uiso 0.310(4) 1 d D U P A 2
H63C H 0.074708 0.413086 0.589985 0.089 Uiso 0.310(4) 1 calc R U P A 2
H63D H 0.037934 0.398870 0.528906 0.089 Uiso 0.310(4) 1 calc R U P A 2
C64' C 0.0927(7) 0.4565(7) 0.5318(10) 0.070(4) Uiso 0.310(4) 1 d D U P A 2
H64C H 0.094427 0.447687 0.495266 0.084 Uiso 0.310(4) 1 calc R U P A 2
H64D H 0.069196 0.489473 0.527606 0.084 Uiso 0.310(4) 1 calc R U P A 2
O65' O 0.1410(5) 0.4725(5) 0.5681(5) 0.070(3) Uiso 0.310(4) 1 d D U P A 2
C66' C 0.1594(6) 0.5216(8) 0.5488(9) 0.089(5) Uiso 0.310(4) 1 d D U P A 2
H66C H 0.193945 0.528680 0.574741 0.107 Uiso 0.310(4) 1 calc R U P A 2
H66D H 0.162539 0.510464 0.513386 0.107 Uiso 0.310(4) 1 calc R U P A 2
C67' C 0.1355(8) 0.5725(7) 0.5409(7) 0.086(5) Uiso 0.310(4) 1 d D U P A 2
H67C H 0.159953 0.602565 0.539324 0.104 Uiso 0.310(4) 1 calc R U P A 2
H67D H 0.127145 0.580549 0.574016 0.104 Uiso 0.310(4) 1 calc R U P A 2
O68' O 0.0911(6) 0.5812(7) 0.4949(6) 0.088(4) Uiso 0.310(4) 1 d D U P A 2
C69' C 0.0933(6) 0.5974(7) 0.4423(4) 0.074(4) Uiso 0.310(4) 1 d DG U P A 2
C70' C 0.0482(5) 0.5903(8) 0.3988(6) 0.065(4) Uiso 0.310(4) 1 d G U P A 2
H70B H 0.018821 0.578291 0.405467 0.078 Uiso 0.310(4) 1 calc R U P A 2
C71' C 0.0461(5) 0.6007(8) 0.3454(5) 0.053(4) Uiso 0.310(4) 1 d G U P A 2
H71B H 0.015263 0.595804 0.315632 0.064 Uiso 0.310(4) 1 calc R U P A 2
C72' C 0.0890(6) 0.6183(7) 0.3356(4) 0.057(4) Uiso 0.310(4) 1 d DG U P A 2
C73' C 0.1341(5) 0.6254(7) 0.3791(5) 0.072(4) Uiso 0.310(4) 1 d G U P A 2
H73B H 0.163455 0.637413 0.372442 0.086 Uiso 0.310(4) 1 calc R U P A 2
C74' C 0.1362(4) 0.6150(7) 0.4325(4) 0.082(5) Uiso 0.310(4) 1 d G U P A 2
H74B H 0.167014 0.619900 0.462278 0.099 Uiso 0.310(4) 1 calc R U P A 2
C75 C 0.0871(2) 0.6261(3) 0.2692(3) 0.0744(18) Uani 1 1 d D . . . .
H75A H 0.108259 0.657872 0.263440 0.089 Uiso 0.690(4) 1 calc R U P A 1
H75B H 0.053008 0.631410 0.241637 0.089 Uiso 0.690(4) 1 calc R U P A 1
H75C H 0.052159 0.632613 0.244051 0.089 Uiso 0.310(4) 1 calc R U P A 2
H75D H 0.108121 0.659378 0.266211 0.089 Uiso 0.310(4) 1 calc R U P A 2
N76 N 0.10680(16) 0.57179(18) 0.25610(19) 0.0517(10) Uani 1 1 d . . . . .
H76A H 0.140316 0.567504 0.265686 0.062 Uiso 1 1 calc R U . . .
