#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320778.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_4320778
loop_
_publ_author_name
'Megumu Munakata'
'Jian Chu Zhong'
'Takayoshi Kuroda-Sowa'
'Masahiko Maekawa'
'Yusaku Suenaga'
'Masae Kasahara'
'Hisashi Konaka'
_publ_section_title
;
 A Double-Decker Silver(I) Coordination Polymer of 1-Methylpyrene with
 Columnar Aromatic Stacks. Effect of Substituting Groups on Structure of
 Silver(I) Complexes with Polycyclic Aromatic Hydrocarbons
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7087
_journal_page_last               7090
_journal_paper_doi               10.1021/ic010668u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '2(C34 H24 Ag2 Cl2 O8), C6 H6'
_chemical_formula_sum            'C74 H54 Ag4 Cl4 O16'
_chemical_formula_weight         1772.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.15(2)
_cell_angle_beta                 112.95(2)
_cell_angle_gamma                108.93(2)
_cell_formula_units_Z            1
_cell_length_a                   11.451(3)
_cell_length_b                   14.796(2)
_cell_length_c                   11.029(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1604.4(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR88
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7753
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             882.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       0.0079
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4709
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1031P)²+0.8973P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                4709
_reflns_number_total             7378
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic010668u.cif
_cod_data_source_block           ag-mpyr-clo4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C74 H54 Ag4 Cl4 O16 '
_cod_database_code               4320778
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag(1) Ag 0.30225(6) 0.30450(4) 0.34193(5) 0.0620(2) Uani 1.00 d . . .
Ag(2) Ag 0.30757(6) 0.29798(3) -0.04249(5) 0.0596(2) Uani 1.00 d . . .
Cl(1) Cl 0.5960(2) 0.3426(1) 0.2683(2) 0.0568(4) Uani 1.00 d . . .
Cl(2) Cl 0.3530(2) 0.2781(1) 0.6723(2) 0.0583(4) Uani 1.00 d . . .
O(1) O 0.5210(9) 0.3156(8) 0.343(1) 0.163(4) Uani 1.00 d . . .
O(2) O 0.535(1) 0.3403(9) 0.1327(8) 0.202(6) Uani 1.00 d . . .
O(3) O 0.685(2) 0.427(1) 0.316(1) 0.31(1) Uani 1.00 d . . .
O(4) O 0.673(2) 0.294(2) 0.297(2) 0.33(1) Uani 1.00 d . . .
O(5) O 0.4207(6) 0.3174(5) 0.5913(5) 0.090(2) Uani 1.00 d . . .
O(6) O 0.2222(8) 0.2855(8) 0.6255(9) 0.147(3) Uani 1.00 d . . .
O(7) O 0.4272(7) 0.3254(6) 0.8034(6) 0.114(3) Uani 1.00 d . . .
O(8) O 0.322(1) 0.1782(6) 0.6575(10) 0.166(4) Uani 1.00 d . . .
C(1) C 0.1184(8) 0.4185(5) 0.3073(7) 0.059(2) Uani 1.00 d . . .
C(2) C 0.2597(8) 0.4540(5) 0.3500(6) 0.065(2) Uani 1.00 d . . .
C(3) C 0.3212(7) 0.4648(4) 0.2610(7) 0.059(2) Uani 1.00 d . . .
C(4) C 0.2394(6) 0.4388(4) 0.1236(6) 0.050(1) Uani 1.00 d . . .
C(5) C 0.2963(7) 0.4522(4) 0.0258(8) 0.061(2) Uani 1.00 d . . .
C(6) C 0.2144(9) 0.4272(5) -0.1076(8) 0.069(2) Uani 1.00 d . . .
C(7) C 0.0701(7) 0.3901(4) -0.1561(6) 0.054(1) Uani 1.00 d . . .
C(8) C -0.015(1) 0.3672(6) -0.2930(8) 0.077(2) Uani 1.00 d . . .
C(9) C -0.152(1) 0.3386(7) -0.3347(8) 0.092(3) Uani 1.00 d . . .
C(10) C -0.2096(9) 0.3321(5) -0.2484(9) 0.079(2) Uani 1.00 d . . .
