#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:39:39 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228901 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/16/7231633.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_7231633
loop_
_publ_author_name
'Wang, Fu-Rong'
'Li, Zi-Yan'
'Wei, Dong-Hui'
'Niu, Yun-Yin'
'Hou, Hong-Wei'
'Wu, Ben-Lai'
_publ_section_title
;
 The conformational behavior of multivalent tris(imidazolium)cyclophanes
 in the hybrids with metal (pseudo)halides or polyoxometalates
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7184
_journal_paper_doi               10.1039/C8CE01372A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety
'Ag C4 N4 S4, C33 H39 N6, 0.5(C4 H6 N2), 2(H2 O)'
_chemical_formula_sum            'C39 H46 Ag N11 O2 S4'
_chemical_formula_weight         936.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-01-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7409(5)
_cell_length_b                   17.1057(3)
_cell_length_c                   11.6678(2)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8310
_cell_measurement_theta_min      4.3400
_cell_volume                     4139.59(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00  -61.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00   -6.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -77.0000  -60.0000 148

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   -5.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -19.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   43.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -37.0000  -60.0000 136

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00   86.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00   73.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00  104.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   25.00   54.00   0.5000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00  103.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 132

#__ type_ start__ end____ width___ exp.time_
 10 omega   89.00  167.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 156

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   85.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
 12 omega   44.00   71.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 54

#__ type_ start__ end____ width___ exp.time_
 13 omega   37.00   91.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 108

#__ type_ start__ end____ width___ exp.time_
 14 omega   67.00  124.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -120.0000 114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0169638000
_diffrn_orient_matrix_UB_12      0.0009720000
_diffrn_orient_matrix_UB_13      -0.1284986000
_diffrn_orient_matrix_UB_21      -0.0714538000
_diffrn_orient_matrix_UB_22      -0.0142576000
_diffrn_orient_matrix_UB_23      -0.0298836000
_diffrn_orient_matrix_UB_31      -0.0116208000
_diffrn_orient_matrix_UB_32      0.0888681000
_diffrn_orient_matrix_UB_33      -0.0034806000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10590
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.349
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.196
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.3233
_exptl_crystal_size_mid          0.1313
_exptl_crystal_size_min          0.0211
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0876P)²+10.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3347
_reflns_number_total             3902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce01372a2.cif
_cod_data_source_block           nyy2018011503
_cod_depositor_comments
'Adding full bibliography for 7231632--7231641.cif.'
_cod_original_cell_volume        4139.61(14)
_cod_database_code               7231633
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C39H46O2N11S4Ag1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H16A(0.5)
 H16B(0.5) H19A(0.5) H19B(0.5) H19C(0.5) H27A(0.5) H27B(0.5) H27C(0.5)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C16(H16A,H16B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.38616(4) 0.66311(4) 0.0000 0.0652(3) Uani 1 2 d S T P . .
C1 C 0.5165(4) 0.7923(6) 0.0000 0.067(2) Uani 1 2 d S T P . .
C2 C 0.3378(4) 0.4704(4) 0.0000 0.0520(18) Uani 1 2 d S T P . .
C3 C 0.3053(3) 0.6423(5) 0.2194(8) 0.082(2) Uani 1 1 d . U . . .
N1 N 0.5236(5) 0.8594(5) 0.0000 0.096(3) Uani 1 2 d S T P . .
N2 N 0.2899(4) 0.4374(4) 0.0000 0.075(2) Uani 1 2 d S T P . .
N3 N 0.2893(4) 0.5770(5) 0.2744(7) 0.100(2) Uani 1 1 d . . . . .
S1 S 0.50953(12) 0.69545(15) 0.0000 0.0737(7) Uani 1 2 d S T P . .
S2 S 0.40947(11) 0.51266(13) 0.0000 0.0605(5) Uani 1 2 d S T P . .
S3 S 0.32143(13) 0.71751(15) 0.1742(2) 0.1003(7) Uani 1 1 d . . . . .
C4 C 0.5339(3) 0.1040(4) 0.5000 0.0430(15) Uani 1 2 d S T P . .
C5 C 0.5009(3) 0.1040(3) 0.6047(4) 0.0457(11) Uani 1 1 d . . . . .
C6 C 0.4336(3) 0.1011(3) 0.6032(5) 0.0475(12) Uani 1 1 d . . . . .