C77 C 0.07705(16) 0.5286(2) 0.23056(19) 0.0418(10) Uani 1 1 d . . . . .
O77 O 0.03078(12) 0.53029(17) 0.21728(14) 0.0526(9) Uani 1 1 d . . . . .
S80 S 0.25958(12) 0.57503(17) 0.30712(19) 0.0911(11) Uani 0.610(3) 1 d D U P B
1
O81 O 0.2534(4) 0.5588(5) 0.2500(4) 0.120(3) Uani 0.610(3) 1 d D U P B 1
O82 O 0.2145(3) 0.5720(5) 0.3188(5) 0.100(2) Uani 0.610(3) 1 d D U P B 1
O83 O 0.2998(4) 0.5385(5) 0.3443(5) 0.151(3) Uani 0.610(3) 1 d D U P B 1
C80 C 0.2900(4) 0.6433(4) 0.3246(5) 0.139(3) Uani 0.610(3) 1 d D U P B 1
F81 F 0.2862(5) 0.6669(5) 0.3695(4) 0.160(3) Uani 0.610(3) 1 d D U P B 1
F82 F 0.3395(4) 0.6396(6) 0.3317(5) 0.176(3) Uani 0.610(3) 1 d D U P B 1
F83 F 0.2754(5) 0.6824(5) 0.2845(5) 0.175(3) Uani 0.610(3) 1 d D U P B 1
S80' S 0.2461(6) 0.5864(7) 0.2660(7) 0.142(3) Uiso 0.187(3) 1 d D U P C 2
O81' O 0.2559(11) 0.5266(8) 0.2860(12) 0.127(4) Uiso 0.187(3) 1 d D U P C 2
O82' O 0.2510(11) 0.5946(14) 0.2133(8) 0.130(4) Uiso 0.187(3) 1 d D U P C 2
O83' O 0.2060(8) 0.6119(13) 0.2796(13) 0.135(4) Uiso 0.187(3) 1 d D U P C 2
C80' C 0.3027(7) 0.6214(9) 0.3121(8) 0.138(3) Uiso 0.187(3) 1 d D U P C 2
F81' F 0.3073(11) 0.6769(9) 0.3019(12) 0.139(4) Uiso 0.187(3) 1 d D U P C 2
F82' F 0.3016(11) 0.6163(14) 0.3618(8) 0.146(4) Uiso 0.187(3) 1 d D U P C 2
F83' F 0.3430(8) 0.5951(13) 0.3084(12) 0.149(4) Uiso 0.187(3) 1 d D U P C 2
S80" S 0.2532(6) 0.5977(8) 0.2976(7) 0.134(3) Uiso 0.203(3) 1 d D U P D 3
O81" O 0.2706(12) 0.5778(15) 0.2552(10) 0.143(4) Uiso 0.203(3) 1 d D U P D 3
O82" O 0.2412(11) 0.6598(9) 0.2955(11) 0.137(4) Uiso 0.203(3) 1 d D U P D 3
O83" O 0.2171(10) 0.5628(14) 0.3112(14) 0.118(4) Uiso 0.203(3) 1 d D U P D 3
C80" C 0.3081(7) 0.5935(9) 0.3602(7) 0.141(4) Uiso 0.203(3) 1 d D U P D 3
F81" F 0.3012(10) 0.5503(11) 0.3905(10) 0.147(4) Uiso 0.203(3) 1 d D U P D 3
F82" F 0.3142(10) 0.6422(10) 0.3895(10) 0.144(4) Uiso 0.203(3) 1 d D U P D 3
F83" F 0.3507(7) 0.5841(14) 0.3520(11) 0.153(4) Uiso 0.203(3) 1 d D U P D 3
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N41 Ag1 N1 164.32(16) . .