C(11) C -0.1305(7) 0.3531(4) -0.1090(7) 0.056(1) Uani 1.00 d . . .
C(12) C -0.1849(7) 0.3474(5) -0.0125(8) 0.064(2) Uani 1.00 d . . .
C(13) C -0.1088(7) 0.3659(5) 0.1168(8) 0.060(2) Uani 1.00 d . . .
C(14) C 0.0363(6) 0.3951(4) 0.1706(6) 0.045(1) Uani 1.00 d . . .
C(15) C 0.0958(5) 0.4049(4) 0.0772(5) 0.040(1) Uani 1.00 d . . .
C(16) C 0.0114(6) 0.3821(4) -0.0627(6) 0.047(1) Uani 1.00 d . . .
C(17) C 0.060(1) 0.4120(7) 0.4082(8) 0.088(3) Uani 1.00 d . . .
C(18) C 0.060(2) 0.1181(7) -0.184(1) 0.123(5) Uani 1.00 d . . .
C(19) C 0.186(2) 0.1223(7) -0.118(2) 0.127(6) Uani 1.00 d . . .
C(20) C 0.2439(9) 0.1281(5) 0.020(1) 0.088(3) Uani 1.00 d . . .
C(21) C 0.1692(7) 0.1305(4) 0.0942(7) 0.056(2) Uani 1.00 d . . .
C(22) C 0.2195(7) 0.1340(5) 0.2351(8) 0.068(2) Uani 1.00 d . . .
C(23) C 0.141(1) 0.1352(5) 0.2993(7) 0.082(3) Uani 1.00 d . . .
C(24) C 0.0028(9) 0.1303(5) 0.2288(8) 0.070(2) Uani 1.00 d . . .
C(25) C -0.078(2) 0.1288(7) 0.294(2) 0.129(5) Uani 1.00 d . . .
C(26) C -0.195(3) 0.122(1) 0.241(3) 0.23(2) Uani 1.00 d . . .
C(27) C -0.260(1) 0.1153(8) 0.101(2) 0.161(9) Uani 1.00 d . . .
C(28) C -0.1856(8) 0.1149(5) 0.016(1) 0.089(3) Uani 1.00 d . . .
C(29) C -0.232(1) 0.1099(8) -0.127(2) 0.138(7) Uani 1.00 d . . .
C(30) C -0.157(2) 0.1101(7) -0.186(1) 0.127(6) Uani 1.00 d . . .
C(31) C -0.0185(10) 0.1193(4) -0.1173(7) 0.076(2) Uani 1.00 d . . .
C(32) C 0.0348(6) 0.1254(4) 0.0235(6) 0.047(1) Uani 1.00 d . . .
C(33) C -0.0487(6) 0.1238(4) 0.0898(7) 0.055(1) Uani 1.00 d . . .
C(34) C -0.036(2) 0.107(2) -0.345(2) 0.142(8) Uani 0.65 d P . .
C(35) C -0.414(3) 0.106(2) -0.019(5) 0.14(2) Uani 0.35 d P . .
C(36) C 0.4946(8) 0.0901(6) 0.5191(8) 0.076(2) Uani 1.00 d . . .
C(37) C 0.5670(9) 0.0748(7) 0.4503(9) 0.085(2) Uani 1.00 d . . .
C(38) C 0.5707(9) -0.0150(7) 0.4318(9) 0.083(2) Uani 1.00 d . . .
H(1) H 0.3160 0.4714 0.4431 0.0780 Uiso 1.00 calc . . .
H(2) H 0.4175 0.4894 0.2935 0.0710 Uiso 1.00 calc . . .
H(3) H 0.3921 0.4789 0.0551 0.0733 Uiso 1.00 calc . . .
H(4) H 0.2544 0.4347 -0.1695 0.0827 Uiso 1.00 calc . . .
H(5) H 0.0227 0.3716 -0.3565 0.0925 Uiso 1.00 calc . . .
H(6) H -0.2084 0.3227 -0.4278 0.1110 Uiso 1.00 calc . . .
H(7) H -0.3057 0.3129 -0.2818 0.0945 Uiso 1.00 calc . . .