C7 C 0.3991(4) 0.1006(4) 0.5000 0.0480(17) Uani 1 2 d S T P . .
C8 C 0.6068(4) 0.1089(4) 0.5000 0.0542(19) Uani 1 2 d S T P . .
H8A H 0.6239 0.0829 0.5674 0.065 Uiso 0.5 1 calc R . . . .
H8B H 0.6239 0.0829 0.4326 0.065 Uiso 0.5 1 calc R . . . .
C9 C 0.5373(3) 0.1113(4) 0.7165(6) 0.0668(16) Uani 1 1 d . . . . .
H9A H 0.5154 0.1475 0.7658 0.100 Uiso 1 1 calc GR . . . .
H9B H 0.5802 0.1298 0.7016 0.100 Uiso 1 1 calc GR . . . .
H9C H 0.5395 0.0611 0.7532 0.100 Uiso 1 1 calc GR . . . .
C10 C 0.3976(3) 0.1038(3) 0.7154(5) 0.0583(15) Uani 1 1 d . . . . .
H10A H 0.3587 0.0728 0.7091 0.070 Uiso 1 1 calc R . . . .
H10B H 0.4242 0.0812 0.7752 0.070 Uiso 1 1 calc R . . . .
C11 C 0.3258(4) 0.1037(6) 0.5000 0.072(3) Uani 1 2 d S T P . .
H11A H 0.3091 0.0577 0.5366 0.108 Uiso 0.5 1 calc GR . . A -1
H11B H 0.3105 0.1061 0.4225 0.108 Uiso 0.5 1 calc GR . . A -1
H11C H 0.3117 0.1493 0.5409 0.108 Uiso 0.5 1 calc GR . . A -1
C12 C 0.5257(3) 0.4018(3) 0.5000 0.0394(15) Uani 1 2 d S T P . .
C13 C 0.4924(2) 0.4005(3) 0.6047(4) 0.0425(11) Uani 1 1 d . . . . .
C14 C 0.4248(3) 0.3999(3) 0.6040(4) 0.0432(11) Uani 1 1 d . . . . .
C15 C 0.3906(3) 0.3984(4) 0.5000 0.0426(15) Uani 1 2 d S T P . .
C16 C 0.5983(4) 0.4007(4) 0.5000 0.0503(18) Uani 1 2 d S T P . .
H16A H 0.6141 0.4280 0.4328 0.060 Uiso 0.5 1 calc R . . . .
H16B H 0.6141 0.4280 0.5672 0.060 Uiso 0.5 1 calc R . . . .
C17 C 0.5290(3) 0.3964(4) 0.7156(5) 0.0612(15) Uani 1 1 d . . . . .
H17A H 0.5660 0.3633 0.7062 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.5016 0.3753 0.7743 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.5427 0.4479 0.7372 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.3885(3) 0.3942(3) 0.7158(5) 0.0526(13) Uani 1 1 d . . . . .
H18A H 0.4134 0.4186 0.7763 0.063 Uiso 1 1 calc R . . . .
H18B H 0.3479 0.4219 0.7093 0.063 Uiso 1 1 calc R . . . .
C19 C 0.3180(4) 0.3943(6) 0.5000 0.070(2) Uani 1 2 d S T P . .
H19A H 0.3039 0.3592 0.5591 0.105 Uiso 0.5 1 calc GR . . B -1
H19B H 0.3032 0.3756 0.4269 0.105 Uiso 0.5 1 calc GR . . B -1
H19C H 0.3005 0.4454 0.5140 0.105 Uiso 0.5 1 calc GR . . B -1
C20 C 0.6891(4) 0.2198(5) 0.5000 0.0541(19) Uani 1 2 d S T P . .
H20 H 0.7261 0.1890 0.5000 0.065 Uiso 1 2 calc RS T P . .
C21 C 0.6873(4) 0.2991(5) 0.5000 0.0560(19) Uani 1 2 d S T P . .
H21 H 0.7225 0.3328 0.5000 0.067 Uiso 1 2 calc RS T P . .
C22 C 0.5891(4) 0.2550(4) 0.5000 0.0534(19) Uani 1 2 d S T P . .
H22 H 0.5443 0.2532 0.5000 0.064 Uiso 1 2 calc RS T P . .
C23 C 0.3422(4) 0.2072(4) 0.8341(6) 0.073(2) Uani 1 1 d . . . . .
