#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/87/4328712.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_4328712
loop_
_publ_author_name
'Jin-Cheng Wu'
'Liang Zhao'
'De-Xian Wang'
'Mei-Xiang Wang'
_publ_section_title
;
 Structural Diversity in Coordination Self-Assembled Networks of a
 Multimodal Ligand Azacalix[4]pyrazine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3860
_journal_page_last               3867
_journal_paper_doi               10.1021/ic3000679
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C24.5 H26.5 Ag1.5 F4.5 N13.5 O5.5 S1.5'
_chemical_formula_weight         893.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.535(6)
_cell_length_b                   14.067(3)
_cell_length_c                   18.359(4)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     6555(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26388
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     732
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+87.6116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                6689
_reflns_number_total             7384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3000679_si_002_2.cif
_cod_data_source_block           1
_cod_original_cell_volume        6555(2)
_cod_original_formula_sum
'C24.50 H26.50 Ag1.50 F4.50 N13.50 O5.50 S1.50'
_cod_database_code               4328712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.46948(5) 0.2500 0.0472(2) Uani 1 2 d SU . .
Ag2 Ag 0.220079(19) 0.47771(3) 0.18137(3) 0.03378(15) Uani 1 1 d U . .
S2 S 0.17645(15) 0.5000(3) -0.0438(2) 0.0336(8) Uani 0.526(6) 1 d PU A 1
F4 F 0.1221(4) 0.4774(8) -0.1951(6) 0.061(3) Uiso 0.526(6) 1 d PU A 1
F5 F 0.0751(4) 0.4815(8) -0.1268(6) 0.062(2) Uani 0.526(6) 1 d PU A 1
F6 F 0.1195(4) 0.3577(6) -0.1277(6) 0.061(2) Uani 0.526(6) 1 d PU A 1
O6 O 0.1708(4) 0.5998(7) -0.0535(7) 0.045(2) Uani 0.526(6) 1 d PU A 1
C22 C 0.1214(6) 0.4520(10) -0.1280(8) 0.043(2) Uani 0.526(6) 1 d PU A 1
S2' S 0.17187(16) 0.4540(4) -0.0435(2) 0.0354(9) Uani 0.474(6) 1 d PU A 2
F4' F 0.1348(4) 0.5247(8) -0.1870(5) 0.053(2) Uani 0.474(6) 1 d PU A 2
F5' F 0.0873(4) 0.5525(7) -0.1184(6) 0.054(2) Uani 0.474(6) 1 d PU A 2
F6' F 0.1598(4) 0.6282(7) -0.0918(7) 0.051(2) Uani 0.474(6) 1 d PU A 2
O6' O 0.1431(5) 0.3676(7) -0.0774(8) 0.048(2) Uani 0.474(6) 1 d PU A 2
C22' C 0.1365(6) 0.5438(10) -0.1141(9) 0.041(2) Uani 0.474(6) 1 d PU A 2
S1 S 0.51712(14) 0.7443(2) 0.2424(2) 0.0446(8) Uani 0.50 1 d PU B -1
C21 C 0.4725(7) 0.8206(12) 0.2689(12) 0.058(3) Uani 0.50 1 d PU B -1
O1 O 0.5677(5) 0.7621(9) 0.3011(8) 0.058(3) Uani 0.50 1 d PU B -1
O2 O 0.5348(7) 0.7879(15) 0.1716(11) 0.075(4) Uani 0.50 1 d PU B -1
F1 F 0.4230(5) 0.8060(9) 0.2165(9) 0.082(3) Uani 0.50 1 d PU B -1
F2 F 0.4836(4) 0.9105(6) 0.2690(6) 0.063(2) Uani 0.50 1 d PU B -1
F3 F 0.4888(6) 0.7922(14) 0.3416(10) 0.090(4) Uani 0.50 1 d PU B -1
O1W O 0.2719(2) 0.4707(4) 0.3513(4) 0.0661(17) Uani 1 1 d U . .
H1 H 0.3047 0.4707 0.3766 0.099 Uiso 1 1 d R . .
H2 H 0.2671 0.5024 0.3867 0.099 Uiso 1 1 d R . .
O3 O 0.5000 0.6501(6) 0.2500 0.080(2) Uani 1 2 d SU . .