H(8) H -0.2804 0.3294 -0.0426 0.0764 Uiso 1.00 calc . . .
H(9) H -0.1513 0.3596 0.1765 0.0719 Uiso 1.00 calc . . .
H(10) H 0.0888 0.4749 0.4569 0.1061 Uiso 1.00 calc . . .
H(11) H -0.0367 0.3865 0.3637 0.1061 Uiso 1.00 calc . . .
H(12) H 0.0899 0.3708 0.4679 0.1061 Uiso 1.00 calc . . .
H(13) H 0.0228 0.1143 -0.2787 0.1472 Uiso 0.35 calc P . .
H(14) H 0.2390 0.1213 -0.1663 0.1528 Uiso 1.00 calc . . .
H(15) H 0.3348 0.1304 0.0643 0.1056 Uiso 1.00 calc . . .
H(16) H 0.3094 0.1356 0.2843 0.0822 Uiso 1.00 calc . . .
H(17) H 0.1774 0.1394 0.3937 0.0988 Uiso 1.00 calc . . .
H(18) H -0.0376 0.1337 0.3880 0.1545 Uiso 1.00 calc . . .
H(19) H -0.2441 0.1204 0.2936 0.2711 Uiso 1.00 calc . . .
H(20) H -0.3516 0.1112 0.0607 0.1930 Uiso 0.65 calc P . .
H(21) H -0.3224 0.1065 -0.1787 0.1651 Uiso 1.00 calc . . .
H(22) H -0.1952 0.1037 -0.2804 0.1528 Uiso 1.00 calc . . .
H(23) H -0.0844 0.1496 -0.3581 0.1708 Uiso 0.65 calc P . .
H(24) H 0.0202 0.1220 -0.3922 0.1708 Uiso 0.65 calc P . .
H(25) H -0.0986 0.0419 -0.3781 0.1708 Uiso 0.65 calc P . .
H(26) H -0.4680 0.1179 0.0219 0.1649 Uiso 0.35 calc P . .
H(27) H -0.4017 0.1521 -0.0759 0.1649 Uiso 0.35 calc P . .
H(28) H -0.4586 0.0425 -0.0703 0.1649 Uiso 0.35 calc P . .
H(29) H 0.4901 0.1523 0.5322 0.0908 Uiso 1.00 calc . . .
H(30) H 0.6134 0.1263 0.4167 0.1025 Uiso 1.00 calc . . .
H(31) H 0.6194 -0.0262 0.3839 0.1000 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;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)
;
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)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ag(1) O(5) 85.0(3) . 1_555 1_555 yes
O(1) Ag(1) C(2) 117.2(3) . 1_555 1_555 yes
O(1) Ag(1) C(3) 91.3(3) . 1_555 1_555 yes
O(1) Ag(1) C(22) 85.7(3) . 1_555 1_555 yes
O(1) Ag(1) C(23) 113.6(4) . 1_555 1_555 yes
O(5) Ag(1) C(2) 95.5(2) . 1_555 1_555 yes
O(5) Ag(1) C(3) 114.7(2) . 1_555 1_555 yes
O(5) Ag(1) C(22) 109.3(2) . 1_555 1_555 yes
O(5) Ag(1) C(23) 96.3(2) . 1_555 1_555 yes
C(2) Ag(1) C(3) 32.8(3) . 1_555 1_555 yes
C(2) Ag(1) C(22) 148.0(2) . 1_555 1_555 yes
C(2) Ag(1) C(23) 128.5(4) . 1_555 1_555 yes
C(3) Ag(1) C(22) 135.5(2) . 1_555 1_555 yes
C(3) Ag(1) C(23) 142.1(2) . 1_555 1_555 yes
C(22) Ag(1) C(23) 31.6(4) . 1_555 1_555 yes
O(2) Ag(2) O(7) 84.2(3) . 1_555 1_554 yes
