#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/43/2204314.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2204314
loop_
_publ_author_name
'Liu, Shu Qin'
'Konaka, Hisashi'
'Kuroda-Sowa, Takayoshi'
'Maekawa, Masahiko'
'Suenaga, Yusaku'
'Ning, Gui Ling'
'Munakata, Megumu'
_publ_section_title
;catena-Poly[[[diacetonitrilesilver(I)]-μ-2,11-dithia[3.3]paracyclophane-κ²S:S']
 tetrafluoroterephthalate tetrafluoroterephthalic acid acetonitrile
 tetrasolvate]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1504
_journal_page_last               m1506
_journal_paper_doi               10.1107/S160053680402238X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
;
[Ag2 (C16 H16 S2)2 (C2 H3 N)4] (C8 F4 O4) (C8 H2 F4 O4)2, 4C2 H3 N
;
_chemical_formula_moiety
;
  'C40 H44 Ag2 N4 S4 2+, C8 F4 O4 2-, 2C8 H2 F4 O4, 4C2 H3 N'
;
_chemical_formula_sum            'C72 H60 Ag2 F12 N8 O12 S4'
_chemical_formula_weight         1801.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.449(9)
_cell_angle_beta                 93.000(10)
_cell_angle_gamma                104.107(8)
_cell_formula_units_Z            1
_cell_length_a                   7.416(3)
_cell_length_b                   14.319(6)
_cell_length_c                   18.883(7)
_cell_measurement_reflns_used    6117
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1895.3(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corporation, 2001)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics    reference?
_computing_publication_material  teXsan
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR88 (Burla et al., 1989)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14697
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             910.0
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7115
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0337P)²+0.5618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                7115
_reflns_number_total             8279
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6369.cif
_cod_data_source_block           I
_cod_original_cell_volume        1895.0(10)
_cod_original_sg_symbol_Hall     '-P 1         '
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C72 H60 Ag2 F12 N8 O12 S4 '
_cod_database_code               2204314
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Ag1 0.89734(2) 0.885600(10) 0.738680(10) 0.02487(6) Uani d 1.00 Ag
S1 0.70919(8) 0.88346(4) 0.62367(3) 0.02290(10) Uani d 1.00 S
S2 0.76734(8) 0.90639(4) 0.86139(3) 0.02550(10) Uani d 1.00 S
F1 0.7373(2) 0.40840(10) 0.92778(7) 0.0477(4) Uani d 1.00 F
