#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010632.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_7010632
loop_
_publ_author_name
'Habata, Yoichi'
'Yamashita, Yoshitomo'
'Akabori, Sadatoshi'
_publ_section_title
;
 A [3.3]paracyclophane-like silver complex with 4'-pyridylmethyl-armed
 monoaza 15-crown-5 ether
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              966
_journal_paper_doi               10.1039/b101391m
_journal_year                    2001
_chemical_formula_sum            'C13 H22 Ag F3 N2 O5 S'
_chemical_formula_weight         483.25
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.50(1)
_cell_length_b                   10.901(10)
_cell_length_c                   17.79(1)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      12.1
_cell_volume                     1842(3)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.8918
_diffrn_measured_fraction_theta_max 0.8918
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2184
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.81
_refine_diff_density_min         -2.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1985
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05300(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                762
_reflns_number_total             1987
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b101391m.txt
_cod_data_source_block           haba077_MeOCC-4Py-Ag
_cod_original_cell_volume        1842(4)
_cod_original_sg_symbol_H-M      'P 21/n 21/m 21/a'
_cod_original_formula_sum        'C13 H22 Ag F3 N2 O5 S '
_cod_database_code               7010632
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-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 0.7287(1) 0.2500 0.10510(8) 0.0620(4) Uani 1.00 d S . .
S(1) S 0.3065(4) -0.2500 0.0821(3) 0.068(2) Uani 1.00 d S . .
F(1) F 0.036(1) -0.2500 0.0838(10) 0.211(9) Uani 1.00 d S . .
F(2) F 0.122(1) -0.154(1) 0.1720(6) 0.171(5) Uani 1.00 d . . .
O(1) O 0.6820(10) 0.0390(9) 0.1727(6) 0.106(4) Uani 1.00 d . . .
O(2) O 0.3017(9) -0.3598(7) 0.0385(5) 0.101(3) Uani 1.00 d . . .
O(3) O 0.404(1) -0.2500 0.1451(10) 0.138(7) Uani 1.00 d S . .
N(1) N 0.495(1) 0.2500 0.1358(9) 0.061(5) Uani 1.00 d S . .
N(2) N -0.041(1) 0.2500 0.0951(8) 0.064(4) Uani 1.00 d S . .
C(1) C 0.467(1) 0.143(2) 0.1850(10) 0.165(8) Uani 1.00 d . . .
C(2) C 0.534(3) 0.043(1) 0.183(2) 0.26(1) Uani 1.00 d . . .
C(3) C 0.721(2) -0.071(1) 0.141(1) 0.139(7) Uani 1.00 d . . .
C(4) C 0.408(2) 0.2500 0.0702(9) 0.052(5) Uani 1.00 d S . .
C(5) C 0.250(1) 0.2500 0.0756(7) 0.040(4) Uani 1.00 d S . .
C(6) C 0.1753(10) 0.356(1) 0.0777(6) 0.066(4) Uani 1.00 d . . .
C(7) C 0.0314(9) 0.353(1) 0.0880(8) 0.081(4) Uani 1.00 d . . .
C(8) C 0.143(3) -0.2500 0.125(2) 0.107(10) Uani 1.00 d S . .
H(1) H 0.4382 0.1522 0.2303 0.2316 Uiso 1.00 calc . . .
H(2) H 0.3927 0.0896 0.1558 0.2316 Uiso 1.00 calc . . .
H(3) H 0.4997 -0.0349 0.1765 0.2284 Uiso 1.00 calc . . .
H(4) H 0.5454 0.0278 0.2509 0.2284 Uiso 1.00 calc . . .
H(5) H 0.6625 -0.1048 0.1080 0.1667 Uiso 1.00 calc . . .
H(6) H 0.7120 -0.1383 0.1885 0.1667 Uiso 1.00 calc . . .
H(7) H 0.8167 -0.0794 0.1321 0.1667 Uiso 1.00 calc . . .
H(8) H 0.4378 0.3212 0.0405 0.0607 Uiso 1.00 calc . . .
H(9) H 0.4378 0.1788 0.0405 0.0607 Uiso 1.00 calc . . .
H(10) H 0.2260 0.4357 0.0733 0.0816 Uiso 1.00 calc . . .
H(11) H -0.0224 0.4301 0.0877 0.0953 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
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ag Ag -0.897 1.101
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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(1) 121.7(5) . 1_555 7_555 yes
O(1) Ag(1) N(1) 74.2(3) . 1_555 1_555 yes
O(1) Ag(1) N(2) 101.8(3) . 1_555 1_655 yes
O(1) Ag(1) N(1) 74.2(3) . 7_555 1_555 yes
O(1) Ag(1) N(2) 101.8(3) . 7_555 1_655 yes
N(1) Ag(1) N(2) 170.9(6) . 1_555 1_655 yes
F(1) S(1) F(2) 46.9(4) . 1_555 1_555 yes
F(1) S(1) F(2) 46.9(4) . 1_555 7_545 yes
F(1) S(1) O(2) 88.5(4) . 1_555 1_555 yes
F(1) S(1) O(2) 88.5(4) . 1_555 7_545 yes
F(1) S(1) O(3) 128.8(9) . 1_555 1_555 yes
F(1) S(1) C(8) 25.6(9) . 1_555 1_555 yes
F(2) S(1) F(2) 47.7(5) . 1_555 7_545 yes
F(2) S(1) O(2) 130.7(5) . 1_555 1_555 yes
F(2) S(1) O(2) 88.5(4) . 1_555 7_545 yes
F(2) S(1) O(3) 87.4(8) . 1_555 1_555 yes
F(2) S(1) C(8) 28.5(5) . 1_555 1_555 yes
F(2) S(1) O(2) 88.5(4) . 7_545 1_555 yes
F(2) S(1) O(2) 130.7(5) . 7_545 7_545 yes
F(2) S(1) O(3) 87.4(8) . 7_545 1_555 yes
F(2) S(1) C(8) 28.5(5) . 7_545 1_555 yes
O(2) S(1) O(2) 114.0(8) . 1_555 7_545 yes
O(2) S(1) O(3) 116.1(5) . 1_555 1_555 yes
O(2) S(1) C(8) 102.3(6) . 1_555 1_555 yes
O(2) S(1) O(3) 116.1(5) . 7_545 1_555 yes
O(2) S(1) C(8) 102.3(6) . 7_545 1_555 yes
O(3) S(1) C(8) 103(1) . 1_555 1_555 yes
S(1) F(1) F(2) 67.2(5) . 1_555 1_555 yes
S(1) F(1) F(2) 67.2(5) . 1_555 7_545 yes
S(1) F(1) C(8) 36(1) . 1_555 1_555 yes
F(2) F(1) F(2) 61.3(8) . 1_555 7_545 yes
F(2) F(1) C(8) 39.6(9) . 1_555 1_555 yes
F(2) F(1) C(8) 39.6(9) . 7_545 1_555 yes
S(1) F(2) F(1) 65.9(5) . 1_555 1_555 yes
S(1) F(2) F(2) 66.1(3) . 1_555 7_545 yes
S(1) F(2) C(8) 37(1) . 1_555 1_555 yes
S(1) F(2) H(4) 148.2 . 1_555 8_455 no
S(1) F(2) H(6) 112.8 . 1_555 8_455 no
F(1) F(2) F(2) 59.3(4) . 1_555 7_545 yes
F(1) F(2) C(8) 36(1) . 1_555 1_555 yes
F(1) F(2) H(4) 134.7 . 1_555 8_455 no
F(1) F(2) H(6) 151.8 . 1_555 8_455 no
F(2) F(2) C(8) 39(1) . 7_545 1_555 yes
F(2) F(2) H(4) 141.9 . 7_545 8_455 no
F(2) F(2) H(6) 93.7 . 7_545 8_455 no
C(8) F(2) H(4) 170.8 . 1_555 8_455 no
C(8) F(2) H(6) 125.5 . 1_555 8_455 no
H(4) F(2) H(6) 61.9 . 8_455 8_455 no
Ag(1) O(1) C(1) 76.7(5) . 1_555 1_555 yes
