#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009521.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_7009521
loop_
_publ_author_name
'Nomiya, Kenji'
'Takahashi, Satoshi'
'Noguchi, Ryusuke'
_publ_section_title
;
 Synthesis and crystal structure of a hexanuclear silver(I) cluster
 [Ag(Hmna)]6·4H2O (H2mna = 2-mercaptonicotinic
 acid) and a supramolecular gold(I) complex H[Au(Hmna)2] in the solid
 state, and their antimicrobial activities
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2091
_journal_paper_doi               10.1039/b001664k
_journal_year                    2000
_chemical_formula_sum            'C36 H24 Ag6 N6 O12 S6'
_chemical_formula_weight         1572.19
_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                103.87(1)
_cell_angle_beta                 102.67(2)
_cell_angle_gamma                113.47(2)
_cell_formula_units_Z            2
_cell_length_a                   12.958(4)
_cell_length_b                   15.683(3)
_cell_length_c                   11.773(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1993.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'Direct method(SIR92)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.04902
_diffrn_orient_matrix_UB_12      -0.06054
_diffrn_orient_matrix_UB_13      -0.07846
_diffrn_orient_matrix_UB_21      0.00420
_diffrn_orient_matrix_UB_22      -0.04338
_diffrn_orient_matrix_UB_23      0.04885
_diffrn_orient_matrix_UB_31      -0.07529
_diffrn_orient_matrix_UB_32      -0.00547
_diffrn_orient_matrix_UB_33      0.01431
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01680
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9556
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1512.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.000000126
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.469
_refine_ls_goodness_of_fit_ref   1.470
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0570
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6172
_reflns_number_total             9156
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            b001664k.txt
_cod_data_source_block           B001664K_[Ag(Hmna)]6_
_cod_original_cell_volume        1993(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C36 H24 Ag6 N6 O12 S6 '
_cod_database_code               7009521
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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ag(1) 0.84749(3) 0.01306(3) 0.07417(4) 0.0473(1) 1.000 . Uani d ?
Ag(2) 1.02887(3) 0.15118(3) 0.00585(3) 0.0463(1) 1.000 . Uani d ?
Ag(3) 0.90341(3) -0.07023(3) -0.21180(4) 0.0482(1) 1.000 . Uani d ?
S(1) 0.7461(1) -0.03435(9) -0.1539(1) 0.0392(3) 1.000 . Uani d ?
S(2) 1.0987(1) 0.23108(8) 0.2351(1) 0.0381(3) 1.000 . Uani d ?
S(3) 1.1634(1) 0.13907(9) -0.1129(1) 0.0402(3) 1.000 . Uani d ?
S(4x) 0.5661(2) 0.1452(1) -0.0827(2) 0.0692(6) 0.800 S Uani d ?
S(4y) 0.814(1) 0.406(1) 0.149(2) 0.074(4) 0.120 S Uani d ?
S(4) 0.5729(2) 0.4074(2) 0.5029(2) 0.0774(7) 0.700 S Uani d ?
S(4z) 1.4186(2) 0.5009(1) 0.1159(2) 0.0803(6) 0.950 S Uani d ?
S(5) 0.5531(6) 0.3332(5) 0.4148(6) 0.081(2) 0.300 S Uani d ?
S(5y2) 0.838(1) 0.455(1) 0.090(1) 0.083(3) 0.230 S Uani d ?
S(5y1) 0.875(3) 0.451(3) 0.101(3) 0.13(1) 0.150 S Uani d ?
S(5y) 0.454(2) 0.109(1) -0.093(2) 0.139(6) 0.200 S Uani d ?
S(5z) 1.404(3) 0.470(2) 0.213(3) 0.08(1) 0.050 S Uani d ?
O(1a) 1.1926(4) 0.4088(4) 0.5099(5) 0.094(2) 1.000 . Uani d ?
O(1b) 1.3078(4) 0.2692(4) -0.3268(5) 0.095(2) 1.000 . Uani d ?
O(1) 0.4925(3) -0.0706(3) -0.3506(4) 0.067(1) 1.000 . Uani d ?
O(2a) 1.1191(5) 0.4839(4) 0.4140(7) 0.138(2) 1.000 . Uani d ?
O(2b) 1.2613(6) 0.3412(4) -0.1794(5) 0.109(2) 1.000 . Uani d ?
O(2) 0.5735(4) -0.0833(4) -0.4900(4) 0.086(1) 1.000 . Uani d ?
O(3) 0.6151 0.4251 0.4024 0.123(2) 1.000 . Uiso c ?
O(3x) 0.5001 0.0361 -0.1459 0.096(2) 1.000 . Uiso c ?
O(3y) 0.7367 0.3951 0.0287 0.108(5) 0.350 S Uiso d ?
O(3z1) 1.4819 0.5737 0.2431 0.091(4) 0.500 S Uiso d ?
O(3z2) 1.5000 0.5746 0.2717 0.088(7) 0.250 S Uiso d ?
O(3z3) 1.4725 0.5952 0.2148 0.057(4) 0.250 S Uiso d ?
N(1) 0.8760(3) 0.1551(3) -0.1346(4) 0.046(1) 1.000 . Uani d ?
N(1b) 0.9647(4) 0.0337(3) -0.3187(4) 0.046(1) 1.000 . Uani d ?
N(1a) 0.8691(3) 0.1484(3) 0.2224(4) 0.042(1) 1.000 . Uani d ?
C(1b) 1.1142(5) 0.1814(4) -0.3258(4) 0.045(1) 1.000 . Uani d ?
C(1a) 0.9928(4) 0.3150(3) 0.3701(5) 0.045(1) 1.000 . Uani d ?
C(1) 0.6915(4) 0.0597(4) -0.3075(4) 0.044(1) 1.000 . Uani d ?
