#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:26:17 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179019 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/17/4121759.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_4121759
loop_
_publ_author_name
'Hutchins, Kristin M.'
'Rupasinghe, Thilini P.'
'Ditzler, Lindsay R.'
'Swenson, Dale C.'
'Sander, John R. G.'
'Baltrusaitis, Jonas'
'Tivanski, Alexei V.'
'MacGillivray, Leonard R.'
_publ_section_title
;
 Nanocrystals of a Metal-Organic Complex Exhibit Remarkably High
 Conductivity that Increases in a Single-Crystal-to-Single-Crystal
 Transformation.
;
_journal_issue                   19
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6778
_journal_page_last               6781
_journal_paper_doi               10.1021/ja4131774
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C26 H22 N2, Ag C F3 O3 S'
_chemical_formula_sum            'C27 H22 Ag F3 N2 O3 S'
_chemical_formula_weight         619.40
_chemical_name_systematic
; 
tetrakis(trans-1-(4-pyridyl)-2-phenylethylene-N)-bis
(trifluoromethanesulfonate-O)-di-silver(I) 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.293(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.794(3)
_cell_length_b                   12.8303(13)
_cell_length_c                   18.2081(19)
_cell_measurement_reflns_used    8532
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.0
_cell_volume                     5310.1(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo, Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8845
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0860
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1495P)²+29.3708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2396
_refine_ls_wR_factor_ref         0.2599
_reflns_number_gt                1915
_reflns_number_total             2474
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4131774_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 4121759--4121760.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4121759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50496(5) 0.88652(10) 0.05341(6) 0.1435(7) Uani 1 1 d U . .
N1 N 0.4304(3) 0.9176(6) 0.1161(4) 0.115(2) Uani 1 1 d GU . .
C3 C 0.3779(3) 0.8647(6) 0.0996(4) 0.128(4) Uani 1 1 d GU . .
H3 H 0.3749 0.8168 0.0611 0.154 Uiso 1 1 calc R . .
C4 C 0.3299(3) 0.8832(6) 0.1405(5) 0.128(4) Uani 1 1 d GU . .
H4 H 0.2948 0.8478 0.1295 0.153 Uiso 1 1 calc R . .
C5 C 0.3344(3) 0.9547(6) 0.1981(4) 0.123(3) Uani 1 1 d GDU . .
C1 C 0.3870(4) 1.0076(6) 0.2146(4) 0.144(4) Uani 1 1 d GU . .
H1 H 0.3900 1.0554 0.2531 0.172 Uiso 1 1 calc R . .
C2 C 0.4350(3) 0.9891(6) 0.1736(4) 0.136(4) Uani 1 1 d GU . .
H2 H 0.4701 1.0245 0.1847 0.163 Uiso 1 1 calc R . .
C6 C 0.2775(5) 0.9664(10) 0.2358(6) 0.144(4) Uani 1 1 d DU . .
H6 H 0.2447 0.9282 0.2181 0.172 Uiso 1 1 calc R . .
C7 C 0.2729(5) 1.0286(10) 0.2923(7) 0.138(4) Uani 1 1 d DU . .
H7 H 0.3062 1.0661 0.3091 0.166 Uiso 1 1 calc R . .
C8 C 0.2189(3) 1.0435(7) 0.3312(5) 0.119(3) Uani 1 1 d GDU . .
C9 C 0.1636(4) 1.0031(7) 0.3100(4) 0.143(4) Uani 1 1 d GU . .
H9 H 0.1577 0.9655 0.2664 0.171 Uiso 1 1 calc R . .
C10 C 0.1171(3) 1.0189(8) 0.3540(5) 0.149(4) Uani 1 1 d GU . .
H10 H 0.0801 0.9918 0.3398 0.178 Uiso 1 1 calc R . .
C11 C 0.1259(3) 1.0751(8) 0.4191(5) 0.145(4) Uani 1 1 d GU . .