N41 Ag1 O19 90.10(12) . 6_565
N1 Ag1 O19 98.67(15) . 6_565
N41 Ag1 O25 94.11(11) . 6_565
N1 Ag1 O25 94.00(12) . 6_565
O19 Ag1 O25 114.64(11) 6_565 6_565
N41 Ag1 O22 115.29(13) . 6_565
N1 Ag1 O22 80.37(14) . 6_565
O19 Ag1 O22 62.22(10) 6_565 6_565
O25 Ag1 O22 57.39(9) 6_565 6_565
C6 N1 C2 118.0(4) . .
C6 N1 Ag1 114.8(3) . .
C2 N1 Ag1 127.0(3) . .
N1 C2 C3 122.8(4) . .
C4 C3 C2 117.9(4) . .
C4 C3 C7 123.1(4) . .
C2 C3 C7 119.0(4) . .
C5 C4 C3 119.5(4) . .
C4 C5 C6 118.2(4) . .
C4 C5 C37 125.4(4) . .
C6 C5 C37 116.3(4) . .
N1 C6 C5 123.6(4) . .
O7 C7 N8 122.2(4) . .
O7 C7 C3 121.5(4) . .
N8 C7 C3 116.3(4) . .
C7 N8 C9 121.5(4) . .
N8 C9 C10 111.5(4) . .
C15 C10 C11 119.1(5) . .
C15 C10 C9 119.6(5) . .
C11 C10 C9 121.3(5) . .
C12 C11 C10 119.8(5) . .
C11 C12 C13 121.1(5) . .
C14 C13 O16 124.6(5) . .
C14 C13 C12 119.7(5) . .
O16 C13 C12 115.7(5) . .
C13 C14 C15 119.1(5) . .
C10 C15 C14 121.1(5) . .
C13 O16 C17 118.6(4) . .
O16 C17 C18 108.4(5) . .
O19 C18 C17 109.7(4) . .
C18 O19 C20 110.7(4) . .
C18 O19 Ag1 112.4(3) . 6_665
C20 O19 Ag1 110.6(3) . 6_665
O19 C20 C21 108.6(4) . .
O22 C21 C20 109.7(5) . .
C21 O22 C23 111.6(4) . .
C21 O22 Ag1 110.4(3) . 6_665
C23 O22 Ag1 116.8(3) . 6_665
O22 C23 C24 109.7(4) . .
O25 C24 C23 108.4(4) . .
C24 O25 C26 113.1(3) . .
C24 O25 Ag1 119.9(2) . 6_665
C26 O25 Ag1 119.4(3) . 6_665
O25 C26 C27 108.1(4) . .
O28 C27 C26 107.3(4) . .
C29 O28 C27 117.7(4) . .
C30 C29 C34 120.5(4) . .
C30 C29 O28 115.2(5) . .
C34 C29 O28 124.2(5) . .
C29 C30 C31 120.6(5) . .
C32 C31 C30 120.1(5) . .
C31 C32 C33 118.7(5) . .
C31 C32 C35 120.2(5) . .
C33 C32 C35 120.9(6) . .
C32 C33 C34 121.5(6) . .
C29 C34 C33 118.5(5) . .
N36 C35 C32 111.4(4) . .
C37 N36 C35 120.0(4) . .
O37 C37 N36 122.6(4) . .
O37 C37 C5 120.0(4) . .
N36 C37 C5 117.4(4) . .
C46 N41 C42 118.2(4) . .
C46 N41 Ag1 120.3(3) . .
C42 N41 Ag1 120.8(3) . .
N41 C42 C43 122.6(4) . .
C42 C43 C44 118.0(4) . .
C42 C43 C47 116.4(4) . .
C44 C43 C47 125.6(4) . .
C45 C44 C43 119.9(4) . .
C44 C45 C46 118.4(4) . .
C44 C45 C77 119.3(4) . .
C46 C45 C77 122.3(4) . .
N41 C46 C45 122.8(4) . .
O47 C47 N48 122.9(5) . .
O47 C47 C43 120.0(4) . .
N48 C47 C43 117.1(4) . .
C47 N48 C49 121.3(4) . .