C(2b) 1.0732(4) 0.1149(3) -0.2649(4) 0.038(1) 1.000 . Uani d ?
C(2a) 0.9768(4) 0.2299(3) 0.2786(4) 0.037(1) 1.000 . Uani d ?
C(2) 0.7726(4) 0.0691(3) -0.2000(4) 0.038(1) 1.000 . Uani d ?
C(3a) 0.7771(4) 0.1496(4) 0.2554(6) 0.061(2) 1.000 . Uani d ?
C(3b) 0.8937(5) 0.0179(5) -0.4328(5) 0.057(2) 1.000 . Uani d ?
C(3) 0.8997(5) 0.2315(4) -0.1756(6) 0.063(2) 1.000 . Uani d ?
C(4a) 0.7853(5) 0.2288(5) 0.3433(7) 0.071(2) 1.000 . Uani d ?
C(4b) 0.9278(6) 0.0799(5) -0.4977(5) 0.066(2) 1.000 . Uani d ?
C(4) 0.8224(6) 0.2260(5) -0.2793(7) 0.079(2) 1.000 . Uani d ?
C(5a) 0.8945(6) 0.3130(4) 0.4017(6) 0.067(2) 1.000 . Uani d ?
C(5b) 1.0389(6) 0.1611(5) -0.4448(5) 0.063(2) 1.000 . Uani d ?
C(5) 0.7178(5) 0.1390(5) -0.3472(6) 0.068(2) 1.000 . Uani d ?
C(6a) 1.1086(5) 0.4099(4) 0.4311(5) 0.055(2) 1.000 . Uani d ?
C(6) 0.5804(5) -0.0386(4) -0.3898(5) 0.054(1) 1.000 . Uani d ?
C(6b) 1.2345(6) 0.2723(4) -0.2672(5) 0.057(2) 1.000 . Uani d ?
C(6x) 0.500(1) 0.1963(8) -0.1762(9) 0.134(4) 1.000 . Uani d ?
C(6y) 0.899(2) 0.380(1) 0.107(1) 0.103(6) 0.500 S Uani d ?
C(6z) 1.458(1) 0.4074(8) 0.1163(8) 0.127(4) 1.000 . Uani d ?
C(7x) 0.5129(8) 0.1684(6) 0.0434(8) 0.096(3) 1.000 . Uani d ?
C(7y) 0.863(2) 0.504(2) 0.224(2) 0.125(9) 0.500 S Uani d ?
C(7) 0.6216(8) 0.3298(6) 0.5603(9) 0.103(3) 1.000 . Uani d ?
C(7z) 1.2708(7) 0.4348(6) 0.1149(8) 0.104(3) 1.000 . Uani d ?
C(8) 0.4164(7) 0.3214(9) 0.4300(9) 0.129(4) 1.000 . Uani d ?
H(1) 1.1256 0.5436 0.4000 0.159 1.000 . Uiso c ?
H(2) 1.2807 0.3978 -0.1074 0.132 1.000 . Uiso c ?
H(3) 0.5671 -0.1202 -0.5732 0.101 1.000 . Uiso c ?
H(4) 0.7004 0.0899 0.2161 0.073 1.000 . Uiso c ?
H(5) 0.3811 0.3010 0.4883 0.142 1.000 . Uiso c ?
H(6) 0.3731 0.3472 0.3861 0.142 1.000 . Uiso c ?
H(7) 0.4036 0.2598 0.3678 0.142 1.000 . Uiso c ?
H(8) 0.6169 0.3350 0.6399 0.118 1.000 . Uiso c ?
H(9) 0.5730 0.2621 0.5036 0.118 1.000 . Uiso c ?
H(10) 0.7034 0.3498 0.5651 0.118 1.000 . Uiso c ?
H(11) 0.9030 0.3717 0.1847 0.128 1.000 . Uiso c ?
H(12) 0.8473 0.3158 0.0408 0.128 1.000 . Uiso c ?
H(13) 0.9792 0.4011 0.1022 0.128 1.000 . Uiso c ?
H(14) 0.8569 0.4602 0.2717 0.139 1.000 . Uiso c ?
H(15) 0.9456 0.5638 0.2763 0.139 1.000 . Uiso c ?
H(16) 0.8086 0.5289 0.2331 0.139 1.000 . Uiso c ?
H(17) 0.8147 -0.0393 -0.4702 0.068 1.000 . Uiso c ?
H(18) 0.8745 0.0668 -0.5788 0.076 1.000 . Uiso c ?
H(19) 1.0644 0.2042 -0.4890 0.076 1.000 . Uiso c ?
H(20) 0.7167 0.2244 0.3648 0.083 1.000 . Uiso c ?
H(21) 0.6632 0.1330 -0.4213 0.078 1.000 . Uiso c ?
H(22) 0.9022 0.3701 0.4643 0.081 1.000 . Uiso c ?
H(23) 0.9741 0.2916 -0.1315 0.075 1.000 . Uiso c ?
H(24) 0.8398 0.2823 -0.3055 0.091 1.000 . Uiso c ?
H(25) 1.4589 0.3891 0.1885 0.148 1.000 . Uiso c ?
H(26) 1.3967 0.3420 0.0441 0.148 1.000 . Uiso c ?
H(27) 1.5323 0.4196 0.1039 0.148 1.000 . Uiso c ?
H(28) 0.5486 0.1547 0.1109 0.113 1.000 . Uiso c ?
H(29) 0.5326 0.2389 0.0756 0.113 1.000 . Uiso c ?
H(30) 0.4272 0.1304 0.0167 0.113 1.000 . Uiso c ?
H(31) 1.2725 0.4374 0.1973 0.121 1.000 . Uiso c ?
H(32) 1.2232 0.4651 0.0872 0.121 1.000 . Uiso c ?
H(33) 1.2329 0.3673 0.0604 0.121 1.000 . Uiso c ?
