#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:23:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180260 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114601.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_7114601
loop_
_publ_author_name
'Asif Noor'
'Warrick K. C. Lo'
'Stephen C. Moratti'
'James D. Crowley'
_publ_section_title
;
 CuAAC 'click' active-template synthesis of functionalised [2]rotaxanes
 using small exo-substituted macrocycles: how small is too small?
;
_journal_name_full               Chem.Commun.
_journal_page_first              7044
_journal_paper_doi               10.1039/C4CC03077J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C61 H58 Ag F3 N2 O13 S'
_chemical_formula_weight         1224.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.432(2)
_cell_angle_beta                 90.948(2)
_cell_angle_gamma                108.504(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3931(3)
_cell_length_b                   12.7490(3)
_cell_length_c                   19.1316(2)
_cell_measurement_reflns_used    30283
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      76.4710
_cell_measurement_theta_min      3.7650
_cell_volume                     2730.58(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41324
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         77.32
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         44865
_exptl_absorpt_coefficient_mu    3.991
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangular
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.670
_refine_diff_density_min         -1.341
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0751P)²+1.8781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                11104
_reflns_number_total             11399
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cc03077j2.cif
_cod_data_source_block           em3ag
_cod_original_cell_volume        2730.58(10)
_cod_database_code               7114601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.23842(17) -0.08000(18) 0.44197(12) 0.0256(4) Uani 1 1 d .
C2 C 0.12078(18) -0.1190(2) 0.44559(14) 0.0325(5) Uani 1 1 d .
H2 H 0.0699 -0.1577 0.4029 0.039 Uiso 1 1 calc R
C3 C 0.08061(19) -0.0994(2) 0.51330(15) 0.0352(5) Uani 1 1 d .
H3 H 0.0027 -0.1280 0.5172 0.042 Uiso 1 1 calc R
C4 C 0.15834(18) -0.03663(19) 0.57524(13) 0.0291(4) Uani 1 1 d .
H4 H 0.1331 -0.0203 0.6213 0.035 Uiso 1 1 calc R
C5 C 0.27473(16) 0.00196(17) 0.56805(11) 0.0219(4) Uani 1 1 d .
C6 C 0.36077(17) 0.07655(17) 0.63371(11) 0.0233(4) Uani 1 1 d .
H6A H 0.3220 0.0933 0.6770 0.028 Uiso 1 1 calc R
H6B H 0.4121 0.0366 0.6423 0.028 Uiso 1 1 calc R
C7 C 0.49367(18) 0.26524(18) 0.68366(11) 0.0260(4) Uani 1 1 d .
H7A H 0.5445 0.2328 0.7025 0.031 Uiso 1 1 calc R
H7B H 0.4456 0.2849 0.7212 0.031 Uiso 1 1 calc R
C8 C 0.56315(18) 0.37288(17) 0.66561(10) 0.0248(4) Uani 1 1 d .
C9 C 0.6799(2) 0.42283(19) 0.68885(12) 0.0296(4) Uani 1 1 d .
H9 H 0.7156 0.3886 0.7146 0.036 Uiso 1 1 calc R
C10 C 0.7435(2) 0.52348(19) 0.67380(12) 0.0311(4) Uani 1 1 d .
H10 H 0.8216 0.5562 0.6896 0.037 Uiso 1 1 calc R
C11 C 0.6919(2) 0.57611(18) 0.63534(11) 0.0284(4) Uani 1 1 d .
C12 C 0.5753(2) 0.52652(19) 0.61198(12) 0.0306(4) Uani 1 1 d .
H12 H 0.5397 0.5608 0.5862 0.037 Uiso 1 1 calc R
C13 C 0.51185(19) 0.42577(19) 0.62705(12) 0.0296(4) Uani 1 1 d .
H13 H 0.4338 0.3930 0.6111 0.036 Uiso 1 1 calc R
C14 C 0.7626(2) 0.69071(19) 0.62512(12) 0.0334(5) Uani 1 1 d .
H14A H 0.7556 0.7534 0.6655 0.040 Uiso 1 1 calc R
H14B H 0.8425 0.6962 0.6272 0.040 Uiso 1 1 calc R
C15 C 0.77937(18) 0.66312(17) 0.49736(11) 0.0247(4) Uani 1 1 d .
