#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/40/4334068.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_4334068
loop_
_publ_author_name
'Daniel J. Hutchinson'
'Lyall R. Hanton'
'Stephen C. Moratti'
_publ_contact_author             'Hanton, Lyall R.'
_publ_contact_author_email       lhanton@Chemistry.otago.ac.nz
_publ_section_title
;
 Influence of Terminal Acryloyl Arms on the Coordination Chemistry of a
 Ditopic Pyrimidine-Hydrazone Ligand: Comparison of Pb(II), Zn(II),
 Cu(II), and Ag(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2716
_journal_page_last               2728
_journal_paper_doi               10.1021/ic3027978
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C30 H28 Ag3.50 F9 N8 O14 S3'
_chemical_formula_sum            'C30 H28 Ag3.5 F9 N8 O14 S3'
_chemical_formula_weight         1369.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                104.351(4)
_cell_angle_beta                 94.273(4)
_cell_angle_gamma                96.468(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7250(9)
_cell_length_b                   13.5150(11)
_cell_length_c                   16.5799(13)
_cell_measurement_reflns_used    7457
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.26
_cell_volume                     2514.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24608
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       rod
_exptl_crystal_F_000             1339
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.210
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7908
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0901P)²+11.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1649
_reflns_number_gt                6327
_reflns_number_total             7908
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic3027978_si_001_1.cif
_cod_data_source_block           Complex_8(sdjh963)
_cod_original_cell_volume        2514.8(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H28 Ag3.50 F9 N8 O14 S3'
_cod_database_code               4334068
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
C1 C 0.8608(11) 0.7158(9) 0.0678(6) 0.067(3) Uani 1 1 d .
H1A H 0.9288 0.7613 0.0856 0.081 Uiso 1 1 calc R
H1B H 0.8285 0.6806 0.1040 0.081 Uiso 1 1 calc R
C2 C 0.8104(8) 0.7012(7) -0.0086(5) 0.041(2) Uani 1 1 d .
H2 H 0.7424 0.6557 -0.0262 0.049 Uiso 1 1 calc R
C3 C 0.8612(8) 0.7569(7) -0.0670(5) 0.035(2) Uani 1 1 d .
C4 C 0.8430(7) 0.7838(6) -0.2009(5) 0.0322(18) Uani 1 1 d .
H4A H 0.9205 0.7680 -0.2096 0.039 Uiso 1 1 calc R
H4B H 0.8461 0.8580 -0.1810 0.039 Uiso 1 1 calc R
C5 C 0.7647(7) 0.7441(6) -0.2809(5) 0.0294(18) Uani 1 1 d .
C6 C 0.6865(7) 0.6541(6) -0.2984(5) 0.0329(19) Uani 1 1 d .
H6 H 0.6791 0.6166 -0.2586 0.039 Uiso 1 1 calc R
C7 C 0.6190(7) 0.6202(6) -0.3758(6) 0.037(2) Uani 1 1 d .
H7 H 0.5648 0.5613 -0.3878 0.044 Uiso 1 1 calc R
C8 C 0.6354(7) 0.6765(6) -0.4335(5) 0.0329(18) Uani 1 1 d .
H8 H 0.5942 0.6544 -0.4863 0.039 Uiso 1 1 calc R
C9 C 0.7143(6) 0.7676(6) -0.4126(5) 0.0262(16) Uani 1 1 d .
C10 C 0.7274(6) 0.8254(6) -0.4743(5) 0.0263(16) Uani 1 1 d .
H10 H 0.6860 0.8028 -0.5271 0.032 Uiso 1 1 calc R
C11 C 0.7586(8) 0.9394(7) -0.5928(5) 0.040(2) Uani 1 1 d .
H11A H 0.7475 0.8656 -0.6124 0.060 Uiso 1 1 calc R
H11B H 0.8037 0.9683 -0.6296 0.060 Uiso 1 1 calc R
H11C H 0.6849 0.9641 -0.5921 0.060 Uiso 1 1 calc R
C12 C 0.8897(6) 1.0640(6) -0.4768(4) 0.0256(17) Uani 1 1 d .
