#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/23/7022326.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_7022326
loop_
_publ_author_name
'Sun, Di'
'Zhang, Liangliang'
'Lu, Haifeng'
'Feng, Shengyu'
'Sun, Daofeng'
_publ_section_title
;
 Bright-yellow to orange-red thermochromic luminescence of an AgI6-ZnII2
 heterometallic aggregate.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3528
_journal_page_last               3532
_journal_paper_doi               10.1039/c2dt32375c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C60 H42 Ag6 N10 O16 S6 Zn2, 2(C2 H6 O), 2(H2 O), 2(H4 N),'
_chemical_formula_sum            'C64 H66 Ag6 N12 O20 S6 Zn2'
_chemical_formula_weight         2293.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7760(10)
_cell_angle_beta                 108.0400(10)
_cell_angle_gamma                115.4130(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6846(4)
_cell_length_b                   12.8260(4)
_cell_length_c                   13.7071(5)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.837
_cell_measurement_theta_min      2.244
_cell_volume                     1853.59(11)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0629
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16091
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    2.435
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_correction_T_min  0.7928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.620
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.252
_refine_ls_extinction_coef       0.0029(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   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0490
_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)+(0.0503P)²+21.8337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                4713
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32375c.txt
_cod_data_source_block           p
_cod_database_code               7022326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.39691(7) 0.52329(6) 0.61081(5) 0.0283(2) Uani 1 1 d .
Ag2 Ag 0.39246(6) 0.59907(6) 0.41410(5) 0.0275(2) Uani 1 1 d .
Ag3 Ag 0.34250(7) 0.31207(7) 0.44807(6) 0.0305(2) Uani 1 1 d .
Zn1 Zn -0.14387(10) 0.14357(10) 0.08224(9) 0.0288(3) Uani 1 1 d .
S1 S 0.4871(2) 0.4006(2) 0.69905(17) 0.0245(5) Uani 1 1 d .
S2 S 0.5523(2) 0.7387(2) 0.65813(17) 0.0230(5) Uani 1 1 d .
S3 S 0.2056(2) 0.3978(2) 0.36351(17) 0.0228(5) Uani 1 1 d .
C1 C 0.1869(9) 0.0942(9) 0.5396(7) 0.032(2) Uani 1 1 d .
H1 H 0.1320 0.0610 0.4670 0.039 Uiso 1 1 calc R
C2 C 0.1625(9) 0.0260(9) 0.6102(8) 0.032(2) Uani 1 1 d .
H2 H 0.0944 -0.0532 0.5873 0.038 Uiso 1 1 calc R
C3 C 0.2406(9) 0.0772(9) 0.7150(8) 0.034(2) Uani 1 1 d .
H3 H 0.2275 0.0316 0.7654 0.040 Uiso 1 1 calc R
C4 C 0.3383(9) 0.1938(8) 0.7495(7) 0.027(2) Uani 1 1 d .
C5 C 0.3618(9) 0.2584(8) 0.6688(7) 0.025(2) Uani 1 1 d .
C6 C 0.41297(15) 0.24578(14) 0.86811(12) 0.032(2) Uani 1 1 d .