O(2) Ag(2) C(5) 91.1(4) . 1_555 1_555 yes
O(2) Ag(2) C(6) 119.0(4) . 1_555 1_555 yes
O(2) Ag(2) C(19) 113.5(5) . 1_555 1_555 yes
O(2) Ag(2) C(20) 89.4(4) . 1_555 1_555 yes
O(7) Ag(2) C(5) 108.3(3) 1_554 1_555 1_555 yes
O(7) Ag(2) C(6) 93.9(3) 1_554 1_555 1_555 yes
O(7) Ag(2) C(19) 97.0(5) 1_554 1_555 1_555 yes
O(7) Ag(2) C(20) 116.7(4) 1_554 1_555 1_555 yes
C(5) Ag(2) C(6) 32.2(2) . 1_555 1_555 yes
C(5) Ag(2) C(19) 146.5(6) . 1_555 1_555 yes
C(5) Ag(2) C(20) 134.9(4) . 1_555 1_555 yes
C(6) Ag(2) C(19) 127.2(4) . 1_555 1_555 yes
C(6) Ag(2) C(20) 140.9(3) . 1_555 1_555 yes
C(19) Ag(2) C(20) 32.0(4) . 1_555 1_555 yes
O(1) Cl(1) O(2) 121.9(6) . 1_555 1_555 yes
O(1) Cl(1) O(3) 111.1(9) . 1_555 1_555 yes
O(1) Cl(1) O(4) 105(1) . 1_555 1_555 yes
O(2) Cl(1) O(3) 105.4(7) . 1_555 1_555 yes
O(2) Cl(1) O(4) 111(1) . 1_555 1_555 yes
O(3) Cl(1) O(4) 99(1) . 1_555 1_555 yes
O(5) Cl(2) O(6) 111.5(5) . 1_555 1_555 yes
O(5) Cl(2) O(7) 111.1(4) . 1_555 1_555 yes
O(5) Cl(2) O(8) 109.3(7) . 1_555 1_555 yes
O(6) Cl(2) O(7) 108.1(6) . 1_555 1_555 yes
O(6) Cl(2) O(8) 102.5(7) . 1_555 1_555 yes
O(7) Cl(2) O(8) 114.1(5) . 1_555 1_555 yes
Ag(1) O(1) Cl(1) 140.9(7) . 1_555 1_555 yes
Ag(2) O(2) Cl(1) 138.4(7) . 1_555 1_555 yes
Ag(1) O(5) Cl(2) 123.8(3) . 1_555 1_555 yes
Ag(2) O(7) Cl(2) 117.6(4) . 1_554 1_554 yes
C(2) C(1) C(14) 118.4(8) . 1_555 1_555 yes
C(2) C(1) C(17) 119.7(6) . 1_555 1_555 yes
C(14) C(1) C(17) 121.8(7) . 1_555 1_555 yes
Ag(1) C(2) C(1) 101.1(4) . 1_555 1_555 yes
Ag(1) C(2) C(3) 77.6(5) . 1_555 1_555 yes
Ag(1) C(2) H(1) 91.3 . 1_555 1_555 no
C(1) C(2) C(3) 122.6(6) . 1_555 1_555 yes
C(1) C(2) H(1) 118.7 . 1_555 1_555 no
C(3) C(2) H(1) 118.7 . 1_555 1_555 no
Ag(1) C(3) C(2) 69.6(4) . 1_555 1_555 yes
Ag(1) C(3) C(4) 104.0(4) . 1_555 1_555 yes
Ag(1) C(3) H(2) 96.1 . 1_555 1_555 no
C(2) C(3) C(4) 119.2(6) . 1_555 1_555 yes
C(2) C(3) H(2) 120.4 . 1_555 1_555 no
C(4) C(3) H(2) 120.4 . 1_555 1_555 no
C(3) C(4) C(5) 122.1(6) . 1_555 1_555 yes
C(3) C(4) C(15) 119.4(7) . 1_555 1_555 yes
C(5) C(4) C(15) 118.4(5) . 1_555 1_555 yes
Ag(2) C(5) C(4) 108.3(4) . 1_555 1_555 yes
Ag(2) C(5) C(6) 74.7(5) . 1_555 1_555 yes
Ag(2) C(5) H(3) 87.0 . 1_555 1_555 no
C(4) C(5) C(6) 121.0(7) . 1_555 1_555 yes
C(4) C(5) H(3) 119.5 . 1_555 1_555 no