Ag(1) O(1) C(2) 101.7(10) . 1_555 1_555 yes
Ag(1) O(1) C(3) 121.9(10) . 1_555 1_555 yes
Ag(1) O(1) H(3) 122.5 . 1_555 1_555 no
Ag(1) O(1) H(4) 120.3 . 1_555 1_555 no
Ag(1) O(1) H(5) 116.6 . 1_555 1_555 no
Ag(1) O(1) H(6) 153.6 . 1_555 1_555 no
Ag(1) O(1) H(7) 107.3 . 1_555 1_555 no
C(1) O(1) C(2) 27.1(8) . 1_555 1_555 yes
C(1) O(1) C(3) 133(1) . 1_555 1_555 yes
C(1) O(1) H(3) 53.9 . 1_555 1_555 no
C(1) O(1) H(4) 50.9 . 1_555 1_555 no
C(1) O(1) H(5) 111.1 . 1_555 1_555 no
C(1) O(1) H(6) 125.7 . 1_555 1_555 no
C(1) O(1) H(7) 157.3 . 1_555 1_555 no
C(2) O(1) C(3) 110(1) . 1_555 1_555 yes
C(2) O(1) H(3) 27.1 . 1_555 1_555 no
C(2) O(1) H(4) 39.7 . 1_555 1_555 no
C(2) O(1) H(5) 90.5 . 1_555 1_555 no
C(2) O(1) H(6) 98.8 . 1_555 1_555 no
C(2) O(1) H(7) 135.8 . 1_555 1_555 no
C(3) O(1) H(3) 83.9 . 1_555 1_555 no
C(3) O(1) H(4) 115.2 . 1_555 1_555 no
C(3) O(1) H(5) 23.9 . 1_555 1_555 no
C(3) O(1) H(6) 33.4 . 1_555 1_555 no
C(3) O(1) H(7) 25.4 . 1_555 1_555 no
H(3) O(1) H(4) 48.0 . 1_555 1_555 no
H(3) O(1) H(5) 66.2 . 1_555 1_555 no
H(3) O(1) H(6) 73.3 . 1_555 1_555 no
H(3) O(1) H(7) 109.1 . 1_555 1_555 no
H(4) O(1) H(5) 108.3 . 1_555 1_555 no
H(4) O(1) H(6) 86.1 . 1_555 1_555 no
H(4) O(1) H(7) 132.2 . 1_555 1_555 no
H(5) O(1) H(6) 46.5 . 1_555 1_555 no
H(5) O(1) H(7) 46.8 . 1_555 1_555 no
H(6) O(1) H(7) 46.5 . 1_555 1_555 no
S(1) O(2) O(2) 33.0(4) . 1_555 7_545 yes
S(1) O(2) O(3) 32.3(3) . 1_555 1_555 yes
S(1) O(2) C(8) 43.4(5) . 1_555 1_555 yes
S(1) O(2) H(10) 130.0 . 1_555 1_545 no
O(2) O(2) O(3) 60.7(3) . 7_545 1_555 yes
O(2) O(2) C(8) 61.0(4) . 7_545 1_555 yes
O(2) O(2) H(10) 156.9 . 7_545 1_545 no
O(3) O(2) C(8) 61.3(7) . 1_555 1_555 yes
O(3) O(2) H(10) 111.7 . 1_555 1_545 no
C(8) O(2) H(10) 96.0 . 1_555 1_545 no
S(1) O(3) O(2) 31.6(3) . 1_555 1_555 yes
S(1) O(3) O(2) 31.6(3) . 1_555 7_545 yes
S(1) O(3) C(8) 42.5(7) . 1_555 1_555 yes
S(1) O(3) H(3) 113.1 . 1_555 1_555 no
S(1) O(3) H(3) 113.1 . 1_555 7_545 no
O(2) O(3) O(2) 58.7(5) . 1_555 7_545 yes
O(2) O(3) C(8) 59.9(6) . 1_555 1_555 yes
O(2) O(3) H(3) 139.0 . 1_555 1_555 no
O(2) O(3) H(3) 82.1 . 1_555 7_545 no
O(2) O(3) C(8) 59.9(6) . 7_545 1_555 yes
O(2) O(3) H(3) 82.1 . 7_545 1_555 no
O(2) O(3) H(3) 139.0 . 7_545 7_545 no
C(8) O(3) H(3) 112.4 . 1_555 1_555 no
C(8) O(3) H(3) 112.4 . 1_555 7_545 no
H(3) O(3) H(3) 131.0 . 1_555 7_545 no
Ag(1) N(1) C(1) 108.3(8) . 1_555 1_555 yes
Ag(1) N(1) C(1) 108.3(8) . 1_555 7_555 yes
Ag(1) N(1) C(2) 86.2(5) . 1_555 1_555 yes
Ag(1) N(1) C(2) 86.2(5) . 1_555 7_555 yes
Ag(1) N(1) C(4) 111.3(10) . 1_555 1_555 yes
Ag(1) N(1) C(5) 141.5(7) . 1_555 1_555 yes
Ag(1) N(1) H(1) 116.5 . 1_555 1_555 no
Ag(1) N(1) H(1) 116.5 . 1_555 7_555 no
Ag(1) N(1) H(2) 120.3 . 1_555 1_555 no
Ag(1) N(1) H(2) 120.3 . 1_555 7_555 no
Ag(1) N(1) H(8) 93.5 . 1_555 1_555 no
Ag(1) N(1) H(9) 93.5 . 1_555 1_555 no
C(1) N(1) C(1) 103(2) . 1_555 7_555 yes
C(1) N(1) C(2) 25.0(9) . 1_555 1_555 yes
C(1) N(1) C(2) 123(1) . 1_555 7_555 yes
C(1) N(1) C(4) 112.3(9) . 1_555 1_555 yes
C(1) N(1) C(5) 94.9(7) . 1_555 1_555 yes
C(1) N(1) H(1) 20.8 . 1_555 1_555 no
C(1) N(1) H(1) 83.1 . 1_555 7_555 no
C(1) N(1) H(2) 29.9 . 1_555 1_555 no
C(1) N(1) H(2) 119.4 . 1_555 7_555 no
C(1) N(1) H(8) 141.3 . 1_555 1_555 no
C(1) N(1) H(9) 98.7 . 1_555 1_555 no
C(1) N(1) C(2) 123(1) . 7_555 1_555 yes
C(1) N(1) C(2) 25.0(9) . 7_555 7_555 yes
C(1) N(1) C(4) 112.3(9) . 7_555 1_555 yes
C(1) N(1) C(5) 94.9(7) . 7_555 1_555 yes
C(1) N(1) H(1) 83.1 . 7_555 1_555 no
C(1) N(1) H(1) 20.8 . 7_555 7_555 no
C(1) N(1) H(2) 119.4 . 7_555 1_555 no
C(1) N(1) H(2) 29.9 . 7_555 7_555 no
C(1) N(1) H(8) 98.7 . 7_555 1_555 no
C(1) N(1) H(9) 141.3 . 7_555 1_555 no
C(2) N(1) C(2) 135(1) . 1_555 7_555 yes
C(2) N(1) C(4) 111.8(9) . 1_555 1_555 yes
C(2) N(1) C(5) 106.5(8) . 1_555 1_555 yes
C(2) N(1) H(1) 43.8 . 1_555 1_555 no
C(2) N(1) H(1) 103.7 . 1_555 7_555 no
C(2) N(1) H(2) 38.3 . 1_555 1_555 no
C(2) N(1) H(2) 144.0 . 1_555 7_555 no
C(2) N(1) H(8) 135.6 . 1_555 1_555 no
C(2) N(1) H(9) 88.6 . 1_555 1_555 no
C(2) N(1) C(4) 111.8(9) . 7_555 1_555 yes
C(2) N(1) C(5) 106.5(8) . 7_555 1_555 yes
C(2) N(1) H(1) 103.7 . 7_555 1_555 no
C(2) N(1) H(1) 43.8 . 7_555 7_555 no
C(2) N(1) H(2) 144.0 . 7_555 1_555 no
C(2) N(1) H(2) 38.3 . 7_555 7_555 no
C(2) N(1) H(8) 88.6 . 7_555 1_555 no
C(2) N(1) H(9) 135.6 . 7_555 1_555 no
C(4) N(1) C(5) 30.1(7) . 1_555 1_555 yes
C(4) N(1) H(1) 121.2 . 1_555 1_555 no
C(4) N(1) H(1) 121.2 . 1_555 7_555 no
C(4) N(1) H(2) 82.5 . 1_555 1_555 no
C(4) N(1) H(2) 82.5 . 1_555 7_555 no
C(4) N(1) H(8) 29.0 . 1_555 1_555 no
C(4) N(1) H(9) 29.0 . 1_555 1_555 no
C(5) N(1) H(1) 96.1 . 1_555 1_555 no
C(5) N(1) H(1) 96.1 . 1_555 7_555 no
C(5) N(1) H(2) 68.9 . 1_555 1_555 no
C(5) N(1) H(2) 68.9 . 1_555 7_555 no
C(5) N(1) H(8) 51.8 . 1_555 1_555 no
C(5) N(1) H(9) 51.8 . 1_555 1_555 no
H(1) N(1) H(1) 62.3 . 1_555 7_555 no
H(1) N(1) H(2) 44.6 . 1_555 1_555 no
H(1) N(1) H(2) 100.3 . 1_555 7_555 no
H(1) N(1) H(8) 147.9 . 1_555 1_555 no
H(1) N(1) H(9) 115.7 . 1_555 1_555 no
H(1) N(1) H(2) 100.3 . 7_555 1_555 no
H(1) N(1) H(2) 44.6 . 7_555 7_555 no
H(1) N(1) H(8) 115.7 . 7_555 1_555 no
H(1) N(1) H(9) 147.9 . 7_555 1_555 no
H(2) N(1) H(2) 118.9 . 1_555 7_555 no
H(2) N(1) H(8) 111.4 . 1_555 1_555 no
H(2) N(1) H(9) 71.1 . 1_555 1_555 no
H(2) N(1) H(8) 71.1 . 7_555 1_555 no
H(2) N(1) H(9) 111.4 . 7_555 1_555 no
H(8) N(1) H(9) 47.1 . 1_555 1_555 no
Ag(1) N(2) C(6) 150.6(3) . 1_455 1_555 yes
Ag(1) N(2) C(6) 150.6(3) . 1_455 7_555 yes
Ag(1) N(2) C(7) 121.7(6) . 1_455 1_555 yes
Ag(1) N(2) C(7) 121.7(6) . 1_455 7_555 yes
Ag(1) N(2) H(11) 95.4 . 1_455 1_555 no
Ag(1) N(2) H(11) 95.4 . 1_455 7_555 no
C(6) N(2) C(6) 58.3(6) . 1_555 7_555 yes