C7 C 0.93380(15) 1.03228(14) 0.74639(12) 0.061(4) Uani 1 1 d R
H7A H 0.8474 0.9836 0.6916 0.074 Uiso 1 1 calc R
H7B H 0.9828 0.9903 0.7428 0.074 Uiso 1 1 calc R
C8 C 0.99629(15) 1.15419(14) 0.72338(12) 0.056(3) Uani 1 1 d R
H8A H 0.9991 1.1432 0.6528 0.083 Uiso 1 1 calc R
H8B H 1.0825 1.2020 0.7767 0.083 Uiso 1 1 calc R
H8C H 0.9473 1.1954 0.7259 0.083 Uiso 1 1 calc R
C11 C 0.33605(15) 0.82406(14) 0.44458(12) 0.026(2) Uani 1 1 d R
H11 H 0.2840 0.7929 0.3712 0.032 Uiso 1 1 calc R
C12 C 0.34466(15) 0.92614(14) 0.49699(12) 0.033(2) Uani 1 1 d R
H12 H 0.2957 0.9610 0.4623 0.039 Uiso 1 1 calc R
C13 C 0.42687(15) 0.97520(14) 0.60131(12) 0.036(2) Uani 1 1 d R
H13 H 0.4365 1.0462 0.6393 0.043 Uiso 1 1 calc R
C14 C 0.49555(15) 0.92220(14) 0.65135(12) 0.028(2) Uani 1 1 d R
C15 C 0.47338(15) 0.81500(14) 0.59148(12) 0.0165(17) Uani 1 1 d R
C16 C 0.59507(15) 0.98093(14) 0.76239(12) 0.041(3) Uani 1 1 d R
C21 C 0.11273(15) 0.43032(14) 0.60733(12) 0.028(2) Uani 1 1 d R
H21 H 0.1570 0.4655 0.6814 0.034 Uiso 1 1 calc R
C22 C -0.01553(15) 0.37674(14) 0.56905(12) 0.036(2) Uani 1 1 d R
H22 H -0.0588 0.3763 0.6146 0.044 Uiso 1 1 calc R
C23 C -0.08072(15) 0.32318(14) 0.46246(12) 0.040(3) Uani 1 1 d R
H23 H -0.1705 0.2836 0.4336 0.048 Uiso 1 1 calc R
C24 C -0.01431(15) 0.32689(14) 0.39577(12) 0.026(2) Uani 1 1 d R
C25 C 0.11876(15) 0.38717(14) 0.44467(12) 0.026(2) Uani 1 1 d R
C26 C -0.08409(15) 0.27211(14) 0.27806(12) 0.030(2) Uani 1 1 d R
C30 C -0.28262(15) 0.24729(14) -0.07105(12) 0.029(2) Uani 1 1 d R
H30 H -0.3546 0.1989 -0.0567 0.035 Uiso 1 1 calc R
C31 C -0.29334(15) 0.31854(14) -0.14260(12) 0.041(3) Uani 1 1 d R
H31 H -0.3711 0.3191 -0.1744 0.049 Uiso 1 1 calc R
C32 C -0.19302(15) 0.38585(14) -0.16573(12) 0.032(2) Uani 1 1 d R
H32 H -0.2010 0.4316 -0.2159 0.039 Uiso 1 1 calc R
C33 C -0.07658(15) 0.38857(14) -0.11587(12) 0.030(2) Uani 1 1 d R
C34 C 0.03382(15) 0.45747(14) -0.13519(12) 0.034(2) Uani 1 1 d R
H34 H 0.0308 0.5059 -0.1837 0.040 Uiso 1 1 calc R
C35 C 0.14361(15) 0.45562(14) -0.08583(12) 0.035(2) Uani 1 1 d R
H35 H 0.2164 0.5027 -0.0997 0.042 Uiso 1 1 calc R
C36 C 0.14974(15) 0.38199(14) -0.01222(12) 0.029(2) Uani 1 1 d R
C37 C 0.26070(15) 0.37906(14) 0.04443(12) 0.041(3) Uani 1 1 d R
H37 H 0.3365 0.4257 0.0345 0.049 Uiso 1 1 calc R
C38 C 0.25921(15) 0.30884(14) 0.11390(12) 0.033(2) Uani 1 1 d R
H38 H 0.3338 0.3056 0.1522 0.039 Uiso 1 1 calc R
C39 C 0.15039(15) 0.24348(14) 0.12804(12) 0.026(2) Uani 1 1 d R
H39 H 0.1523 0.1960 0.1775 0.031 Uiso 1 1 calc R
C40 C 0.04231(15) 0.31180(14) 0.00825(12) 0.025(2) Uani 1 1 d R
C41 C -0.07383(15) 0.31372(14) -0.04601(12) 0.030(2) Uani 1 1 d R
N1 N 0.28353(15) 0.20427(14) 0.56765(12) 0.0274(18) Uani 1 1 d R
N2 N 0.39627(15) 0.76616(14) 0.49043(12) 0.0213(16) Uani 1 1 d R
N3 N 0.18136(15) 0.43743(14) 0.54900(12) 0.0239(16) Uani 1 1 d R
N4 N 0.04126(15) 0.24158(14) 0.07720(12) 0.0298(18) Uani 1 1 d R
N5 N -0.17483(15) 0.24574(14) -0.02292(12) 0.0297(18) Uani 1 1 d R
N6 N 0.59598(15) 0.24645(14) 0.13809(12) 0.044(2) Uani 1 1 d R
H6A H 0.6060 0.2267 0.0783 0.053 Uiso 1 1 d R
H6B H 0.5749 0.3051 0.1359 0.053 Uiso 1 1 d R
H6C H 0.5351 0.1829 0.1470 0.053 Uiso 1 1 d R
H6D H 0.6712 0.2712 0.1909 0.053 Uiso 1 1 d R
O1 O 0.4557(8) 0.3531(6) 0.9067(5) 0.0409(18) Uani 1 1 d .