H(34) 0.4664 0.2314 -0.1329 0.147 1.000 . Uiso c ?
H(35) 0.5634 0.2466 -0.1945 0.147 1.000 . Uiso c ?
H(36) 0.4423 0.1482 -0.2534 0.147 1.000 . Uiso c ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 72 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
H 0 48 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 12 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O 0 24 0.008 0.006
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
S 0 12 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ag 0 12 -1.085 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
Ag(2) Ag(1) Ag(3) 64.48(3) 1_555 1_555 1_555 yes
Ag(2) Ag(1) S(1) 76.49(4) 1_555 1_555 1_555 yes
Ag(2) Ag(1) S(3) 128.05(4) 1_555 1_555 1_555 yes
Ag(2) Ag(1) N(1a) 87.6(1) 1_555 1_555 1_555 yes
Ag(3) Ag(1) S(1) 129.14(4) 2_755 2_755 2_755 yes
Ag(3) Ag(1) S(3) 75.54(4) 2_755 2_755 2_755 yes
Ag(3) Ag(1) N(1a) 87.7(1) 2_755 2_755 2_755 yes
S(1) Ag(1) S(3) 108.42(5) 1_555 1_555 1_555 yes
S(1) Ag(1) N(1a) 123.1(1) 1_555 1_555 1_555 yes
S(3) Ag(1) N(1a) 123.6(1) 2_755 2_755 2_755 yes
Ag(1) Ag(2) Ag(3) 57.97(3) 1_555 1_555 1_555 yes
Ag(1) Ag(2) S(2) 76.50(4) 1_555 1_555 1_555 yes
Ag(1) Ag(2) S(3) 135.70(4) 1_555 1_555 1_555 yes
Ag(1) Ag(2) N(1) 88.6(1) 1_555 1_555 1_555 yes
Ag(3) Ag(2) S(2) 50.71(4) 2_755 2_755 2_755 yes
Ag(3) Ag(2) S(3) 102.21(4) 2_755 2_755 2_755 yes
Ag(3) Ag(2) N(1) 146.5(1) 2_755 2_755 2_755 yes
S(2) Ag(2) S(3) 124.06(5) 1_555 1_555 1_555 yes
S(2) Ag(2) N(1) 124.7(1) 1_555 1_555 1_555 yes
S(3) Ag(2) N(1) 103.7(1) 1_555 1_555 1_555 yes
Ag(1) Ag(3) Ag(2) 57.54(2) 2_755 2_755 2_755 yes
Ag(1) Ag(3) S(1) 133.99(4) 2_755 2_755 2_755 yes
Ag(1) Ag(3) S(2) 76.32(4) 2_755 2_755 2_755 yes
Ag(1) Ag(3) N(1b) 91.3(1) 2_755 2_755 2_755 yes
Ag(2) Ag(3) S(1) 99.17(4) 2_755 2_755 2_755 yes
Ag(2) Ag(3) S(2) 50.88(4) 2_755 2_755 2_755 yes
Ag(2) Ag(3) N(1b) 148.7(1) 2_755 2_755 2_755 yes
S(1) Ag(3) S(2) 121.96(5) 1_555 1_555 1_555 yes
S(1) Ag(3) N(1b) 102.0(1) 1_555 1_555 1_555 yes
S(2) Ag(3) N(1b) 129.5(1) 2_755 2_755 2_755 yes
Ag(1) S(1) Ag(3) 93.70(5) 1_555 1_555 1_555 yes
Ag(1) S(1) C(2) 113.4(2) 1_555 1_555 1_555 yes
Ag(3) S(1) C(2) 97.8(2) 1_555 1_555 1_555 yes
Ag(2) S(2) Ag(3) 78.41(5) 1_555 1_555 1_555 yes
Ag(2) S(2) C(2a) 109.1(2) 1_555 1_555 1_555 yes
Ag(3) S(2) C(2a) 109.2(2) 2_755 2_755 2_755 yes
Ag(1) S(3) Ag(2) 92.02(5) 2_755 2_755 2_755 yes
Ag(1) S(3) C(2b) 114.2(2) 2_755 2_755 2_755 yes
Ag(2) S(3) C(2b) 100.9(2) 1_555 1_555 1_555 yes
S(5y) S(4x) O(3x) 67.9(8) 1_555 1_555 1_555 yes
S(5y) S(4x) C(6x) 73(1) 1_555 1_555 1_555 yes
S(5y) S(4x) C(7x) 55(1) 1_555 1_555 1_555 yes
O(3x) S(4x) C(6x) 107.6(4) 1_555 1_555 1_555 yes
O(3x) S(4x) C(7x) 104.2(4) 1_555 1_555 1_555 yes
C(6x) S(4x) C(7x) 99.0(6) 1_555 1_555 1_555 yes
S(5y2) S(4y) S(5y1) 24.4(9) 1_555 1_555 1_555 yes
S(5y2) S(4y) O(3y) 52(1) 1_555 1_555 1_555 yes
S(5y2) S(4y) C(6y) 79(2) 1_555 1_555 1_555 yes
S(5y2) S(4y) C(7y) 72(2) 1_555 1_555 1_555 yes
S(5y2) S(4y) H(11) 111.9 . . . no
S(5y2) S(4y) H(14) 113.1 . . . no
S(5y1) S(4y) O(3y) 71(2) 1_555 1_555 1_555 yes
S(5y1) S(4y) C(6y) 57(2) 1_555 1_555 1_555 yes