C(6) C(5) H(3) 119.5 . 1_555 1_555 no
Ag(2) C(6) C(5) 73.1(5) . 1_555 1_555 yes
Ag(2) C(6) C(7) 111.0(5) . 1_555 1_555 yes
Ag(2) C(6) H(4) 86.1 . 1_555 1_555 no
C(5) C(6) C(7) 121.4(9) . 1_555 1_555 yes
C(5) C(6) H(4) 119.3 . 1_555 1_555 no
C(7) C(6) H(4) 119.3 . 1_555 1_555 no
C(6) C(7) C(8) 121.9(9) . 1_555 1_555 yes
C(6) C(7) C(16) 118.8(6) . 1_555 1_555 yes
C(8) C(7) C(16) 119.1(8) . 1_555 1_555 yes
C(7) C(8) C(9) 119(1) . 1_555 1_555 yes
C(7) C(8) H(5) 120.0 . 1_555 1_555 no
C(9) C(8) H(5) 120.1 . 1_555 1_555 no
C(8) C(9) C(10) 122.1(7) . 1_555 1_555 yes
C(8) C(9) H(6) 118.9 . 1_555 1_555 no
C(10) C(9) H(6) 119.0 . 1_555 1_555 no
C(9) C(10) C(11) 121.3(8) . 1_555 1_555 yes
C(9) C(10) H(7) 119.4 . 1_555 1_555 no
C(11) C(10) H(7) 119.3 . 1_555 1_555 no
C(10) C(11) C(12) 124.2(7) . 1_555 1_555 yes
C(10) C(11) C(16) 118.0(8) . 1_555 1_555 yes
C(12) C(11) C(16) 117.8(6) . 1_555 1_555 yes
C(11) C(12) C(13) 122.9(7) . 1_555 1_555 yes
C(11) C(12) H(8) 118.6 . 1_555 1_555 no
C(13) C(12) H(8) 118.6 . 1_555 1_555 no
C(12) C(13) C(14) 122.1(9) . 1_555 1_555 yes
C(12) C(13) H(9) 118.9 . 1_555 1_555 no
C(14) C(13) H(9) 118.9 . 1_555 1_555 no
C(1) C(14) C(13) 122.7(8) . 1_555 1_555 yes
C(1) C(14) C(15) 120.3(6) . 1_555 1_555 yes
C(13) C(14) C(15) 116.9(5) . 1_555 1_555 yes
C(4) C(15) C(14) 120.0(5) . 1_555 1_555 yes
C(4) C(15) C(16) 119.9(6) . 1_555 1_555 yes
C(14) C(15) C(16) 120.1(5) . 1_555 1_555 yes
C(7) C(16) C(11) 119.6(5) . 1_555 1_555 yes
C(7) C(16) C(15) 120.3(6) . 1_555 1_555 yes
C(11) C(16) C(15) 120.1(7) . 1_555 1_555 yes
C(1) C(17) H(10) 109.4 . 1_555 1_555 no
C(1) C(17) H(11) 109.5 . 1_555 1_555 no
C(1) C(17) H(12) 109.5 . 1_555 1_555 no
H(10) C(17) H(11) 109.5 . 1_555 1_555 no
H(10) C(17) H(12) 109.5 . 1_555 1_555 no
H(11) C(17) H(12) 109.5 . 1_555 1_555 no
C(19) C(18) C(31) 120(1) . 1_555 1_555 yes
C(19) C(18) C(34) 132(2) . 1_555 1_555 yes
C(19) C(18) H(13) 120.0 . 1_555 1_555 no
C(31) C(18) C(34) 107(1) . 1_555 1_555 yes
C(31) C(18) H(13) 119.9 . 1_555 1_555 no
C(34) C(18) H(13) 12.4 . 1_555 1_555 no
Ag(2) C(19) C(18) 101.1(8) . 1_555 1_555 yes
Ag(2) C(19) C(20) 78.3(5) . 1_555 1_555 yes
Ag(2) C(19) H(14) 90.6 . 1_555 1_555 no
C(18) C(19) C(20) 121(1) . 1_555 1_555 yes
C(18) C(19) H(14) 119.0 . 1_555 1_555 no