C16 C 0.78546(17) 0.71690(18) 0.44310(12) 0.0261(4) Uani 1 1 d .
H16 H 0.7573 0.7780 0.4490 0.031 Uiso 1 1 calc R
C17 C 0.83380(18) 0.67907(19) 0.38002(12) 0.0265(4) Uani 1 1 d .
C18 C 0.87562(19) 0.58699(19) 0.37087(12) 0.0270(4) Uani 1 1 d .
H18 H 0.9077 0.5614 0.3285 0.032 Uiso 1 1 calc R
C19 C 0.86884(17) 0.53399(18) 0.42567(12) 0.0262(4) Uani 1 1 d .
C20 C 0.82161(19) 0.57134(18) 0.48949(12) 0.0272(4) Uani 1 1 d .
H20 H 0.8182 0.5361 0.5262 0.033 Uiso 1 1 calc R
C21 C 0.8374(2) 0.7379(2) 0.32184(14) 0.0383(5) Uani 1 1 d .
H21A H 0.7656 0.7017 0.2898 0.046 Uiso 1 1 calc R
H21B H 0.8462 0.8189 0.3448 0.046 Uiso 1 1 calc R
C22 C 0.87080(19) 0.35985(19) 0.45041(13) 0.0307(4) Uani 1 1 d .
H22A H 0.8840 0.3980 0.5029 0.037 Uiso 1 1 calc R
H22B H 0.9126 0.3055 0.4394 0.037 Uiso 1 1 calc R
C23 C 0.74474(18) 0.29411(17) 0.42834(12) 0.0258(4) Uani 1 1 d .
C24 C 0.70263(19) 0.23773(19) 0.35447(12) 0.0287(4) Uani 1 1 d .
H24 H 0.7525 0.2430 0.3188 0.034 Uiso 1 1 calc R
C25 C 0.5878(2) 0.1743(2) 0.33366(12) 0.0280(4) Uani 1 1 d .
H25 H 0.5612 0.1373 0.2842 0.034 Uiso 1 1 calc R
C26 C 0.51104(18) 0.16512(18) 0.38629(11) 0.0252(4) Uani 1 1 d .
C27 C 0.55243(19) 0.22472(18) 0.45988(11) 0.0274(4) Uani 1 1 d .
H27 H 0.5021 0.2220 0.4954 0.033 Uiso 1 1 calc R
C28 C 0.6680(2) 0.28809(18) 0.48066(11) 0.0281(4) Uani 1 1 d .
H28 H 0.6945 0.3269 0.5300 0.034 Uiso 1 1 calc R
C29 C 0.38945(19) 0.08517(19) 0.36586(12) 0.0289(4) Uani 1 1 d .
H29A H 0.3412 0.1109 0.4015 0.035 Uiso 1 1 calc R
H29B H 0.3603 0.0827 0.3179 0.035 Uiso 1 1 calc R
C30 C 0.28214(19) -0.1057(2) 0.36790(12) 0.0316(5) Uani 1 1 d .
H30A H 0.2854 -0.1839 0.3544 0.038 Uiso 1 1 calc R
H30B H 0.2278 -0.1035 0.3317 0.038 Uiso 1 1 calc R
C31 C 1.0324(2) 0.9115(2) 0.77768(14) 0.0340(5) Uani 1 1 d .
C32 C 0.75369(17) 0.14394(18) 0.06171(12) 0.0251(4) Uani 1 1 d .
C33 C 0.87003(18) 0.1978(2) 0.06089(13) 0.0302(4) Uani 1 1 d .
H33 H 0.9182 0.2385 0.1046 0.036 Uiso 1 1 calc R
C34 C 0.91318(19) 0.1899(2) -0.00601(13) 0.0331(5) Uani 1 1 d .
H34 H 0.9909 0.2249 -0.0078 0.040 Uiso 1 1 calc R
C35 C 0.83937(18) 0.12962(19) -0.07005(13) 0.0290(4) Uani 1 1 d .