S(5y1) S(4y) C(7y) 75(2) 1_555 1_555 1_555 yes
S(5y1) S(4y) H(11) 87.6 . . . no
S(5y1) S(4y) H(14) 109.3 . . . no
O(3y) S(4y) C(6y) 99(2) 1_555 1_555 1_555 yes
O(3y) S(4y) C(7y) 106(1) 1_555 1_555 1_555 yes
O(3y) S(4y) H(11) 133.5 . . . no
O(3y) S(4y) H(14) 141.4 . . . no
C(6y) S(4y) C(7y) 114(2) 1_555 1_555 1_555 yes
C(6y) S(4y) H(11) 37.2 . . . no
C(6y) S(4y) H(14) 113.3 . . . no
C(7y) S(4y) H(11) 107.8 . . . no
C(7y) S(4y) H(14) 42.5 . . . no
H(11) S(4y) H(14) 84.1 . . . no
S(5) S(4) O(3) 62.2(4) 1_555 1_555 1_555 yes
S(5) S(4) C(7) 69.2(5) 1_555 1_555 1_555 yes
S(5) S(4) C(8) 68.4(6) 1_555 1_555 1_555 yes
O(3) S(4) C(7) 110.5(4) 1_555 1_555 1_555 yes
O(3) S(4) C(8) 105.7(4) 1_555 1_555 1_555 yes
C(7) S(4) C(8) 98.6(6) 1_555 1_555 1_555 yes
S(5z) S(4z) O(3z1) 61(2) 1_555 1_555 1_555 yes
S(5z) S(4z) O(3z2) 55(2) 1_555 1_555 1_555 yes
S(5z) S(4z) O(3z3) 80(2) 1_555 1_555 1_555 yes
S(5z) S(4z) C(6z) 68(2) 1_555 1_555 1_555 yes
S(5z) S(4z) C(7z) 61(2) 1_555 1_555 1_555 yes
O(3z1) S(4z) O(3z2) 8.52(2) 1_555 1_555 1_555 yes
O(3z1) S(4z) O(3z3) 22.23(4) 1_555 1_555 1_555 yes
O(3z1) S(4z) C(6z) 104.8(4) 1_555 1_555 1_555 yes
O(3z1) S(4z) C(7z) 102.5(4) 1_555 1_555 1_555 yes
O(3z2) S(4z) O(3z3) 30.50(5) 1_555 1_555 1_555 yes
O(3z2) S(4z) C(6z) 96.3(4) 1_555 1_555 1_555 yes
O(3z2) S(4z) C(7z) 103.1(4) 1_555 1_555 1_555 yes
O(3z3) S(4z) C(6z) 125.2(4) 1_555 1_555 1_555 yes
O(3z3) S(4z) C(7z) 105.7(4) 1_555 1_555 1_555 yes
C(6z) S(4z) C(7z) 96.8(6) 1_555 1_555 1_555 yes
S(4) S(5) O(3) 65.8(4) 1_555 1_555 1_555 yes
S(4) S(5) C(7) 69.5(5) 1_555 1_555 1_555 yes
S(4) S(5) C(8) 70.2(6) 1_555 1_555 1_555 yes
O(3) S(5) C(7) 113.0(6) 1_555 1_555 1_555 yes
O(3) S(5) C(8) 108.8(7) 1_555 1_555 1_555 yes
C(7) S(5) C(8) 99.6(7) 1_555 1_555 1_555 yes
S(4y) S(5y2) S(5y1) 80(7) 1_555 1_555 1_555 yes
S(4y) S(5y2) O(3y) 78(1) 1_555 1_555 1_555 yes
S(4y) S(5y2) C(6y) 59(2) 1_555 1_555 1_555 yes
S(4y) S(5y2) C(7y) 61(2) 1_555 1_555 1_555 yes
S(5y1) S(5y2) O(3y) 131(7) 1_555 1_555 1_555 yes
S(5y1) S(5y2) C(6y) 31(7) 1_555 1_555 1_555 yes
S(5y1) S(5y2) C(7y) 90(6) 1_555 1_555 1_555 yes
O(3y) S(5y2) C(6y) 101(1) 1_555 1_555 1_555 yes
O(3y) S(5y2) C(7y) 116(2) 1_555 1_555 1_555 yes
C(6y) S(5y2) C(7y) 97(1) 1_555 1_555 1_555 yes
S(4y) S(5y1) S(5y2) 76(7) 1_555 1_555 1_555 yes
S(4y) S(5y1) O(3y) 64(2) 1_555 1_555 1_555 yes
S(4y) S(5y1) C(6y) 73(3) 1_555 1_555 1_555 yes
S(4y) S(5y1) C(7y) 58(2) 1_555 1_555 1_555 yes
S(5y2) S(5y1) O(3y) 35(6) 1_555 1_555 1_555 yes
S(5y2) S(5y1) C(6y) 137(9) 1_555 1_555 1_555 yes
S(5y2) S(5y1) C(7y) 72(6) 1_555 1_555 1_555 yes
O(3y) S(5y1) C(6y) 104(3) 1_555 1_555 1_555 yes
O(3y) S(5y1) C(7y) 93(2) 1_555 1_555 1_555 yes
C(6y) S(5y1) C(7y) 113(3) 1_555 1_555 1_555 yes
S(4x) S(5y) O(3x) 61.4(8) 1_555 1_555 1_555 yes
S(4x) S(5y) C(6x) 65(1) 1_555 1_555 1_555 yes
S(4x) S(5y) C(7x) 80(1) 1_555 1_555 1_555 yes
S(4x) S(5y) H(30) 118.3 . . . no
O(3x) S(5y) C(6x) 100(1) 1_555 1_555 1_555 yes
O(3x) S(5y) C(7x) 116(1) 1_555 1_555 1_555 yes
O(3x) S(5y) H(30) 131.8 . . . no
C(6x) S(5y) C(7x) 107(1) 1_555 1_555 1_555 yes