N48 C49 C50 109.8(4) . .
C55 C50 C51 116.0(5) . .
C55 C50 C49 123.9(5) . .
C51 C50 C49 119.8(5) . .
C52 C51 C50 121.3(6) . .
C51 C52 C53 120.3(5) . .
C54 C53 O56 125.1(5) . .
C54 C53 C52 119.3(6) . .
O56 C53 C52 115.5(5) . .
C55 C54 C53 119.9(6) . .
C54 C55 C50 123.0(5) . .
C53 O56 C57 116.0(4) . .
C58 C57 O56 107.3(5) . .
O59 C58 C57 109.6(5) . .
C60 O59 C58 117.3(6) . .
C58 O59 C60' 103.4(7) . .
O59 C60 C61 111.2(7) . .
O62 C61 C60 109.7(7) . .
C61 O62 C63 113.7(7) . .
O62 C63 C64 109.7(7) . .
O65 C64 C63 113.4(8) . .
C64 O65 C66 112.5(6) . .
O65 C66 C67 108.6(7) . .
O68 C67 C66 111.5(8) . .
C69 O68 C67 121.2(7) . .
O68 C69 C70 124.5(5) . .
O68 C69 C74 115.5(5) . .
C70 C69 C74 120.0 . .
C69 C70 C71 120.0 . .
C72 C71 C70 120.0 . .
C71 C72 C73 120.0 . .
C71 C72 C75 119.2(5) . .
C73 C72 C75 120.5(5) . .
C74 C73 C72 120.0 . .
C73 C74 C69 120.0 . .
C61' C60' O59 107.0(13) . .
O62' C61' C60' 111.1(13) . .
C63' O62' C61' 111.2(13) . .
O62' C63' C64' 112.5(14) . .
O65' C64' C63' 111.3(14) . .
C66' O65' C64' 111.4(11) . .
C67' C66' O65' 121.8(17) . .
C66' C67' O68' 120.7(16) . .
C67' O68' C69' 121.2(15) . .
C70' C69' C74' 120.0 . .
C70' C69' O68' 114.2(11) . .
C74' C69' O68' 125.6(11) . .
C69' C70' C71' 120.0 . .
C70' C71' C72' 120.0 . .
C73' C72' C71' 120.0 . .
C73' C72' C75 120.2(9) . .
C71' C72' C75 119.6(9) . .
C74' C73' C72' 120.0 . .
C73' C74' C69' 120.0 . .
C72 C75 N76 120.9(6) . .
N76 C75 C72' 105.5(7) . .
C77 N76 C75 122.1(4) . .
O77 C77 N76 123.1(4) . .
O77 C77 C45 120.2(4) . .
N76 C77 C45 116.8(4) . .
O82 S80 O83 112.4(8) . .
O82 S80 O81 113.9(7) . .
O83 S80 O81 108.0(7) . .
O82 S80 C80 112.6(6) . .
O83 S80 C80 98.1(6) . .
O81 S80 C80 110.8(6) . .
F81 C80 F83 108.4(10) . .
F81 C80 F82 107.9(10) . .
F83 C80 F82 100.1(10) . .
F81 C80 S80 113.9(8) . .
F83 C80 S80 114.0(9) . .
F82 C80 S80 111.6(8) . .
O83' S80' O82' 122.3(13) . .
O83' S80' O81' 111.5(13) . .
O82' S80' O81' 113.0(13) . .
O83' S80' C80' 104.6(11) . .
O82' S80' C80' 102.2(11) . .
O81' S80' C80' 99.6(10) . .
F82' C80' F81' 108.9(14) . .
F82' C80' F83' 110.4(14) . .
F81' C80' F83' 106.1(14) . .
F82' C80' S80' 106.9(12) . .
F81' C80' S80' 114.9(13) . .
F83' C80' S80' 109.6(12) . .
O81" S80" O83" 118.7(14) . .
O81" S80" O82" 114.9(13) . .