H11 H 0.0948 1.0856 0.4486 0.174 Uiso 1 1 calc R . .
C12 C 0.1812(4) 1.1155(7) 0.4403(4) 0.149(4) Uani 1 1 d GU . .
H12 H 0.1870 1.1531 0.4839 0.179 Uiso 1 1 calc R . .
C13 C 0.2276(3) 1.0997(7) 0.3963(5) 0.142(4) Uani 1 1 d GU . .
H13 H 0.2646 1.1268 0.4105 0.170 Uiso 1 1 calc R . .
N2 N 0.5863(3) 0.8662(6) 0.0033(4) 0.120(3) Uani 1 1 d GU . .
C15 C 0.6353(4) 0.9250(6) 0.0275(4) 0.143(4) Uani 1 1 d GU . .
H15 H 0.6323 0.9746 0.0643 0.171 Uiso 1 1 calc R . .
C14 C 0.6885(3) 0.9098(6) -0.0034(5) 0.141(4) Uani 1 1 d GU . .
H14 H 0.7213 0.9491 0.0127 0.169 Uiso 1 1 calc R . .
C18 C 0.6929(3) 0.8357(7) -0.0584(5) 0.126(3) Uani 1 1 d GDU . .
C17 C 0.6440(4) 0.7769(7) -0.0826(4) 0.138(4) Uani 1 1 d GU . .
H17 H 0.6470 0.7273 -0.1194 0.165 Uiso 1 1 calc R . .
C16 C 0.5907(3) 0.7921(7) -0.0517(4) 0.141(4) Uani 1 1 d GU . .
H16 H 0.5580 0.7527 -0.0678 0.169 Uiso 1 1 calc R . .
C19 C 0.7473(4) 0.8145(11) -0.0968(7) 0.142(4) Uani 1 1 d DU . .
H19 H 0.7456 0.7641 -0.1336 0.171 Uiso 1 1 calc R . .
C20 C 0.7966(4) 0.8625(9) -0.0817(7) 0.127(4) Uani 1 1 d DU . .
H20 H 0.7970 0.9138 -0.0456 0.152 Uiso 1 1 calc R . .
C21 C 0.8524(3) 0.8442(7) -0.1160(5) 0.113(3) Uani 1 1 d GDU . .
C26 C 0.8995(4) 0.8991(7) -0.0818(5) 0.157(5) Uani 1 1 d GU . .
H26 H 0.8931 0.9460 -0.0443 0.189 Uiso 1 1 calc R . .
C25 C 0.9559(3) 0.8840(7) -0.1039(5) 0.158(5) Uani 1 1 d GU . .
H25 H 0.9874 0.9208 -0.0810 0.189 Uiso 1 1 calc R . .
C24 C 0.9654(3) 0.8140(7) -0.1600(5) 0.130(4) Uani 1 1 d GU . .
H24 H 1.0032 0.8039 -0.1748 0.156 Uiso 1 1 calc R . .
C23 C 0.9184(4) 0.7591(6) -0.1942(4) 0.140(4) Uani 1 1 d GU . .
H23 H 0.9247 0.7122 -0.2317 0.168 Uiso 1 1 calc R . .
C22 C 0.8619(3) 0.7742(7) -0.1721(4) 0.131(4) Uani 1 1 d GU . .
H22 H 0.8304 0.7374 -0.1950 0.157 Uiso 1 1 calc R . .