O4 O 0.22265(19) 0.4588(4) -0.0478(3) 0.0486(11) Uani 1 1 d U . .
O5 O 0.1665(2) 0.4722(4) 0.0248(3) 0.0537(12) Uani 1 1 d U . .
N1 N 0.34817(19) 0.3067(3) 0.3055(3) 0.0285(10) Uani 1 1 d U . .
C1 C 0.3620(2) 0.2617(4) 0.3744(3) 0.0279(11) Uani 1 1 d U . .
C2 C 0.3437(2) 0.1694(4) 0.3788(4) 0.0335(12) Uani 1 1 d U . .
H2A H 0.3534 0.1390 0.4287 0.040 Uiso 1 1 calc R . .
N2 N 0.3130(2) 0.1246(3) 0.3138(3) 0.0313(10) Uani 1 1 d U . .
C3 C 0.2986(2) 0.1687(4) 0.2442(4) 0.0309(12) Uani 1 1 d U . .
H3A H 0.2768 0.1371 0.1972 0.037 Uiso 1 1 calc R . .
C4 C 0.3159(2) 0.2615(4) 0.2406(3) 0.0273(11) Uani 1 1 d U . .
N3 N 0.3003(2) 0.3134(4) 0.1720(3) 0.0303(10) Uani 1 1 d U . .
C5 C 0.2684(3) 0.2743(5) 0.0945(4) 0.0367(14) Uani 1 1 d U . .
H5A H 0.2384 0.2396 0.0977 0.055 Uiso 1 1 calc R . .
H5B H 0.2898 0.2308 0.0777 0.055 Uiso 1 1 calc R . .
H5C H 0.2555 0.3261 0.0561 0.055 Uiso 1 1 calc R . .
N4 N 0.30244(19) 0.4808(3) 0.1680(3) 0.0277(10) Uani 1 1 d U B .
C6 C 0.3284(2) 0.3988(4) 0.1738(3) 0.0283(11) Uani 1 1 d U . .
C7 C 0.3807(2) 0.3960(4) 0.1835(4) 0.0323(12) Uani 1 1 d U B .
H7A H 0.3975 0.3361 0.1876 0.039 Uiso 1 1 calc R . .
N5 N 0.4079(2) 0.4744(4) 0.1871(3) 0.0338(11) Uani 1 1 d U . .
C8 C 0.3823(2) 0.5560(5) 0.1798(4) 0.0337(12) Uani 1 1 d U B .
H8A H 0.4004 0.6138 0.1804 0.040 Uiso 1 1 calc R . .
C9 C 0.3301(2) 0.5599(4) 0.1713(3) 0.0298(11) Uani 1 1 d U . .
N6 N 0.3053(2) 0.6486(4) 0.1686(3) 0.0332(11) Uani 1 1 d U B .
C10 C 0.2738(3) 0.6898(5) 0.0907(4) 0.0407(15) Uani 1 1 d U . .
H10C H 0.2408 0.7153 0.0913 0.061 Uiso 1 1 calc R B .
H10B H 0.2658 0.6404 0.0501 0.061 Uiso 1 1 calc R . .
H10A H 0.2938 0.7410 0.0790 0.061 Uiso 1 1 calc R . .
N7 N 0.3517(2) 0.6531(3) 0.3023(3) 0.0302(10) Uani 1 1 d U B .
C11 C 0.3205(2) 0.6996(4) 0.2368(4) 0.0301(11) Uani 1 1 d U . .
C12 C 0.3028(2) 0.7918(4) 0.2415(4) 0.0322(12) Uani 1 1 d U B .
H12A H 0.2808 0.8238 0.1948 0.039 Uiso 1 1 calc R . .
N8 N 0.3169(2) 0.8345(3) 0.3111(3) 0.0317(10) Uani 1 1 d U . .
C13 C 0.3488(3) 0.7893(4) 0.3768(4) 0.0337(12) Uani 1 1 d U B .
H13A H 0.3593 0.8196 0.4268 0.040 Uiso 1 1 calc R . .
C14 C 0.3661(2) 0.6977(4) 0.3708(4) 0.0303(11) Uani 1 1 d U . .
N9 N 0.3990(2) 0.6468(4) 0.4376(3) 0.0333(11) Uani 1 1 d U B .
