#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:13:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179472 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/69/4336969.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_4336969
loop_
_publ_author_name
'Li-Yun Du'
'Wen-Juan Shi'
'Lei Hou'
'Yao-Yu Wang'
'Qi-Zhen Shi'
'Zhonghua Zhu'
_publ_section_title
;
 Solvent or Temperature Induced Diverse Coordination Polymers of Silver(I)
 Sulfate and Bipyrazole Systems: Syntheses, Crystal Structures,
 Luminescence, and Sorption Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14018
_journal_page_last               14027
_journal_paper_doi               10.1021/ic401765r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C40 H56 Ag3 N16 O2.67 S0.67'
_chemical_formula_weight         1148.66
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   20.0120(17)
_cell_length_b                   20.0120(17)
_cell_length_c                   25.273(3)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.35
_cell_volume                     8765.3(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45190
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       plate
_exptl_crystal_F_000             3486
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(6)
_refine_ls_extinction_coef       0.0041(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11504
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5968
_reflns_number_total             11504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401765r_si_002_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        8765.4(14)
_cod_database_code               4336969
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.83805(5) 0.17155(6) 0.07702(12) 0.0782(4) Uani 1 1 d .
Ag2 Ag 1.19121(9) 0.48236(10) -0.19243(11) 0.1058(5) Uani 1 1 d .
Ag3 Ag 0.38368(7) -0.12165(10) 0.30714(11) 0.1070(6) Uani 1 1 d .
N10 N 0.6770(6) 0.1702(7) 0.1148(5) 0.078(3) Uani 1 1 d .
H10D H 0.6827 0.2053 0.0926 0.094 Uiso 1 1 calc R
N2 N 0.8324(6) 0.3083(6) -0.0025(5) 0.073(3) Uani 1 1 d .
H2A H 0.7849 0.2935 0.0040 0.088 Uiso 1 1 calc R
N12 N 0.4739(7) -0.1157(8) 0.2067(6) 0.086(3) Uani 1 1 d .
H12A H 0.4458 -0.1651 0.2046 0.104 Uiso 1 1 calc R
C23 C 0.6205(6) 0.0704(6) 0.1640(6) 0.074(3) Uani 1 1 d D
N1 N 0.8710(5) 0.2734(5) 0.0150(5) 0.065(3) Uani 1 1 d .
C29 C 0.5242(8) -0.0772(7) 0.1726(6) 0.077(3) Uani 1 1 d D
N9 N 0.7373(6) 0.1583(7) 0.1289(6) 0.083(3) Uani 1 1 d .
C4 C 0.8812(7) 0.3712(9) -0.0324(7) 0.081(3) Uani 1 1 d D
C2 C 0.9347(8) 0.3015(7) -0.0063(5) 0.071(3) Uani 1 1 d D
C30 C 0.5538(7) -0.1021(8) 0.1269(6) 0.075(4) Uani 1 1 d .
H30A H 0.5239 -0.1571 0.1233 0.112 Uiso 1 1 calc R
H30B H 0.6069 -0.0871 0.1330 0.112 Uiso 1 1 calc R
H30C H 0.5498 -0.0780 0.0952 0.112 Uiso 1 1 calc R
C28 C 0.5561(7) -0.0012(6) 0.1896(5) 0.073(3) Uani 1 1 d D
C27 C 0.5133(8) -0.0104(9) 0.2356(6) 0.083(4) Uani 1 1 d D
N11 N 0.4661(7) -0.0762(8) 0.2463(6) 0.085(3) Uani 1 1 d .
C11 C 0.6767(11) 0.0632(10) 0.0073(6) 0.122(6) Uani 1 1 d .
H11A H 0.7005 0.1065 0.0310 0.184 Uiso 1 1 calc R
H11B H 0.6305 0.0229 0.0232 0.184 Uiso 1 1 calc R
H11C H 0.6640 0.0789 -0.0253 0.184 Uiso 1 1 calc R
C3 C 0.9463(6) 0.3637(7) -0.0386(5) 0.071(3) Uani 1 1 d D
C5 C 0.8528(11) 0.4176(9) -0.0550(7) 0.097(5) Uani 1 1 d .