C(6x) S(5y) H(30) 124.5 . . . no
C(7x) S(5y) H(30) 38.5 . . . no
S(4z) S(5z) O(3z1) 63(2) 1_555 1_555 1_555 yes
S(4z) S(5z) O(3z2) 75(3) 1_555 1_555 1_555 yes
S(4z) S(5z) O(3z3) 52(2) 1_555 1_555 1_555 yes
S(4z) S(5z) C(6z) 66(2) 1_555 1_555 1_555 yes
S(4z) S(5z) C(7z) 72(2) 1_555 1_555 1_555 yes
S(4z) S(5z) H(31) 105.3 . . . no
O(3z1) S(5z) O(3z2) 14.1(4) 1_555 1_555 1_555 yes
O(3z1) S(5z) O(3z3) 15.1(6) 1_555 1_555 1_555 yes
O(3z1) S(5z) C(6z) 104(3) 1_555 1_555 1_555 yes
O(3z1) S(5z) C(7z) 111(3) 1_555 1_555 1_555 yes
O(3z1) S(5z) H(31) 118.4 . . . no
O(3z2) S(5z) O(3z3) 29.2(9) 1_555 1_555 1_555 yes
O(3z2) S(5z) C(6z) 105(3) 1_555 1_555 1_555 yes
O(3z2) S(5z) C(7z) 124(3) 1_555 1_555 1_555 yes
O(3z2) S(5z) H(31) 124.4 . . . no
O(3z3) S(5z) C(6z) 104(3) 1_555 1_555 1_555 yes
O(3z3) S(5z) C(7z) 97(3) 1_555 1_555 1_555 yes
O(3z3) S(5z) H(31) 109.1 . . . no
C(6z) S(5z) C(7z) 101(2) 1_555 1_555 1_555 yes
C(6z) S(5z) H(31) 126.2 . . . no
C(7z) S(5z) H(31) 35.1 . . . no
C(6a) O(2a) H(1) 178.5 . . . no
C(6b) O(2b) H(2) 178.1 . . . no
C(6) O(2) H(3) 179.4 . . . no
S(4) O(3) S(5) 52.0(3) 1_555 1_555 1_555 yes
S(4x) O(3x) S(5y) 50.7(7) 1_555 1_555 1_555 yes
S(4y) O(3y) S(5y2) 50(1) 1_555 1_555 1_555 yes
S(4y) O(3y) S(5y1) 46(2) 1_555 1_555 1_555 yes
S(5y2) O(3y) S(5y1) 14(2) 1_555 1_555 1_555 yes
S(4z) O(3z1) S(5z) 56(2) 1_555 1_555 1_555 yes
S(4z) O(3z1) O(3z2) 134.6(1) 1_555 1_555 1_555 yes
S(4z) O(3z1) O(3z3) 75.7(1) 1_555 1_555 1_555 yes
S(5z) O(3z1) O(3z2) 90(2) 1_555 1_555 1_555 yes
S(5z) O(3z1) O(3z3) 123(2) 1_555 1_555 1_555 yes
O(3z2) O(3z1) O(3z3) 146.79(1) 1_555 1_555 1_555 yes
S(4z) O(3z2) S(5z) 50(2) 1_555 1_555 1_555 yes
S(4z) O(3z2) O(3z1) 36.92(9) 1_555 1_555 1_555 yes
S(4z) O(3z2) O(3z3) 55.35(9) 1_555 1_555 1_555 yes
S(5z) O(3z2) O(3z1) 76(2) 1_555 1_555 1_555 yes
S(5z) O(3z2) O(3z3) 96(2) 1_555 1_555 1_555 yes
O(3z1) O(3z2) O(3z3) 20.281(7) 1_555 1_555 1_555 yes
S(4z) O(3z3) S(5z) 48(2) 1_555 1_555 1_555 yes
S(4z) O(3z3) O(3z1) 82.1(1) 1_555 1_555 1_555 yes
S(4z) O(3z3) O(3z2) 94.1(1) 1_555 1_555 1_555 yes
S(5z) O(3z3) O(3z1) 42(1) 1_555 1_555 1_555 yes
S(5z) O(3z3) O(3z2) 55(1) 1_555 1_555 1_555 yes
O(3z1) O(3z3) O(3z2) 12.932(6) 1_555 1_555 1_555 yes
Ag(2) N(1) C(2) 118.1(4) 1_555 1_555 1_555 yes
Ag(2) N(1) C(3) 120.5(4) 1_555 1_555 1_555 yes
C(2) N(1) C(3) 118.8(5) 1_555 1_555 1_555 yes
Ag(3) N(1b) C(2b) 119.1(4) 1_555 1_555 1_555 yes
Ag(3) N(1b) C(3b) 122.4(4) 1_555 1_555 1_555 yes
C(2b) N(1b) C(3b) 118.5(5) 1_555 1_555 1_555 yes
Ag(1) N(1a) C(2a) 119.3(4) 1_555 1_555 1_555 yes
Ag(1) N(1a) C(3a) 122.1(4) 1_555 1_555 1_555 yes
C(2a) N(1a) C(3a) 118.5(5) 1_555 1_555 1_555 yes
C(2b) C(1b) C(5b) 118.4(6) 1_555 1_555 1_555 yes
C(2b) C(1b) C(6b) 122.0(5) 1_555 1_555 1_555 yes
C(5b) C(1b) C(6b) 119.6(6) 1_555 1_555 1_555 yes
C(2a) C(1a) C(5a) 118.9(6) 1_555 1_555 1_555 yes
C(2a) C(1a) C(6a) 123.3(5) 1_555 1_555 1_555 yes
C(5a) C(1a) C(6a) 117.7(5) 1_555 1_555 1_555 yes
C(2) C(1) C(5) 119.4(6) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 121.9(5) 1_555 1_555 1_555 yes
C(5) C(1) C(6) 118.5(5) 1_555 1_555 1_555 yes