C15 C 0.3988(4) 0.6662(6) 0.5147(4) 0.054(2) Uani 1 1 d U . .
H15C H 0.4143 0.7289 0.5327 0.082 Uiso 1 1 calc R B .
H15B H 0.4194 0.6176 0.5521 0.082 Uiso 1 1 calc R . .
H15A H 0.3624 0.6653 0.5116 0.082 Uiso 1 1 calc R . .
N10 N 0.39746(19) 0.4797(3) 0.4411(3) 0.0276(10) Uani 1 1 d U B .
C16 C 0.4178(2) 0.5580(4) 0.4239(3) 0.0295(11) Uani 1 1 d U . .
C17 C 0.4559(2) 0.5549(4) 0.3918(4) 0.0327(12) Uani 1 1 d U B .
H17A H 0.4693 0.6129 0.3805 0.039 Uiso 1 1 calc R . .
N11 N 0.4742(2) 0.4730(4) 0.3764(3) 0.0352(11) Uani 1 1 d U . .
C18 C 0.4547(2) 0.3945(4) 0.3945(4) 0.0339(12) Uani 1 1 d U B .
H18A H 0.4674 0.3345 0.3858 0.041 Uiso 1 1 calc R . .
C19 C 0.4162(2) 0.3976(4) 0.4258(3) 0.0286(11) Uani 1 1 d U . .
N12 N 0.3945(2) 0.3121(4) 0.4400(3) 0.0328(11) Uani 1 1 d U B .
C20 C 0.4032(4) 0.2848(6) 0.5192(4) 0.068(3) Uani 1 1 d U . .
H20C H 0.4275 0.2307 0.5349 0.103 Uiso 1 1 calc R B .
H20B H 0.3695 0.2666 0.5220 0.103 Uiso 1 1 calc R . .
H20A H 0.4184 0.3383 0.5549 0.103 Uiso 1 1 calc R . .
C23 C 0.4368(7) 0.9743(12) 0.4039(10) 0.133(5) Uani 1 1 d U . .
H23A H 0.4034 0.9807 0.4108 0.200 Uiso 1 1 calc R . .
H23B H 0.4616 0.9371 0.4477 0.200 Uiso 1 1 calc R . .
H23C H 0.4307 0.9420 0.3538 0.200 Uiso 1 1 calc R . .
C24 C 0.4604(7) 1.0753(15) 0.4031(11) 0.138(5) Uani 1 1 d U . .
N13 N 0.4898(7) 1.1505(12) 0.4286(11) 0.170(5) Uani 1 1 d U . .
N14 N 0.5000 0.2927(7) 0.2500 0.072(3) Uani 1 2 d SDU . .
C25 C 0.5000 0.2131(8) 0.2500 0.101(4) Uani 1 2 d SDU B .
C26 C 0.5000 0.1122(8) 0.2500 0.170(7) Uani 1 2 d SRDU . .
H26A H 0.4948 0.0890 0.2968 0.254 Uiso 0.50 1 calc PR B .
H26B H 0.5338 0.0890 0.2510 0.254 Uiso 0.50 1 calc PR B .
H26C H 0.4714 0.0890 0.2022 0.254 Uiso 0.50 1 calc PR B .
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
N5 Ag1 N5 176.6(3) . 2_655
N5 Ag1 N14 91.69(13) . .
N5 Ag1 N14 91.69(13) 2_655 .
N5 Ag1 O3 88.31(13) . .
N5 Ag1 O3 88.31(13) 2_655 .
N14 Ag1 O3 180.000(1) . .
N2 Ag2 N8 127.18(18) 4 4_545
N2 Ag2 N4 113.60(17) 4 .
N8 Ag2 N4 119.22(17) 4_545 .
O6 S2 O4 117.0(6) . .
O6 S2 O5 109.2(6) . .
O4 S2 O5 114.2(4) . .
O6 S2 C22 104.3(7) . .
O4 S2 C22 105.8(6) . .
O5 S2 C22 105.2(6) . .
F4 C22 F6 107.2(12) . .
F4 C22 F5 107.1(12) . .
F6 C22 F5 105.7(12) . .
F4 C22 S2 113.0(11) . .
F6 C22 S2 112.8(10) . .