C13 C 0.9105(6) 1.1303(6) -0.5267(5) 0.0259(16) Uani 1 1 d .
H13 H 0.8779 1.1138 -0.5820 0.031 Uiso 1 1 calc R
C14 C 0.9822(7) 1.2232(6) -0.4914(4) 0.0253(16) Uani 1 1 d .
C15 C 1.0056(7) 1.1768(6) -0.3665(5) 0.0302(18) Uani 1 1 d .
C16 C 1.0545(8) 1.2037(6) -0.2783(5) 0.0348(19) Uani 1 1 d .
H16A H 0.9946 1.2203 -0.2428 0.052 Uiso 1 1 calc R
H16B H 1.1133 1.2622 -0.2680 0.052 Uiso 1 1 calc R
H16C H 1.0875 1.1463 -0.2666 0.052 Uiso 1 1 calc R
C17 C 0.9547(7) 1.2753(6) -0.6233(5) 0.0285(17) Uani 1 1 d .
H17A H 1.0015 1.2357 -0.6604 0.043 Uiso 1 1 calc R
H17B H 0.9508 1.3403 -0.6363 0.043 Uiso 1 1 calc R
H17C H 0.8783 1.2383 -0.6298 0.043 Uiso 1 1 calc R
C18 C 1.1198(6) 1.4432(6) -0.5385(5) 0.0289(18) Uani 1 1 d .
H18 H 1.0938 1.4344 -0.5946 0.035 Uiso 1 1 calc R
C19 C 1.2029(7) 1.5344(6) -0.4928(5) 0.0292(17) Uani 1 1 d .
C20 C 1.2523(7) 1.6038(7) -0.5332(5) 0.037(2) Uani 1 1 d .
H20 H 1.2347 1.5936 -0.5905 0.044 Uiso 1 1 calc R
C21 C 1.3282(7) 1.6886(7) -0.4876(6) 0.039(2) Uani 1 1 d .
H21 H 1.3630 1.7353 -0.5141 0.047 Uiso 1 1 calc R
C22 C 1.3516(7) 1.7030(7) -0.4024(6) 0.036(2) Uani 1 1 d .
H22 H 1.4012 1.7601 -0.3705 0.043 Uiso 1 1 calc R
C23 C 1.2996(7) 1.6306(6) -0.3650(5) 0.0313(18) Uani 1 1 d .
C24 C 1.3077(8) 0.6435(7) -0.2719(5) 0.040(2) Uani 1 1 d .
H24A H 1.2404 0.6716 -0.2499 0.048 Uiso 1 1 calc R
H24B H 1.3096 0.5770 -0.2600 0.048 Uiso 1 1 calc R
C25 C 1.4221(8) 0.7373(8) -0.1491(6) 0.044(2) Uani 1 1 d .
C26 C 1.5330(9) 0.7981(10) -0.1138(6) 0.062(3) Uani 1 1 d .
H26 H 1.5830 0.8185 -0.1495 0.075 Uiso 1 1 calc R
C27 C 1.5643(11) 0.8247(13) -0.0329(8) 0.100(5) Uani 1 1 d .
H27A H 1.5150 0.8047 0.0033 0.120 Uiso 1 1 calc R
H27B H 1.6356 0.8635 -0.0118 0.120 Uiso 1 1 calc R
C28 C 0.9001(9) 0.4442(7) -0.1907(7) 0.050(3) Uani 1 1 d .
C29 C 1.3040(7) 0.9905(7) -0.1924(5) 0.0349(19) Uani 1 1 d .
C30 C 1.3534(13) 0.9528(11) 0.1385(7) 0.116(6) Uani 1 1 d D
N1 N 0.7767(5) 0.8002(5) -0.3367(4) 0.0254(14) Uani 1 1 d .
N2 N 0.8002(5) 0.9116(5) -0.4533(4) 0.0266(14) Uani 1 1 d .
N3 N 0.8193(6) 0.9707(5) -0.5077(4) 0.0293(15) Uani 1 1 d .
N4 N 0.9363(6) 1.0864(5) -0.3964(4) 0.0275(14) Uani 1 1 d .
N5 N 1.0300(6) 1.2460(5) -0.4113(4) 0.0282(14) Uani 1 1 d .