O1W O -0.1685(10) -0.0227(8) 0.0235(8) 0.072(3) Uani 1 1 d .
H1WA H -0.1224 -0.0395 0.0721 0.086 Uiso 1 1 d R
H1WB H -0.1461 -0.0211 -0.0290 0.086 Uiso 1 1 d R
O2 O 0.4240(7) 0.1724(6) 0.9212(5) 0.0370(17) Uani 1 1 d .
O2W O -0.3435(6) 0.0558(6) 0.0499(6) 0.0399(18) Uani 1 1 d .
H2WA H -0.3602 0.0026 0.0842 0.048 Uiso 1 1 d R
H2WB H -0.3848 0.0239 -0.0162 0.048 Uiso 1 1 d R
O3 O 0.7054(7) 1.0434(9) 0.7724(7) 0.069(3) Uani 1 1 d .
O3W O 0.5785(8) 0.4490(7) 0.1260(6) 0.050(2) Uani 1 1 d .
H3WA H 0.5417 0.4295 0.0589 0.060 Uiso 1 1 d R
H3WB H 0.5746 0.5136 0.1280 0.060 Uiso 1 1 d R
O4 O 0.5554(9) 0.9647(7) 0.8363(6) 0.059(2) Uani 1 1 d .
O5 O -0.1438(7) 0.3176(6) 0.2271(5) 0.0368(17) Uani 1 1 d .
O6 O -0.0806(6) 0.1798(6) 0.2402(5) 0.0305(15) Uani 1 1 d .
O7 O 0.9276(9) 1.0439(9) 0.8462(7) 0.069(3) Uani 1 1 d .
H7 H 0.8681 1.0581 0.8436 0.103 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'
Zn Zn 0.2839 1.4301 '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
N3 Ag1 S2 127.85(7) . .
N3 Ag1 S1 114.84(7) . .
S2 Ag1 S1 113.66(8) . .
N3 Ag1 Ag2 89.95(5) . .
S2 Ag1 Ag2 71.65(5) . .
S1 Ag1 Ag2 131.33(6) . .
N3 Ag1 Ag3 83.47(5) . .
S2 Ag1 Ag3 131.71(6) . .
S1 Ag1 Ag3 69.43(6) . .
Ag2 Ag1 Ag3 73.04(3) . .
N2 Ag2 S3 122.05(7) . .
N2 Ag2 S1 123.59(7) . 2_666
S3 Ag2 S1 108.86(8) . 2_666
N2 Ag2 Ag3 90.76(5) . 2_666
S3 Ag2 Ag3 130.70(6) . 2_666
S1 Ag2 Ag3 71.44(5) 2_666 2_666
N2 Ag2 Ag1 87.82(5) . .
S3 Ag2 Ag1 73.33(5) . .
S1 Ag2 Ag1 131.46(6) 2_666 .
Ag3 Ag2 Ag1 72.35(3) 2_666 .
N1 Ag3 S2 121.38(7) . 2_666
N1 Ag3 S3 115.30(7) . .
S2 Ag3 S3 116.02(8) 2_666 .
N1 Ag3 Ag2 88.66(5) . 2_666
S2 Ag3 Ag2 71.87(5) 2_666 2_666
S3 Ag3 Ag2 137.31(6) . 2_666
N1 Ag3 Ag1 84.09(5) . .
S2 Ag3 Ag1 138.33(6) 2_666 .
S3 Ag3 Ag1 71.51(6) . .
Ag2 Ag3 Ag1 76.94(3) 2_666 .
O6 Zn1 O1W 109.3(3) . .
O6 Zn1 N5 131.5(2) . .
O1W Zn1 N5 119.1(3) . .
O6 Zn1 O2W 97.9(3) . .
O1W Zn1 O2W 86.8(3) . .
N5 Zn1 O2W 88.45(19) . .
O6 Zn1 N4 94.83(19) . .
O1W Zn1 N4 95.0(3) . .