H35 H 0.8670 0.1234 -0.1154 0.035 Uiso 1 1 calc R
C36 C 0.72395(17) 0.07861(17) -0.06589(11) 0.0240(4) Uani 1 1 d .
C37 C 0.63801(18) 0.01691(18) -0.13365(12) 0.0271(4) Uani 1 1 d .
H37A H 0.6771 0.0202 -0.1769 0.033 Uiso 1 1 calc R
H37B H 0.6031 -0.0641 -0.1365 0.033 Uiso 1 1 calc R
C38 C 0.59212(19) 0.1781(2) -0.14578(13) 0.0274(4) Uani 1 1 d .
H38A H 0.6151 0.1683 -0.1948 0.033 Uiso 1 1 calc R
H38B H 0.6584 0.2289 -0.1108 0.033 Uiso 1 1 calc R
C39 C 0.49878(17) 0.23100(18) -0.13795(11) 0.0232(4) Uani 1 1 d .
C40 C 0.38451(18) 0.16136(18) -0.15768(11) 0.0255(4) Uani 1 1 d .
H40 H 0.3653 0.0812 -0.1763 0.031 Uiso 1 1 calc R
C41 C 0.29893(18) 0.21089(18) -0.14979(12) 0.0266(4) Uani 1 1 d .
H41 H 0.2227 0.1633 -0.1625 0.032 Uiso 1 1 calc R
C42 C 0.32526(18) 0.33060(18) -0.12320(11) 0.0247(4) Uani 1 1 d .
C43 C 0.4398(2) 0.40058(19) -0.10460(13) 0.0320(5) Uani 1 1 d .
H43 H 0.4591 0.4809 -0.0874 0.038 Uiso 1 1 calc R
C44 C 0.52541(19) 0.35066(19) -0.11165(13) 0.0305(4) Uani 1 1 d .
H44 H 0.6016 0.3981 -0.0986 0.037 Uiso 1 1 calc R
C45 C 0.22892(19) 0.3798(2) -0.11942(12) 0.0291(4) Uani 1 1 d .
H45A H 0.2198 0.3982 -0.1645 0.035 Uiso 1 1 calc R
H45B H 0.1586 0.3201 -0.1170 0.035 Uiso 1 1 calc R
C46 C 0.20459(17) 0.46449(18) 0.00555(12) 0.0240(4) Uani 1 1 d .
C47 C 0.15882(18) 0.54494(19) 0.04635(12) 0.0273(4) Uani 1 1 d .
H47 H 0.1529 0.6045 0.0292 0.033 Uiso 1 1 calc R
C48 C 0.12176(19) 0.5358(2) 0.11343(13) 0.0299(4) Uani 1 1 d .
C49 C 0.12855(19) 0.4456(2) 0.13817(13) 0.0286(4) Uani 1 1 d .
H49 H 0.1032 0.4392 0.1828 0.034 Uiso 1 1 calc R
C50 C 0.17328(17) 0.36482(18) 0.09617(12) 0.0264(4) Uani 1 1 d .
C51 C 0.21370(17) 0.37382(18) 0.02980(12) 0.0249(4) Uani 1 1 d .
H51 H 0.2458 0.3209 0.0025 0.030 Uiso 1 1 calc R
C52 C 0.0705(3) 0.6218(3) 0.15853(15) 0.0445(6) Uani 1 1 d .
H52A H 0.1004 0.6947 0.1474 0.053 Uiso 1 1 calc R
H52B H -0.0120 0.5925 0.1461 0.053 Uiso 1 1 calc R
C53 C 0.2244(2) 0.1954(2) 0.08892(14) 0.0333(5) Uani 1 1 d .
H53A H 0.2061 0.1735 0.0362 0.040 Uiso 1 1 calc R
H53B H 0.1953 0.1259 0.1038 0.040 Uiso 1 1 calc R
C54 C 0.3526(2) 0.24506(19) 0.10775(12) 0.0303(4) Uani 1 1 d .
C55 C 0.4009(2) 0.2905(2) 0.18112(13) 0.0350(5) Uani 1 1 d .
H55 H 0.3533 0.2964 0.2181 0.042 Uiso 1 1 calc R
C56 C 0.5177(2) 0.3268(2) 0.19970(12) 0.0352(5) Uani 1 1 d .