N6 N 1.0053(5) 1.2931(5) -0.5372(4) 0.0254(14) Uani 1 1 d .
N7 N 1.0849(5) 1.3780(5) -0.5003(4) 0.0280(15) Uani 1 1 d .
N8 N 1.2267(6) 1.5483(5) -0.4087(4) 0.0302(15) Uani 1 1 d .
O1 O 0.9521(5) 0.8136(4) -0.0510(3) 0.0304(12) Uani 1 1 d .
O2 O 0.7959(5) 0.7335(5) -0.1402(3) 0.0349(13) Uani 1 1 d .
O3 O 1.4097(5) 0.7114(5) -0.2326(4) 0.0400(14) Uani 1 1 d .
O4 O 1.3471(5) 0.7095(6) -0.1098(4) 0.0540(18) Uani 1 1 d .
O11 O 1.1140(5) 0.4644(4) -0.2092(3) 0.0368(13) Uani 1 1 d .
O12 O 1.0416(6) 0.5947(5) -0.1063(4) 0.0583(18) Uani 1 1 d .
O13 O 0.9969(6) 0.5834(6) -0.2526(5) 0.061(2) Uani 1 1 d .
O23 O 1.1527(5) 0.8382(4) -0.1880(3) 0.0343(13) Uani 1 1 d .
O21 O 1.0950(4) 0.9621(4) -0.2599(3) 0.0323(12) Uani 1 1 d .
O22 O 1.1287(5) 1.0099(5) -0.1077(3) 0.0417(15) Uani 1 1 d .
O31 O 1.1737(10) 0.9732(6) 0.0825(5) 0.105(4) Uani 1 1 d .
O32 O 1.1920(6) 0.7951(5) 0.0699(4) 0.0437(15) Uani 1 1 d .
O33 O 1.1576(12) 0.9037(7) 0.1982(6) 0.148(6) Uani 1 1 d .
F11 F 0.9129(5) 0.3868(5) -0.1382(4) 0.0683(18) Uani 1 1 d .
F12 F 0.8725(6) 0.3780(5) -0.2675(4) 0.0746(18) Uani 1 1 d .
F13 F 0.8093(5) 0.4947(5) -0.1742(4) 0.0655(17) Uani 1 1 d .
F23 F 1.3716(4) 0.9740(4) -0.1297(3) 0.0510(13) Uani 1 1 d .
F22 F 1.3201(4) 1.0891(4) -0.1901(4) 0.0510(13) Uani 1 1 d .
F21 F 1.3376(4) 0.9387(4) -0.2634(3) 0.0497(13) Uani 1 1 d .
F32 F 1.3674(8) 1.0295(6) 0.2085(8) 0.133(4) Uani 1 1 d D
F33 F 1.4177(5) 0.8880(7) 0.1531(4) 0.086(2) Uani 1 1 d D
F31 F 1.3846(9) 0.9486(9) 0.0617(6) 0.136(4) Uani 1 1 d D
S1 S 1.0260(2) 0.53024(16) -0.19111(14) 0.0407(5) Uani 1 1 d .
S2 S 1.15367(16) 0.94623(14) -0.18526(11) 0.0255(4) Uani 1 1 d .
S3 S 1.19892(17) 0.89930(16) 0.12277(12) 0.0321(5) Uani 1 1 d .
Ag1 Ag 0.89523(5) 0.96476(4) -0.31270(3) 0.02762(18) Uani 1 1 d .
Ag2 Ag 1.15622(6) 1.40511(5) -0.35493(4) 0.03406(19) Uani 1 1 d .
Ag3 Ag 1.15233(6) 0.76336(5) -0.07488(4) 0.03371(19) Uani 1 1 d .
Ag4 Ag 1.0000 1.0000 0.0000 0.0475(3) Uani 1 2 d S
O5 O 1.334(4) 1.348(3) -0.300(3) 0.43(2) Uani 1 1 d U
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'
F F 0.0171 0.0103 '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
C2 C1 H1A 120.0 . .
C2 C1 H1B 120.0 . .
H1A C1 H1B 120.0 . .