C27 C 0.4286(4) -0.3106(4) 0.8362(3) 0.148(12) Uiso 0.261(11) 1 d PGU A 1
F1 F 0.4039(5) -0.2758(6) 0.7691(2) 0.118(8) Uiso 0.261(11) 1 d PGU A 1
F2 F 0.4883(5) -0.3237(8) 0.8324(5) 0.136(9) Uiso 0.261(11) 1 d PGU A 1
F3 F 0.4034(6) -0.4045(4) 0.8532(5) 0.160(10) Uiso 0.261(11) 1 d PGU A 1
S2A S 0.41550(17) -0.2163(4) 0.90633(18) 0.1052(15) Uiso 0.261(11) 1 d PGU A 1
O1 O 0.4414(3) -0.2529(6) 0.9768(2) 0.124(4) Uiso 0.261(11) 1 d PGU A 1
O2 O 0.4419(4) -0.1177(4) 0.8884(4) 0.136(5) Uiso 0.261(11) 1 d PGU A 1
O3 O 0.35267(19) -0.2026(8) 0.9103(4) 0.137(10) Uiso 0.261(11) 1 d PGU A 1
C28 C 0.3973(4) -0.3060(4) 0.8355(3) 0.142(10) Uiso 0.331(11) 1 d PGU B 2
F1' F 0.3645(5) -0.2608(8) 0.7771(3) 0.149(8) Uiso 0.331(11) 1 d PGU B 2
F2' F 0.4473(6) -0.3501(6) 0.8106(4) 0.162(8) Uiso 0.331(11) 1 d PGU B 2
F3' F 0.3643(5) -0.3822(6) 0.8666(5) 0.144(8) Uiso 0.331(11) 1 d PGU B 2
S2B S 0.41776(18) -0.2081(4) 0.90339(18) 0.1052(15) Uiso 0.331(11) 1 d PGU B 2
O1' O 0.4522(3) -0.2556(6) 0.9647(3) 0.124(4) Uiso 0.331(11) 1 d PGU B 2
O2' O 0.4524(4) -0.1281(4) 0.8707(4) 0.136(5) Uiso 0.331(11) 1 d PGU B 2
O3' O 0.3652(3) -0.1617(8) 0.9295(4) 0.155(9) Uiso 0.331(11) 1 d PGU B 2
C29 C 0.4608(4) -0.2740(6) 0.8255(3) 0.120(13) Uiso 0.185(9) 1 d PGU . 3
F4 F 0.4328(6) -0.2578(7) 0.7566(2) 0.130(10) Uiso 0.185(9) 1 d PGU . 3
F5 F 0.5176(3) -0.2364(10) 0.8270(6) 0.183(16) Uiso 0.185(9) 1 d PGU . 3
F6 F 0.4621(6) -0.3794(6) 0.8408(5) 0.123(10) Uiso 0.185(9) 1 d PGU . 3
S2'A S 0.42150(18) -0.2070(4) 0.89350(19) 0.1052(15) Uiso 0.185(9) 1 d PGU . 3
O4 O 0.4509(3) -0.2241(6) 0.9659(2) 0.124(4) Uiso 0.185(9) 1 d PGU . 3
O5 O 0.4201(4) -0.0963(3) 0.8774(4) 0.114(11) Uiso 0.185(9) 1 d PGU . 3
O6 O 0.36183(17) -0.2466(7) 0.8919(3) 0.123(11) Uiso 0.185(9) 1 d PGU . 3
C30 C 0.4372(4) -0.2774(5) 0.8083(3) 0.131(12) Uiso 0.223(8) 1 d PGU C 4
F4' F 0.3996(6) -0.2427(7) 0.75052(19) 0.191(14) Uiso 0.223(8) 1 d PGU C 4
F5' F 0.4901(4) -0.2249(9) 0.8081(5) 0.150(11) Uiso 0.223(8) 1 d PGU C 4
F6' F 0.4468(7) -0.3829(6) 0.8006(5) 0.164(12) Uiso 0.223(8) 1 d PGU C 4
S2'B S 0.40488(18) -0.2534(4) 0.8939(2) 0.122(5) Uiso 0.223(8) 1 d PGU C 4
O4' O 0.4444(3) -0.2899(6) 0.9546(3) 0.065(6) Uiso 0.223(8) 1 d PGU C 4
O5' O 0.3948(3) -0.1426(5) 0.9019(3) 0.135(10) Uiso 0.223(8) 1 d PGU C 4
O6' O 0.3494(3) -0.3086(8) 0.8941(5) 0.139(11) Uiso 0.223(8) 1 d PGU C 4
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'
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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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_3
N2 Ag1 N1 172.0(3) .