C(20) C(19) H(14) 119.2 . 1_555 1_555 no
Ag(2) C(20) C(19) 69.7(5) . 1_555 1_555 yes
Ag(2) C(20) C(21) 104.6(5) . 1_555 1_555 yes
Ag(2) C(20) H(15) 95.5 . 1_555 1_555 no
C(19) C(20) C(21) 120(1) . 1_555 1_555 yes
C(19) C(20) H(15) 119.6 . 1_555 1_555 no
C(21) C(20) H(15) 119.7 . 1_555 1_555 no
C(20) C(21) C(22) 124.1(7) . 1_555 1_555 yes
C(20) C(21) C(32) 117.4(7) . 1_555 1_555 yes
C(22) C(21) C(32) 118.5(8) . 1_555 1_555 yes
Ag(1) C(22) C(21) 108.3(5) . 1_555 1_555 yes
Ag(1) C(22) C(23) 74.8(4) . 1_555 1_555 yes
Ag(1) C(22) H(16) 87.0 . 1_555 1_555 no
C(21) C(22) C(23) 120.6(7) . 1_555 1_555 yes
C(21) C(22) H(16) 119.7 . 1_555 1_555 no
C(23) C(22) H(16) 119.7 . 1_555 1_555 no
Ag(1) C(23) C(22) 73.6(4) . 1_555 1_555 yes
Ag(1) C(23) C(24) 110.5(5) . 1_555 1_555 yes
Ag(1) C(23) H(17) 86.1 . 1_555 1_555 no
C(22) C(23) C(24) 121.8(7) . 1_555 1_555 yes
C(22) C(23) H(17) 119.1 . 1_555 1_555 no
C(24) C(23) H(17) 119.1 . 1_555 1_555 no
C(23) C(24) C(25) 121.6(9) . 1_555 1_555 yes
C(23) C(24) C(33) 117.9(9) . 1_555 1_555 yes
C(25) C(24) C(33) 120.5(9) . 1_555 1_555 yes
C(24) C(25) C(26) 125(2) . 1_555 1_555 yes
C(24) C(25) H(18) 117.3 . 1_555 1_555 no
C(26) C(25) H(18) 117.4 . 1_555 1_555 no
C(25) C(26) C(27) 120(3) . 1_555 1_555 yes
C(25) C(26) H(19) 119.9 . 1_555 1_555 no
C(27) C(26) H(19) 120.0 . 1_555 1_555 no
C(26) C(27) C(28) 121(1) . 1_555 1_555 yes
C(26) C(27) C(35) 139(2) . 1_555 1_555 yes
C(26) C(27) H(20) 119.5 . 1_555 1_555 no
C(28) C(27) C(35) 99(2) . 1_555 1_555 yes
C(28) C(27) H(20) 119.5 . 1_555 1_555 no
C(35) C(27) H(20) 19.8 . 1_555 1_555 no
C(27) C(28) C(29) 129(1) . 1_555 1_555 yes
C(27) C(28) C(33) 113(1) . 1_555 1_555 yes
C(29) C(28) C(33) 117(1) . 1_555 1_555 yes
C(28) C(29) C(30) 122(1) . 1_555 1_555 yes
C(28) C(29) H(21) 118.9 . 1_555 1_555 no
C(30) C(29) H(21) 118.6 . 1_555 1_555 no
C(29) C(30) C(31) 123(1) . 1_555 1_555 yes
C(29) C(30) H(22) 118.5 . 1_555 1_555 no
C(31) C(30) H(22) 118.2 . 1_555 1_555 no
C(18) C(31) C(30) 121.8(10) . 1_555 1_555 yes
C(18) C(31) C(32) 120.7(10) . 1_555 1_555 yes
C(30) C(31) C(32) 117(1) . 1_555 1_555 yes
C(21) C(32) C(31) 119.4(8) . 1_555 1_555 yes
C(21) C(32) C(33) 121.0(6) . 1_555 1_555 yes
C(31) C(32) C(33) 119.6(7) . 1_555 1_555 yes
C(24) C(33) C(28) 119.8(9) . 1_555 1_555 yes