S(3) C(2b) N(1b) 118.7(4) 1_555 1_555 1_555 yes
S(3) C(2b) C(1b) 120.1(4) 1_555 1_555 1_555 yes
N(1b) C(2b) C(1b) 121.3(5) 1_555 1_555 1_555 yes
S(2) C(2a) N(1a) 119.5(4) 1_555 1_555 1_555 yes
S(2) C(2a) C(1a) 119.8(4) 1_555 1_555 1_555 yes
N(1a) C(2a) C(1a) 120.7(5) 1_555 1_555 1_555 yes
S(1) C(2) N(1) 119.1(4) 1_555 1_555 1_555 yes
S(1) C(2) C(1) 120.1(4) 1_555 1_555 1_555 yes
N(1) C(2) C(1) 120.6(5) 1_555 1_555 1_555 yes
N(1a) C(3a) C(4a) 124.4(6) 1_555 1_555 1_555 yes
N(1a) C(3a) H(4) 117.8 . . . no
C(4a) C(3a) H(4) 117.8 . . . no
N(1b) C(3b) C(4b) 123.4(6) 1_555 1_555 1_555 yes
N(1b) C(3b) H(17) 118.4 . . . no
C(4b) C(3b) H(17) 118.2 . . . no
N(1) C(3) C(4) 122.6(6) 1_555 1_555 1_555 yes
N(1) C(3) H(23) 119.3 . . . no
C(4) C(3) H(23) 118.1 . . . no
C(3a) C(4a) C(5a) 118.2(6) 1_555 1_555 1_555 yes
C(3a) C(4a) H(20) 120.5 . . . no
C(5a) C(4a) H(20) 121.3 . . . no
C(3b) C(4b) C(5b) 118.3(6) 1_555 1_555 1_555 yes
C(3b) C(4b) H(18) 121.3 . . . no
C(5b) C(4b) H(18) 120.3 . . . no
C(3) C(4) C(5) 119.2(6) 1_555 1_555 1_555 yes
C(3) C(4) H(24) 121.3 . . . no
C(5) C(4) H(24) 119.5 . . . no
C(1a) C(5a) C(4a) 119.4(6) 1_555 1_555 1_555 yes
C(1a) C(5a) H(22) 121.2 . . . no
C(4a) C(5a) H(22) 119.4 . . . no
C(1b) C(5b) C(4b) 120.1(6) 1_555 1_555 1_555 yes
C(1b) C(5b) H(19) 120.5 . . . no
C(4b) C(5b) H(19) 119.4 . . . no
C(1) C(5) C(4) 119.4(6) 1_555 1_555 1_555 yes
C(1) C(5) H(21) 120.0 . . . no
C(4) C(5) H(21) 120.7 . . . no
O(1a) C(6a) O(2a) 121.9(7) 1_555 1_555 1_555 yes
O(1a) C(6a) C(1a) 116.1(6) 1_555 1_555 1_555 yes
O(2a) C(6a) C(1a) 121.8(7) 1_555 1_555 1_555 yes
O(1) C(6) O(2) 120.8(6) 1_555 1_555 1_555 yes
O(1) C(6) C(1) 118.8(6) 1_555 1_555 1_555 yes
O(2) C(6) C(1) 120.3(7) 1_555 1_555 1_555 yes
O(1b) C(6b) O(2b) 122.4(7) 1_555 1_555 1_555 yes
O(1b) C(6b) C(1b) 113.0(6) 1_555 1_555 1_555 yes
O(2b) C(6b) C(1b) 124.6(7) 1_555 1_555 1_555 yes
S(4x) C(6x) S(5y) 41.6(7) 1_555 1_555 1_555 yes
S(4x) C(6x) H(34) 111.4 . . . no
S(4x) C(6x) H(35) 109.6 . . . no
S(4x) C(6x) H(36) 112.8 . . . no
S(5y) C(6x) H(34) 86.8 . . . no
S(5y) C(6x) H(35) 150.9 . . . no
S(5y) C(6x) H(36) 92.4 . . . no
H(34) C(6x) H(35) 105.7 . . . no
H(34) C(6x) H(36) 110.0 . . . no
H(35) C(6x) H(36) 107.1 . . . no
S(4y) C(6y) S(5y2) 42(1) 1_555 1_555 1_555 yes
S(4y) C(6y) S(5y1) 50(2) 1_555 1_555 1_555 yes
S(4y) C(6y) H(11) 72.1 . . . no
S(4y) C(6y) H(12) 102.6 . . . no
S(4y) C(6y) H(13) 148.4 . . . no
S(5y2) C(6y) S(5y1) 11(2) 1_555 1_555 1_555 yes
S(5y2) C(6y) H(11) 109.7 . . . no
S(5y2) C(6y) H(12) 107.1 . . . no
S(5y2) C(6y) H(13) 115.7 . . . no
S(5y1) C(6y) H(11) 111.0 . . . no
S(5y1) C(6y) H(12) 116.0 . . . no
S(5y1) C(6y) H(13) 105.3 . . . no
H(11) C(6y) H(12) 109.2 . . . no
H(11) C(6y) H(13) 108.2 . . . no
H(12) C(6y) H(13) 106.8 . . . no
S(4z) C(6z) S(5z) 46(2) 1_555 1_555 1_555 yes
S(4z) C(6z) H(25) 114.8 . . . no
S(4z) C(6z) H(26) 111.1 . . . no
S(4z) C(6z) H(27) 115.0 . . . no
S(5z) C(6z) H(25) 69.5 . . . no
S(5z) C(6z) H(26) 117.9 . . . no
S(5z) C(6z) H(27) 138.3 . . . no
H(25) C(6z) H(26) 103.1 . . . no
H(25) C(6z) H(27) 108.2 . . . no