N2 Ag1 O4 94(2) 1_564
N1 Ag1 O4 94(2) 1_564
C3 N1 C2 120.0 .
C3 N1 Ag1 119.7(4) .
C2 N1 Ag1 120.3(4) .
C4 C3 N1 120.0 .
C4 C3 H3 120.0 .
N1 C3 H3 120.0 .
C5 C4 C3 120.0 .
C5 C4 H4 120.0 .
C3 C4 H4 120.0 .
C1 C5 C4 120.0 .
C1 C5 C6 127.2(8) .
C4 C5 C6 112.8(8) .
C5 C1 C2 120.0 .
C5 C1 H1 120.0 .
C2 C1 H1 120.0 .
C1 C2 N1 120.0 .
C1 C2 H2 120.0 .
N1 C2 H2 120.0 .
C7 C6 C5 122.3(10) .
C7 C6 H6 118.9 .
C5 C6 H6 118.9 .
C6 C7 C8 124.9(11) .
C6 C7 H7 117.6 .
C8 C7 H7 117.6 .
C9 C8 C13 120.0 .
C9 C8 C7 126.1(8) .
C13 C8 C7 113.8(8) .
C10 C9 C8 120.0 .
C10 C9 H9 120.0 .
C8 C9 H9 120.0 .
C9 C10 C11 120.0 .
C9 C10 H10 120.0 .
C11 C10 H10 120.0 .
C12 C11 C10 120.0 .
C12 C11 H11 120.0 .
C10 C11 H11 120.0 .
C11 C12 C13 120.0 .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C12 C13 C8 120.0 .
C12 C13 H13 120.0 .
C8 C13 H13 120.0 .
C15 N2 C16 120.0 .
C15 N2 Ag1 119.9(4) .
C16 N2 Ag1 120.1(4) .
C14 C15 N2 120.0 .
C14 C15 H15 120.0 .
N2 C15 H15 120.0 .
C15 C14 C18 120.0 .
C15 C14 H14 120.0 .
C18 C14 H14 120.0 .
C17 C18 C14 120.0 .
C17 C18 C19 115.3(8) .
C14 C18 C19 124.7(8) .
C18 C17 C16 120.0 .
C18 C17 H17 120.0 .
C16 C17 H17 120.0 .
C17 C16 N2 120.0 .
C17 C16 H16 120.0 .
N2 C16 H16 120.0 .
C20 C19 C18 123.6(11) .
C20 C19 H19 118.2 .
C18 C19 H19 118.2 .
C19 C20 C21 126.7(11) .
C19 C20 H20 116.7 .
C21 C20 H20 116.7 .
C26 C21 C22 120.0 .
C26 C21 C20 113.0(8) .
C22 C21 C20 126.8(8) .
C21 C26 C25 120.0 .
C21 C26 H26 120.0 .
C25 C26 H26 120.0 .
C26 C25 C24 120.0 .
C26 C25 H25 120.0 .
C24 C25 H25 120.0 .
C23 C24 C25 120.0 .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C24 C23 C22 120.0 .
C24 C23 H23 120.0 .
C22 C23 H23 120.0 .
C23 C22 C21 120.0 .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
F2 C27 F1 109.5 .
F2 C27 F3 109.5 .
F1 C27 F3 109.5 .
F2 C27 S2A 109.5 .
F1 C27 S2A 109.5 .
F3 C27 S2A 109.5 .
O2 S2A O1 109.5 .
O2 S2A O3 109.5 .
O1 S2A O3 109.5 .
O2 S2A C27 109.5 .
O1 S2A C27 109.5 .
O3 S2A C27 109.5 .