H56 H 0.5479 0.3561 0.2488 0.042 Uiso 1 1 calc R
C57 C 0.5913(2) 0.31968(19) 0.14473(12) 0.0309(4) Uani 1 1 d .
C58 C 0.5436(2) 0.27998(19) 0.07168(12) 0.0299(4) Uani 1 1 d .
H58 H 0.5915 0.2786 0.0347 0.036 Uiso 1 1 calc R
C59 C 0.4258(2) 0.24239(19) 0.05312(11) 0.0287(4) Uani 1 1 d .
H59 H 0.3955 0.2153 0.0040 0.034 Uiso 1 1 calc R
C60 C 0.7182(2) 0.3506(2) 0.16441(13) 0.0352(5) Uani 1 1 d .
H60A H 0.7575 0.3631 0.1225 0.042 Uiso 1 1 calc R
H60B H 0.7455 0.4228 0.2043 0.042 Uiso 1 1 calc R
C61 C 0.70450(19) 0.15029(19) 0.13416(12) 0.0282(4) Uani 1 1 d .
H61A H 0.6217 0.1268 0.1252 0.034 Uiso 1 1 calc R
H61B H 0.7225 0.0956 0.1547 0.034 Uiso 1 1 calc R
N1 N 0.31470(14) -0.02276(14) 0.50245(9) 0.0220(3) Uani 1 1 d .
N2 N 0.68181(14) 0.08466(15) -0.00051(10) 0.0234(3) Uani 1 1 d .
O87 O 0.74628(14) 0.26198(14) 0.18601(8) 0.0324(3) Uani 1 1 d .
O88 O 0.16873(15) 0.27557(15) 0.12370(10) 0.0348(4) Uani 1 1 d .
O89 O 0.0973(2) 0.6406(3) 0.23387(12) 0.0669(7) Uani 1 1 d .
H89 H 0.0493 0.6629 0.2568 0.100 Uiso 1 1 calc R
O90 O 0.24370(14) 0.48176(13) -0.05864(8) 0.0285(3) Uani 1 1 d .
O91 O 0.55082(12) 0.06814(12) -0.13280(8) 0.0252(3) Uani 1 1 d .
O92 O 1.00283(13) 1.10644(13) 0.79081(9) 0.0312(3) Uani 1 1 d .
O93 O 0.94604(14) 0.95980(15) 0.67138(9) 0.0335(3) Uani 1 1 d .
O94 O 0.83419(13) 0.93616(14) 0.77275(9) 0.0313(3) Uani 1 1 d .
O95 O 0.39126(12) -0.02815(13) 0.36524(8) 0.0266(3) Uani 1 1 d .
O96 O 0.91393(14) 0.44551(13) 0.41299(10) 0.0317(3) Uani 1 1 d .
O97 O 0.92846(15) 0.73044(16) 0.28008(9) 0.0360(4) Uani 1 1 d .
H97 H 0.9446 0.7819 0.2603 0.054 Uiso 1 1 calc R
O98 O 0.72988(15) 0.70619(13) 0.55725(9) 0.0316(3) Uani 1 1 d .
O99 O 0.42387(13) 0.18178(12) 0.61929(8) 0.0255(3) Uani 1 1 d .
F1 F 1.04787(15) 0.93948(15) 0.85068(9) 0.0488(4) Uani 1 1 d .
F2 F 0.98692(14) 0.79771(13) 0.75135(11) 0.0511(4) Uani 1 1 d .
F3 F 1.13620(12) 0.94423(14) 0.75525(9) 0.0439(3) Uani 1 1 d .
S1 S 0.94278(4) 0.98597(4) 0.74910(3) 0.02406(11) Uani 1 1 d .
Ag1 Ag 0.5000 0.0000 0.5000 0.02628(7) Uani 1 2 d S
Ag2 Ag 0.5000 0.0000 0.0000 0.03024(8) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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
N1 C1 C2 122.2(2) .
N1 C1 C30 118.86(18) .
C2 C1 C30 118.95(19) .
C3 C2 C1 119.2(2) .
C2 C3 C4 118.8(2) .
C3 C4 C5 119.4(2) .