C1 C2 C3 120.5(9) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
O1 C3 O2 124.4(7) . .
O1 C3 C2 124.3(8) . .
O2 C3 C2 111.2(8) . .
O2 C4 C5 107.2(6) . .
O2 C4 H4A 110.3 . .
C5 C4 H4A 110.3 . .
O2 C4 H4B 110.3 . .
C5 C4 H4B 110.3 . .
H4A C4 H4B 108.5 . .
N1 C5 C6 121.4(7) . .
N1 C5 C4 115.2(7) . .
C6 C5 C4 123.4(7) . .
C5 C6 C7 120.0(7) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 117.9(8) . .
C8 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
C7 C8 C9 120.0(8) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
N1 C9 C8 121.0(7) . .
N1 C9 C10 120.7(7) . .
C8 C9 C10 118.3(7) . .
N2 C10 C9 117.5(7) . .
N2 C10 H10 121.2 . .
C9 C10 H10 121.2 . .
N3 C11 H11A 109.5 . .
N3 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N3 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 C13 122.1(7) . .
N4 C12 N3 117.1(6) . .
C13 C12 N3 120.8(7) . .
C12 C13 C14 117.7(7) . .
C12 C13 H13 121.1 . .
C14 C13 H13 121.1 . .
N5 C14 N6 118.6(7) . .
N5 C14 C13 120.7(6) . .
N6 C14 C13 120.7(7) . .
N4 C15 N5 124.3(7) . .
N4 C15 C16 117.9(7) . .
N5 C15 C16 117.8(7) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N6 C17 H17A 109.5 . .
N6 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N6 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N7 C18 C19 118.9(7) . .
N7 C18 H18 120.5 . .
C19 C18 H18 120.5 . .
N8 C19 C20 121.2(8) . .
N8 C19 C18 117.1(6) . .
C20 C19 C18 121.6(7) . .
C19 C20 C21 119.5(8) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C22 C21 C20 119.3(8) . .
C22 C21 H21 120.4 . .
C20 C21 H21 120.4 . .
C21 C22 C23 118.8(9) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
N8 C23 C22 122.2(8) . .
N8 C23 C24 113.6(7) . 1_565
C22 C23 C24 123.8(8) . 1_565
O3 C24 C23 109.7(7) . 1_545
O3 C24 H24A 109.7 . .
C23 C24 H24A 109.7 1_545 .
O3 C24 H24B 109.7 . .
C23 C24 H24B 109.7 1_545 .
H24A C24 H24B 108.2 . .
O4 C25 O3 121.3(9) . .
O4 C25 C26 126.0(9) . .
O3 C25 C26 112.7(8) . .
C27 C26 C25 121.5(12) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 H27A 120.0 . .
C26 C27 H27B 120.0 . .
H27A C27 H27B 120.0 . .
F11 C28 F13 109.5(8) . .
F11 C28 F12 106.1(8) . .
F13 C28 F12 106.5(9) . .
F11 C28 S1 113.4(8) . .
F13 C28 S1 111.3(6) . .
F12 C28 S1 109.7(7) . .
F22 C29 F21 107.9(7) . .
F22 C29 F23 109.2(7) . .
F21 C29 F23 107.4(7) . .
F22 C29 S2 111.6(6) . .
F21 C29 S2 110.4(6) . .
F23 C29 S2 110.2(6) . .
F33 C30 F32 105.5(10) . .
F33 C30 F31 95.0(10) . .
F32 C30 F31 131.7(15) . .
F33 C30 S3 111.9(10) . .
F32 C30 S3 106.2(8) . .
F31 C30 S3 105.6(10) . .
C5 N1 C9 119.6(7) . .
C5 N1 Ag1 125.7(5) . .
C9 N1 Ag1 114.6(5) . .
C10 N2 N3 121.8(6) . .
C10 N2 Ag1 117.7(5) . .
N3 N2 Ag1 120.6(5) . .
N2 N3 C12 116.9(6) . .
N2 N3 C11 120.4(6) . .
C12 N3 C11 122.4(6) . .
C15 N4 C12 117.2(6) . .
C15 N4 Ag1 122.9(5) . .
C12 N4 Ag1 120.0(5) . .