O83" S80" O82" 112.0(13) . .
O81" S80" C80" 104.8(11) . .
O83" S80" C80" 102.1(11) . .
O82" S80" C80" 101.5(10) . .
F83" C80" F81" 108.1(14) . .
F83" C80" F82" 106.8(14) . .
F81" C80" F82" 107.7(14) . .
F83" C80" S80" 114.2(12) . .
F81" C80" S80" 108.3(12) . .
F82" C80" S80" 111.6(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N41 2.191(3) .
Ag1 N1 2.194(4) .
Ag1 O19 2.674(4) 6_565
Ag1 O25 2.853(3) 6_565
Ag1 O22 2.876(3) 6_565
N1 C6 1.328(6) .
N1 C2 1.337(6) .
C2 C3 1.395(6) .
C3 C4 1.389(6) .
C3 C7 1.487(6) .
C4 C5 1.375(6) .
C5 C6 1.383(6) .
C5 C37 1.496(6) .
C7 O7 1.218(6) .
C7 N8 1.350(6) .
N8 C9 1.452(6) .
C9 C10 1.535(7) .
C10 C15 1.368(8) .
C10 C11 1.381(8) .
C11 C12 1.372(8) .
C12 C13 1.377(8) .
C13 C14 1.365(7) .
C13 O16 1.371(6) .
C14 C15 1.398(7) .
O16 C17 1.405(7) .
C17 C18 1.487(7) .
C18 O19 1.427(6) .
O19 C20 1.430(6) .
C20 C21 1.493(8) .
C21 O22 1.408(6) .
O22 C23 1.435(6) .
C23 C24 1.477(8) .
C24 O25 1.414(6) .
O25 C26 1.426(6) .
C26 C27 1.500(7) .
C27 O28 1.419(6) .
O28 C29 1.373(5) .
C29 C30 1.361(7) .
C29 C34 1.369(8) .
C30 C31 1.406(7) .
C31 C32 1.364(8) .
C32 C33 1.384(9) .
C32 C35 1.512(6) .
C33 C34 1.406(7) .
C35 N36 1.466(6) .
N36 C37 1.333(6) .
C37 O37 1.241(6) .
N41 C46 1.336(6) .
N41 C42 1.351(6) .
C42 C43 1.388(6) .
C43 C44 1.390(6) .
C43 C47 1.496(7) .
C44 C45 1.378(6) .
C45 C46 1.389(6) .
C45 C77 1.495(6) .
C47 O47 1.212(6) .
C47 N48 1.344(6) .
N48 C49 1.479(7) .
C49 C50 1.495(8) .
C50 C55 1.374(8) .
C50 C51 1.420(8) .
C51 C52 1.356(8) .
C52 C53 1.381(8) .
C53 C54 1.375(8) .
C53 O56 1.377(7) .
C54 C55 1.356(8) .
O56 C57 1.467(7) .
C57 C58 1.464(8) .
C58 O59 1.419(7) .
O59 C60 1.389(8) .
O59 C60' 1.466(12) .
C60 C61 1.520(13) .
C61 O62 1.414(10) .
O62 C63 1.418(8) .
C63 C64 1.451(13) .
C64 O65 1.403(8) .
O65 C66 1.415(9) .
C66 C67 1.505(13) .
C67 O68 1.409(10) .
O68 C69 1.390(7) .
C69 C70 1.3900 .
C69 C74 1.3900 .
C70 C71 1.3900 .
C71 C72 1.3900 .
C72 C73 1.3900 .
C72 C75 1.398(8) .
C73 C74 1.3900 .
C60' C61' 1.43(2) .
C61' O62' 1.416(13) .
O62' C63' 1.400(13) .
C63' C64' 1.47(2) .
C64' O65' 1.414(13) .
O65' C66' 1.407(13) .
C66' C67' 1.33(2) .
C67' O68' 1.417(13) .
O68' C69' 1.440(15) .
C69' C70' 1.3900 .