H(26) C(6z) H(27) 103.4 . . . no
S(4x) C(7x) S(5y) 45.4(9) 1_555 1_555 1_555 yes
S(4x) C(7x) H(28) 112.0 . . . no
S(4x) C(7x) H(29) 110.1 . . . no
S(4x) C(7x) H(30) 111.7 . . . no
S(5y) C(7x) H(28) 131.4 . . . no
S(5y) C(7x) H(29) 120.7 . . . no
S(5y) C(7x) H(30) 66.4 . . . no
H(28) C(7x) H(29) 107.2 . . . no
H(28) C(7x) H(30) 109.3 . . . no
H(29) C(7x) H(30) 106.2 . . . no
S(4y) C(7y) S(5y2) 48(1) 1_555 1_555 1_555 yes
S(4y) C(7y) S(5y1) 47(2) 1_555 1_555 1_555 yes
S(4y) C(7y) H(14) 67.5 . . . no
S(4y) C(7y) H(15) 139.5 . . . no
S(4y) C(7y) H(16) 116.5 . . . no
S(5y2) C(7y) S(5y1) 18.4(8) 1_555 1_555 1_555 yes
S(5y2) C(7y) H(14) 114.2 . . . no
S(5y2) C(7y) H(15) 118.1 . . . no
S(5y2) C(7y) H(16) 110.2 . . . no
S(5y1) C(7y) H(14) 105.7 . . . no
S(5y1) C(7y) H(15) 106.5 . . . no
S(5y1) C(7y) H(16) 128.5 . . . no
H(14) C(7y) H(15) 101.9 . . . no
H(14) C(7y) H(16) 107.3 . . . no
H(15) C(7y) H(16) 104.0 . . . no
S(4) C(7) S(5) 41.3(4) 1_555 1_555 1_555 yes
S(4) C(7) H(8) 110.6 . . . no
S(4) C(7) H(9) 109.6 . . . no
S(4) C(7) H(10) 109.2 . . . no
S(5) C(7) H(8) 143.5 . . . no
S(5) C(7) H(9) 73.2 . . . no
S(5) C(7) H(10) 103.4 . . . no
H(8) C(7) H(9) 110.0 . . . no
H(8) C(7) H(10) 109.5 . . . no
H(9) C(7) H(10) 108.0 . . . no
S(4z) C(7z) S(5z) 47(2) 1_555 1_555 1_555 yes
S(4z) C(7z) H(31) 110.5 . . . no
S(4z) C(7z) H(32) 109.9 . . . no
S(4z) C(7z) H(33) 111.0 . . . no
S(5z) C(7z) H(31) 66.2 . . . no
S(5z) C(7z) H(32) 138.1 . . . no
S(5z) C(7z) H(33) 112.6 . . . no
H(31) C(7z) H(32) 107.6 . . . no
H(31) C(7z) H(33) 109.3 . . . no
H(32) C(7z) H(33) 108.5 . . . no
S(4) C(8) S(5) 41.4(3) 1_555 1_555 1_555 yes
S(4) C(8) H(5) 112.2 . . . no
S(4) C(8) H(6) 112.3 . . . no
S(4) C(8) H(7) 110.2 . . . no
S(5) C(8) H(5) 129.3 . . . no
S(5) C(8) H(6) 120.6 . . . no
S(5) C(8) H(7) 69.1 . . . no
H(5) C(8) H(6) 109.3 . . . no
H(5) C(8) H(7) 106.1 . . . no
H(6) C(8) H(7) 106.5 . . . 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) Ag(2) 2.911(1) 1_555 1_555 yes
Ag(1) Ag(3) 2.924(1) 1_555 1_555 yes
Ag(1) S(1) 2.490(2) 1_555 1_555 yes
Ag(1) S(3) 2.490(2) 1_555 1_555 yes
Ag(1) N(1a) 2.273(5) 1_555 1_555 yes
Ag(2) Ag(3) 3.1129(8) 1_555 1_555 yes
Ag(2) S(2) 2.465(2) 1_555 1_555 yes
Ag(2) S(3) 2.497(2) 1_555 1_555 yes
Ag(2) N(1) 2.317(5) 1_555 1_555 yes
Ag(3) S(1) 2.505(2) 1_555 1_555 yes
Ag(3) S(2) 2.459(2) 1_555 1_555 yes
Ag(3) N(1b) 2.294(5) 1_555 1_555 yes
S(1) C(2) 1.763(6) 1_555 1_555 yes
S(2) C(2a) 1.759(5) 1_555 1_555 yes
S(3) C(2b) 1.766(5) 1_555 1_555 yes
S(4x) S(5y) 1.29(2) 1_555 1_555 yes
S(4x) O(3x) 1.468(2) 1_555 1_555 yes
S(4x) C(6x) 1.77(1) 1_555 1_555 yes
S(4x) C(7x) 1.79(1) 1_555 1_555 yes
S(4y) S(5y2) 1.16(3) 1_555 1_555 yes
S(4y) S(5y1) 1.17(5) 1_555 1_555 yes
S(4y) O(3y) 1.47(2) 1_555 1_555 yes
S(4y) C(6y) 1.47(3) 1_555 1_555 yes
S(4y) C(7y) 1.36(3) 1_555 1_555 yes
S(4y) H(11) 1.48 . . no
S(4y) H(14) 1.34 . . no
S(4) S(5) 1.251(9) 1_555 1_555 yes
S(4) O(3) 1.448(3) 1_555 1_555 yes
S(4) C(7) 1.78(1) 1_555 1_555 yes
S(4) C(8) 1.78(1) 1_555 1_555 yes
S(4z) S(5z) 1.36(5) 1_555 1_555 yes
S(4z) O(3z1) 1.454(2) 1_555 1_555 yes