N5 Zn1 N4 78.32(7) . .
O2W Zn1 N4 165.8(2) . .
C5 S1 Ag2 108.9(3) . 2_666
C5 S1 Ag1 106.7(3) . .
Ag2 S1 Ag1 96.17(8) 2_666 .
C15 S2 Ag3 109.61(11) . 2_666
C15 S2 Ag1 108.47(11) . .
Ag3 S2 Ag1 88.57(8) 2_666 .
C25 S3 Ag3 102.88(11) . .
C25 S3 Ag2 111.95(12) . .
Ag3 S3 Ag2 91.23(7) . .
N1 C1 C2 123.5(8) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C3 C2 C1 117.2(9) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 121.8(9) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C3 C4 C5 117.5(8) . .
C3 C4 C6 117.9(8) . .
C5 C4 C6 124.6(7) . .
N1 C5 C4 118.2(8) . .
N1 C5 S1 119.1(5) . .
C4 C5 S1 122.8(7) . .
O1 C6 O2 124.5(4) . .
O1 C6 C4 119.8(5) . .
O2 C6 C4 115.7(5) . .
O7 C7 C8 111.3(4) . .
O7 C7 H7A 109.4 . .
C8 C7 H7A 109.4 . .
O7 C7 H7B 109.4 . .
C8 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C11 C12 124.4 . .
N2 C11 H11 117.8 . .
C12 C11 H11 117.8 . .
C13 C12 C11 117.4 . .
C13 C12 H12 121.3 . .
C11 C12 H12 121.3 . .
C12 C13 C14 120.6 . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C13 C14 C15 116.7 . .
C13 C14 C16 121.3 . .
C15 C14 C16 122.0 . .
N2 C15 C14 124.2 . .
N2 C15 S2 118.43(9) . .
C14 C15 S2 117.32(9) . .
O3 C16 O4 126.2(6) . .
O3 C16 C14 117.9(4) . .
O4 C16 C14 115.9(4) . .
N3 C21 C22 125.1 . .
N3 C21 H21 117.5 . .
C22 C21 H21 117.5 . .
C21 C22 C23 118.0 . .
C21 C22 H22 121.0 . .
C23 C22 H22 121.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 116.6 . .
C25 C24 C26 122.6 . .
C23 C24 C26 120.8 . .
N3 C25 C24 122.9 . .
N3 C25 S3 119.06(9) . .
C24 C25 S3 118.03(8) . .
O5 C26 O6 125.5(5) . .
O5 C26 C24 117.1(3) . .
O6 C26 C24 117.3(3) . .
N5 C30 C31 122.1 . .
N5 C30 H30 119.0 . .
C31 C30 H30 119.0 . .
C32 C31 C30 119.8 . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 120.2 . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C41 116.5 . .
C32 C33 C34 123.8 . .
C41 C33 C34 119.6 . .
C35 C34 C33 121.4 . .
C35 C34 H34 119.3 . .
C33 C34 H34 119.3 . .
C34 C35 C36 120.0 . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C37 C36 C40 116.6 . .
C37 C36 C35 123.1 . .
C40 C36 C35 120.2 . .
C38 C37 C36 119.6 . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 119.6 . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
N4 C39 C38 124.4 . .
N4 C39 H39 117.8 . .
C38 C39 H39 117.8 . .
N4 C40 C36 123.6 . .
N4 C40 C41 117.5 . .
C36 C40 C41 118.9 . .
N5 C41 C33 123.2 . .
N5 C41 C40 117.0 . .
C33 C41 C40 119.7 . .
C1 N1 C5 121.6(6) . .
C1 N1 Ag3 124.2(4) . .
C5 N1 Ag3 114.0(4) . .
C15 N2 C11 116.5 . .
C15 N2 Ag2 115.2 . .
C11 N2 Ag2 128.2 . .
C21 N3 C25 117.4 . .
C21 N3 Ag1 126.1 . .
C25 N3 Ag1 116.5 . .
C39 N4 C40 116.3 . .
C39 N4 Zn1 131.6 . .
C40 N4 Zn1 112.1 . .
C30 N5 C41 118.0 . .
C30 N5 Zn1 126.96(6) . .
C41 N5 Zn1 114.96(6) . .
H6A N6 H6B 110.6 . .
H6A N6 H6C 110.6 . .
H6B N6 H6C 108.8 . .