C69' C74' 1.3900 .
C70' C71' 1.3900 .
C71' C72' 1.3900 .
C72' C73' 1.3900 .
C72' C75 1.719(11) .
C73' C74' 1.3900 .
C75 N76 1.456(7) .
N76 C77 1.322(6) .
C77 O77 1.236(5) .
S80 O82 1.415(6) .
S80 O83 1.473(8) .
S80 O81 1.482(7) .
S80 C80 1.772(8) .
C80 F81 1.328(9) .
C80 F83 1.329(9) .
C80 F82 1.352(9) .
S80' O83' 1.429(9) .
S80' O82' 1.440(9) .
S80' O81' 1.462(9) .
S80' C80' 1.820(9) .
C80' F82' 1.312(10) .
C80' F81' 1.320(9) .
C80' F83' 1.325(10) .
S80" O81" 1.431(9) .
S80" O83" 1.440(9) .
S80" O82" 1.464(9) .
S80" C80" 1.819(9) .
C80" F83" 1.318(10) .
C80" F81" 1.326(10) .
C80" F82" 1.332(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N36 H36A O77 0.90 1.99 2.872(5) 167.1 6_665 yes
N76 H76A O82 0.90 2.08 2.918(11) 154.9 . yes
N76 H76A S80' 0.90 3.03 3.884(17) 159.2 . yes
N76 H76A O83' 0.90 2.04 2.82(2) 143.6 . yes
N76 H76A O83" 0.90 2.09 2.96(3) 162.7 . 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 N1 C2 C3 -0.5(8) . .
Ag1 N1 C2 C3 173.2(4) . .
N1 C2 C3 C4 -0.7(8) . .
N1 C2 C3 C7 -179.9(5) . .
C2 C3 C4 C5 1.1(8) . .
C7 C3 C4 C5 -179.8(5) . .
C3 C4 C5 C6 -0.3(8) . .
C3 C4 C5 C37 -179.7(5) . .
C2 N1 C6 C5 1.5(9) . .
Ag1 N1 C6 C5 -173.0(4) . .
C4 C5 C6 N1 -1.1(9) . .
C37 C5 C6 N1 178.4(5) . .
C4 C3 C7 O7 -149.6(6) . .
C2 C3 C7 O7 29.5(8) . .
C4 C3 C7 N8 29.9(8) . .
C2 C3 C7 N8 -151.0(5) . .
O7 C7 N8 C9 -0.4(8) . .
C3 C7 N8 C9 -179.9(5) . .
C7 N8 C9 C10 156.6(5) . .
N8 C9 C10 C15 -85.1(6) . .
N8 C9 C10 C11 95.4(6) . .
C15 C10 C11 C12 -0.6(8) . .
C9 C10 C11 C12 178.8(5) . .
C10 C11 C12 C13 -0.6(9) . .
C11 C12 C13 C14 2.2(9) . .
C11 C12 C13 O16 -179.2(5) . .
O16 C13 C14 C15 179.1(4) . .
C12 C13 C14 C15 -2.5(7) . .
C11 C10 C15 C14 0.3(7) . .
C9 C10 C15 C14 -179.1(4) . .
C13 C14 C15 C10 1.2(7) . .
C14 C13 O16 C17 -3.4(7) . .
C12 C13 O16 C17 178.0(5) . .
C13 O16 C17 C18 -175.1(4) . .
O16 C17 C18 O19 -70.0(6) . .
C17 C18 O19 C20 175.9(5) . .
C17 C18 O19 Ag1 -59.9(5) . 6_665
C18 O19 C20 C21 -172.4(5) . .
Ag1 O19 C20 C21 62.3(5) 6_665 .
O19 C20 C21 O22 -70.2(6) . .
C20 C21 O22 C23 171.0(4) . .
C20 C21 O22 Ag1 39.4(5) . 6_665
C21 O22 C23 C24 -176.3(4) . .