F2 0.7459(2) 0.42910(10) 1.07092(7) 0.0440(4) Uani d 1.00 F
F3 0.3363(2) 0.63640(10) 0.59276(7) 0.0367(3) Uani d 1.00 F
F4 0.3334(2) 0.64740(10) 0.45470(7) 0.0377(3) Uani d 1.00 F
F5 0.9529(2) 0.61730(10) 0.45551(7) 0.0400(4) Uani d 1.00 F
F6 0.9521(2) 0.59900(10) 0.59252(7) 0.0387(4) Uani d 1.00 F
O1 0.6479(2) 0.51220(10) 0.81935(8) 0.0353(4) Uani d 1.00 O
O2 0.3393(2) 0.44250(10) 0.80475(8) 0.0283(3) Uani d 1.00 O
O3 0.5859(2) 0.67200(10) 0.71939(8) 0.0316(4) Uani d 1.00 O
O4 0.6992(2) 0.53890(10) 0.69133(8) 0.0265(3) Uani d 1.00 O
O5 0.5726(3) 0.70160(10) 0.35098(9) 0.0402(4) Uani d 1.00 O
O6 0.7035(2) 0.57450(10) 0.33161(8) 0.0275(4) Uani d 1.00 O
N1 1.1530(3) 1.0276(2) 0.75840(10) 0.0393(5) Uani d 1.00 N
N2 1.0607(3) 0.7677(2) 0.73940(10) 0.0322(4) Uani d 1.00 N
N3 0.7972(4) 0.7575(3) 1.0445(2) 0.0765(9) Uani d 1.00 N
N4 0.7664(5) 1.1639(2) 0.7505(2) 0.0666(8) Uani d 1.00 N
C1 0.7808(3) 1.0125(2) 0.52710(10) 0.0201(4) Uani d 1.00 C
C2 0.8066(3) 1.1097(2) 0.52000(10) 0.0230(4) Uani d 1.00 C
C3 0.7259(3) 1.1318(2) 0.45970(10) 0.0248(5) Uani d 1.00 C
C4 0.6150(3) 1.0565(2) 0.40470(10) 0.0226(4) Uani d 1.00 C
C5 0.6021(3) 0.9592(2) 0.40870(10) 0.0228(4) Uani d 1.00 C
C6 0.6853(3) 0.9374(2) 0.46870(10) 0.0220(4) Uani d 1.00 C
C7 0.8535(3) 0.9910(2) 0.59650(10) 0.0237(5) Uani d 1.00 C
C8 0.5009(3) 0.9214(2) 0.65470(10) 0.0263(5) Uani d 1.00 C
C9 0.4089(3) 0.8735(2) 0.90630(10) 0.0262(5) Uani d 1.00 C
C10 0.4243(3) 0.8250(2) 0.96220(10) 0.0301(5) Uani d 1.00 C
C11 0.3501(3) 0.8510(2) 1.02680(10) 0.0276(5) Uani d 1.00 C
C12 0.2593(3) 0.9261(2) 1.03720(10) 0.0222(4) Uani d 1.00 C
C13 0.2322(3) 0.9689(2) 0.97930(10) 0.0237(5) Uani d 1.00 C
C14 0.3063(3) 0.9430(2) 0.91450(10) 0.0260(5) Uani d 1.00 C
C15 0.5140(3) 0.8587(2) 0.84040(10) 0.0348(6) Uani d 1.00 C
C16 0.8035(4) 1.0396(2) 0.88960(10) 0.0280(5) Uani d 1.00 C
C17 1.2281(4) 1.1083(2) 0.77310(10) 0.0305(5) Uani d 1.00 C
C18 1.3237(5) 1.2122(2) 0.7925(2) 0.0524(8) Uani d 1.00 C
C19 1.1005(3) 0.6979(2) 0.74630(10) 0.0246(5) Uani d 1.00 C
C20 1.1488(3) 0.6083(2) 0.75490(10) 0.0314(5) Uani d 1.00 C
C21 0.4954(3) 0.4895(2) 0.92350(10) 0.0213(4) Uani d 1.00 C
C22 0.6199(3) 0.4554(2) 0.96240(10) 0.0266(5) Uani d 1.00 C
C23 0.6234(3) 0.4663(2) 1.03720(10) 0.0257(5) Uani d 1.00 C
C24 0.4932(3) 0.4802(2) 0.84140(10) 0.0230(5) Uani d 1.00 C
C25 0.6447(3) 0.61810(10) 0.59760(10) 0.0185(4) Uani d 1.00 C
C26 0.4918(3) 0.6318(2) 0.56010(10) 0.0213(4) Uani d 1.00 C
C27 0.4903(3) 0.6385(2) 0.48810(10) 0.0221(4) Uani d 1.00 C
C28 0.6434(3) 0.6333(2) 0.45040(10) 0.0200(4) Uani d 1.00 C
C29 0.7975(3) 0.6203(2) 0.48810(10) 0.0238(5) Uani d 1.00 C