F5 C22 S2 110.7(10) . .
O5 S2' O4 120.4(5) . .
O5 S2' O6' 108.7(6) . .
O4 S2' O6' 113.4(6) . .
O5 S2' C22' 108.3(6) . .
O4 S2' C22' 101.2(6) . .
O6' S2' C22' 103.0(7) . .
F5' C22' F6' 107.0(12) . .
F5' C22' F4' 108.4(12) . .
F6' C22' F4' 108.0(12) . .
F5' C22' S2' 111.2(10) . .
F6' C22' S2' 110.0(11) . .
F4' C22' S2' 112.1(10) . .
O1 S1 O3 110.8(6) . .
O1 S1 O2 91.7(9) . .
O3 S1 O2 128.5(7) . .
O1 S1 C21 104.9(8) . .
O3 S1 C21 103.7(6) . .
O2 S1 C21 114.7(9) . .
F3 C21 F2 108.1(17) . .
F3 C21 F1 122.6(16) . .
F2 C21 F1 108.8(14) . .
F3 C21 S1 95.3(12) . .
F2 C21 S1 112.9(11) . .
F1 C21 S1 108.6(13) . .
H1 O1W H2 91.8 . .
S1 O3 S1 44.4(4) 2_655 .
S1 O3 Ag1 157.79(19) 2_655 .
S1 O3 Ag1 157.79(19) . .
S2 O4 S2' 26.69(18) . .
S2' O5 S2 27.1(2) . .
C1 N1 C4 117.8(5) . .
N1 C1 N12 115.7(5) . .
N1 C1 C2 121.1(5) . .
N12 C1 C2 123.2(5) . .
N2 C2 C1 120.3(6) . .
N2 C2 H2A 119.8 . .
C1 C2 H2A 119.8 . .
C2 N2 C3 119.3(5) . .
C2 N2 Ag2 121.5(4) . 4_545
C3 N2 Ag2 119.0(4) . 4_545
N2 C3 C4 119.9(6) . .
N2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
N1 C4 N3 115.3(5) . .
N1 C4 C3 121.5(5) . .
N3 C4 C3 123.2(5) . .
C4 N3 C6 117.0(5) . .
C4 N3 C5 123.3(5) . .
C6 N3 C5 117.3(5) . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C9 N4 C6 115.9(5) . .
C9 N4 Ag2 124.2(4) . .
C6 N4 Ag2 118.5(4) . .
N4 C6 C7 122.1(5) . .
N4 C6 N3 117.3(5) . .
C7 C6 N3 120.6(5) . .
N5 C7 C6 121.8(6) . .
N5 C7 H7A 119.1 . .
C6 C7 H7A 119.1 . .
C7 N5 C8 116.6(5) . .
C7 N5 Ag1 119.0(4) . .
C8 N5 Ag1 120.4(4) . .
N5 C8 C9 122.2(6) . .
N5 C8 H8A 118.9 . .
C9 C8 H8A 118.9 . .
N4 C9 C8 121.4(5) . .
N4 C9 N6 118.2(5) . .
C8 C9 N6 120.3(6) . .
C11 N6 C9 117.4(5) . .
C11 N6 C10 122.7(5) . .
C9 N6 C10 118.4(5) . .
N6 C10 H10C 109.5 . .
N6 C10 H10B 109.5 . .
H10C C10 H10B 109.5 . .
N6 C10 H10A 109.5 . .
H10C C10 H10A 109.5 . .
H10B C10 H10A 109.5 . .
C14 N7 C11 118.1(5) . .
N7 C11 N6 115.3(5) . .
N7 C11 C12 120.9(6) . .
N6 C11 C12 123.7(6) . .
N8 C12 C11 120.0(6) . .
N8 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 N8 C13 119.8(5) . .
C12 N8 Ag2 119.1(4) . 4
C13 N8 Ag2 120.9(4) . 4
N8 C13 C14 119.4(6) . .
N8 C13 H13A 120.3 . .
C14 C13 H13A 120.3 . .
N7 C14 C13 121.9(6) . .
N7 C14 N9 116.2(5) . .
C13 C14 N9 121.8(5) . .
C14 N9 C16 116.9(5) . .
C14 N9 C15 120.8(5) . .