C(6) N(2) C(7) 29.0(5) . 1_555 1_555 yes
C(6) N(2) C(7) 87.3(7) . 1_555 7_555 yes
C(6) N(2) H(11) 55.3 . 1_555 1_555 no
C(6) N(2) H(11) 113.5 . 1_555 7_555 no
C(6) N(2) C(7) 87.3(7) . 7_555 1_555 yes
C(6) N(2) C(7) 29.0(5) . 7_555 7_555 yes
C(6) N(2) H(11) 113.5 . 7_555 1_555 no
C(6) N(2) H(11) 55.3 . 7_555 7_555 no
C(7) N(2) C(7) 116(1) . 1_555 7_555 yes
C(7) N(2) H(11) 26.3 . 1_555 1_555 no
C(7) N(2) H(11) 142.4 . 1_555 7_555 no
C(7) N(2) H(11) 142.4 . 7_555 1_555 no
C(7) N(2) H(11) 26.3 . 7_555 7_555 no
H(11) N(2) H(11) 167.3 . 1_555 7_555 no
O(1) C(1) N(1) 99.7(8) . 1_555 1_555 yes
O(1) C(1) C(1) 118.8(6) . 1_555 7_555 yes
O(1) C(1) C(2) 30.9(9) . 1_555 1_555 yes
O(1) C(1) C(4) 110.8(7) . 1_555 1_555 yes
O(1) C(1) H(1) 115.0 . 1_555 1_555 no
O(1) C(1) H(1) 125.5 . 1_555 7_555 no
O(1) C(1) H(2) 105.8 . 1_555 1_555 no
O(1) C(1) H(3) 51.7 . 1_555 1_555 no
O(1) C(1) H(4) 52.3 . 1_555 1_555 no
O(1) C(1) H(9) 94.1 . 1_555 1_555 no
N(1) C(1) C(1) 38(1) . 1_555 7_555 yes
N(1) C(1) C(2) 125(1) . 1_555 1_555 yes
N(1) C(1) C(4) 33.1(6) . 1_555 1_555 yes
N(1) C(1) H(1) 121.1 . 1_555 1_555 no
N(1) C(1) H(1) 58.8 . 1_555 7_555 no
N(1) C(1) H(2) 105.2 . 1_555 1_555 no
N(1) C(1) H(3) 134.5 . 1_555 1_555 no
N(1) C(1) H(4) 145.7 . 1_555 1_555 no
N(1) C(1) H(9) 47.2 . 1_555 1_555 no
C(1) C(1) C(2) 149(1) . 7_555 1_555 yes
C(1) C(1) C(4) 61.1(7) . 7_555 1_555 yes
C(1) C(1) H(1) 83.1 . 7_555 1_555 no
C(1) C(1) H(1) 20.8 . 7_555 7_555 no
C(1) C(1) H(2) 123.5 . 7_555 1_555 no
C(1) C(1) H(3) 169.8 . 7_555 1_555 no
C(1) C(1) H(4) 132.0 . 7_555 1_555 no
C(1) C(1) H(9) 81.3 . 7_555 1_555 no
C(2) C(1) C(4) 120(2) . 1_555 1_555 yes
C(2) C(1) H(1) 106.7 . 1_555 1_555 no
C(2) C(1) H(1) 150.7 . 1_555 7_555 no
C(2) C(1) H(2) 81.4 . 1_555 1_555 no
C(2) C(1) H(3) 21.3 . 1_555 1_555 no
C(2) C(1) H(4) 40.2 . 1_555 1_555 no
C(2) C(1) H(9) 99.2 . 1_555 1_555 no
C(4) C(1) H(1) 131.5 . 1_555 1_555 no
C(4) C(1) H(1) 78.8 . 1_555 7_555 no
C(4) C(1) H(2) 72.2 . 1_555 1_555 no
C(4) C(1) H(3) 116.6 . 1_555 1_555 no
C(4) C(1) H(4) 160.8 . 1_555 1_555 no
C(4) C(1) H(9) 22.0 . 1_555 1_555 no
H(1) C(1) H(1) 62.3 . 1_555 7_555 no
H(1) C(1) H(2) 108.7 . 1_555 1_555 no
H(1) C(1) H(3) 104.0 . 1_555 1_555 no
H(1) C(1) H(4) 67.6 . 1_555 1_555 no
H(1) C(1) H(9) 150.8 . 1_555 1_555 no
H(1) C(1) H(2) 127.3 . 7_555 1_555 no
H(1) C(1) H(3) 164.6 . 7_555 1_555 no
H(1) C(1) H(4) 117.4 . 7_555 1_555 no
H(1) C(1) H(9) 100.2 . 7_555 1_555 no
H(2) C(1) H(3) 61.7 . 1_555 1_555 no
H(2) C(1) H(4) 102.0 . 1_555 1_555 no
H(2) C(1) H(9) 61.7 . 1_555 1_555 no
H(3) C(1) H(4) 47.6 . 1_555 1_555 no
H(3) C(1) H(9) 95.1 . 1_555 1_555 no
H(4) C(1) H(9) 139.3 . 1_555 1_555 no
O(1) C(2) N(1) 97.6(9) . 1_555 1_555 yes
O(1) C(2) C(1) 121(1) . 1_555 1_555 yes
O(1) C(2) C(3) 34.2(7) . 1_555 1_555 yes
O(1) C(2) H(1) 127.6 . 1_555 1_555 no
O(1) C(2) H(2) 147.5 . 1_555 1_555 no
O(1) C(2) H(3) 107.8 . 1_555 1_555 no
O(1) C(2) H(4) 92.2 . 1_555 1_555 no
O(1) C(2) H(5) 53.7 . 1_555 1_555 no
O(1) C(2) H(6) 48.6 . 1_555 1_555 no
N(1) C(2) C(1) 29.9(10) . 1_555 1_555 yes
N(1) C(2) C(3) 120.4(9) . 1_555 1_555 yes
N(1) C(2) H(1) 56.3 . 1_555 1_555 no
N(1) C(2) H(2) 56.1 . 1_555 1_555 no
N(1) C(2) H(3) 139.2 . 1_555 1_555 no
N(1) C(2) H(4) 118.7 . 1_555 1_555 no
N(1) C(2) H(5) 120.0 . 1_555 1_555 no
N(1) C(2) H(6) 144.5 . 1_555 1_555 no
C(1) C(2) C(3) 149(1) . 1_555 1_555 yes
C(1) C(2) H(1) 28.5 . 1_555 1_555 no
C(1) C(2) H(2) 43.2 . 1_555 1_555 no
C(1) C(2) H(3) 128.6 . 1_555 1_555 no
C(1) C(2) H(4) 97.9 . 1_555 1_555 no
C(1) C(2) H(5) 147.2 . 1_555 1_555 no
C(1) C(2) H(6) 169.2 . 1_555 1_555 no
C(3) C(2) H(1) 160.9 . 1_555 1_555 no
C(3) C(2) H(2) 139.7 . 1_555 1_555 no
C(3) C(2) H(3) 74.4 . 1_555 1_555 no
C(3) C(2) H(4) 100.4 . 1_555 1_555 no
C(3) C(2) H(5) 21.5 . 1_555 1_555 no
C(3) C(2) H(6) 25.5 . 1_555 1_555 no
H(1) C(2) H(2) 57.0 . 1_555 1_555 no
H(1) C(2) H(3) 121.4 . 1_555 1_555 no
H(1) C(2) H(4) 70.2 . 1_555 1_555 no
H(1) C(2) H(5) 175.6 . 1_555 1_555 no
H(1) C(2) H(6) 148.7 . 1_555 1_555 no
H(2) C(2) H(3) 87.4 . 1_555 1_555 no
H(2) C(2) H(4) 116.3 . 1_555 1_555 no
H(2) C(2) H(5) 119.4 . 1_555 1_555 no
H(2) C(2) H(6) 147.4 . 1_555 1_555 no
H(3) C(2) H(4) 92.2 . 1_555 1_555 no
H(3) C(2) H(5) 59.4 . 1_555 1_555 no
H(3) C(2) H(6) 62.1 . 1_555 1_555 no
H(4) C(2) H(5) 114.2 . 1_555 1_555 no
H(4) C(2) H(6) 78.7 . 1_555 1_555 no
H(5) C(2) H(6) 35.7 . 1_555 1_555 no
O(1) C(3) C(2) 35.4(8) . 1_555 1_555 yes
O(1) C(3) H(3) 58.3 . 1_555 1_555 no
O(1) C(3) H(5) 117.4 . 1_555 1_555 no
O(1) C(3) H(6) 104.0 . 1_555 1_555 no
O(1) C(3) H(7) 115.0 . 1_555 1_555 no
C(2) C(3) H(3) 23.3 . 1_555 1_555 no
C(2) C(3) H(5) 87.3 . 1_555 1_555 no
C(2) C(3) H(6) 92.7 . 1_555 1_555 no
C(2) C(3) H(7) 150.4 . 1_555 1_555 no
H(3) C(3) H(5) 70.6 . 1_555 1_555 no
H(3) C(3) H(6) 80.2 . 1_555 1_555 no
H(3) C(3) H(7) 172.0 . 1_555 1_555 no
H(5) C(3) H(6) 100.2 . 1_555 1_555 no
H(5) C(3) H(7) 117.3 . 1_555 1_555 no
H(6) C(3) H(7) 98.2 . 1_555 1_555 no
N(1) C(4) C(1) 34.6(6) . 1_555 1_555 yes
N(1) C(4) C(1) 34.6(6) . 1_555 7_555 yes
N(1) C(4) C(5) 121(1) . 1_555 1_555 yes
N(1) C(4) C(6) 117.8(9) . 1_555 1_555 yes
N(1) C(4) C(6) 117.8(9) . 1_555 7_555 yes
N(1) C(4) H(2) 60.0 . 1_555 1_555 no
N(1) C(4) H(2) 60.0 . 1_555 7_555 no
N(1) C(4) H(8) 106.0 . 1_555 1_555 no
N(1) C(4) H(9) 106.0 . 1_555 1_555 no
N(1) C(4) H(10) 110.9 . 1_555 1_555 no
N(1) C(4) H(10) 110.9 . 1_555 7_555 no
C(1) C(4) C(1) 57(1) . 1_555 7_555 yes
C(1) C(4) C(5) 100.2(8) . 1_555 1_555 yes
C(1) C(4) C(6) 112.5(7) . 1_555 1_555 yes
C(1) C(4) C(6) 86.3(6) . 1_555 7_555 yes
C(1) C(4) H(2) 25.5 . 1_555 1_555 no
C(1) C(4) H(2) 79.9 . 1_555 7_555 no