C30 0.7977(3) 0.6116(2) 0.55950(10) 0.0222(4) Uani d 1.00 C
C31 0.6407(3) 0.6129(2) 0.67680(10) 0.0223(4) Uani d 1.00 C
C32 0.6366(3) 0.6412(2) 0.37200(10) 0.0240(5) Uani d 1.00 C
C33 0.8582(4) 0.7331(2) 0.9925(2) 0.0479(7) Uani d 1.00 C
C34 0.9328(4) 0.7044(2) 0.9246(2) 0.0488(7) Uani d 1.00 C
C35 0.8098(4) 1.2426(2) 0.7438(2) 0.0425(6) Uani d 1.00 C
C36 0.8660(5) 1.3434(2) 0.7357(2) 0.0644(10) Uani d 1.00 C
H1 0.872(3) 1.164(2) 0.5590(10) 0.0357 Uiso d 1.00 H
H2 0.737(3) 1.202(2) 0.4560(10) 0.0357 Uiso d 1.00 H
H3 0.537(3) 0.909(2) 0.3730(10) 0.0357 Uiso d 1.00 H
H4 0.672(3) 0.872(2) 0.4710(10) 0.0357 Uiso d 1.00 H
H5 0.868(3) 1.047(2) 0.6350(10) 0.0357 Uiso d 1.00 H
H6 0.976(4) 0.975(2) 0.5920(10) 0.0357 Uiso d 1.00 H
H7 0.546(3) 0.978(2) 0.6920(10) 0.0357 Uiso d 1.00 H
H8 0.438(3) 0.864(2) 0.6710(10) 0.0357 Uiso d 1.00 H
H9 0.493(4) 0.780(2) 0.9570(10) 0.0357 Uiso d 1.00 H
H10 0.369(3) 0.820(2) 1.0660(10) 0.0357 Uiso d 1.00 H
H11 0.174(3) 1.021(2) 0.9840(10) 0.0357 Uiso d 1.00 H
H12 0.299(3) 0.977(2) 0.8760(10) 0.0357 Uiso d 1.00 H
H13 0.497(4) 0.791(2) 0.8220(10) 0.0357 Uiso d 1.00 H
H14 0.473(4) 0.891(2) 0.8030(10) 0.0357 Uiso d 1.00 H
H15 0.944(4) 1.066(2) 0.8900(10) 0.0357 Uiso d 1.00 H
H16 0.744(4) 1.063(2) 0.8530(10) 0.0357 Uiso d 1.00 H
H17 1.2460 1.2479 0.8193 0.0638 Uiso calc 1.00 H
H18 1.3498 1.2362 0.7491 0.0638 Uiso calc 1.00 H
H19 1.4389 1.2214 0.8219 0.0638 Uiso calc 1.00 H
H20 1.2802 0.6230 0.7701 0.0378 Uiso calc 1.00 H
H21 1.1195 0.5609 0.7095 0.0378 Uiso calc 1.00 H
H22 1.0789 0.5816 0.7910 0.0378 Uiso calc 1.00 H
H23 0.678(4) 0.530(2) 0.7330(10) 0.0357 Uiso d 1.00 H
H24 0.680(4) 0.571(2) 0.2910(10) 0.0357 Uiso d 1.00 H
H25 1.0156 0.7612 0.9135 0.0582 Uiso calc 1.00 H
H26 0.8320 0.6768 0.8864 0.0582 Uiso calc 1.00 H
H27 1.0002 0.6561 0.9289 0.0582 Uiso calc 1.00 H
H28 0.7922 1.3811 0.7630 0.0774 Uiso calc 1.00 H
H29 0.8476 1.3450 0.6852 0.0774 Uiso calc 1.00 H
H30 0.9958 1.3712 0.7533 0.0774 Uiso calc 1.00 H
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 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Ag1 S2 . . 122.13(3) yes
S1 Ag1 N1 . . 106.50(6) yes
S1 Ag1 N2 . . 119.17(5) yes
S2 Ag1 N1 . . 101.35(6) yes
S2 Ag1 N2 . . 104.74(6) yes
N1 Ag1 N2 . . 99.01(8) yes
Ag1 S1 C7 . . 100.67(7) no
Ag1 S1 C8 . . 104.31(8) no
C7 S1 C8 . . 105.10(10) no
Ag1 S2 C15 . . 105.09(8) no
Ag1 S2 C16 . . 103.14(8) no
C15 S2 C16 . . 104.20(10) no
Ag1 N1 C17 . . 157.5(2) no
Ag1 N2 C19 . . 162.3(2) no
C2 C1 C6 . . 118.1(2) no
C2 C1 C7 . . 120.0(2) no
C6 C1 C7 . . 122.0(2) no
C1 C2 C3 . . 121.1(2) no
C2 C3 C4 . . 120.5(2) no