H5A H 0.8919 0.4565 -0.0771 0.146 Uiso 1 1 calc R
H5B H 0.8398 0.4419 -0.0272 0.146 Uiso 1 1 calc R
H5C H 0.8077 0.3857 -0.0757 0.146 Uiso 1 1 calc R
S1 S 0.6667 0.3333 0.0591(6) 0.099(3) Uani 1 3 d S
S2 S 1.0000 0.0000 0.0576(4) 0.090(2) Uani 1 3 d S
N13 N 0.9348(8) 0.1864(7) 0.1305(6) 0.095(3) Uani 1 1 d .
N4 N 1.1322(7) 0.5190(8) -0.0877(5) 0.081(3) Uani 1 1 d .
H4A H 1.1741 0.5628 -0.0855 0.098 Uiso 1 1 calc R
C32 C 0.9766(6) 0.2503(7) 0.1622(6) 0.071(3) Uani 1 1 d D
C31 C 0.9334(8) 0.2838(10) 0.1887(7) 0.099(5) Uani 1 1 d .
H31A H 0.8792 0.2512 0.1825 0.148 Uiso 1 1 calc R
H31B H 0.9501 0.3343 0.1747 0.148 Uiso 1 1 calc R
H31C H 0.9432 0.2874 0.2261 0.148 Uiso 1 1 calc R
N6 N 0.8408(6) 0.0286(5) 0.0029(4) 0.065(3) Uani 1 1 d D
H6D H 0.8861 0.0378 0.0119 0.078 Uiso 1 1 calc R
C12 C 0.7344(6) 0.0327(5) -0.0041(3) 0.072(3) Uani 1 1 d D
N5 N 0.8036(6) 0.0667(6) 0.0200(4) 0.081(3) Uani 1 1 d D
C14 C 0.7925(6) -0.0255(6) -0.0306(4) 0.067(3) Uani 1 1 d D
C13 C 0.7233(6) -0.0283(6) -0.0377(4) 0.071(3) Uani 1 1 d D
C9 C 1.0775(6) 0.4911(6) -0.0507(4) 0.062(3) Uani 1 1 d D
C38 C 1.1165(8) 0.3481(8) 0.1875(6) 0.071(3) Uani 1 1 d .
C10 C 1.0890(9) 0.5421(8) -0.0044(6) 0.091(5) Uani 1 1 d D
H10A H 1.1395 0.5868 -0.0061 0.137 Uiso 1 1 calc R
H10B H 1.0840 0.5144 0.0277 0.137 Uiso 1 1 calc R
H10C H 1.0508 0.5577 -0.0051 0.137 Uiso 1 1 calc R
C7 C 1.0464(8) 0.4118(7) -0.1186(5) 0.081(3) Uani 1 1 d D
C8 C 1.0181(6) 0.4198(6) -0.0695(4) 0.074(3) Uani 1 1 d D
N3 N 1.1137(6) 0.4691(8) -0.1300(5) 0.083(3) Uani 1 1 d .
C33 C 1.0553(6) 0.2785(7) 0.1623(5) 0.070(3) Uani 1 1 d D
N16 N 1.2024(9) 0.4675(9) 0.2034(6) 0.094(4) Uani 1 1 d .
H16D H 1.2314 0.5162 0.1981 0.113 Uiso 1 1 calc R
N8 N 0.5360(7) -0.1788(7) -0.0906(5) 0.069(3) Uani 1 1 d .
H8A H 0.4928 -0.2216 -0.0910 0.082 Uiso 1 1 calc R
C40 C 1.1303(9) 0.4519(9) 0.1215(6) 0.093(5) Uani 1 1 d .