C(1) C(4) H(8) 140.5 . 1_555 1_555 no
C(1) C(4) H(9) 90.4 . 1_555 1_555 no
C(1) C(4) H(10) 120.0 . 1_555 1_555 no
C(1) C(4) H(10) 76.4 . 1_555 7_555 no
C(1) C(4) C(5) 100.2(8) . 7_555 1_555 yes
C(1) C(4) C(6) 86.3(6) . 7_555 1_555 yes
C(1) C(4) C(6) 112.5(7) . 7_555 7_555 yes
C(1) C(4) H(2) 79.9 . 7_555 1_555 no
C(1) C(4) H(2) 25.5 . 7_555 7_555 no
C(1) C(4) H(8) 90.4 . 7_555 1_555 no
C(1) C(4) H(9) 140.5 . 7_555 1_555 no
C(1) C(4) H(10) 76.4 . 7_555 1_555 no
C(1) C(4) H(10) 120.0 . 7_555 7_555 no
C(5) C(4) C(6) 27.6(3) . 1_555 1_555 yes
C(5) C(4) C(6) 27.6(3) . 1_555 7_555 yes
C(5) C(4) H(2) 84.0 . 1_555 1_555 no
C(5) C(4) H(2) 84.0 . 1_555 7_555 no
C(5) C(4) H(8) 108.7 . 1_555 1_555 no
C(5) C(4) H(9) 108.7 . 1_555 1_555 no
C(5) C(4) H(10) 49.5 . 1_555 1_555 no
C(5) C(4) H(10) 49.5 . 1_555 7_555 no
C(6) C(4) C(6) 55.2(6) . 1_555 7_555 yes
C(6) C(4) H(2) 105.0 . 1_555 1_555 no
C(6) C(4) H(2) 63.9 . 1_555 7_555 no
C(6) C(4) H(8) 85.2 . 1_555 1_555 no
C(6) C(4) H(9) 130.5 . 1_555 1_555 no
C(6) C(4) H(10) 21.9 . 1_555 1_555 no
C(6) C(4) H(10) 77.1 . 1_555 7_555 no
C(6) C(4) H(2) 63.9 . 7_555 1_555 no
C(6) C(4) H(2) 105.0 . 7_555 7_555 no
C(6) C(4) H(8) 130.5 . 7_555 1_555 no
C(6) C(4) H(9) 85.2 . 7_555 1_555 no
C(6) C(4) H(10) 77.1 . 7_555 1_555 no
C(6) C(4) H(10) 21.9 . 7_555 7_555 no
H(2) C(4) H(2) 97.6 . 1_555 7_555 no
H(2) C(4) H(8) 165.3 . 1_555 1_555 no
H(2) C(4) H(9) 77.0 . 1_555 1_555 no
H(2) C(4) H(10) 121.2 . 1_555 1_555 no
H(2) C(4) H(10) 51.2 . 1_555 7_555 no
H(2) C(4) H(8) 77.0 . 7_555 1_555 no
H(2) C(4) H(9) 165.3 . 7_555 1_555 no
H(2) C(4) H(10) 51.2 . 7_555 1_555 no
H(2) C(4) H(10) 121.2 . 7_555 7_555 no
H(8) C(4) H(9) 104.7 . 1_555 1_555 no
H(8) C(4) H(10) 66.2 . 1_555 1_555 no
H(8) C(4) H(10) 143.1 . 1_555 7_555 no
H(9) C(4) H(10) 143.1 . 1_555 1_555 no
H(9) C(4) H(10) 66.2 . 1_555 7_555 no
H(10) C(4) H(10) 98.9 . 1_555 7_555 no
N(1) C(5) C(4) 28.4(7) . 1_555 1_555 yes
N(1) C(5) C(6) 117.5(7) . 1_555 1_555 yes
N(1) C(5) C(6) 117.5(7) . 1_555 7_555 yes
N(1) C(5) C(7) 139.2(6) . 1_555 1_555 yes
N(1) C(5) C(7) 139.2(6) . 1_555 7_555 yes
N(1) C(5) H(2) 46.0 . 1_555 1_555 no
N(1) C(5) H(2) 46.0 . 1_555 7_555 no
N(1) C(5) H(8) 48.3 . 1_555 1_555 no
N(1) C(5) H(9) 48.3 . 1_555 1_555 no
N(1) C(5) H(10) 96.3 . 1_555 1_555 no
N(1) C(5) H(10) 96.3 . 1_555 7_555 no
C(4) C(5) C(6) 121.5(6) . 1_555 1_555 yes
C(4) C(5) C(6) 121.5(6) . 1_555 7_555 yes
C(4) C(5) C(7) 151.6(3) . 1_555 1_555 yes
C(4) C(5) C(7) 151.6(3) . 1_555 7_555 yes
C(4) C(5) H(2) 61.3 . 1_555 1_555 no
C(4) C(5) H(2) 61.3 . 1_555 7_555 no
C(4) C(5) H(8) 27.0 . 1_555 1_555 no
C(4) C(5) H(9) 27.0 . 1_555 1_555 no
C(4) C(5) H(10) 96.3 . 1_555 1_555 no
C(4) C(5) H(10) 96.3 . 1_555 7_555 no
C(6) C(5) C(6) 117(1) . 1_555 7_555 yes
C(6) C(5) C(7) 30.3(5) . 1_555 1_555 yes
C(6) C(5) C(7) 86.8(7) . 1_555 7_555 yes
C(6) C(5) H(2) 145.1 . 1_555 1_555 no
C(6) C(5) H(2) 71.8 . 1_555 7_555 no
C(6) C(5) H(8) 98.0 . 1_555 1_555 no
C(6) C(5) H(9) 141.9 . 1_555 1_555 no
C(6) C(5) H(10) 25.2 . 1_555 1_555 no
C(6) C(5) H(10) 142.2 . 1_555 7_555 no
C(6) C(5) C(7) 86.8(7) . 7_555 1_555 yes
C(6) C(5) C(7) 30.3(5) . 7_555 7_555 yes
C(6) C(5) H(2) 71.8 . 7_555 1_555 no
C(6) C(5) H(2) 145.1 . 7_555 7_555 no
C(6) C(5) H(8) 141.9 . 7_555 1_555 no
C(6) C(5) H(9) 98.0 . 7_555 1_555 no
C(6) C(5) H(10) 142.2 . 7_555 1_555 no
C(6) C(5) H(10) 25.2 . 7_555 7_555 no
C(7) C(5) C(7) 56.6(6) . 1_555 7_555 yes
C(7) C(5) H(2) 135.7 . 1_555 1_555 no
C(7) C(5) H(2) 94.9 . 1_555 7_555 no
C(7) C(5) H(8) 127.8 . 1_555 1_555 no
C(7) C(5) H(9) 166.7 . 1_555 1_555 no
C(7) C(5) H(10) 55.5 . 1_555 1_555 no
C(7) C(5) H(10) 112.0 . 1_555 7_555 no
C(7) C(5) H(2) 94.9 . 7_555 1_555 no
C(7) C(5) H(2) 135.7 . 7_555 7_555 no
C(7) C(5) H(8) 166.7 . 7_555 1_555 no
C(7) C(5) H(9) 127.8 . 7_555 1_555 no
C(7) C(5) H(10) 112.0 . 7_555 1_555 no
C(7) C(5) H(10) 55.5 . 7_555 7_555 no
H(2) C(5) H(2) 83.2 . 1_555 7_555 no
H(2) C(5) H(8) 88.1 . 1_555 1_555 no
H(2) C(5) H(9) 57.6 . 1_555 1_555 no
H(2) C(5) H(10) 136.7 . 1_555 1_555 no
H(2) C(5) H(10) 53.7 . 1_555 7_555 no
H(2) C(5) H(8) 57.6 . 7_555 1_555 no
H(2) C(5) H(9) 88.1 . 7_555 1_555 no
H(2) C(5) H(10) 53.7 . 7_555 1_555 no
H(2) C(5) H(10) 136.7 . 7_555 7_555 no
H(8) C(5) H(9) 44.6 . 1_555 1_555 no
H(8) C(5) H(10) 73.4 . 1_555 1_555 no
H(8) C(5) H(10) 117.9 . 1_555 7_555 no
H(9) C(5) H(10) 117.9 . 1_555 1_555 no
H(9) C(5) H(10) 73.4 . 1_555 7_555 no
H(10) C(5) H(10) 167.0 . 1_555 7_555 no
N(2) C(6) C(4) 123.0(5) . 1_555 1_555 yes
N(2) C(6) C(5) 92.2(7) . 1_555 1_555 yes
N(2) C(6) C(6) 60.8(3) . 1_555 7_555 yes
N(2) C(6) C(7) 27.7(6) . 1_555 1_555 yes
N(2) C(6) C(7) 29.7(3) . 1_555 7_555 yes
N(2) C(6) H(2) 137.6 . 1_555 7_555 no
N(2) C(6) H(8) 141.9 . 1_555 1_555 no
N(2) C(6) H(10) 148.5 . 1_555 1_555 no
N(2) C(6) H(11) 52.3 . 1_555 1_555 no
C(4) C(6) C(5) 30.9(4) . 1_555 1_555 yes
C(4) C(6) C(6) 62.4(3) . 1_555 7_555 yes
C(4) C(6) C(7) 150.6(8) . 1_555 1_555 yes
C(4) C(6) C(7) 93.5(5) . 1_555 7_555 yes
C(4) C(6) H(2) 54.7 . 1_555 7_555 no
C(4) C(6) H(8) 22.0 . 1_555 1_555 no
C(4) C(6) H(10) 88.3 . 1_555 1_555 no
C(4) C(6) H(11) 175.2 . 1_555 1_555 no
C(5) C(6) C(6) 31.5(6) . 1_555 7_555 yes
C(5) C(6) C(7) 119.9(10) . 1_555 1_555 yes
C(5) C(6) C(7) 62.6(6) . 1_555 7_555 yes
C(5) C(6) H(2) 77.9 . 1_555 7_555 no
C(5) C(6) H(8) 50.9 . 1_555 1_555 no
C(5) C(6) H(10) 119.2 . 1_555 1_555 no
C(5) C(6) H(11) 144.5 . 1_555 1_555 no
C(6) C(6) C(7) 88.5(7) . 7_555 1_555 yes
C(6) C(6) C(7) 31.2(3) . 7_555 7_555 yes
C(6) C(6) H(2) 103.3 . 7_555 7_555 no
C(6) C(6) H(8) 81.6 . 7_555 1_555 no
C(6) C(6) H(10) 150.6 . 7_555 1_555 no
C(6) C(6) H(11) 113.1 . 7_555 1_555 no