C3 C4 C5 . . 118.4(2) no
C3 C4 C8 . 2_676 121.5(2) no
C5 C4 C8 . 2_676 119.9(2) no
C4 C5 C6 . . 120.8(2) no
C1 C6 C5 . . 120.7(2) no
S1 C7 C1 . . 115.40(10) no
S1 C8 C4 . 2_676 113.2(2) no
C10 C9 C14 . . 118.5(2) no
C10 C9 C15 . . 121.7(2) no
C14 C9 C15 . . 119.5(2) no
C9 C10 C11 . . 120.5(2) no
C10 C11 C12 . . 120.8(2) no
C11 C12 C13 . . 118.2(2) no
C11 C12 C16 . 2_677 120.1(2) no
C13 C12 C16 . 2_677 121.7(2) no
C12 C13 C14 . . 120.9(2) no
C9 C14 C13 . . 120.7(2) no
S2 C15 C9 . . 113.2(2) no
S2 C16 C12 . 2_677 114.7(2) no
N1 C17 C18 . . 179.6(3) no
N2 C19 C20 . . 179.3(2) no
C22 C21 C23 . 2_667 116.4(2) no
C22 C21 C24 . . 121.8(2) no
C23 C21 C24 2_667 . 121.8(2) no
F1 C22 C21 . . 120.3(2) no
F1 C22 C23 . . 118.5(2) no
C21 C22 C23 . . 121.3(2) no
F2 C23 C21 . 2_667 120.0(2) no
F2 C23 C22 . . 117.7(2) no
C21 C23 C22 2_667 . 122.3(2) no
O1 C24 O2 . . 127.9(2) no
O1 C24 C21 . . 115.6(2) no
O2 C24 C21 . . 116.5(2) no
C26 C25 C30 . . 116.8(2) no
C26 C25 C31 . . 119.8(2) no
C30 C25 C31 . . 123.4(2) no
F3 C26 C25 . . 120.3(2) no
F3 C26 C27 . . 117.9(2) no
C25 C26 C27 . . 121.8(2) no
F4 C27 C26 . . 118.1(2) no
F4 C27 C28 . . 120.3(2) no
C26 C27 C28 . . 121.5(2) no
C27 C28 C29 . . 116.7(2) no
C27 C28 C32 . . 119.9(2) no
C29 C28 C32 . . 123.3(2) no
F5 C29 C28 . . 120.0(2) no
F5 C29 C30 . . 118.2(2) no
C28 C29 C30 . . 121.8(2) no
F6 C30 C25 . . 120.2(2) no
F6 C30 C29 . . 118.4(2) no
C25 C30 C29 . . 121.4(2) no
O3 C31 O4 . . 126.3(2) no
O3 C31 C25 . . 121.1(2) no
O4 C31 C25 . . 112.6(2) no
O5 C32 O6 . . 126.0(2) no
O5 C32 C28 . . 121.9(2) no
O6 C32 C28 . . 112.0(2) no
N3 C33 C34 . . 177.7(4) no
N4 C35 C36 . . 179.7(3) no
C31 O4 H23 . . 112(2) no
C32 O6 H24 . . 112(2) no
C1 C2 H1 . . 120.0(10) no
C3 C2 H1 . . 117.0(10) no
C2 C3 H2 . . 121.0(10) no
C4 C3 H2 . . 118.0(10) no
C4 C5 H3 . . 120.0(10) no
C6 C5 H3 . . 118.0(10) no
C1 C6 H4 . . 119.0(10) no
C5 C6 H4 . . 119.0(10) no
S1 C7 H5 . . 108.0(10) no
S1 C7 H6 . . 103.0(10) no
C1 C7 H5 . . 109.0(10) no
C1 C7 H6 . . 111.0(10) no
H5 C7 H6 . . 109(2) no
S1 C8 H7 . . 105.0(10) no
S1 C8 H8 . . 100.0(10) no
H7 C8 H8 . . 114.0(10) no
C4 C8 H7 2_676 . 110.0(10) no
C4 C8 H8 2_676 . 112.0(10) no
C9 C10 H9 . . 118.0(10) no
C11 C10 H9 . . 120.0(10) no
C10 C11 H10 . . 119.0(10) no
C12 C11 H10 . . 119.0(10) no
C12 C13 H11 . . 121.0(10) no
C14 C13 H11 . . 117.0(10) no
C9 C14 H12 . . 117.0(10) no
C13 C14 H12 . . 121.0(10) no
S2 C15 H13 . . 103.0(10) no
S2 C15 H14 . . 108.0(10) no
C9 C15 H13 . . 109.0(10) no
C9 C15 H14 . . 110.0(10) no
H13 C15 H14 . . 111.0(10) no
S2 C16 H15 . . 103.0(10) no
S2 C16 H16 . . 109.0(10) no