Ag1 O22 C23 C24 -48.0(4) 6_665 .
O22 C23 C24 O25 59.2(5) . .
C23 C24 O25 C26 166.1(4) . .
C23 C24 O25 Ag1 -44.4(5) . 6_665
C24 O25 C26 C27 -171.4(4) . .
Ag1 O25 C26 C27 39.0(5) 6_665 .
O25 C26 C27 O28 64.7(5) . .
C26 C27 O28 C29 172.4(4) . .
C27 O28 C29 C30 -175.2(4) . .
C27 O28 C29 C34 4.1(6) . .
C34 C29 C30 C31 -2.8(7) . .
O28 C29 C30 C31 176.5(4) . .
C29 C30 C31 C32 1.1(7) . .
C30 C31 C32 C33 0.8(7) . .
C30 C31 C32 C35 -175.2(4) . .
C31 C32 C33 C34 -1.0(7) . .
C35 C32 C33 C34 175.0(4) . .
C30 C29 C34 C33 2.6(7) . .
O28 C29 C34 C33 -176.7(4) . .
C32 C33 C34 C29 -0.7(8) . .
C31 C32 C35 N36 -79.0(7) . .
C33 C32 C35 N36 105.0(6) . .
C32 C35 N36 C37 157.1(6) . .
C35 N36 C37 O37 -2.3(9) . .
C35 N36 C37 C5 178.1(5) . .
C4 C5 C37 O37 -169.1(6) . .
C6 C5 C37 O37 11.5(8) . .
C4 C5 C37 N36 10.5(8) . .
C6 C5 C37 N36 -168.9(5) . .
C46 N41 C42 C43 1.8(6) . .
Ag1 N41 C42 C43 172.6(3) . .
N41 C42 C43 C44 -2.0(6) . .
N41 C42 C43 C47 179.4(4) . .
C42 C43 C44 C45 0.1(6) . .
C47 C43 C44 C45 178.6(4) . .
C43 C44 C45 C46 1.8(6) . .
C43 C44 C45 C77 -179.3(4) . .
C42 N41 C46 C45 0.3(6) . .
Ag1 N41 C46 C45 -170.6(3) . .
C44 C45 C46 N41 -2.0(6) . .
C77 C45 C46 N41 179.0(4) . .
C42 C43 C47 O47 -0.8(6) . .
C44 C43 C47 O47 -179.3(4) . .
C42 C43 C47 N48 -179.4(4) . .
C44 C43 C47 N48 2.1(7) . .
O47 C47 N48 C49 9.6(7) . .
C43 C47 N48 C49 -171.9(4) . .
C47 N48 C49 C50 88.4(6) . .
N48 C49 C50 C55 -84.5(7) . .
N48 C49 C50 C51 89.7(6) . .
C55 C50 C51 C52 1.3(8) . .
C49 C50 C51 C52 -173.4(5) . .
C50 C51 C52 C53 1.4(9) . .
C51 C52 C53 C54 -2.7(9) . .
C51 C52 C53 O56 177.4(5) . .
O56 C53 C54 C55 -178.7(6) . .
C52 C53 C54 C55 1.4(9) . .
C53 C54 C55 C50 1.4(10) . .
C51 C50 C55 C54 -2.6(9) . .
C49 C50 C55 C54 171.7(6) . .
C54 C53 O56 C57 26.8(8) . .
C52 C53 O56 C57 -153.3(5) . .
C53 O56 C57 C58 158.8(5) . .
O56 C57 C58 O59 -64.2(6) . .
C57 C58 O59 C60 -168.2(7) . .
C57 C58 O59 C60' 177.0(13) . .
C58 O59 C60 C61 -173.7(7) . .
O59 C60 C61 O62 -75.7(10) . .
C60 C61 O62 C63 168.3(8) . .
C61 O62 C63 C64 180.0(7) . .
O62 C63 C64 O65 167.9(7) . .
C63 C64 O65 C66 78.6(10) . .