H23 H 0.3215 0.1745 0.8860 0.088 Uiso 1 1 calc R . . . .
C24 C 0.3397(4) 0.2862(4) 0.8318(7) 0.081(2) Uani 1 1 d . . . . .
H24 H 0.3165 0.3176 0.8822 0.097 Uiso 1 1 calc R . . . .
C25 C 0.4000(4) 0.2498(3) 0.6968(6) 0.0707(19) Uani 1 1 d . . . . .
H25 H 0.4277 0.2511 0.6340 0.085 Uiso 1 1 calc R . . . .
N4 N 0.6272(3) 0.1932(3) 0.5000 0.0449(14) Uani 1 2 d S T P . .
N5 N 0.6237(3) 0.3195(3) 0.5000 0.0411(13) Uani 1 2 d S T P . .
N6 N 0.38035(19) 0.1851(2) 0.7472(4) 0.0435(9) Uani 1 1 d . . . . .
N7 N 0.37599(19) 0.3116(2) 0.7457(4) 0.0423(9) Uani 1 1 d . . . . .
C26 C 0.1610(8) 0.4822(12) 0.5000 0.124(5) Uani 1 2 d S TU P . .
C27 C 0.1475(8) 0.4062(8) 0.5000 0.125(6) Uani 1 2 d S T P . .
H27A H 0.1702 0.3812 0.4385 0.187 Uiso 0.5 1 calc GR . . C -1
H27B H 0.1020 0.3990 0.4899 0.187 Uiso 0.5 1 calc GR . . C -1
H27C H 0.1606 0.3837 0.5717 0.187 Uiso 0.5 1 calc GR . . C -1
N8 N 0.1878(10) 0.5527(6) 0.5000 0.166(7) Uani 1 2 d S T P . .
O1 O 0.2119(4) 0.4437(5) 0.2234(7) 0.119(2) Uani 1 1 d . . . . .
H1A H 0.2274 0.4824 0.2598 0.179 Uiso 1 1 d G . . . .
H1B H 0.2152 0.4518 0.1518 0.179 Uiso 1 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 1 0 0.0201 -12.9965 1.0193 -0.0083 -0.2184 0.9144 0.2416
13 -1 0 0.0010 12.9965 -1.0193 0.0083 0.2184 -0.9144 -0.2416
-2 0 7 0.0675 -2.0187 -0.0099 6.9924 -0.9328 -0.0646 -0.0018
2 0 -7 0.0587 2.0187 0.0099 -6.9924 0.9328 0.0646 0.0018
-2 11 1 0.1588 -2.0034 11.0033 1.0055 -0.1525 -0.0438 0.9976
2 -11 0 0.1410 2.0006 -11.0052 -0.0064 0.0241 0.0141 -1.0012
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
S1 Ag1 S2 91.56(8) . .
S3 Ag1 S1 115.33(7) . .
S3 Ag1 S1 115.33(7) 6 .
S3 Ag1 S2 116.48(6) 6 .
S3 Ag1 S2 116.48(6) . .
S3 Ag1 S3 102.41(12) . 6
N1 C1 S1 177.7(10) . .
N2 C2 S2 176.3(8) . .
N3 C3 S3 172.6(7) . .
C1 S1 Ag1 107.2(3) . .
C2 S2 Ag1 105.3(3) . .
C3 S3 Ag1 95.0(3) . .
C5 C4 C5 121.5(7) 6_556 .
C5 C4 C8 119.2(3) . .
C5 C4 C8 119.2(3) 6_556 .
C4 C5 C9 120.6(5) . .
C6 C5 C4 118.5(5) . .
C6 C5 C9 120.9(5) . .
C5 C6 C7 121.4(5) . .
C5 C6 C10 118.9(5) . .
C7 C6 C10 119.5(5) . .
C6 C7 C6 118.5(7) . 6_556
C6 C7 C11 120.7(3) . .
C6 C7 C11 120.7(3) 6_556 .
C4 C8 H8A 109.8 . .
C4 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
N4 C8 C4 109.5(5) . .
N4 C8 H8A 109.8 . .
N4 C8 H8B 109.8 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.3 . .
C6 C10 H10B 109.3 . .
H10A C10 H10B 108.0 . .
N6 C10 C6 111.5(4) . .