H40A H 1.1571 0.5072 0.1230 0.139 Uiso 1 1 calc R
H40B H 1.0760 0.4327 0.1172 0.139 Uiso 1 1 calc R
H40C H 1.1491 0.4355 0.0922 0.139 Uiso 1 1 calc R
N7 N 0.5632(7) -0.1213(7) -0.1281(4) 0.072(3) Uani 1 1 d .
C6 C 1.0055(12) 0.3397(9) -0.1519(7) 0.120(6) Uani 1 1 d D
H6A H 1.0350 0.3459 -0.1833 0.180 Uiso 1 1 calc R
H6B H 0.9554 0.3311 -0.1616 0.180 Uiso 1 1 calc R
H6C H 1.0000 0.2964 -0.1320 0.180 Uiso 1 1 calc R
C39 C 1.1438(8) 0.4207(8) 0.1722(6) 0.073(3) Uani 1 1 d .
C20 C 0.5800(8) -0.2038(7) -0.0049(5) 0.085(4) Uani 1 1 d D
H20A H 0.5318 -0.2511 -0.0084 0.128 Uiso 1 1 calc R
H20B H 0.5792 -0.1774 0.0266 0.128 Uiso 1 1 calc R
H20C H 0.6213 -0.2149 -0.0027 0.128 Uiso 1 1 calc R
C16 C 0.6676(13) 0.0000(12) -0.1500(7) 0.148(8) Uani 1 1 d .
H16A H 0.6340 -0.0120 -0.1799 0.222 Uiso 1 1 calc R
H16B H 0.7168 0.0079 -0.1616 0.222 Uiso 1 1 calc R
H16C H 0.6745 0.0460 -0.1331 0.222 Uiso 1 1 calc R
C19 C 0.5921(7) -0.1536(6) -0.0522(5) 0.075(3) Uani 1 1 d D
C17 C 0.6358(9) -0.0601(9) -0.1146(5) 0.099(4) Uani 1 1 d D
C1 C 0.9927(10) 0.2818(10) 0.0030(7) 0.104(5) Uani 1 1 d .
H1A H 0.9736 0.2393 0.0273 0.155 Uiso 1 1 calc R
H1B H 1.0375 0.3254 0.0178 0.155 Uiso 1 1 calc R
H1C H 1.0063 0.2674 -0.0298 0.155 Uiso 1 1 calc R
C37 C 1.1591(9) 0.3490(10) 0.2360(7) 0.096(4) Uani 1 1 d D
C35 C 1.1381(8) 0.2228(11) 0.1196(7) 0.094(5) Uani 1 1 d .
H35A H 1.1245 0.1772 0.0993 0.140 Uiso 1 1 calc R
H35B H 1.1640 0.2222 0.1514 0.140 Uiso 1 1 calc R
H35C H 1.1716 0.2676 0.0991 0.140 Uiso 1 1 calc R
C34 C 1.0649(7) 0.2249(8) 0.1339(6) 0.080(3) Uani 1 1 d D
C15 C 0.8181(11) -0.0771(9) -0.0556(6) 0.111(5) Uani 1 1 d D
H15A H 0.8696 -0.0617 -0.0442 0.166 Uiso 1 1 calc R
H15B H 0.8172 -0.0730 -0.0934 0.166 Uiso 1 1 calc R
H15C H 0.7839 -0.1296 -0.0452 0.166 Uiso 1 1 calc R
C24 C 0.6174(8) 0.1287(7) 0.1355(6) 0.074(3) Uani 1 1 d D
C22 C 0.6993(6) 0.0930(8) 0.1637(6) 0.079(3) Uani 1 1 d D
C21 C 0.7347(8) 0.0609(8) 0.1931(7) 0.086(4) Uani 1 1 d .
H21A H 0.7887 0.0867 0.1848 0.130 Uiso 1 1 calc R
H21B H 0.7118 0.0071 0.1846 0.130 Uiso 1 1 calc R
H21C H 0.7280 0.0666 0.2301 0.130 Uiso 1 1 calc R
N15 N 1.2105(8) 0.4313(8) 0.2422(6) 0.085(3) Uani 1 1 d .