H15 C16 H16 . . 108(2) no
C12 C16 H15 2_677 . 111.0(10) no
C12 C16 H16 2_677 . 110.0(10) no
C17 C18 H17 . . 109.5 no
C17 C18 H18 . . 109.5 no
C17 C18 H19 . . 109.5 no
H17 C18 H18 . . 109.5 no
H17 C18 H19 . . 109.5 no
H18 C18 H19 . . 109.5 no
C19 C20 H20 . . 109.5 no
C19 C20 H21 . . 109.5 no
C19 C20 H22 . . 109.5 no
H20 C20 H21 . . 109.5 no
H20 C20 H22 . . 109.5 no
H21 C20 H22 . . 109.5 no
C33 C34 H25 . . 109.5 no
C33 C34 H26 . . 109.5 no
C33 C34 H27 . . 109.5 no
H25 C34 H26 . . 109.5 no
H25 C34 H27 . . 109.5 no
H26 C34 H27 . . 109.5 no
C35 C36 H28 . . 109.5 no
C35 C36 H29 . . 109.5 no
C35 C36 H30 . . 109.5 no
H28 C36 H29 . . 109.5 no
H28 C36 H30 . . 109.5 no
H29 C36 H30 . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 S1 . 2.5099(7) yes
Ag1 S2 . 2.5471(6) yes
Ag1 N1 . 2.369(2) yes
Ag1 N2 . 2.306(2) yes
S1 C7 . 1.829(2) no
S1 C8 . 1.844(3) no
S2 C15 . 1.828(3) no
S2 C16 . 1.824(2) no
F1 C22 . 1.345(3) no
F2 C23 . 1.350(3) no
F3 C26 . 1.345(3) no
F4 C27 . 1.341(3) no
F5 C29 . 1.340(3) no
F6 C30 . 1.343(3) no
O1 C24 . 1.252(3) no
O2 C24 . 1.242(3) no
O3 C31 . 1.209(3) no
O4 C31 . 1.308(3) no
O5 C32 . 1.202(3) no
O6 C32 . 1.312(3) no
N1 C17 . 1.125(3) no
N2 C19 . 1.139(4) no
N3 C33 . 1.131(5) no
N4 C35 . 1.128(4) no
C1 C2 . 1.391(3) no
C1 C6 . 1.397(3) no
C1 C7 . 1.508(3) no
C2 C3 . 1.386(4) no
C3 C4 . 1.396(3) no
C4 C5 . 1.391(4) no
C4 C8 2_676 1.506(4) no
C5 C6 . 1.386(3) no
C9 C10 . 1.388(4) no
C9 C14 . 1.383(4) no
C9 C15 . 1.510(3) no
C10 C11 . 1.385(4) no
C11 C12 . 1.391(4) no
C12 C13 . 1.383(3) no
C12 C16 2_677 1.510(3) no
C13 C14 . 1.388(3) no
C17 C18 . 1.446(4) no
C19 C20 . 1.450(4) no
C21 C22 . 1.387(4) no
C21 C23 2_667 1.372(3) no
C21 C24 . 1.528(3) no
C22 C23 . 1.388(3) no
C25 C26 . 1.380(3) no
C25 C30 . 1.387(3) no
C25 C31 . 1.514(3) no
C26 C27 . 1.381(3) no
C27 C28 . 1.381(3) no
C28 C29 . 1.385(3) no
C28 C32 . 1.507(3) no
C29 C30 . 1.379(3) no
C33 C34 . 1.447(4) no
C35 C36 . 1.444(4) no
O4 H23 . 0.84(2) no
O6 H24 . 0.77(2) no
C2 H1 . 0.97(2) no
C3 H2 . 1.01(3) no
C5 H3 . 0.90(2) no
C6 H4 . 0.93(3) no
C7 H5 . 0.95(2) no
C7 H6 . 0.99(3) no
C8 H7 . 0.94(2) no
C8 H8 . 0.96(3) no
C10 H9 . 0.91(3) no
C11 H10 . 0.96(2) no
C13 H11 . 0.94(3) no
C14 H12 . 0.96(2) no
C15 H13 . 0.94(3) no
C15 H14 . 0.99(2) no
C16 H15 . 1.02(3) no
C16 H16 . 0.96(2) no
C18 H17 . 0.960 no
C18 H18 . 0.960 no
C18 H19 . 0.960 no
C20 H20 . 0.960 no
C20 H21 . 0.960 no
C20 H22 . 0.960 no
C34 H25 . 0.960 no
C34 H26 . 0.960 no
C34 H27 . 0.960 no
C36 H28 . 0.960 no
C36 H29 . 0.960 no
C36 H30 . 0.960 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Ag1 S1 2.5099(7) .