C(7) C(6) C(7) 57.4(7) . 1_555 7_555 yes
C(7) C(6) H(2) 137.2 . 1_555 7_555 no
C(7) C(6) H(8) 167.8 . 1_555 1_555 no
C(7) C(6) H(10) 120.8 . 1_555 1_555 no
C(7) C(6) H(11) 24.7 . 1_555 1_555 no
C(7) C(6) H(2) 125.0 . 7_555 7_555 no
C(7) C(6) H(8) 112.5 . 7_555 1_555 no
C(7) C(6) H(10) 178.1 . 7_555 1_555 no
C(7) C(6) H(11) 82.0 . 7_555 1_555 no
H(2) C(6) H(8) 53.1 . 7_555 1_555 no
H(2) C(6) H(10) 56.7 . 7_555 1_555 no
H(2) C(6) H(11) 127.0 . 7_555 1_555 no
H(8) C(6) H(10) 69.2 . 1_555 1_555 no
H(8) C(6) H(11) 162.8 . 1_555 1_555 no
H(10) C(6) H(11) 96.2 . 1_555 1_555 no
N(2) C(7) C(5) 93.5(7) . 1_555 1_555 yes
N(2) C(7) C(6) 123(1) . 1_555 1_555 yes
N(2) C(7) C(6) 63.0(6) . 1_555 7_555 yes
N(2) C(7) C(7) 31.8(6) . 1_555 7_555 yes
N(2) C(7) H(10) 147.6 . 1_555 1_555 no
N(2) C(7) H(11) 117.2 . 1_555 1_555 no
C(5) C(7) C(6) 29.8(5) . 1_555 1_555 yes
C(5) C(7) C(6) 30.6(3) . 1_555 7_555 yes
C(5) C(7) C(7) 61.7(3) . 1_555 7_555 yes
C(5) C(7) H(10) 54.1 . 1_555 1_555 no
C(5) C(7) H(11) 149.3 . 1_555 1_555 no
C(6) C(7) C(6) 60.3(7) . 1_555 7_555 yes
C(6) C(7) C(7) 91.5(7) . 1_555 7_555 yes
C(6) C(7) H(10) 24.3 . 1_555 1_555 no
C(6) C(7) H(11) 119.5 . 1_555 1_555 no
C(6) C(7) C(7) 31.2(3) . 7_555 7_555 yes
C(6) C(7) H(10) 84.6 . 7_555 1_555 no
C(6) C(7) H(11) 175.7 . 7_555 1_555 no
C(7) C(7) H(10) 115.8 . 7_555 1_555 no
C(7) C(7) H(11) 148.7 . 7_555 1_555 no
H(10) C(7) H(11) 95.3 . 1_555 1_555 no
S(1) C(8) F(1) 117(2) . 1_555 1_555 yes
S(1) C(8) F(2) 113(1) . 1_555 1_555 yes
S(1) C(8) F(2) 113(1) . 1_555 7_545 yes
S(1) C(8) O(2) 34.4(4) . 1_555 1_555 yes
S(1) C(8) O(2) 34.4(4) . 1_555 7_545 yes
S(1) C(8) O(3) 34.3(6) . 1_555 1_555 yes
F(1) C(8) F(2) 104(1) . 1_555 1_555 yes
F(1) C(8) F(2) 104(1) . 1_555 7_545 yes
F(1) C(8) O(2) 97(1) . 1_555 1_555 yes
F(1) C(8) O(2) 97(1) . 1_555 7_545 yes
F(1) C(8) O(3) 151(2) . 1_555 1_555 yes
F(2) C(8) F(2) 101(2) . 1_555 7_545 yes
F(2) C(8) O(2) 148(1) . 1_555 1_555 yes
F(2) C(8) O(2) 95.5(9) . 1_555 7_545 yes
F(2) C(8) O(3) 93(1) . 1_555 1_555 yes
F(2) C(8) O(2) 95.5(9) . 7_545 1_555 yes
F(2) C(8) O(2) 148(1) . 7_545 7_545 yes
F(2) C(8) O(3) 93(1) . 7_545 1_555 yes
O(2) C(8) O(2) 57.9(7) . 1_555 7_545 yes
O(2) C(8) O(3) 58.8(7) . 1_555 1_555 yes
O(2) C(8) O(3) 58.8(7) . 7_545 1_555 yes
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) 2.633(9) . . yes
Ag(1) O(1) 2.633(9) . 7_555 yes
Ag(1) N(1) 2.29(1) . . yes
Ag(1) N(2) 2.20(1) . 1_655 yes
S(1) F(1) 2.57(1) . . yes
S(1) F(2) 2.595(10) . . yes
S(1) F(2) 2.595(10) . 7_545 yes
S(1) O(2) 1.427(8) . . yes
S(1) O(2) 1.427(8) . 7_545 yes
S(1) O(3) 1.45(1) . . yes
S(1) C(8) 1.74(3) . . yes
F(1) F(2) 2.06(2) . . yes
F(1) F(2) 2.06(2) . 7_545 yes
F(1) C(8) 1.25(3) . . yes
F(2) F(2) 2.10(2) . 7_545 yes
F(2) C(8) 1.35(2) . . yes
F(2) H(4) 2.514 . 8_455 no
F(2) H(6) 2.630 . 8_455 no
O(1) C(1) 2.35(2) . . yes
O(1) C(2) 1.42(2) . . yes
O(1) C(3) 1.38(2) . . yes
O(1) H(3) 1.911 . . no
O(1) H(4) 1.907 . . no
O(1) H(5) 1.954 . . no
O(1) H(6) 1.974 . . no
O(1) H(7) 1.956 . . no
O(2) O(2) 2.39(1) . 7_545 yes
O(2) O(3) 2.44(2) . . yes
O(2) C(8) 2.47(2) . . yes
O(2) H(10) 2.423 . 1_545 no
O(3) C(8) 2.51(3) . . yes
O(3) H(3) 2.577 . . no
O(3) H(3) 2.577 . 7_545 no
N(1) C(1) 1.49(2) . . yes
N(1) C(1) 1.49(2) . 7_555 yes
N(1) C(2) 2.44(2) . . yes
N(1) C(2) 2.44(2) . 7_555 yes
N(1) C(4) 1.43(2) . . yes
N(1) C(5) 2.56(2) . . yes
N(1) H(1) 2.061 . . no
N(1) H(1) 2.061 . 7_555 no
N(1) H(2) 2.030 . . no
N(1) H(2) 2.030 . 7_555 no
N(1) H(8) 1.940 . . no
N(1) H(9) 1.940 . . no
N(2) C(6) 2.38(1) . . yes
N(2) C(6) 2.38(1) . 7_555 yes
N(2) C(7) 1.32(1) . . yes
N(2) C(7) 1.32(1) . 7_555 yes
N(2) H(11) 1.975 . . no
N(2) H(11) 1.975 . 7_555 no
C(1) C(1) 2.34(5) . 7_555 yes
C(1) C(2) 1.26(2) . . yes
C(1) C(4) 2.42(2) . . yes
C(1) H(1) 0.855 . . no
C(1) H(1) 2.392 . 7_555 no
C(1) H(2) 1.049 . . no
C(1) H(3) 1.967 . . no
C(1) H(4) 1.871 . . no
C(1) H(9) 2.615 . . no
C(2) C(3) 2.30(2) . . yes
C(2) H(1) 1.715 . . no
C(2) H(2) 1.515 . . no
C(2) H(3) 0.915 . . no
C(2) H(4) 1.219 . . no
C(2) H(5) 2.425 . . no
C(2) H(6) 2.603 . . no
C(3) H(3) 2.232 . . no
C(3) H(5) 0.892 . . no
C(3) H(6) 1.122 . . no
C(3) H(7) 0.924 . . no
C(4) C(5) 1.51(2) . . yes
C(4) C(6) 2.50(2) . . yes
C(4) C(6) 2.50(2) . 7_555 yes
C(4) H(2) 2.323 . . no
C(4) H(2) 2.323 . 7_555 no
C(4) H(8) 0.980 . . no
C(4) H(9) 0.980 . . no
C(4) H(10) 2.664 . . no
C(4) H(10) 2.664 . 7_555 no
C(5) C(6) 1.36(1) . . yes
C(5) C(6) 1.36(1) . 7_555 yes
C(5) C(7) 2.37(1) . . yes
C(5) C(7) 2.37(1) . 7_555 yes
C(5) H(2) 2.633 . . no
C(5) H(2) 2.633 . 7_555 no
C(5) H(8) 2.043 . . no
C(5) H(9) 2.043 . . no
C(5) H(10) 2.037 . . no
C(5) H(10) 2.037 . 7_555 no
C(6) C(6) 2.32(2) . 7_555 yes
C(6) C(7) 1.38(1) . . yes
C(6) C(7) 2.67(2) . 7_555 yes
C(6) H(2) 2.558 . 7_555 no
C(6) H(8) 2.607 . . no
C(6) H(10) 0.993 . . no
C(6) H(11) 2.051 . . no
C(7) C(7) 2.25(2) . 7_555 yes
C(7) H(10) 2.073 . . no
C(7) H(11) 0.984 . . 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(1) 2.633(9) . . ?
Ag(1) O(1) 2.633(9) . 7_555 ?
S(1) F(1) 2.57(1) . . ?
S(1) F(2) 2.595(10) . . ?
S(1) F(2) 2.595(10) . 7_545 ?
O(3) C(8) 2.51(3) . . ?
N(1) C(5) 2.56(2) . . ?
C(4) C(6) 2.50(2) . . ?
C(4) C(6) 2.50(2) . 7_555 ?
C(6) C(7) 2.67(2) . 7_555 ?
Ag(1) O(2) 2.836(9) . 3_655 ?
Ag(1) O(2) 2.836(9) . 5_655 ?
Ag(1) C(7) 3.10(1) . 7_655 ?
Ag(1) S(1) 3.348(5) . 3_655 ?
F(1) N(2) 3.18(2) . 3_545 ?
F(1) C(7) 3.32(2) . 3_545 ?
F(1) C(7) 3.32(2) . 5_555 ?
F(2) C(2) 3.45(3) . 8_455 ?
F(2) O(1) 3.52(1) . 8_455 ?
F(2) C(3) 3.57(2) . 8_455 ?
O(2) C(6) 3.39(1) . 1_545 ?
O(2) C(4) 3.57(2) . 3_645 ?
O(3) C(2) 3.49(2) . . ?
O(3) C(2) 3.49(2) . 7_545 ?
O(3) C(3) 3.59(2) . . ?