N1 C5 C4 121.96(19) .
N1 C5 C6 117.34(16) .
C4 C5 C6 120.67(18) .
O99 C6 C5 107.91(15) .
O99 C7 C8 109.72(16) .
C9 C8 C13 118.7(2) .
C9 C8 C7 120.20(19) .
C13 C8 C7 121.09(19) .
C10 C9 C8 120.3(2) .
C9 C10 C11 120.9(2) .
C12 C11 C10 119.1(2) .
C12 C11 C14 121.7(2) .
C10 C11 C14 119.1(2) .
C13 C12 C11 120.0(2) .
C12 C13 C8 121.1(2) .
O98 C14 C11 113.97(18) .
O98 C15 C16 115.32(19) .
O98 C15 C20 123.76(19) .
C16 C15 C20 120.9(2) .
C15 C16 C17 119.7(2) .
C16 C17 C18 120.3(2) .
C16 C17 C21 118.3(2) .
C18 C17 C21 121.4(2) .
C19 C18 C17 119.4(2) .
O96 C19 C18 115.7(2) .
O96 C19 C20 123.15(19) .
C18 C19 C20 121.1(2) .
C19 C20 C15 118.62(19) .
O97 C21 C17 111.12(19) .
O96 C22 C23 112.17(18) .
C28 C23 C24 118.7(2) .
C28 C23 C22 121.1(2) .
C24 C23 C22 120.2(2) .
C25 C24 C23 120.8(2) .
C24 C25 C26 120.6(2) .
C27 C26 C25 118.5(2) .
C27 C26 C29 119.85(19) .
C25 C26 C29 121.38(19) .
C28 C27 C26 120.6(2) .
C27 C28 C23 120.62(19) .
O95 C29 C26 105.96(17) .
O95 C30 C1 114.22(17) .
F2 C31 F1 107.8(2) .
F2 C31 F3 108.4(2) .
F1 C31 F3 107.09(19) .
F2 C31 S1 112.36(16) .
F1 C31 S1 110.61(17) .
F3 C31 S1 110.37(16) .
N2 C32 C33 121.9(2) .
N2 C32 C61 118.08(18) .
C33 C32 C61 119.98(19) .
C34 C33 C32 118.9(2) .
C35 C34 C33 119.2(2) .
C34 C35 C36 119.3(2) .
N2 C36 C35 121.56(19) .
N2 C36 C37 116.51(18) .
C35 C36 C37 121.90(19) .
O91 C37 C36 111.43(16) .
O91 C38 C39 109.14(17) .
C44 C39 C40 118.80(19) .
C44 C39 C38 120.51(19) .
C40 C39 C38 120.69(19) .
C41 C40 C39 120.28(19) .
C40 C41 C42 121.06(19) .
C41 C42 C43 118.73(19) .
C41 C42 C45 118.63(19) .
C43 C42 C45 122.56(19) .
C44 C43 C42 120.1(2) .
C39 C44 C43 121.0(2) .
O90 C45 C42 115.32(17) .
O90 C46 C47 116.03(18) .
O90 C46 C51 122.45(19) .
C47 C46 C51 121.5(2) .
C46 C47 C48 119.3(2) .
C49 C48 C47 120.2(2) .
C49 C48 C52 119.5(2) .
C47 C48 C52 120.2(2) .
C50 C49 C48 119.7(2) .
O88 C50 C49 114.5(2) .
O88 C50 C51 124.3(2) .
C49 C50 C51 121.1(2) .
C50 C51 C46 118.1(2) .
O89 C52 C48 110.2(2) .
O88 C53 C54 112.5(2) .
C59 C54 C55 118.5(2) .
C59 C54 C53 121.3(2) .
C55 C54 C53 120.2(2) .
C56 C55 C54 121.2(2) .
C55 C56 C57 120.3(2) .
C58 C57 C56 118.4(2) .
C58 C57 C60 120.9(2) .
C56 C57 C60 120.7(2) .
C59 C58 C57 121.1(2) .
C58 C59 C54 120.4(2) .
O87 C60 C57 112.71(18) .
O87 C61 C32 113.51(17) .
C1 N1 C5 118.36(17) .