Ag1 S2 2.5471(6) .
F2 C34 3.406(4) 2_767
F2 C20 3.513(3) 2_767
F3 F6 2.768(2) 1_455
F3 C20 3.484(3) 1_455
F3 C19 3.537(3) 1_455
F3 O6 3.545(2) 2_666
F3 C29 3.558(3) 2_666
F4 F5 2.750(2) 1_455
F4 O4 3.387(2) 2_666
F4 C30 3.549(3) 2_666
F4 F6 3.555(2) 2_666
F5 F6 3.307(2) 2_766
O1 C36 3.408(4) 1_545
O1 O6 3.563(2) 2_666
O2 O6 2.533(2) 2_666
O2 C18 3.233(4) 1_445
O2 C20 3.301(3) 1_455
O2 C32 3.344(3) 2_666
O2 O5 3.432(2) 2_666
O2 C36 3.520(4) 1_445
O3 C20 3.289(3) 1_455
O3 O6 3.568(2) 2_666
O4 O6 2.994(2) 2_666
O4 C32 3.101(2) 2_666
O4 O5 3.452(2) 2_666
O4 C36 3.546(4) 1_545
O5 C18 3.247(4) 2_776
O6 C31 3.192(3) 2_666
O6 C20 3.257(3) 2_766
O6 C24 3.368(3) 2_666
O6 C36 3.518(4) 2_776
N2 C15 3.584(3) 1_655
N3 C18 3.227(4) 2_777
N3 C16 3.570(4) 2_777
C1 C1 3.538(4) 2_776
C10 C34 3.598(4) 1_455
C11 C34 3.509(3) 1_455
C11 C33 3.591(4) 1_455
C12 C33 3.464(3) 1_455
C15 C19 3.497(3) 1_455
C25 C27 3.577(3) 2_666
O1 H23 1.71(3) .
O2 H24 1.77(3) 2_666
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O4 H23 O1 . . 0.84(2) 1.71(3) 2.555(2) 177(3) yes
O6 H24 O2 2_666 2_666 0.77(2) 1.77(3) 2.533(2) 171(4) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ag1 S1 C7 C1 . . . 179.8(2) no
Ag1 S1 C8 C4 . . 2_676 169.30(10) no
Ag1 S2 C15 C9 . . . -174.5(2) no
Ag1 S2 C16 C12 . . 2_677 -179.0(2) no
S1 Ag1 S2 C15 . . . 26.70(10) no
S1 Ag1 S2 C16 . . . -82.22(9) no
S1 Ag1 N1 C17 . . . 72.8(6) no
S1 Ag1 N2 C19 . . . -94.7(6) no
S1 C7 C1 C2 . . . 144.9(2) no
S1 C7 C1 C6 . . . -34.5(3) no
S1 C8 C4 C3 . 2_676 2_676 73.5(2) no
S1 C8 C4 C5 . 2_676 2_676 -101.5(2) no
S2 Ag1 S1 C7 . . . 118.55(8) no
S2 Ag1 S1 C8 . . . 9.81(9) no
S2 Ag1 N1 C17 . . . -55.9(6) no
S2 Ag1 N2 C19 . . . 46.3(6) no
S2 C15 C9 C10 . . . -66.7(3) no
S2 C15 C9 C14 . . . 108.0(2) no
S2 C16 C12 C11 . 2_677 2_677 -139.5(2) no
S2 C16 C12 C13 . 2_677 2_677 39.3(3) no
F1 C22 C21 C23 . . 2_667 178.0(2) no
F1 C22 C21 C24 . . . -3.2(3) no
F1 C22 C23 F2 . . . 0.2(3) no
F1 C22 C23 C21 . . 2_667 -178.0(2) no
F2 C23 C21 C22 . 2_667 2_667 -178.5(2) no
F2 C23 C21 C24 . 2_667 2_667 0.3(3) no
F2 C23 C22 C21 . . . 178.5(2) no
F3 C26 C25 C30 . . . 178.4(2) no