C64 O65 C66 C67 -176.0(8) . .
O65 C66 C67 O68 -73.3(11) . .
C66 C67 O68 C69 94.0(10) . .
C67 O68 C69 C70 11.1(10) . .
C67 O68 C69 C74 -167.8(6) . .
O68 C69 C70 C71 -178.9(6) . .
C74 C69 C70 C71 0.0 . .
C69 C70 C71 C72 0.0 . .
C70 C71 C72 C73 0.0 . .
C70 C71 C72 C75 173.6(6) . .
C71 C72 C73 C74 0.0 . .
C75 C72 C73 C74 -173.5(6) . .
C72 C73 C74 C69 0.0 . .
O68 C69 C74 C73 179.0(6) . .
C70 C69 C74 C73 0.0 . .
C58 O59 C60' C61' -170.2(15) . .
O59 C60' C61' O62' -52(3) . .
C60' C61' O62' C63' 172.6(18) . .
C61' O62' C63' C64' 180.0(17) . .
O62' C63' C64' O65' -67(3) . .
C63' C64' O65' C66' -179.8(18) . .
C64' O65' C66' C67' 61(3) . .
O65' C66' C67' O68' -75(3) . .
C66' C67' O68' C69' -84(2) . .
C67' O68' C69' C70' 164.7(14) . .
C67' O68' C69' C74' -11(2) . .
C74' C69' C70' C71' 0.0 . .
O68' C69' C70' C71' -175.7(14) . .
C69' C70' C71' C72' 0.0 . .
C70' C71' C72' C73' 0.0 . .
C70' C71' C72' C75 175.5(12) . .
C71' C72' C73' C74' 0.0 . .
C75 C72' C73' C74' -175.4(12) . .
C72' C73' C74' C69' 0.0 . .
C70' C69' C74' C73' 0.0 . .
O68' C69' C74' C73' 175.2(16) . .
C71 C72 C75 N76 -69.9(7) . .
C73 C72 C75 N76 103.7(6) . .
C73' C72' C75 N76 78.9(10) . .
C71' C72' C75 N76 -96.6(9) . .
C72 C75 N76 C77 95.3(7) . .
C72' C75 N76 C77 95.3(8) . .
C75 N76 C77 O77 -2.0(8) . .
C75 N76 C77 C45 177.8(5) . .
C44 C45 C77 O77 -22.5(6) . .
C46 C45 C77 O77 156.5(4) . .
C44 C45 C77 N76 157.8(4) . .
C46 C45 C77 N76 -23.3(6) . .
O82 S80 C80 F81 35.9(12) . .
O83 S80 C80 F81 -82.5(11) . .
O81 S80 C80 F81 164.8(10) . .
O82 S80 C80 F83 -89.1(11) . .
O83 S80 C80 F83 152.5(11) . .
O81 S80 C80 F83 39.7(12) . .
O82 S80 C80 F82 158.4(10) . .
O83 S80 C80 F82 40.0(11) . .
O81 S80 C80 F82 -72.8(11) . .
O83' S80' C80' F82' 51(2) . .
O82' S80' C80' F82' 179.9(19) . .
O81' S80' C80' F82' -63.9(19) . .
O83' S80' C80' F81' -69(2) . .
O82' S80' C80' F81' 59(2) . .
O81' S80' C80' F81' 175(2) . .
O83' S80' C80' F83' 171(2) . .
O82' S80' C80' F83' -60(2) . .
O81' S80' C80' F83' 55.8(19) . .
O81" S80" C80" F83" 11(2) . .
O83" S80" C80" F83" 136(2) . .
O82" S80" C80" F83" -109(2) . .
O81" S80" C80" F81" -109(2) . .
O83" S80" C80" F81" 15(2) . .
O82" S80" C80" F81" 130.8(19) . .
O81" S80" C80" F82" 132(2) . .
O83" S80" C80" F82" -103(2) . .
O82" S80" C80" F82" 12(2) . .