C(24) C(33) C(32) 120.3(7) . 1_555 1_555 yes
C(28) C(33) C(32) 119.9(8) . 1_555 1_555 yes
C(18) C(34) H(23) 109.4 . 1_555 1_555 no
C(18) C(34) H(24) 109.7 . 1_555 1_555 no
C(18) C(34) H(25) 109.5 . 1_555 1_555 no
H(23) C(34) H(24) 109.4 . 1_555 1_555 no
H(23) C(34) H(25) 109.1 . 1_555 1_555 no
H(24) C(34) H(25) 109.7 . 1_555 1_555 no
C(27) C(35) H(26) 109.5 . 1_555 1_555 no
C(27) C(35) H(27) 109.4 . 1_555 1_555 no
C(27) C(35) H(28) 109.5 . 1_555 1_555 no
H(26) C(35) H(27) 109.5 . 1_555 1_555 no
H(26) C(35) H(28) 109.6 . 1_555 1_555 no
H(27) C(35) H(28) 109.5 . 1_555 1_555 no
C(37) C(36) C(38) 119.8(9) . 1_555 2_656 yes
C(37) C(36) H(29) 120.1 . 1_555 1_555 no
C(38) C(36) H(29) 120.1 . 2_656 2_656 no
C(36) C(37) C(38) 118.9(9) . 1_555 1_555 yes
C(36) C(37) H(30) 120.6 . 1_555 1_555 no
C(38) C(37) H(30) 120.5 . 1_555 1_555 no
C(36) C(38) C(37) 121(1) . 2_656 2_656 yes
C(36) C(38) H(31) 119.4 . 2_656 2_656 no
C(37) C(38) H(31) 119.4 . 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag(1) O(1) 2.45(1) . . yes
Ag(1) O(5) 2.519(5) . . yes
Ag(1) C(2) 2.421(9) . . yes
Ag(1) C(3) 2.523(7) . . yes
Ag(1) C(22) 2.471(7) . . yes
Ag(1) C(23) 2.487(7) . . yes
Ag(2) O(2) 2.424(9) . . yes
Ag(2) O(7) 2.532(8) . 1_554 yes
Ag(2) C(5) 2.448(8) . . yes
Ag(2) C(6) 2.468(9) . . yes
Ag(2) C(19) 2.460(9) . . yes
Ag(2) C(20) 2.568(8) . . yes
Cl(1) O(1) 1.39(1) . . yes
Cl(1) O(2) 1.377(9) . . yes
Cl(1) O(3) 1.27(1) . . yes
Cl(1) O(4) 1.26(3) . . yes
Cl(2) O(5) 1.417(7) . . yes
Cl(2) O(6) 1.42(1) . . yes
Cl(2) O(7) 1.385(6) . . yes
Cl(2) O(8) 1.392(9) . . yes
C(1) C(2) 1.40(1) . . yes
C(1) C(14) 1.392(8) . . yes
C(1) C(17) 1.50(1) . . yes
C(2) C(3) 1.40(1) . . yes
C(2) H(1) 0.950 . . no
C(3) C(4) 1.399(9) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.45(1) . . yes
C(4) C(15) 1.419(9) . . yes
C(5) C(6) 1.36(1) . . yes
C(5) H(3) 0.950 . . no
C(6) C(7) 1.42(1) . . yes
C(6) H(4) 0.950 . . no
C(7) C(8) 1.401(9) . . yes
C(7) C(16) 1.42(1) . . yes
C(8) C(9) 1.36(2) . . yes
C(8) H(5) 0.950 . . no
C(9) C(10) 1.34(2) . . yes
C(9) H(6) 0.950 . . no
C(10) C(11) 1.41(1) . . yes
C(10) H(7) 0.950 . . no
C(11) C(12) 1.42(1) . . yes
C(11) C(16) 1.406(10) . . yes
C(12) C(13) 1.31(1) . . yes
C(12) H(8) 0.950 . . no
C(13) C(14) 1.433(10) . . yes