F3 C26 C25 C31 . . . -2.7(3) no
F3 C26 C27 F4 . . . -1.2(3) no
F3 C26 C27 C28 . . . -179.3(2) no
F4 C27 C26 C25 . . . 177.1(2) no
F4 C27 C28 C29 . . . -177.6(2) no
F4 C27 C28 C32 . . . 2.1(3) no
F5 C29 C28 C27 . . . -178.2(2) no
F5 C29 C28 C32 . . . 2.1(3) no
F5 C29 C30 F6 . . . -1.1(3) no
F5 C29 C30 C25 . . . 177.3(2) no
F6 C30 C25 C26 . . . 179.5(2) no
F6 C30 C25 C31 . . . 0.7(3) no
F6 C30 C29 C28 . . . 179.9(2) no
O1 C24 C21 C22 . . . -51.6(3) no
O1 C24 C21 C23 . . 2_667 127.2(2) no
O2 C24 C21 C22 . . . 128.8(2) no
O2 C24 C21 C23 . . 2_667 -52.5(3) no
O3 C31 C25 C26 . . . -46.1(3) no
O3 C31 C25 C30 . . . 132.7(2) no
O4 C31 C25 C26 . . . 133.1(2) no
O4 C31 C25 C30 . . . -48.1(2) no
O5 C32 C28 C27 . . . 43.6(3) no
O5 C32 C28 C29 . . . -136.7(2) no
O6 C32 C28 C27 . . . -135.0(2) no
O6 C32 C28 C29 . . . 44.8(3) no
N1 Ag1 S1 C7 . . . 3.20(10) no
N1 Ag1 S1 C8 . . . -105.60(10) no
N1 Ag1 S2 C15 . . . 144.60(10) no
N1 Ag1 S2 C16 . . . 35.70(10) no
N1 Ag1 N2 C19 . . . 150.6(6) no
N2 Ag1 S1 C7 . . . -107.50(10) no
N2 Ag1 S1 C8 . . . 143.80(10) no
N2 Ag1 S2 C15 . . . -112.80(10) no
N2 Ag1 S2 C16 . . . 138.29(10) no
N2 Ag1 N1 C17 . . . -163.0(6) no
C1 C2 C3 C4 . . . 0.6(4) no
C1 C6 C5 C4 . . . 1.3(3) no
C1 C7 S1 C8 . . . -72.1(2) no
C2 C1 C6 C5 . . . -6.6(3) no
C2 C3 C4 C5 . . . -5.9(3) no
C2 C3 C4 C8 . . 2_676 169.2(2) no
C3 C2 C1 C6 . . . 5.6(3) no
C3 C2 C1 C7 . . . -173.8(2) no
C3 C4 C5 C6 . . . 4.9(3) no
C4 C8 S1 C7 2_676 2_676 2_676 -63.8(2) no
C5 C6 C1 C7 . . . 172.8(2) no
C6 C5 C4 C8 . . 2_676 -170.3(2) no
C9 C10 C11 C12 . . . -0.1(3) no
C9 C14 C13 C12 . . . 0.1(3) no
C9 C15 S2 C16 . . . -66.3(2) no
C10 C9 C14 C13 . . . 4.8(3) no
C10 C11 C12 C13 . . . 4.9(3) no
C10 C11 C12 C16 . . 2_677 -173.9(2) no
C11 C10 C9 C14 . . . -4.7(3) no
C11 C10 C9 C15 . . . 170.0(2) no
C11 C12 C13 C14 . . . -4.9(3) no
C12 C16 S2 C15 2_677 2_677 2_677 -71.4(2) no
C13 C14 C9 C15 . . . -170.0(2) no
C14 C13 C12 C16 . . 2_677 173.9(2) no
C22 C23 C21 C24 . 2_667 2_667 178.5(2) no
C23 C22 C21 C24 . . . 178.5(2) no
C25 C26 C27 C28 . . . -1.0(3) no
C25 C30 C29 C28 . . . -1.7(3) no
C26 C25 C30 C29 . . . 1.2(3) no