O1 O 0.5876(5) 0.3050(6) 0.0393(6) 0.099(4) Uani 1 1 d .
O4 O 0.9789(6) 0.0554(6) 0.0430(5) 0.096(3) Uani 1 1 d .
O3 O 1.0000 0.0000 0.1203(10) 0.094(6) Uani 1 3 d S
C18 C 0.6523(7) -0.0818(6) -0.0670(5) 0.080(3) Uani 1 1 d D
C36 C 1.1504(10) 0.2813(10) 0.2663(8) 0.113(6) Uani 1 1 d D
H36A H 1.1104 0.2346 0.2506 0.169 Uiso 1 1 calc R
H36B H 1.1370 0.2846 0.3023 0.169 Uiso 1 1 calc R
H36C H 1.1982 0.2809 0.2656 0.169 Uiso 1 1 calc R
O2 O 0.6667 0.3333 0.114(2) 0.164(15) Uani 1 3 d S
C25 C 0.5461(7) 0.1302(9) 0.1117(7) 0.086(4) Uani 1 1 d .
H25A H 0.5629 0.1787 0.0944 0.128 Uiso 1 1 calc R
H25B H 0.5106 0.1235 0.1395 0.128 Uiso 1 1 calc R
H25C H 0.5209 0.0891 0.0864 0.128 Uiso 1 1 calc R
C26 C 0.5172(12) 0.0579(11) 0.2646(10) 0.133(7) Uani 1 1 d D
H26A H 0.4809 0.0396 0.2933 0.200 Uiso 1 1 calc R
H26B H 0.5048 0.0873 0.2405 0.200 Uiso 1 1 calc R
H26C H 0.5683 0.0900 0.2782 0.200 Uiso 1 1 calc R
N14 N 0.9923(5) 0.1700(6) 0.1167(5) 0.082(3) Uani 1 1 d .
H14A H 0.9836 0.1295 0.0992 0.098 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N13 Ag1 N9 108.6(5) . .
N13 Ag1 N5 109.5(3) . .
N9 Ag1 N5 113.4(4) . .
N13 Ag1 N1 115.4(4) . .
N9 Ag1 N1 108.9(3) . .
N5 Ag1 N1 101.1(4) . .
N3 Ag2 N15 148.8(5) . 5_754
N11 Ag3 N7 157.7(5) . 5_655
C24 N10 N9 115.1(10) . .
C24 N10 H10D 122.4 . .
N9 N10 H10D 122.4 . .
N1 N2 C4 109.1(9) . .
N1 N2 H2A 125.4 . .
C4 N2 H2A 125.4 . .
C29 N12 N11 116.5(13) . .
C29 N12 H12A 121.7 . .
N11 N12 H12A 121.7 . .
C24 C23 C22 103.9(9) . .
C24 C23 C28 129.6(11) . .
C22 C23 C28 126.5(11) . .
C2 N1 N2 110.6(10) . .
C2 N1 Ag1 117.1(8) . .
N2 N1 Ag1 132.3(7) . .
N12 C29 C28 104.4(12) . .
N12 C29 C30 131.0(12) . .
C28 C29 C30 124.2(12) . .
N10 N9 C22 101.7(9) . .
N10 N9 Ag1 128.2(9) . .
C22 N9 Ag1 119.2(8) . .
N2 C4 C3 103.8(11) . .
N2 C4 C5 119.1(12) . .
C3 C4 C5 136.2(14) . .
N1 C2 C3 109.4(10) . .
N1 C2 C1 127.3(11) . .
C3 C2 C1 123.0(12) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C28 C27 101.3(10) . .
C29 C28 C23 127.6(11) . .
C27 C28 C23 131.0(11) . .
N11 C27 C28 115.1(13) . .
N11 C27 C26 122.3(14) . .
C28 C27 C26 122.0(14) . .
C27 N11 N12 102.7(11) . .