C1 N1 Ag1 121.85(13) .
C5 N1 Ag1 118.62(13) .
C32 N2 C36 119.01(17) .
C32 N2 Ag2 122.31(14) .
C36 N2 Ag2 118.68(13) .
C61 O87 C60 114.65(16) .
C50 O88 C53 118.57(17) .
C46 O90 C45 116.81(17) .
C38 O91 C37 112.16(16) .
C30 O95 C29 113.09(17) .
C19 O96 C22 117.22(17) .
C15 O98 C14 116.89(18) .
C7 O99 C6 111.17(15) .
O93 S1 O94 116.19(10) .
O93 S1 O92 114.72(10) .
O94 S1 O92 114.09(10) .
O93 S1 C31 104.11(11) .
O94 S1 C31 103.22(11) .
O92 S1 C31 102.03(10) .
N1 Ag1 N1 180.0 2_656
N2 Ag2 N2 180.00(13) 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.347(3) .
C1 C2 1.393(3) .
C1 C30 1.511(3) .
C2 C3 1.380(4) .
C3 C4 1.382(3) .
C4 C5 1.391(3) .
C5 N1 1.347(3) .
C5 C6 1.502(3) .
C6 O99 1.428(2) .
C7 O99 1.427(2) .
C7 C8 1.507(3) .
C8 C9 1.390(3) .
C8 C13 1.393(3) .
C9 C10 1.387(3) .
C10 C11 1.392(3) .
C11 C12 1.388(3) .
C11 C14 1.515(3) .
C12 C13 1.388(3) .
C14 O98 1.438(3) .
C15 O98 1.368(3) .
C15 C16 1.388(3) .
C15 C20 1.399(3) .
C16 C17 1.388(3) .
C17 C18 1.397(3) .
C17 C21 1.502(3) .
C18 C19 1.390(3) .
C19 O96 1.376(3) .
C19 C20 1.390(3) .
C21 O97 1.406(3) .
C22 O96 1.441(3) .
C22 C23 1.506(3) .
C23 C28 1.393(3) .
C23 C24 1.396(3) .
C24 C25 1.381(3) .
C25 C26 1.400(3) .
C26 C27 1.395(3) .
C26 C29 1.498(3) .
C27 C28 1.389(3) .
C29 O95 1.449(3) .
C30 O95 1.411(3) .
C31 F2 1.317(3) .
C31 F1 1.334(3) .
C31 F3 1.339(3) .
C31 S1 1.837(2) .
C32 N2 1.346(3) .
C32 C33 1.389(3) .
C32 C61 1.515(3) .
C33 C34 1.385(3) .
C34 C35 1.383(3) .
C35 C36 1.385(3) .
C36 N2 1.355(3) .
C36 C37 1.510(3) .
C37 O91 1.427(2) .
C38 O91 1.426(3) .
C38 C39 1.503(3) .
C39 C44 1.389(3) .
C39 C40 1.390(3) .
C40 C41 1.387(3) .
C41 C42 1.391(3) .
C42 C43 1.392(3) .
C42 C45 1.508(3) .
C43 C44 1.391(3) .
C45 O90 1.436(3) .
C46 O90 1.377(3) .
C46 C47 1.383(3) .
C46 C51 1.396(3) .
C47 C48 1.394(3) .
C48 C49 1.386(3) .
C48 C52 1.508(3) .
C49 C50 1.386(3) .
C50 O88 1.369(3) .
C50 C51 1.394(3) .
C52 O89 1.408(4) .
C53 O88 1.428(3) .
C53 C54 1.506(3) .
C54 C59 1.395(3) .
C54 C55 1.399(3) .
C55 C56 1.379(4) .
C56 C57 1.406(3) .
C57 C58 1.393(3) .
C57 C60 1.507(3) .
C58 C59 1.390(3) .
C60 O87 1.442(3) .
C61 O87 1.413(3) .
N1 Ag1 2.2245(16) .
N2 Ag2 2.1691(17) .
O92 S1 1.4529(16) .
O93 S1 1.4331(16) .
O94 S1 1.4350(15) .
Ag1 N1 2.2245(16) 2_656
Ag2 N2 2.1691(17) 2_655