C16 N9 C15 118.9(5) . .
N9 C15 H15C 109.5 . .
N9 C15 H15B 109.5 . .
H15C C15 H15B 109.5 . .
N9 C15 H15A 109.5 . .
H15C C15 H15A 109.5 . .
H15B C15 H15A 109.5 . .
C16 N10 C19 115.7(5) . .
N10 C16 C17 122.1(5) . .
N10 C16 N9 118.4(5) . .
C17 C16 N9 119.5(5) . .
N11 C17 C16 121.8(6) . .
N11 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C18 N11 C17 116.5(5) . .
N11 C18 C19 121.7(6) . .
N11 C18 H18A 119.1 . .
C19 C18 H18A 119.1 . .
N10 C19 C18 122.1(5) . .
N10 C19 N12 118.1(5) . .
C18 C19 N12 119.7(5) . .
C1 N12 C19 116.9(5) . .
C1 N12 C20 122.9(5) . .
C19 N12 C20 120.0(5) . .
N12 C20 H20C 109.5 . .
N12 C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
N12 C20 H20A 109.5 . .
H20C C20 H20A 109.5 . .
H20B C20 H20A 109.5 . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N13 C24 C23 159(2) . .
C25 N14 Ag1 180.000(1) . .
N14 C25 C26 180.000(3) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N5 2.344(5) .
Ag1 N5 2.344(5) 2_655
Ag1 N14 2.486(10) .
Ag1 O3 2.541(8) .
Ag2 N2 2.273(5) 4
Ag2 N8 2.286(5) 4_545
Ag2 N4 2.374(5) .
S2 O6 1.416(12) .
S2 O4 1.426(6) .
S2 O5 1.444(6) .
S2 C22 1.824(15) .
F4 C22 1.291(17) .
F5 C22 1.347(16) .
F6 C22 1.327(16) .
S2' O5 1.344(7) .
S2' O4 1.432(6) .
S2' O6' 1.452(13) .
S2' C22' 1.800(15) .
F4' C22' 1.349(18) .
F5' C22' 1.331(17) .
F6' C22' 1.336(17) .
S1 O1 1.415(13) .
S1 O3 1.431(8) .
S1 O2 1.672(19) .
S1 C21 1.833(17) .
C21 F3 1.30(2) .
C21 F2 1.300(18) .
C21 F1 1.35(2) .
O1W H1 0.8400 .
O1W H2 0.8401 .
O3 S1 1.431(8) 2_655
N1 C1 1.331(7) .
N1 C4 1.339(7) .
C1 N12 1.384(7) .
C1 C2 1.407(8) .
C2 N2 1.325(8) .
C2 H2A 0.9500 .
N2 C3 1.335(8) .
N2 Ag2 2.273(5) 4_545
C3 C4 1.400(8) .
C3 H3A 0.9500 .
C4 N3 1.373(7) .
N3 C6 1.421(7) .
N3 C5 1.459(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
N4 C9 1.338(8) .
N4 C6 1.338(7) .
C6 C7 1.383(8) .
C7 N5 1.320(8) .
C7 H7A 0.9500 .
N5 C8 1.327(8) .
C8 C9 1.385(9) .
C8 H8A 0.9500 .
C9 N6 1.414(7) .
N6 C11 1.362(8) .
N6 C10 1.473(8) .
C10 H10C 0.9800 .
C10 H10B 0.9800 .
C10 H10A 0.9800 .
N7 C14 1.321(8) .
N7 C11 1.346(8) .
C11 C12 1.400(8) .
C12 N8 1.326(8) .
C12 H12A 0.9500 .
N8 C13 1.344(8) .
N8 Ag2 2.286(5) 4
C13 C14 1.394(8) .
C13 H13A 0.9500 .
C14 N9 1.405(8) .
N9 C16 1.411(7) .
N9 C15 1.445(8) .
C15 H15C 0.9800 .
C15 H15B 0.9800 .
C15 H15A 0.9800 .
N10 C16 1.327(8) .
N10 C19 1.339(7) .
C16 C17 1.390(9) .
C17 N11 1.331(8) .
C17 H17A 0.9500 .
N11 C18 1.324(8) .
C18 C19 1.388(9) .
C18 H18A 0.9500 .
C19 N12 1.412(7) .