C27 N11 Ag3 130.8(11) . .
N12 N11 Ag3 126.3(10) . .
C12 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C12 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C4 C3 C2 106.2(10) . .
C4 C3 C8 124.5(11) . .
C2 C3 C8 128.9(10) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 S1 O1 109.9(7) . 2_655
O2 S1 O1 109.9(7) . 3_665
O1 S1 O1 109.1(8) 2_655 3_665
O2 S1 O1 109.9(7) . .
O1 S1 O1 109.1(8) 2_655 .
O1 S1 O1 109.1(8) 3_665 .
O4 S2 O4 113.5(5) 2_645 3_765
O4 S2 O4 113.5(5) 2_645 .
O4 S2 O4 113.5(5) 3_765 .
O4 S2 O3 105.1(7) 2_645 .
O4 S2 O3 105.1(7) 3_765 .
O4 S2 O3 105.1(7) . .
C32 N13 N14 100.1(10) . .
C32 N13 Ag1 123.5(8) . .
N14 N13 Ag1 125.3(9) . .
C9 N4 N3 111.9(11) . .
C9 N4 H4A 124.0 . .
N3 N4 H4A 124.0 . .
C33 C32 N13 114.6(10) . .
C33 C32 C31 127.9(11) . .
N13 C32 C31 117.3(10) . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C14 N6 N5 106.0(9) . .
C14 N6 H6D 127.0 . .
N5 N6 H6D 127.0 . .
N5 C12 C13 112.8(11) . .
N5 C12 C11 119.2(11) . .
C13 C12 C11 128.0(11) . .
C12 N5 N6 106.4(10) . .
C12 N5 Ag1 119.9(7) . .
N6 N5 Ag1 133.7(8) . .
N6 C14 C13 115.1(10) . .
N6 C14 C15 117.8(11) . .
C13 C14 C15 127.0(11) . .
C14 C13 C12 99.7(10) . .
C14 C13 C18 132.9(10) . .
C12 C13 C18 127.3(10) . .
N4 C9 C8 106.8(10) . .
N4 C9 C10 116.8(11) . .
C8 C9 C10 136.1(11) . .
C39 C38 C33 127.2(13) . .
C39 C38 C37 107.8(13) . .
C33 C38 C37 125.0(13) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C7 C8 113.4(10) . .
N3 C7 C6 123.3(11) . .
C8 C7 C6 123.0(13) . .
C7 C8 C9 103.2(9) . .
C7 C8 C3 130.8(11) . .
C9 C8 C3 125.6(10) . .
C7 N3 N4 104.6(10) . .
C7 N3 Ag2 130.3(9) . .
N4 N3 Ag2 124.5(8) . .
C34 C33 C32 104.8(10) . .
C34 C33 C38 126.1(10) . .
C32 C33 C38 129.1(11) . .
N15 N16 C39 111.9(14) . .
N15 N16 H16D 124.0 . .
C39 N16 H16D 124.0 . .
C19 N8 N7 105.7(10) . .
C19 N8 H8A 127.2 . .
N7 N8 H8A 127.2 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N8 N7 C17 111.7(10) . .
N8 N7 Ag3 122.7(9) . 5_654
C17 N7 Ag3 125.1(9) . 5_654
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C38 C39 N16 109.4(14) . .
C38 C39 C40 129.7(14) . .
N16 C39 C40 119.3(13) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C16 H16A 109.5 . .
C17 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C17 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N8 C19 C18 108.5(10) . .
N8 C19 C20 119.2(11) . .
C18 C19 C20 132.3(12) . .
C16 C17 C18 140.1(17) . .
C16 C17 N7 115.7(14) . .
C18 C17 N7 104.2(13) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N15 C37 C38 100.3(13) . .
N15 C37 C36 132.2(14) . .
C38 C37 C36 127.4(14) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C34 N14 106.4(9) . .
C33 C34 C35 130.7(11) . .
N14 C34 C35 122.8(11) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N10 C24 C23 111.3(10) . .