C14 N5 C15 118.0(7) . .
C14 N5 Ag2 119.2(5) . .
C15 N5 Ag2 122.8(5) . .
C14 N6 N7 116.9(6) . .
C14 N6 C17 121.9(7) . .
N7 N6 C17 121.1(6) . .
C18 N7 N6 122.6(7) . .
C18 N7 Ag2 118.9(6) . .
N6 N7 Ag2 118.5(4) . .
C23 N8 C19 119.0(7) . .
C23 N8 Ag2 124.6(5) . .
C19 N8 Ag2 115.6(5) . .
C3 O1 Ag4 132.6(5) . .
C3 O1 Ag3 127.1(5) . .
Ag4 O1 Ag3 100.1(2) . .
C3 O2 C4 113.7(6) . .
C25 O3 C24 116.0(7) . .
C25 O4 Ag3 134.8(6) . .
S1 O11 Ag2 118.7(3) . 1_545
S1 O12 Ag3 119.9(4) . .
S2 O23 Ag3 127.4(3) . .
S2 O21 Ag1 136.4(3) . .
S2 O22 Ag4 138.4(4) . .
S3 O31 Ag4 134.3(7) . .
S3 O32 Ag3 120.0(3) . .
S3 O33 Ag1 137.1(6) . 2_775
O13 S1 O11 116.1(4) . .
O13 S1 O12 113.8(5) . .
O11 S1 O12 113.2(4) . .
O13 S1 C28 105.4(5) . .
O11 S1 C28 104.1(4) . .
O12 S1 C28 102.3(5) . .
O22 S2 O21 115.7(4) . .
O22 S2 O23 115.2(3) . .
O21 S2 O23 112.8(3) . .
O22 S2 C29 104.3(4) . .
O21 S2 C29 102.9(3) . .
O23 S2 C29 103.8(4) . .
O33 S3 O31 117.7(8) . .
O33 S3 O32 113.5(5) . .
O31 S3 O32 115.9(4) . .
O33 S3 C30 110.1(7) . .
O31 S3 C30 90.4(6) . .
O32 S3 C30 105.8(5) . .
N2 Ag1 N1 69.3(2) . .
N2 Ag1 O33 125.8(4) . 2_775
N1 Ag1 O33 113.4(2) . 2_775
N2 Ag1 N4 65.4(2) . .
N1 Ag1 N4 134.7(2) . .
O33 Ag1 N4 92.8(3) 2_775 .
N2 Ag1 O21 130.53(19) . .
N1 Ag1 O21 113.00(19) . .
O33 Ag1 O21 99.5(4) 2_775 .
N4 Ag1 O21 97.11(19) . .
N5 Ag2 N8 134.9(2) . .
N5 Ag2 N7 66.4(2) . .
N8 Ag2 N7 68.5(2) . .
N5 Ag2 O11 105.05(19) . 1_565
N8 Ag2 O11 111.2(2) . 1_565
N7 Ag2 O11 145.48(19) . 1_565
N5 Ag2 O5 103.1(10) . .
N8 Ag2 O5 104.3(10) . .
N7 Ag2 O5 126.8(10) . .
O11 Ag2 O5 87.5(10) 1_565 .
O32 Ag3 O23 144.7(2) . .
O32 Ag3 O12 100.1(2) . .
O23 Ag3 O12 114.0(2) . .
O32 Ag3 O4 95.9(2) . .
O23 Ag3 O4 87.9(2) . .
O12 Ag3 O4 98.6(2) . .
O32 Ag3 O1 88.21(19) . .
O23 Ag3 O1 89.11(18) . .
O12 Ag3 O1 80.2(2) . .
O4 Ag3 O1 175.91(19) . .
O1 Ag4 O1 180.000(1) 2_775 .
O1 Ag4 O22 92.93(19) 2_775 2_775
O1 Ag4 O22 87.07(19) . 2_775
O1 Ag4 O22 87.07(19) 2_775 .
O1 Ag4 O22 92.93(19) . .
O22 Ag4 O22 180.0(3) 2_775 .