O(3) C(3) 3.59(2) . 7_545 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag(1) O(1) C(1) N(1) 8(1) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(1) C(1) -26.6(3) 1_555 1_555 1_555 7_555 yes
Ag(1) O(1) C(1) C(2) 156(3) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(1) C(4) 40.9(8) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(2) N(1) -4(1) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(2) C(1) -23(3) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(2) C(3) 130(1) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(3) C(2) -119(1) 1_555 1_555 1_555 1_555 yes
Ag(1) O(1) C(2) C(1) 23(3) 1_555 7_555 7_555 7_555 yes
Ag(1) N(1) C(1) O(1) -10(1) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(1) C(1) 114(1) 1_555 1_555 1_555 7_555 yes
Ag(1) N(1) C(1) C(2) -29(3) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(1) C(4) -123(1) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(1) C(2) 29(3) 1_555 1_555 7_555 7_555 yes
Ag(1) N(1) C(2) O(1) 5(1) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(2) C(1) 152(3) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(2) C(3) -22(1) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(2) O(1) -5(1) 1_555 1_555 7_555 7_555 yes
Ag(1) N(1) C(2) C(1) -152(3) 1_555 1_555 7_555 7_555 yes
Ag(1) N(1) C(4) C(1) 121(1) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(4) C(1) -121(1) 1_555 1_555 1_555 7_555 yes
Ag(1) N(1) C(4) C(5) 180.0 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(4) C(6) -148.4(5) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(4) C(6) 148.4(5) 1_555 1_555 1_555 7_555 yes
Ag(1) N(1) C(5) C(4) 0.0 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(5) C(6) -105.9(9) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(5) C(6) 105.9(9) 1_555 1_555 1_555 7_555 yes
Ag(1) N(1) C(5) C(7) -133.6(8) 1_555 1_555 1_555 1_555 yes
Ag(1) N(1) C(5) C(7) 133.6(8) 1_555 1_555 1_555 7_555 yes
S(1) F(1) F(2) F(2) -75.5(3) 1_555 1_555 1_555 7_545 yes
S(1) F(1) F(2) C(8) -31(1) 1_555 1_555 1_555 1_555 yes
S(1) F(1) F(2) C(8) 31(1) 1_555 1_555 7_545 1_555 yes
S(1) F(1) C(8) F(2) 126(1) 1_555 1_555 1_555 1_555 yes
S(1) F(1) C(8) F(2) -126(1) 1_555 1_555 1_555 7_545 yes
S(1) F(1) C(8) O(2) -29.2(4) 1_555 1_555 1_555 1_555 yes
S(1) F(1) C(8) O(2) 29.2(4) 1_555 1_555 1_555 7_545 yes
S(1) F(1) C(8) O(3) 0.0 1_555 1_555 1_555 1_555 yes
S(1) F(2) F(1) F(2) 75.5(3) 1_555 1_555 1_555 7_545 yes
S(1) F(2) F(1) C(8) 31(1) 1_555 1_555 1_555 1_555 yes
S(1) F(2) F(2) C(8) -34(1) 1_555 1_555 7_545 1_555 yes
S(1) F(2) C(8) F(1) -129(2) 1_555 1_555 1_555 1_555 yes
S(1) F(2) C(8) F(2) 122(2) 1_555 1_555 1_555 7_545 yes
S(1) F(2) C(8) O(2) 1(1) 1_555 1_555 1_555 1_555 yes
S(1) F(2) C(8) O(2) -30.3(8) 1_555 1_555 1_555 7_545 yes
S(1) F(2) C(8) O(3) 28.6(10) 1_555 1_555 1_555 1_555 yes
S(1) F(2) C(8) F(1) 129(2) 1_555 7_545 1_555 1_555 yes
S(1) F(2) C(8) F(2) -122(2) 1_555 7_545 1_555 1_555 yes
S(1) F(2) C(8) O(2) 30.3(8) 1_555 7_545 1_555 1_555 yes
S(1) F(2) C(8) O(2) -1(1) 1_555 7_545 1_555 7_545 yes
S(1) F(2) C(8) O(3) -28.6(10) 1_555 7_545 1_555 1_555 yes
S(1) O(2) O(3) O(2) -24.2(6) 1_555 1_555 1_555 7_545 yes
S(1) O(2) O(3) C(8) 46.8(7) 1_555 1_555 1_555 1_555 yes
S(1) O(2) C(8) F(1) 129(1) 1_555 1_555 1_555 1_555 yes
S(1) O(2) C(8) F(2) -2(2) 1_555 1_555 1_555 1_555 yes
S(1) O(2) C(8) F(2) -124(1) 1_555 1_555 1_555 7_545 yes
S(1) O(2) C(8) O(2) 35.9(5) 1_555 1_555 1_555 7_545 yes
S(1) O(2) C(8) O(3) -34.5(6) 1_555 1_555 1_555 1_555 yes
S(1) O(3) O(2) O(2) 24.2(6) 1_555 1_555 1_555 7_545 yes
S(1) O(3) O(2) C(8) -46.8(7) 1_555 1_555 1_555 1_555 yes
S(1) O(3) C(8) F(1) 0.0 1_555 1_555 1_555 1_555 yes
S(1) O(3) C(8) F(2) -128(1) 1_555 1_555 1_555 1_555 yes
S(1) O(3) C(8) F(2) 128(1) 1_555 1_555 1_555 7_545 yes
S(1) O(3) C(8) O(2) 34.5(3) 1_555 1_555 1_555 1_555 yes
S(1) O(3) C(8) O(2) -34.5(3) 1_555 1_555 1_555 7_545 yes
S(1) C(8) F(1) F(2) -126(1) 1_555 1_555 1_555 1_555 yes
S(1) C(8) F(1) F(2) 126(1) 1_555 1_555 1_555 7_545 yes
S(1) C(8) F(2) F(1) 129(2) 1_555 1_555 1_555 1_555 yes
S(1) C(8) F(2) F(2) -122(2) 1_555 1_555 1_555 7_545 yes
S(1) C(8) O(2) O(2) -35.9(5) 1_555 1_555 1_555 7_545 yes
S(1) C(8) O(2) O(3) 34.5(6) 1_555 1_555 1_555 1_555 yes
S(1) C(8) O(3) O(2) -34.5(3) 1_555 1_555 1_555 1_555 yes
S(1) C(8) O(3) O(2) 34.5(3) 1_555 1_555 1_555 7_545 yes
F(1) S(1) F(2) F(2) 65.6(4) 1_555 1_555 1_555 7_545 yes
F(1) S(1) F(2) C(8) 30(1) 1_555 1_555 1_555 1_555 yes
F(1) S(1) F(2) C(8) -30(1) 1_555 1_555 7_545 1_555 yes
F(1) S(1) O(2) O(2) 87.7(7) 1_555 1_555 1_555 7_545 yes
F(1) S(1) O(2) O(3) -133.3(9) 1_555 1_555 1_555 1_555 yes
F(1) S(1) O(2) C(8) -21.8(8) 1_555 1_555 1_555 1_555 yes
F(1) S(1) O(3) O(2) 110.9(5) 1_555 1_555 1_555 1_555 yes
F(1) S(1) O(3) O(2) -110.9(5) 1_555 1_555 1_555 7_545 yes
F(1) S(1) O(3) C(8) 0.0 1_555 1_555 1_555 1_555 yes
F(1) S(1) C(8) F(2) -122(1) 1_555 1_555 1_555 1_555 yes
F(1) S(1) C(8) F(2) 122(1) 1_555 1_555 1_555 7_545 yes
F(1) S(1) C(8) O(2) 59.1(5) 1_555 1_555 1_555 1_555 yes
F(1) S(1) C(8) O(2) -59.1(5) 1_555 1_555 1_555 7_545 yes
F(1) S(1) C(8) O(3) 180.0 1_555 1_555 1_555 1_555 yes
F(1) F(2) S(1) F(2) -65.6(4) 1_555 1_555 1_555 7_545 yes
F(1) F(2) S(1) O(2) -31.7(8) 1_555 1_555 1_555 1_555 yes
F(1) F(2) S(1) O(2) 89.4(6) 1_555 1_555 1_555 7_545 yes
F(1) F(2) S(1) O(3) -154.4(5) 1_555 1_555 1_555 1_555 yes
F(1) F(2) S(1) C(8) -30(1) 1_555 1_555 1_555 1_555 yes
F(1) F(2) F(2) C(8) 40(1) 1_555 1_555 7_545 1_555 yes
F(1) F(2) C(8) F(2) -108(2) 1_555 1_555 1_555 7_545 yes
F(1) F(2) C(8) O(2) 130(3) 1_555 1_555 1_555 1_555 yes
F(1) F(2) C(8) O(2) 98(1) 1_555 1_555 1_555 7_545 yes
F(1) F(2) C(8) O(3) 157(1) 1_555 1_555 1_555 1_555 yes
F(1) F(2) C(8) F(2) 108(2) 1_555 7_545 1_555 1_555 yes
F(1) F(2) C(8) O(2) -98(1) 1_555 7_545 1_555 1_555 yes
F(1) F(2) C(8) O(2) -130(3) 1_555 7_545 1_555 7_545 yes
F(1) F(2) C(8) O(3) -157(1) 1_555 7_545 1_555 1_555 yes
F(1) C(8) S(1) F(2) 122(1) 1_555 1_555 1_555 1_555 yes
F(1) C(8) S(1) F(2) -122(1) 1_555 1_555 1_555 7_545 yes
F(1) C(8) S(1) O(2) -59.1(5) 1_555 1_555 1_555 1_555 yes
F(1) C(8) S(1) O(2) 59.1(5) 1_555 1_555 1_555 7_545 yes
F(1) C(8) S(1) O(3) 180.0 1_555 1_555 1_555 1_555 yes
F(1) C(8) F(2) F(2) 108(2) 1_555 1_555 1_555 7_545 yes
F(1) C(8) O(2) O(2) 94.0(9) 1_555 1_555 1_555 7_545 yes
F(1) C(8) O(2) O(3) 164.4(10) 1_555 1_555 1_555 1_555 yes
F(1) C(8) O(3) O(2) -34.5(3) 1_555 1_555 1_555 1_555 yes
F(1) C(8) O(3) O(2) 34.5(3) 1_555 1_555 1_555 7_545 yes
F(2) S(1) F(1) C(8) -33.6(4) 1_555 1_555 1_555 1_555 yes
F(2) S(1) F(2) C(8) 35(1) 1_555 1_555 7_545 1_555 yes
F(2) S(1) O(2) O(2) 110.3(9) 1_555 1_555 1_555 7_545 yes
F(2) S(1) O(2) O(3) -110(1) 1_555 1_555 1_555 1_555 yes
F(2) S(1) O(2) C(8) 0.7(10) 1_555 1_555 1_555 1_555 yes
F(2) S(1) O(3) O(2) 134.8(6) 1_555 1_555 1_555 1_555 yes
F(2) S(1) O(3) O(2) -87.1(6) 1_555 1_555 1_555 7_545 yes
F(2) S(1) O(3) C(8) 23.9(3) 1_555 1_555 1_555 1_555 yes
F(2) S(1) C(8) O(2) -178(1) 1_555 1_555 1_555 1_555 yes
F(2) S(1) C(8) O(2) 62(1) 1_555 1_555 1_555 7_545 yes
F(2) S(1) C(8) O(3) -57(1) 1_555 1_555 1_555 1_555 yes
F(2) F(1) S(1) O(2) 156.6(6) 1_555 1_555 1_555 1_555 yes
F(2) F(1) S(1) O(2) -89.4(5) 1_555 1_555 1_555 7_545 yes
F(2) F(1) S(1) O(3) 33.6(4) 1_555 1_555 1_555 1_555 yes
F(2) F(1) S(1) C(8) 33.6(4) 1_555 1_555 1_555 1_555 yes
F(2) F(1) F(2) C(8) -44(1) 1_555 1_555 7_545 1_555 yes
F(2) F(1) C(8) O(2) -156(1) 1_555 1_555 1_555 1_555 yes
F(2) F(1) C(8) O(2) -97(1) 1_555 1_555 1_555 7_545 yes
F(2) F(1) C(8) O(3) -126(1) 1_555 1_555 1_555 1_555 yes