N10 C24 C25 115.3(12) . .
C23 C24 C25 129.5(12) . .
C21 C22 C23 126.8(13) . .
C21 C22 N9 126.1(11) . .
C23 C22 N9 107.1(10) . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N16 N15 C37 110.0(13) . .
N16 N15 Ag2 126.3(11) . 5_755
C37 N15 Ag2 123.6(10) . 5_755
C17 C18 C19 110.0(12) . .
C17 C18 C13 120.3(11) . .
C19 C18 C13 129.5(11) . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 H26A 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C27 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C34 N14 N13 113.4(9) . .
C34 N14 H14A 123.3 . .
N13 N14 H14A 123.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N13 2.256(14) .
Ag1 N9 2.306(12) .
Ag1 N5 2.346(11) .
Ag1 N1 2.389(10) .
Ag2 N3 2.134(10) .
Ag2 N15 2.174(12) 5_754
Ag3 N11 2.101(11) .
Ag3 N7 2.134(10) 5_655
N10 C24 1.182(15) .
N10 N9 1.389(15) .
N10 H10D 0.8600 .
N2 N1 1.347(15) .
N2 C4 1.370(18) .
N2 H2A 0.8600 .
N12 C29 1.255(18) .
N12 N11 1.332(19) .
N12 H12A 0.8600 .
C23 C24 1.398(9) .
C23 C22 1.406(9) .
C23 C28 1.512(9) .
N1 C2 1.231(16) .
C29 C28 1.392(9) .
C29 C30 1.492(18) .
N9 C22 1.437(17) .
C4 C3 1.395(9) .
C4 C5 1.43(2) .
C2 C3 1.408(9) .
C2 C1 1.42(2) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C28 C27 1.399(9) .
C27 N11 1.206(18) .
C27 C26 1.519(10) .
C11 C12 1.58(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C3 C8 1.523(9) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
S1 O2 1.38(5) .
S1 O1 1.477(10) 2_655
S1 O1 1.477(10) 3_665
S1 O1 1.477(10) .
S2 O4 1.419(11) 2_645
S2 O4 1.419(11) 3_765
S2 O4 1.419(11) .
S2 O3 1.58(3) .
N13 C32 1.382(11) .
N13 N14 1.389(10) .
N4 C9 1.331(16) .
N4 N3 1.382(18) .
N4 H4A 0.8600 .
C32 C33 1.382(9) .
C32 C31 1.491(19) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
N6 C14 1.332(9) .
N6 N5 1.377(8) .
N6 H6D 0.8600 .
C12 N5 1.345(9) .
C12 C13 1.411(9) .
C14 C13 1.369(9) .
C14 C15 1.502(9) .
C13 C18 1.481(16) .
C9 C8 1.406(9) .
C9 C10 1.493(9) .
C38 C39 1.33(2) .
C38 C33 1.462(18) .
C38 C37 1.49(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C7 N3 1.291(17) .
C7 C8 1.406(9) .
C7 C6 1.510(9) .
C33 C34 1.381(9) .
N16 N15 1.275(19) .
N16 C39 1.334(19) .
N16 H16D 0.8600 .
N8 C19 1.374(17) .
N8 N7 1.375(16) .
N8 H8A 0.8600 .
C40 C39 1.51(2) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
N7 C17 1.40(2) .
N7 Ag3 2.134(10) 5_654
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C20 C19 1.501(9) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C16 C17 1.37(2) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C19 C18 1.388(9) .
C17 C18 1.374(9) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C37 N15 1.45(2) .
C37 C36 1.489(10) .
C35 C34 1.530(18) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C34 N14 1.382(10) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C24 C25 1.563(18) .
C22 C21 1.386(18) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N15 Ag2 2.174(12) 5_755
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
N14 H14A 0.8600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.008 0.313 871 487 ' '
2 -0.009 -0.008 0.813 871 487 ' '
3 0.333 0.667 0.037 380 247 ' '