C26 C27 C28 C29 . . . 0.5(3) no
C26 C27 C28 C32 . . . -179.8(2) no
C27 C26 C25 C30 . . . 0.1(3) no
C27 C26 C25 C31 . . . 179.0(2) no
C27 C28 C29 C30 . . . 0.8(3) no
C29 C30 C25 C31 . . . -177.7(2) no
C30 C29 C28 C32 . . . -178.9(2) no
O3 C31 O4 H23 . . . 10(2) no
O5 C32 O6 H24 . . . -11(2) no
C1 C2 C3 H2 . . . 175.0(10) no
C1 C6 C5 H3 . . . -177.0(10) no
C2 C1 C6 H4 . . . 176.0(10) no
C2 C1 C7 H5 . . . 22.0(10) no
C2 C1 C7 H6 . . . -98.0(10) no
C3 C4 C5 H3 . . . -176.0(10) no
C3 C4 C8 H7 . 2_676 2_676 168.0(10) no
C3 C4 C8 H8 . 2_676 2_676 39.0(10) no
C4 C3 C2 H1 . . . -174.0(10) no
C4 C5 C6 H4 . . . 178.0(10) no
C5 C4 C3 H2 . . . 178.0(10) no
C5 C4 C8 H7 . 2_676 2_676 -16.0(10) no
C5 C4 C8 H8 . 2_676 2_676 -145.0(10) no
C6 C1 C2 H1 . . . -179.0(10) no
C6 C1 C7 H5 . . . -157.0(10) no
C6 C1 C7 H6 . . . 82.0(10) no
C7 S1 C8 H7 . . . -57.0(10) no
C7 S1 C8 H8 . . . -176.0(10) no
C7 C1 C2 H1 . . . .0(10) no
C7 C1 C6 H4 . . . -4.0(10) no
C8 S1 C7 H5 . . . 51.0(10) no
C8 S1 C7 H6 . . . 166.0(10) no
C8 C4 C3 H2 2_676 2_676 2_676 6.0(10) no
C8 C4 C5 H3 2_676 2_676 2_676 -8.0(10) no
C9 C10 C11 H10 . . . -175.0(10) no
C9 C14 C13 H11 . . . 174.0(10) no
C10 C9 C14 H12 . . . 178.0(10) no
C10 C9 C15 H13 . . . 48.0(10) no
C10 C9 C15 H14 . . . 171.0(10) no
C11 C12 C13 H11 . . . -178.0(10) no
C11 C12 C16 H15 . 2_677 2_677 -104.0(10) no
C11 C12 C16 H16 . 2_677 2_677 15.0(10) no
C12 C11 C10 H9 . . . 174(2) no
C12 C13 C14 H12 . . . -173.0(10) no
C13 C12 C11 H10 . . . -179.0(10) no
C13 C12 C16 H15 . 2_677 2_677 77.0(10) no
C13 C12 C16 H16 . 2_677 2_677 -163.0(10) no
C14 C9 C10 H9 . . . -179(2) no
C14 C9 C15 H13 . . . -136.0(10) no
C14 C9 C15 H14 . . . -13.0(10) no
C15 S2 C16 H15 . . . -167.0(10) no
C15 S2 C16 H16 . . . -53.0(10) no
C15 C9 C10 H9 . . . -5(2) no
C15 C9 C14 H12 . . . 3.0(10) no
C16 S2 C15 H13 . . . 175.0(10) no
C16 S2 C15 H14 . . . 56.0(10) no
C16 C12 C11 H10 2_677 2_677 2_677 -1.0(10) no
C16 C12 C13 H11 2_677 2_677 2_677 .0(10) no
C25 C31 O4 H23 . . . -169(2) no
C28 C32 O6 H24 . . . 167(2) no
H1 C2 C3 H2 . . . 1(2) no
H9 C10 C11 H10 . . . -2(3) no
H9 C10 C11 H10 . . . -2(3) no
H9 C10 C11 H10 . . . -2(3) no