S(4z) O(3z2) 1.725(2) 1_555 1_555 yes
S(4z) O(3z3) 1.423(2) 1_555 1_555 yes
S(4z) C(6z) 1.73(1) 1_555 1_555 yes
S(4z) C(7z) 1.77(1) 1_555 1_555 yes
S(5) O(3) 1.405(8) 1_555 1_555 yes
S(5) C(7) 1.77(1) 1_555 1_555 yes
S(5) C(8) 1.76(1) 1_555 1_555 yes
S(5y2) S(5y1) 0.49(2) 1_555 1_555 yes
S(5y2) O(3y) 1.19(2) 1_555 1_555 yes
S(5y2) C(6y) 1.69(3) 1_555 1_555 yes
S(5y2) C(7y) 1.48(3) 1_555 1_555 yes
S(5y1) O(3y) 1.55(4) 1_555 1_555 yes
S(5y1) C(6y) 1.29(4) 1_555 1_555 yes
S(5y1) C(7y) 1.56(4) 1_555 1_555 yes
S(5y) O(3x) 1.55(2) 1_555 1_555 yes
S(5y) C(6x) 1.86(2) 1_555 1_555 yes
S(5y) C(7x) 1.49(2) 1_555 1_555 yes
S(5y) H(30) 1.41 1_555 1_555 no
S(5z) O(3z1) 1.43(4) 1_555 1_555 yes
S(5z) O(3z2) 1.47(4) 1_555 1_555 yes
S(5z) O(3z3) 1.79(5) 1_555 1_555 yes
S(5z) C(6z) 1.77(4) 1_555 1_555 yes
S(5z) C(7z) 1.63(4) 1_555 1_555 yes
S(5z) H(31) 1.52 1_555 1_555 no
O(1a) C(6a) 1.275(8) 1_555 1_555 yes
O(1b) C(6b) 1.308(9) 1_555 1_555 yes
O(1) C(6) 1.284(8) 1_555 1_555 yes
O(2a) C(6a) 1.185(9) 1_555 1_555 yes
O(2a) H(1) 0.96 1_555 1_555 no
O(2b) C(6b) 1.168(8) 1_555 1_555 yes
O(2b) H(2) 0.97 1_555 1_555 no
O(2) C(6) 1.183(8) 1_555 1_555 yes
O(2) H(3) 0.98 1_555 1_555 no
O(3z1) O(3z2) 0.3586(1) 1_555 1_555 yes
O(3z1) O(3z3) 0.5555(1) 1_555 1_555 yes
O(3z2) O(3z3) 0.8778(2) 1_555 1_555 yes
N(1) C(2) 1.348(7) 1_555 1_555 yes
N(1) C(3) 1.346(8) 1_555 1_555 yes
N(1b) C(2b) 1.341(7) 1_555 1_555 yes
N(1b) C(3b) 1.352(7) 1_555 1_555 yes
N(1a) C(2a) 1.337(7) 1_555 1_555 yes
N(1a) C(3a) 1.338(8) 1_555 1_555 yes
C(1b) C(2b) 1.402(7) 1_555 1_555 yes
C(1b) C(5b) 1.398(9) 1_555 1_555 yes
C(1b) C(6b) 1.492(9) 1_555 1_555 yes
C(1a) C(2a) 1.406(7) 1_555 1_555 yes
C(1a) C(5a) 1.395(9) 1_555 1_555 yes
C(1a) C(6a) 1.489(8) 1_555 1_555 yes
C(1) C(2) 1.390(7) 1_555 1_555 yes
C(1) C(5) 1.376(9) 1_555 1_555 yes
C(1) C(6) 1.514(8) 1_555 1_555 yes
C(3a) C(4a) 1.36(1) 1_555 1_555 yes
C(3a) H(4) 0.96 1_555 1_555 no
C(3b) C(4b) 1.37(1) 1_555 1_555 yes
C(3b) H(17) 0.96 1_555 1_555 no
C(3) C(4) 1.36(1) 1_555 1_555 yes
C(3) H(23) 0.95 1_555 1_555 no
C(4a) C(5a) 1.37(1) 1_555 1_555 yes
C(4a) H(20) 0.96 1_555 1_555 no
C(4b) C(5b) 1.36(1) 1_555 1_555 yes
C(4b) H(18) 0.97 1_555 1_555 no
C(4) C(5) 1.37(1) 1_555 1_555 yes
C(4) H(24) 0.96 1_555 1_555 no
C(5a) H(22) 0.97 1_555 1_555 no
C(5b) H(19) 0.95 1_555 1_555 no
C(5) H(21) 0.95 1_555 1_555 no
C(6x) H(34) 0.96 1_555 1_555 no
C(6x) H(35) 0.99 1_555 1_555 no
C(6x) H(36) 0.94 1_555 1_555 no
C(6y) H(11) 0.94 1_555 1_555 no
C(6y) H(12) 0.96 1_555 1_555 no
C(6y) H(13) 0.97 1_555 1_555 no
C(6z) H(25) 0.96 1_555 1_555 no
C(6z) H(26) 1.02 1_555 1_555 no
C(6z) H(27) 0.95 1_555 1_555 no
C(7x) H(28) 0.94 1_555 1_555 no
C(7x) H(29) 0.98 1_555 1_555 no
C(7x) H(30) 0.96 1_555 1_555 no
C(7y) H(14) 0.98 1_555 1_555 no
C(7y) H(15) 1.02 1_555 1_555 no
C(7y) H(16) 0.95 1_555 1_555 no
C(7) H(8) 0.94 1_555 1_555 no
C(7) H(9) 0.96 1_555 1_555 no
C(7) H(10) 0.96 1_555 1_555 no
C(7z) H(31) 0.96 1_555 1_555 no
C(7z) H(32) 0.97 1_555 1_555 no
C(7z) H(33) 0.95 1_555 1_555 no
C(8) H(5) 0.95 1_555 1_555 no
C(8) H(6) 0.95 1_555 1_555 no
C(8) H(7) 0.99 1_555 1_555 no