H6A N6 H6D 105.5 . .
H6B N6 H6D 110.7 . .
H6C N6 H6D 110.6 . .
Zn1 O1W H1WA 108.5 . .
Zn1 O1W H1WB 109.4 . .
H1WA O1W H1WB 109.4 . .
Zn1 O2W H2WA 109.5 . .
Zn1 O2W H2WB 109.4 . .
H2WA O2W H2WB 109.8 . .
H3WA O3W H3WB 89.5 . .
C26 O6 Zn1 110.8(4) . .
C7 O7 H7 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.2874(18) .
Ag1 S2 2.485(2) .
Ag1 S1 2.501(2) .
Ag1 Ag2 2.9338(10) .
Ag1 Ag3 3.0375(10) .
Ag2 N2 2.2796(18) .
Ag2 S3 2.489(2) .
Ag2 S1 2.490(2) 2_666
Ag2 Ag3 2.9308(10) 2_666
Ag3 N1 2.3253(18) .
Ag3 S2 2.472(2) 2_666
Ag3 S3 2.485(2) .
Ag3 Ag2 2.9308(10) 2_666
Zn1 O6 1.997(6) .
Zn1 O1W 2.070(9) .
Zn1 N5 2.0868(19) .
Zn1 O2W 2.157(7) .
Zn1 N4 2.163(2) .
S1 C5 1.733(10) .
S1 Ag2 2.490(2) 2_666
S2 C15 1.794(3) .
S2 Ag3 2.472(2) 2_666
S3 C25 1.767(3) .
C1 N1 1.333(10) .
C1 C2 1.374(14) .
C1 H1 0.9500 .
C2 C3 1.371(14) .
C2 H2 0.9500 .
C3 C4 1.387(13) .
C3 H3 0.9500 .
C4 C5 1.464(12) .
C4 C6 1.520(9) .
C5 N1 1.336(9) .
C6 O1 1.236(7) .
C6 O2 1.264(7) .
C7 O7 1.394(9) .
C7 C8 1.5316 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C11 N2 1.3406 .
C11 C12 1.3836 .
C11 H11 0.9500 .
C12 C13 1.3753 .
C12 H12 0.9500 .
C13 C14 1.3811 .
C13 H13 0.9500 .
C14 C15 1.4072 .
C14 C16 1.5101 .
C15 N2 1.3260 .
C16 O3 1.232(9) .
C16 O4 1.259(9) .
C21 N3 1.3344 .
C21 C22 1.3587 .
C21 H21 0.9500 .
C22 C23 1.3738 .
C22 H22 0.9500 .
C23 C24 1.4133 .
C23 H23 0.9500 .
C24 C25 1.4103 .
C24 C26 1.5078 .
C25 N3 1.3398 .
C26 O5 1.233(6) .
C26 O6 1.277(7) .
C30 N5 1.3311 .
C30 C31 1.4102 .
C30 H30 0.9500 .
C31 C32 1.3482 .
C31 H31 0.9500 .
C32 C33 1.4059 .
C32 H32 0.9500 .
C33 C41 1.4146 .
C33 C34 1.4208 .
C34 C35 1.3584 .
C34 H34 0.9500 .
C35 C36 1.4454 .
C35 H35 0.9500 .
C36 C37 1.3995 .
C36 C40 1.4043 .
C37 C38 1.3629 .
C37 H37 0.9500 .
C38 C39 1.3584 .
C38 H38 0.9500 .
C39 N4 1.3316 .
C39 H39 0.9500 .
C40 N4 1.3579 .
C40 C41 1.4421 .
C41 N5 1.3565 .
N6 H6A 0.9000 .
N6 H6B 0.9000 .
N6 H6C 0.9001 .
N6 H6D 0.9000 .
O1W H1WA 0.8501 .
O1W H1WB 0.8500 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
O7 H7 0.8400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O3 0.84 1.91 2.681(13) 152.6 .
O3W H3WB O1 0.85 1.97 2.802(10) 165.5 2_666
O1W H1WA O7 0.85 2.40 3.165(14) 149.2 2_666
O3W H3WA O1 0.85 1.96 2.796(10) 168.2 1_554
O2W H2WA O2 0.85 2.02 2.765(9) 146.1 2_556
O2W H2WB O4 0.85 1.88 2.721(10) 168.7 1_444
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168347911