F(2) F(2) C(8) O(2) 152(2) 1_555 7_545 1_555 1_555 yes
F(2) F(2) C(8) O(2) 121(4) 1_555 7_545 1_555 7_545 yes
F(2) F(2) C(8) O(3) 94(1) 1_555 7_545 1_555 1_555 yes
F(2) C(8) S(1) O(2) 178(1) 1_555 1_555 1_555 1_555 yes
F(2) C(8) S(1) O(2) -62(1) 1_555 1_555 1_555 7_545 yes
F(2) C(8) S(1) O(3) 57(1) 1_555 1_555 1_555 1_555 yes
F(2) C(8) O(2) O(2) -37(2) 1_555 1_555 1_555 7_545 yes
F(2) C(8) O(2) O(3) 32(2) 1_555 1_555 1_555 1_555 yes
F(2) C(8) O(3) O(2) -163(1) 1_555 1_555 1_555 1_555 yes
F(2) C(8) O(3) O(2) -94.5(10) 1_555 1_555 1_555 7_545 yes
O(1) Ag(1) O(1) C(2) -64(1) 1_555 1_555 7_555 7_555 yes
O(1) Ag(1) O(1) C(3) 172.3(9) 1_555 1_555 7_555 7_555 yes
O(1) Ag(1) N(1) C(1) 9(1) 1_555 1_555 1_555 1_555 yes
O(1) Ag(1) N(1) C(1) 121(1) 1_555 1_555 1_555 7_555 yes
O(1) Ag(1) N(1) C(2) -2.8(9) 1_555 1_555 1_555 1_555 yes
O(1) Ag(1) N(1) C(2) 133.3(9) 1_555 1_555 1_555 7_555 yes
O(1) Ag(1) N(1) C(4) -114.8(3) 1_555 1_555 1_555 1_555 yes
O(1) Ag(1) N(1) C(5) -114.8(3) 1_555 1_555 1_555 1_555 yes
O(1) C(1) N(1) C(1) -125.0(9) 1_555 1_555 1_555 7_555 yes
O(1) C(1) N(1) C(2) 19(2) 1_555 1_555 1_555 1_555 yes
O(1) C(1) N(1) C(2) -107(1) 1_555 1_555 1_555 7_555 yes
O(1) C(1) N(1) C(4) 113.3(9) 1_555 1_555 1_555 1_555 yes
O(1) C(1) N(1) C(5) 138.7(7) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(1) N(1) 67(1) 1_555 1_555 7_555 1_555 yes
O(1) C(1) C(1) C(2) -3(3) 1_555 1_555 7_555 7_555 yes
O(1) C(1) C(2) N(1) -39(4) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(3) -29(2) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(4) N(1) -75.5(10) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(4) C(1) -112.3(9) 1_555 1_555 1_555 7_555 yes
O(1) C(1) C(4) C(5) 152.1(8) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(4) C(6) 177.9(7) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(4) C(6) 128.1(9) 1_555 1_555 1_555 7_555 yes
O(1) C(2) N(1) C(1) -147(4) 1_555 1_555 1_555 1_555 yes
O(1) C(2) N(1) C(1) -104(1) 1_555 1_555 1_555 7_555 yes
O(1) C(2) N(1) C(2) -75(2) 1_555 1_555 1_555 7_555 yes
O(1) C(2) N(1) C(4) 116(1) 1_555 1_555 1_555 1_555 yes
O(1) C(2) N(1) C(5) 148(1) 1_555 1_555 1_555 1_555 yes
O(1) C(2) C(1) N(1) 39(4) 1_555 1_555 1_555 1_555 yes
O(1) C(2) C(1) C(1) -5(6) 1_555 1_555 1_555 7_555 yes
O(1) C(2) C(1) C(4) 78(3) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(2) N(1) 53(1) 1_555 1_555 1_555 1_555 yes
O(1) C(3) C(2) C(1) 48(4) 1_555 1_555 1_555 1_555 yes
O(2) S(1) F(1) C(8) 123.0(4) 1_555 1_555 1_555 1_555 yes
O(2) S(1) F(2) C(8) -1(1) 1_555 1_555 1_555 1_555 yes
O(2) S(1) F(2) C(8) -119(1) 1_555 1_555 7_545 1_555 yes
O(2) S(1) O(3) C(8) -110.9(5) 1_555 1_555 1_555 1_555 yes
O(2) S(1) C(8) O(3) 120.9(5) 1_555 1_555 1_555 1_555 yes
O(2) O(2) S(1) O(3) 138(1) 1_555 7_545 1_555 1_555 yes
O(2) O(2) S(1) C(8) -109(1) 1_555 7_545 1_555 1_555 yes
O(2) O(3) S(1) C(8) 110.9(5) 1_555 1_555 1_555 1_555 yes
O(2) C(8) S(1) O(3) -120.9(5) 1_555 1_555 1_555 1_555 yes
O(3) S(1) F(1) C(8) 0.0 1_555 1_555 1_555 1_555 yes
O(3) S(1) F(2) C(8) -124(1) 1_555 1_555 1_555 1_555 yes
O(3) S(1) F(2) C(8) 124(1) 1_555 1_555 7_545 1_555 yes
O(3) S(1) O(2) C(8) 111(1) 1_555 1_555 1_555 1_555 yes
O(3) O(2) S(1) C(8) -111(1) 1_555 1_555 1_555 1_555 yes
O(3) O(2) S(1) C(8) 111(1) 1_555 7_545 1_555 1_555 yes
N(1) Ag(1) O(1) C(1) -5.7(7) 1_555 1_555 1_555 1_555 yes
N(1) Ag(1) O(1) C(2) 4(1) 1_555 1_555 1_555 1_555 yes
N(1) Ag(1) O(1) C(3) 128(1) 1_555 1_555 1_555 1_555 yes
N(1) Ag(1) O(1) C(2) -4(1) 1_555 1_555 7_555 7_555 yes
N(1) Ag(1) O(1) C(3) -128(1) 1_555 1_555 7_555 7_555 yes
N(1) C(1) O(1) C(2) -148(4) 1_555 1_555 1_555 1_555 yes
N(1) C(1) O(1) C(3) -113(1) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(1) C(2) -70(3) 1_555 1_555 7_555 7_555 yes
N(1) C(1) C(2) C(3) 9(7) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(4) C(1) -36(1) 1_555 1_555 1_555 7_555 yes
N(1) C(1) C(4) C(5) -132(1) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(4) C(6) -106(1) 1_555 1_555 1_555 1_555 yes
N(1) C(1) C(4) C(6) -156(1) 1_555 1_555 1_555 7_555 yes
N(1) C(2) O(1) C(1) 18(2) 1_555 1_555 1_555 1_555 yes
N(1) C(2) O(1) C(3) -135(1) 1_555 1_555 1_555 1_555 yes
N(1) C(2) C(1) C(1) -45(2) 1_555 1_555 1_555 7_555 yes
N(1) C(2) C(1) C(4) 39(1) 1_555 1_555 1_555 1_555 yes
N(1) C(2) O(1) C(3) 135(1) 1_555 7_555 7_555 7_555 yes
N(1) C(4) C(1) C(1) 36(1) 1_555 1_555 1_555 7_555 yes
N(1) C(4) C(1) C(2) -108(1) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(1) C(2) 108(1) 1_555 1_555 7_555 7_555 yes
N(1) C(4) C(5) C(6) 90(1) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) C(6) -90(1) 1_555 1_555 1_555 7_555 yes
N(1) C(4) C(5) C(7) 85(2) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(5) C(7) -85(2) 1_555 1_555 1_555 7_555 yes
N(1) C(4) C(6) N(2) -100.6(8) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(6) C(5) -105(1) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(6) C(6) -106.0(7) 1_555 1_555 1_555 7_555 yes
N(1) C(4) C(6) C(7) -97(1) 1_555 1_555 1_555 1_555 yes
N(1) C(4) C(6) C(7) -103.8(6) 1_555 1_555 1_555 7_555 yes
N(1) C(4) C(6) C(5) 105(1) 1_555 1_555 7_555 1_555 yes
N(1) C(4) C(6) C(7) 97(1) 1_555 1_555 7_555 7_555 yes
N(1) C(5) C(4) C(1) 29.4(7) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(4) C(1) -29.4(7) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(4) C(6) -90(1) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(4) C(6) 90(1) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(6) N(2) -143.5(8) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(6) C(4) 32.4(9) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(6) C(6) -148(1) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(6) C(7) -142(1) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(6) C(7) -145.7(10) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(6) C(7) 142(1) 1_555 1_555 7_555 7_555 yes
N(1) C(5) C(7) N(2) -126(1) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(7) C(6) 54(1) 1_555 1_555 1_555 1_555 yes
N(1) C(5) C(7) C(6) -130(1) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(7) C(7) -128.5(9) 1_555 1_555 1_555 7_555 yes
N(1) C(5) C(7) N(2) 126(1) 1_555 1_555 7_555 1_555 yes
N(1) C(5) C(7) C(6) -54(1) 1_555 1_555 7_555 7_555 yes
N(2) C(6) C(4) C(1) -62(1) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(4) C(1) -115.5(9) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(4) C(5) 4(1) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(4) C(6) 5.4(9) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(5) C(4) -175(1) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(5) C(6) 4(1) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(5) C(7) 0(1) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(5) C(7) 2.2(7) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(6) C(5) -174(1) 1_555 1_555 7_555 1_555 yes
N(2) C(6) C(6) C(7) 0.9(8) 1_555 1_555 7_555 7_555 yes
N(2) C(6) C(7) C(5) 1(2) 1_555 1_555 1_555 1_555 yes
N(2) C(6) C(7) C(6) -1(1) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(7) C(7) -1(1) 1_555 1_555 1_555 7_555 yes
N(2) C(6) C(7) C(6) -178(1) 1_555 1_555 7_555 7_555 yes
N(2) C(6) C(5) C(4) 175(1) 1_555 7_555 1_555 1_555 yes
N(2) C(6) C(5) C(6) -4(1) 1_555 7_555 1_555 1_555 yes
N(2) C(6) C(5) C(7) -2.2(7) 1_555 7_555 1_555 1_555 yes
N(2) C(6) C(5) C(7) 0(1) 1_555 7_555 1_555 7_555 yes
N(2) C(7) C(5) C(4) -172(2) 1_555 1_555 1_555 1_555 yes
N(2) C(7) C(5) C(6) 179(1) 1_555 1_555 1_555 1_555 yes
N(2) C(7) C(5) C(6) 3(1) 1_555 1_555 1_555 7_555 yes
N(2) C(7) C(5) C(7) 2(1) 1_555 1_555 1_555 7_555 yes
N(2) C(7) C(6) C(4) -5(3) 1_555 1_555 1_555 1_555 yes