F2' C28 F3' 109.5 .
F2' C28 F1' 109.5 .
F3' C28 F1' 109.5 .
F2' C28 S2B 109.5 .
F3' C28 S2B 109.5 .
F1' C28 S2B 109.5 .
O3' S2B O1' 109.5 .
O3' S2B O2' 109.5 .
O1' S2B O2' 109.5 .
O3' S2B C28 109.5 .
O1' S2B C28 109.5 .
O2' S2B C28 109.5 .
F6 C29 F5 109.5 .
F6 C29 F4 109.5 .
F5 C29 F4 109.5 .
F6 C29 S2'A 109.5 .
F5 C29 S2'A 109.5 .
F4 C29 S2'A 109.5 .
O6 S2'A O4 109.5 .
O6 S2'A O5 109.5 .
O4 S2'A O5 109.5 .
O6 S2'A C29 109.5 .
O4 S2'A C29 109.5 .
O5 S2'A C29 109.5 .
S2'A O4 Ag1 133.8(3) 1_546
F4' C30 F5' 109.5 .
F4' C30 F6' 109.5 .
F5' C30 F6' 109.5 .
F4' C30 S2'B 109.5 .
F5' C30 S2'B 109.5 .
F6' C30 S2'B 109.5 .
O5' S2'B O6' 109.5 .
O5' S2'B O4' 109.5 .
O6' S2'B O4' 109.5 .
O5' S2'B C30 109.5 .
O6' S2'B C30 109.5 .
O4' S2'B C30 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.143(5) .
Ag1 N1 2.154(5) .
Ag1 O4 2.40(8) 1_564
N1 C3 1.3900 .
N1 C2 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C1 1.3900 .
C5 C6 1.521(8) .
C1 C2 1.3900 .
C1 H1 0.9300 .
C2 H2 0.9300 .
C6 C7 1.312(9) .
C6 H6 0.9300 .
C7 C8 1.479(8) .
C7 H7 0.9300 .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 H13 0.9300 .
N2 C15 1.3900 .
N2 C16 1.3900 .
C15 C14 1.3900 .
C15 H15 0.9300 .
C14 C18 1.3900 .
C14 H14 0.9300 .
C18 C17 1.3900 .
C18 C19 1.492(8) .
C17 C16 1.3900 .
C17 H17 0.9300 .
C16 H16 0.9300 .
C19 C20 1.294(9) .
C19 H19 0.9300 .
C20 C21 1.477(8) .
C20 H20 0.9300 .
C21 C26 1.3900 .
C21 C22 1.3900 .
C26 C25 1.3900 .
C26 H26 0.9300 .
C25 C24 1.3900 .
C25 H25 0.9300 .
C24 C23 1.3900 .
C24 H24 0.9300 .
C23 C22 1.3900 .
C23 H23 0.9300 .
C22 H22 0.9300 .
C27 F2 1.3800 .
C27 F1 1.3800 .
C27 F3 1.3800 .
C27 S2A 1.8000 .
S2A O2 1.4500 .
S2A O1 1.4500 .
S2A O3 1.4500 .
C28 F2' 1.3799 .
C28 F3' 1.3800 .
C28 F1' 1.3800 .
C28 S2B 1.8000 .
S2B O3' 1.4500 .
S2B O1' 1.4500 .
S2B O2' 1.4501 .
C29 F6 1.3800 .
C29 F5 1.3800 .
C29 F4 1.3800 .
C29 S2'A 1.8000 .
S2'A O6 1.4500 .
S2'A O4 1.4500 .
S2'A O5 1.4500 .
O4 Ag1 2.404(6) 1_546
C30 F4' 1.3800 .
C30 F5' 1.3800 .
C30 F6' 1.3800 .
C30 S2'B 1.8000 .
S2'B O5' 1.4500 .
S2'B O6' 1.4500 .
S2'B O4' 1.4500 .