N12 C20 1.432(9) .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C20 H20A 0.9800 .
C23 C24 1.56(2) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 N13 1.30(2) .
N14 C25 1.120(9) .
C25 C26 1.4199 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
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_4
O6 S2 C22 F4 59.7(12) . .
O4 S2 C22 F4 -64.2(11) . .
O5 S2 C22 F4 174.7(10) . .
O6 S2 C22 F6 -178.5(11) . .
O4 S2 C22 F6 57.6(12) . .
O5 S2 C22 F6 -63.6(11) . .
O6 S2 C22 F5 -60.3(11) . .
O4 S2 C22 F5 175.8(9) . .
O5 S2 C22 F5 54.6(11) . .
O5 S2' C22' F5' -51.4(12) . .
O4 S2' C22' F5' -178.8(10) . .
O6' S2' C22' F5' 63.7(12) . .
O5 S2' C22' F6' 67.0(12) . .
O4 S2' C22' F6' -60.5(11) . .
O6' S2' C22' F6' -178.0(11) . .
O5 S2' C22' F4' -172.9(10) . .
O4 S2' C22' F4' 59.6(11) . .
O6' S2' C22' F4' -57.9(12) . .
O1 S1 C21 F3 -51.5(14) . .
O3 S1 C21 F3 64.8(12) . .
O2 S1 C21 F3 -150.4(11) . .
O1 S1 C21 F2 60.7(15) . .
O3 S1 C21 F2 177.0(12) . .
O2 S1 C21 F2 -38.2(17) . .
O1 S1 C21 F1 -178.5(13) . .
O3 S1 C21 F1 -62.3(13) . .
O2 S1 C21 F1 82.5(14) . .
O1 S1 O3 S1 115.3(8) . 2_655
O2 S1 O3 S1 -134.8(10) . 2_655
C21 S1 O3 S1 3.2(7) . 2_655
O1 S1 O3 Ag1 -64.7(8) . .
O2 S1 O3 Ag1 45.2(10) . .
C21 S1 O3 Ag1 -176.8(7) . .
N5 Ag1 O3 S1 40.8(4) . 2_655
N5 Ag1 O3 S1 -139.2(4) 2_655 2_655
N14 Ag1 O3 S1 14(100) . 2_655
N5 Ag1 O3 S1 -139.2(4) . .
N5 Ag1 O3 S1 40.8(4) 2_655 .
N14 Ag1 O3 S1 -166(100) . .
O6 S2 O4 S2' -172.2(9) . .
O5 S2 O4 S2' 58.5(6) . .
C22 S2 O4 S2' -56.7(7) . .
O5 S2' O4 S2 -75.5(7) . .
O6' S2' O4 S2 153.4(9) . .
C22' S2' O4 S2 43.7(7) . .
O4 S2' O5 S2 70.6(7) . .
O6' S2' O5 S2 -156.2(9) . .
C22' S2' O5 S2 -44.9(7) . .
O6 S2 O5 S2' 163.2(8) . .
O4 S2 O5 S2' -63.7(6) . .
C22 S2 O5 S2' 51.8(7) . .
C4 N1 C1 N12 -178.7(5) . .
C4 N1 C1 C2 0.4(9) . .
N1 C1 C2 N2 1.4(9) . .
N12 C1 C2 N2 -179.5(6) . .
C1 C2 N2 C3 -1.4(9) . .
C1 C2 N2 Ag2 -177.6(4) . 4_545
C2 N2 C3 C4 -0.3(9) . .
Ag2 N2 C3 C4 176.0(4) 4_545 .
C1 N1 C4 N3 176.1(5) . .
C1 N1 C4 C3 -2.1(8) . .
N2 C3 C4 N1 2.1(9) . .
N2 C3 C4 N3 -175.9(6) . .
N1 C4 N3 C6 13.5(8) . .
C3 C4 N3 C6 -168.3(6) . .
N1 C4 N3 C5 175.5(5) . .
C3 C4 N3 C5 -6.3(9) . .
N2 Ag2 N4 C9 6.7(5) 4 .
N8 Ag2 N4 C9 -172.8(4) 4_545 .
N2 Ag2 N4 C6 172.3(4) 4 .
N8 Ag2 N4 C6 -7.2(5) 4_545 .