O1 Ag4 O31 88.7(2) 2_775 2_775
O1 Ag4 O41 91.3(2) . 2_775
O22 Ag4 O31 85.0(3) 2_775 2_775
O22 Ag4 O31 95.0(3) . 2_775
O1 Ag4 O31 91.3(2) 2_775 .
O1 Ag4 O31 88.7(2) . .
O22 Ag4 O31 95.0(3) 2_775 .
O22 Ag4 O31 85.0(3) . .
O31 Ag4 O31 180.0(4) 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.317(14) .
C1 H1A 0.9300 .
C1 H1B 0.9300 .
C2 C3 1.484(11) .
C2 H2 0.9300 .
C3 O1 1.211(10) .
C3 O2 1.333(10) .
C4 O2 1.456(9) .
C4 C5 1.499(12) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N1 1.339(9) .
C5 C6 1.392(12) .
C6 C7 1.400(12) .
C6 H6 0.9300 .
C7 C8 1.373(11) .
C7 H7 0.9300 .
C8 C9 1.406(11) .
C8 H8 0.9300 .
C9 N1 1.352(10) .
C9 C10 1.440(10) .
C10 N2 1.319(10) .
C10 H10 0.9300 .
C11 N3 1.472(10) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 N4 1.349(10) .
C12 C13 1.376(10) .
C12 N3 1.385(10) .
C13 C14 1.396(11) .
C13 H13 0.9300 .
C14 N5 1.348(10) .
C14 N6 1.368(9) .
C15 N4 1.347(10) .
C15 N5 1.351(9) .
C15 C16 1.471(11) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N6 1.455(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 N7 1.257(9) .
C18 C19 1.483(12) .
C18 H18 0.9300 .
C19 N8 1.363(10) .
C19 C20 1.381(11) .
C20 C21 1.385(13) .
C20 H20 0.9300 .
C21 C22 1.378(12) .
C21 H21 0.9300 .
C22 C23 1.391(11) .
C22 H22 0.9300 .
C23 N8 1.337(11) .
C23 C24 1.504(11) 1_565
C24 O3 1.428(11) .
C24 C23 1.504(11) 1_545
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 O4 1.213(11) .
C25 O3 1.334(10) .
C25 C26 1.455(15) .
C26 C27 1.312(16) .
C26 H26 0.9300 .
C27 H27A 0.9300 .
C27 H27B 0.9300 .
C28 F11 1.312(11) .
C28 F13 1.337(10) .
C28 F12 1.355(12) .
C28 S1 1.775(10) .
C29 F22 1.316(10) .
C29 F21 1.325(10) .
C29 F23 1.338(10) .
C29 S2 1.818(8) .
C30 F33 1.273(9) .
C30 F32 1.337(9) .
C30 F31 1.341(9) .
C30 S3 1.847(15) .
N1 Ag1 2.412(6) .
N2 N3 1.359(8) .
N2 Ag1 2.407(6) .
N4 Ag1 2.432(6) .
N5 Ag2 2.402(7) .
N6 N7 1.375(9) .
N7 Ag2 2.415(6) .
N8 Ag2 2.414(6) .
O1 Ag4 2.435(5) .
O1 Ag3 2.548(5) .
O4 Ag3 2.538(6) .
O11 S1 1.438(6) .
O11 Ag2 2.456(5) 1_545
O12 S1 1.445(7) .
O12 Ag3 2.408(7) .
O13 S1 1.427(7) .
O23 S2 1.448(6) .
O23 Ag3 2.341(5) .
O21 S2 1.446(5) .
O21 Ag1 2.445(5) .
O22 S2 1.430(6) .
O22 Ag4 2.441(5) .
O31 S3 1.378(7) .
O31 Ag4 2.479(9) .
O32 S3 1.453(6) .
O32 Ag3 2.333(6) .
O33 S3 1.365(8) .
O33 Ag1 2.428(8) 2_775
Ag1 O33 2.428(8) 2_775
Ag2 O11 2.456(5) 1_565
Ag2 O5 2.49(4) .
Ag4 O1 2.435(5) 2_775
Ag4 O22 2.441(5) 2_775
Ag4 O31 2.479(9) 2_775
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 0.500 0.529 1.029 595 144 ' '