C(13) H(9) 0.950 . . no
C(14) C(15) 1.43(1) . . yes
C(15) C(16) 1.426(7) . . yes
C(17) H(10) 0.950 . . no
C(17) H(11) 0.950 . . no
C(17) H(12) 0.950 . . no
C(18) C(19) 1.33(3) . . yes
C(18) C(31) 1.37(3) . . yes
C(18) C(34) 1.65(2) . . yes
C(18) H(13) 0.950 . . no
C(19) C(20) 1.39(2) . . yes
C(19) H(14) 0.950 . . no
C(20) C(21) 1.40(2) . . yes
C(20) H(15) 0.950 . . no
C(21) C(22) 1.42(1) . . yes
C(21) C(32) 1.403(9) . . yes
C(22) C(23) 1.35(2) . . yes
C(22) H(16) 0.950 . . no
C(23) C(24) 1.44(1) . . yes
C(23) H(17) 0.950 . . no
C(24) C(25) 1.36(2) . . yes
C(24) C(33) 1.40(1) . . yes
C(25) C(26) 1.21(4) . . yes
C(25) H(18) 0.950 . . no
C(26) C(27) 1.41(4) . . yes
C(26) H(19) 0.951 . . no
C(27) C(28) 1.49(3) . . yes
C(27) C(35) 1.71(3) . . yes
C(27) H(20) 0.950 . . no
C(28) C(29) 1.44(2) . . yes
C(28) C(33) 1.42(1) . . yes
C(29) C(30) 1.26(3) . . yes
C(29) H(21) 0.950 . . no
C(30) C(31) 1.43(2) . . yes
C(30) H(22) 0.950 . . no
C(31) C(32) 1.418(9) . . yes
C(32) C(33) 1.41(1) . . yes
C(34) H(23) 0.953 . . no
C(34) H(24) 0.947 . . no
C(34) H(25) 0.951 . . no
C(35) H(26) 0.949 . . no
C(35) H(27) 0.951 . . no
C(35) H(28) 0.950 . . no
C(36) C(37) 1.38(2) . . yes
C(36) C(38) 1.37(1) . 2_656 yes
C(36) H(29) 0.950 . . no
C(37) C(38) 1.36(2) . . yes
C(37) H(30) 0.950 . . no
C(38) H(31) 0.950 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ag(1) O(5) 2.519(5) . . ?
Ag(1) C(3) 2.523(7) . . ?
Ag(2) O(7) 2.532(8) . 1_554 ?
Ag(2) C(20) 2.568(8) . . ?
O(3) C(17) 3.42(1) . 2_666 ?
O(3) C(6) 3.45(2) . 2_665 ?
O(4) C(26) 3.51(4) . 1_655 ?
O(5) C(3) 3.410(7) . 2_666 ?
O(6) C(34) 3.40(3) . 1_556 ?
O(7) C(5) 3.569(8) . 2_666 ?
O(8) C(38) 3.33(2) . 2_656 ?
O(8) C(19) 3.38(3) . 1_556 ?
O(8) C(36) 3.45(2) . . ?
C(1) C(9) 3.48(1) . 2_565 ?
C(2) C(10) 3.52(1) . 2_565 ?
C(4) C(12) 3.570(10) . 2_565 ?
C(5) C(12) 3.57(1) . 2_565 ?
C(7) C(13) 3.488(10) . 2_565 ?
C(11) C(15) 3.467(8) . 2_565 ?
C(18) C(24) 3.49(1) . 2_555 ?
C(18) C(23) 3.59(1) . 2_555 ?
C(19) C(33) 3.54(1) . 2_555 ?
C(19) C(24) 3.56(1) . 2_555 ?
C(20) C(28) 3.42(1) . 2_555 ?
C(20) C(33) 3.557(8) . 2_555 ?
C(21) C(31) 3.598(9) . 2_555 ?
C(22) C(30) 3.44(1) . 2_555 ?
C(22) C(31) 3.593(8) . 2_555 ?
C(23) C(34) 3.50(2) . 2_555 ?
C(32) C(32) 3.51(1) . 2_555 ?
C(35) C(35) 3.25(6) . 2_455 ?