C9 N4 C6 C7 0.7(8) . .
Ag2 N4 C6 C7 -166.1(4) . .
C9 N4 C6 N3 178.9(5) . .
Ag2 N4 C6 N3 12.2(7) . .
C4 N3 C6 N4 -111.6(6) . .
C5 N3 C6 N4 85.3(7) . .
C4 N3 C6 C7 66.7(7) . .
C5 N3 C6 C7 -96.4(7) . .
N4 C6 C7 N5 -0.3(9) . .
N3 C6 C7 N5 -178.6(5) . .
C6 C7 N5 C8 -1.0(9) . .
C6 C7 N5 Ag1 156.7(5) . .
N5 Ag1 N5 C7 -166.2(4) 2_655 .
N14 Ag1 N5 C7 13.8(4) . .
O3 Ag1 N5 C7 -166.2(4) . .
N5 Ag1 N5 C8 -9.4(4) 2_655 .
N14 Ag1 N5 C8 170.6(4) . .
O3 Ag1 N5 C8 -9.4(4) . .
C7 N5 C8 C9 2.0(9) . .
Ag1 N5 C8 C9 -155.4(5) . .
C6 N4 C9 C8 0.3(8) . .
Ag2 N4 C9 C8 166.2(4) . .
C6 N4 C9 N6 -177.5(5) . .
Ag2 N4 C9 N6 -11.6(7) . .
N5 C8 C9 N4 -1.7(9) . .
N5 C8 C9 N6 176.1(6) . .
N4 C9 N6 C11 107.0(7) . .
C8 C9 N6 C11 -70.9(8) . .
N4 C9 N6 C10 -86.2(7) . .
C8 C9 N6 C10 96.0(7) . .
C14 N7 C11 N6 -177.5(6) . .
C14 N7 C11 C12 -1.4(9) . .
C9 N6 C11 N7 -10.0(8) . .
C10 N6 C11 N7 -176.2(6) . .
C9 N6 C11 C12 174.1(6) . .
C10 N6 C11 C12 7.9(10) . .
N7 C11 C12 N8 0.1(9) . .
N6 C11 C12 N8 175.8(6) . .
C11 C12 N8 C13 1.0(9) . .
C11 C12 N8 Ag2 -173.0(4) . 4
C12 N8 C13 C14 -0.6(9) . .
Ag2 N8 C13 C14 173.2(4) 4 .
C11 N7 C14 C13 1.8(9) . .
C11 N7 C14 N9 -179.6(5) . .
N8 C13 C14 N7 -0.8(10) . .
N8 C13 C14 N9 -179.3(6) . .
N7 C14 N9 C16 6.6(8) . .
C13 C14 N9 C16 -174.7(6) . .
N7 C14 N9 C15 -152.4(7) . .
C13 C14 N9 C15 26.3(10) . .
C19 N10 C16 C17 0.3(8) . .
C19 N10 C16 N9 179.1(5) . .
C14 N9 C16 N10 -106.8(6) . .
C15 N9 C16 N10 52.6(8) . .
C14 N9 C16 C17 72.0(8) . .
C15 N9 C16 C17 -128.6(7) . .
N10 C16 C17 N11 0.0(10) . .
N9 C16 C17 N11 -178.7(6) . .
C16 C17 N11 C18 -1.0(9) . .
C17 N11 C18 C19 1.7(9) . .
C16 N10 C19 C18 0.4(8) . .
C16 N10 C19 N12 -177.5(5) . .
N11 C18 C19 N10 -1.4(10) . .
N11 C18 C19 N12 176.4(6) . .
N1 C1 N12 C19 -10.2(8) . .
C2 C1 N12 C19 170.6(6) . .
N1 C1 N12 C20 165.0(7) . .
C2 C1 N12 C20 -14.2(10) . .
N10 C19 N12 C1 107.7(6) . .
C18 C19 N12 C1 -70.2(8) . .
N10 C19 N12 C20 -67.7(9) . .
C18 C19 N12 C20 114.4(8) . .
N5 Ag1 N14 C25 153(100) . .
N5 Ag1 N14 C25 -27(100) 2_655 .
O3 Ag1 N14 C25 0(100) . .
Ag1 N14 C25 C26 0(100) . .