N(2) C(7) C(6) C(5) -1(2) 1_555 1_555 1_555 1_555 yes
N(2) C(7) C(6) C(6) 1(1) 1_555 1_555 1_555 7_555 yes
N(2) C(7) C(6) C(7) 1(1) 1_555 1_555 1_555 7_555 yes
N(2) C(7) C(6) C(5) -175(1) 1_555 1_555 7_555 1_555 yes
N(2) C(7) C(6) C(7) 1(1) 1_555 1_555 7_555 7_555 yes
N(2) C(7) C(7) C(6) -177(2) 1_555 1_555 7_555 7_555 yes
N(2) C(7) C(6) C(5) 1(2) 1_555 7_555 7_555 1_555 yes
C(1) O(1) C(2) C(3) 153(2) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(3) C(2) -16(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(1) C(2) 144(2) 1_555 1_555 7_555 7_555 yes
C(1) N(1) C(2) C(3) -174(4) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(4) C(5) 58(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(4) C(6) 89(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(4) C(6) 26(1) 1_555 1_555 1_555 7_555 yes
C(1) N(1) C(5) C(4) -127(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(5) C(6) 126(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(5) C(6) -21(1) 1_555 1_555 1_555 7_555 yes
C(1) N(1) C(5) C(7) 98(1) 1_555 1_555 1_555 1_555 yes
C(1) N(1) C(5) C(7) 5(1) 1_555 1_555 1_555 7_555 yes
C(1) C(1) N(1) C(2) -17.2(9) 1_555 7_555 1_555 1_555 yes
C(1) C(1) N(1) C(2) -144(2) 1_555 7_555 1_555 7_555 yes
C(1) C(1) N(1) C(4) 121(1) 1_555 7_555 1_555 1_555 yes
C(1) C(1) N(1) C(5) 96.3(9) 1_555 7_555 1_555 1_555 yes
C(1) C(2) O(1) C(3) -153(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(1) C(2) 71(3) 1_555 1_555 1_555 7_555 yes
C(1) C(2) N(1) C(4) -96(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) N(1) C(5) -64(2) 1_555 1_555 1_555 1_555 yes
C(1) C(4) N(1) C(2) 27.0(9) 1_555 1_555 1_555 1_555 yes
C(1) C(4) N(1) C(2) -143(1) 1_555 1_555 1_555 7_555 yes
C(1) C(4) N(1) C(5) -58(1) 1_555 1_555 1_555 1_555 yes
C(1) C(4) C(1) C(2) 144(1) 1_555 1_555 7_555 7_555 yes
C(1) C(4) C(5) C(6) 119(1) 1_555 1_555 1_555 1_555 yes
C(1) C(4) C(5) C(6) -60(1) 1_555 1_555 1_555 7_555 yes
C(1) C(4) C(5) C(7) 114(1) 1_555 1_555 1_555 1_555 yes
C(1) C(4) C(5) C(7) -56(2) 1_555 1_555 1_555 7_555 yes
C(1) C(4) C(6) C(5) -67(1) 1_555 1_555 1_555 1_555 yes
C(1) C(4) C(6) C(6) -68.0(7) 1_555 1_555 1_555 7_555 yes
C(1) C(4) C(6) C(7) -59(2) 1_555 1_555 1_555 1_555 yes
C(1) C(4) C(6) C(7) -65.9(8) 1_555 1_555 1_555 7_555 yes
C(1) C(4) C(6) C(5) 120(1) 1_555 1_555 7_555 1_555 yes
C(1) C(4) C(6) C(7) 112(2) 1_555 1_555 7_555 7_555 yes
C(2) O(1) C(1) C(4) -115(3) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(1) C(4) -93(2) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(4) C(5) 85.4(7) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(4) C(6) 117.0(7) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(4) C(6) 53(1) 1_555 1_555 1_555 7_555 yes
C(2) N(1) C(5) C(4) -105.2(8) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(5) C(6) 148(1) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(5) C(6) 0(1) 1_555 1_555 1_555 7_555 yes
C(2) N(1) C(5) C(7) 121.3(9) 1_555 1_555 1_555 1_555 yes
C(2) N(1) C(5) C(7) 28(1) 1_555 1_555 1_555 7_555 yes
C(2) C(1) O(1) C(3) 34(3) 1_555 1_555 1_555 1_555 yes
C(2) C(1) N(1) C(4) 93(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) N(1) C(5) 119(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(1) C(2) 0.0 1_555 1_555 7_555 7_555 yes
C(2) C(1) C(4) C(5) 119(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(4) C(6) 145(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(4) C(6) 95(1) 1_555 1_555 1_555 7_555 yes
C(3) O(1) C(1) C(4) -80(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) N(1) C(4) 89(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) N(1) C(5) 120(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(4) 49(6) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(5) C(6) -105.9(9) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(5) C(6) 105.9(9) 1_555 1_555 1_555 7_555 yes
C(4) N(1) C(5) C(7) -133.6(8) 1_555 1_555 1_555 1_555 yes
C(4) N(1) C(5) C(7) 133.6(8) 1_555 1_555 1_555 7_555 yes
C(4) C(1) N(1) C(5) 25.4(7) 1_555 1_555 1_555 1_555 yes
C(4) C(1) N(1) C(5) -25.4(7) 1_555 7_555 1_555 1_555 yes
C(4) C(5) C(6) C(6) 179(2) 1_555 1_555 1_555 7_555 yes
C(4) C(5) C(6) C(7) -175(1) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) -178(1) 1_555 1_555 1_555 7_555 yes
C(4) C(5) C(6) C(7) 175(1) 1_555 1_555 7_555 7_555 yes
C(4) C(5) C(7) C(6) 8(2) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(7) C(6) -176(2) 1_555 1_555 1_555 7_555 yes
C(4) C(5) C(7) C(7) -174(2) 1_555 1_555 1_555 7_555 yes
C(4) C(5) C(7) C(6) -8(2) 1_555 1_555 7_555 7_555 yes
C(4) C(6) N(2) C(6) -5.4(9) 1_555 1_555 1_555 7_555 yes
C(4) C(6) N(2) C(7) 176(1) 1_555 1_555 1_555 1_555 yes
C(4) C(6) N(2) C(7) -6(1) 1_555 1_555 1_555 7_555 yes
C(4) C(6) C(5) C(6) -179(2) 1_555 1_555 1_555 7_555 yes
C(4) C(6) C(5) C(7) 175(1) 1_555 1_555 1_555 1_555 yes
C(4) C(6) C(5) C(7) 178(1) 1_555 1_555 1_555 7_555 yes
C(4) C(6) C(6) C(5) 0(1) 1_555 1_555 7_555 1_555 yes
C(4) C(6) C(6) C(7) 175(1) 1_555 1_555 7_555 7_555 yes
C(4) C(6) C(7) C(5) -4(1) 1_555 1_555 1_555 1_555 yes
C(4) C(6) C(7) C(6) -7(1) 1_555 1_555 1_555 7_555 yes
C(4) C(6) C(7) C(7) -7(1) 1_555 1_555 1_555 7_555 yes
C(4) C(6) C(7) C(6) -3.7(9) 1_555 1_555 7_555 7_555 yes
C(4) C(6) C(5) C(6) 179(2) 1_555 7_555 1_555 1_555 yes
C(4) C(6) C(5) C(7) -178(1) 1_555 7_555 1_555 1_555 yes
C(4) C(6) C(5) C(7) -175(1) 1_555 7_555 1_555 7_555 yes
C(5) N(1) C(4) C(6) 31.6(5) 1_555 1_555 1_555 1_555 yes
C(5) N(1) C(4) C(6) -31.6(5) 1_555 1_555 1_555 7_555 yes
C(5) C(4) C(6) C(6) 0(1) 1_555 1_555 1_555 7_555 yes
C(5) C(4) C(6) C(7) 8(2) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(6) C(7) 1(1) 1_555 1_555 1_555 7_555 yes
C(5) C(4) C(6) C(7) -8(2) 1_555 1_555 7_555 7_555 yes
C(5) C(6) N(2) C(6) -2.9(9) 1_555 1_555 1_555 7_555 yes
C(5) C(6) N(2) C(7) 179(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) N(2) C(7) -3(1) 1_555 1_555 1_555 7_555 yes
C(5) C(6) C(4) C(6) 0(1) 1_555 1_555 1_555 7_555 yes
C(5) C(6) C(6) C(7) 175(1) 1_555 1_555 7_555 7_555 yes
C(5) C(6) C(7) C(6) -2(1) 1_555 1_555 1_555 7_555 yes
C(5) C(6) C(7) C(7) -2(1) 1_555 1_555 1_555 7_555 yes
C(5) C(6) C(7) C(6) -2(1) 1_555 1_555 7_555 7_555 yes
C(5) C(7) N(2) C(6) 0(1) 1_555 1_555 1_555 1_555 yes
C(5) C(7) N(2) C(6) -2.2(7) 1_555 1_555 1_555 7_555 yes
C(5) C(7) N(2) C(7) -3(1) 1_555 1_555 1_555 7_555 yes
C(5) C(7) C(6) C(6) 2(1) 1_555 1_555 1_555 7_555 yes
C(5) C(7) C(6) C(7) 2(1) 1_555 1_555 1_555 7_555 yes
C(5) C(7) C(6) C(7) 177(1) 1_555 1_555 7_555 7_555 yes
C(5) C(7) C(7) C(6) -1.6(6) 1_555 1_555 7_555 7_555 yes
C(5) C(7) N(2) C(6) 2.2(7) 1_555 7_555 1_555 1_555 yes
C(5) C(7) N(2) C(6) 0(1) 1_555 7_555 1_555 7_555 yes
C(5) C(7) N(2) C(7) 3(1) 1_555 7_555 1_555 1_555 yes
C(6) N(2) C(6) C(7) -177(1) 1_555 1_555 7_555 7_555 yes
C(6) N(2) C(7) C(7) 3(2) 1_555 1_555 1_555 7_555 yes
C(6) C(4) C(5) C(7) -4(1) 1_555 1_555 1_555 1_555 yes
C(6) C(4) C(5) C(7) -175(3) 1_555 1_555 1_555 7_555 yes
C(6) C(4) C(6) C(7) -8(2) 1_555 1_555 7_555 7_555 yes
C(6) C(5) C(6) C(7) -5(2) 1_555 1_555 7_555 7_555 yes
C(6) C(5) C(7) C(7) 176(1) 1_555 1_555 1_555 7_555 yes
C(6) C(6) C(5) C(7) 2(1) 1_555 7_555 1_555 1_555 yes
C(6) C(6) C(5) C(7) 5(2) 1_555 7_555 1_555 7_555 yes
C(6) C(7) N(2) C(7) -3(2) 1_555 1_555 1_555 7_555 yes
C(6) C(7) C(5) C(7) -176(1) 1_555 1_555 1_555 7_555 yes
C(6) C(7) C(6) C(7) 180.0 1_555 1_555 7_555 7_555 yes
C(6) C(7) C(7) C(6) 0.0 1_555 1_555 7_555 7_555 yes
C(6) C(7) N(2) C(7) 1(1) 1_555 7_555 1_555 1_555 yes
C(7) C(6) C(6) C(7) 0.0 1_555 1_555 7_555 7_555 yes
C(7) C(6) C(7) C(6) 180.0 1_555 1_555 7_555 7_555 yes