N6 C10 H10A 109.3 . .
N6 C10 H10B 109.3 . .
C7 C11 H11A 109.5 . .
C7 C11 H11B 109.5 . .
C7 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C13 121.0(6) 6_556 .
C13 C12 C16 119.5(3) . .
C13 C12 C16 119.5(3) 6_556 .
C12 C13 C17 120.1(5) . .
C14 C13 C12 119.2(5) . .
C14 C13 C17 120.7(5) . .
C13 C14 C15 120.7(5) . .
C13 C14 C18 119.6(5) . .
C15 C14 C18 119.5(5) . .
C14 C15 C14 119.3(6) . 6_556
C14 C15 C19 120.3(3) 6_556 .
C14 C15 C19 120.3(3) . .
C12 C16 H16A 109.3 . .
C12 C16 H16B 109.3 . .
H16A C16 H16B 108.0 . .
N5 C16 C12 111.5(6) . .
N5 C16 H16A 109.3 . .
N5 C16 H16B 109.3 . .
C13 C17 H17A 109.5 . .
C13 C17 H17B 109.5 . .
C13 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
N7 C18 C14 110.7(4) . .
N7 C18 H18A 109.5 . .
N7 C18 H18B 109.5 . .
C15 C19 H19A 109.5 . .
C15 C19 H19B 109.5 . .
C15 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 H20 126.0 . .
C21 C20 N4 107.9(6) . .
N4 C20 H20 126.0 . .
C20 C21 H21 126.8 . .
C20 C21 N5 106.4(7) . .
N5 C21 H21 126.8 . .
N4 C22 H22 124.9 . .
N5 C22 H22 124.9 . .
N5 C22 N4 110.3(6) . .
C24 C23 H23 126.6 . .
N6 C23 H23 126.6 . .
N6 C23 C24 106.8(5) . .
C23 C24 H24 125.7 . .
N7 C24 C23 108.6(5) . .
N7 C24 H24 125.7 . .
N6 C25 H25 124.2 . .
N7 C25 H25 124.2 . .
N7 C25 N6 111.6(5) . .
C20 N4 C8 125.8(6) . .
C22 N4 C8 127.0(6) . .
C22 N4 C20 107.2(6) . .
C21 N5 C16 125.6(6) . .
C22 N5 C16 126.2(6) . .
C22 N5 C21 108.2(6) . .
C23 N6 C10 126.6(5) . .
C25 N6 C10 126.9(5) . .
C25 N6 C23 106.5(5) . .
C24 N7 C18 126.2(4) . .
C25 N7 C18 127.3(5) . .
C25 N7 C24 106.5(5) . .
N8 C26 C27 167.4(19) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
H1A O1 H1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S1 2.618(3) .
Ag1 S2 2.618(2) .
Ag1 S3 2.607(2) .
Ag1 S3 2.607(2) 6
C1 N1 1.158(13) .
C1 S1 1.663(11) .
C2 N2 1.142(11) .
C2 S2 1.653(9) .
C3 N3 1.331(11) .
C3 S3 1.430(10) .
C4 C5 1.400(6) 6_556
C4 C5 1.400(6) .
C4 C8 1.516(10) .
C5 C6 1.397(8) .
C5 C9 1.512(8) .
C6 C7 1.401(7) .
C6 C10 1.507(8) .
C7 C6 1.401(7) 6_556
C7 C11 1.520(11) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 N4 1.502(10) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 N6 1.483(6) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.403(6) .
C12 C13 1.403(6) 6_556
C12 C16 1.507(10) .
C13 C14 1.401(7) .
C13 C17 1.502(7) .
C14 C15 1.406(6) .
C14 C18 1.511(7) .
C15 C14 1.406(6) 6_556
C15 C19 1.509(11) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 N5 1.484(9) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 N7 1.478(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20 0.9300 .
C20 C21 1.357(12) .
C20 N4 1.364(10) .
C21 H21 0.9300 .
C21 N5 1.365(9) .
C22 H22 0.9300 .
C22 N4 1.319(9) .
C22 N5 1.317(10) .
C23 H23 0.9300 .
C23 C24 1.353(9) .
C23 N6 1.340(7) .
C24 H24 0.9300 .
C24 N7 1.328(8) .
C25 H25 0.9300 .
C25 N6 1.318(7) .
C25 N7 1.301(7) .
C26 C27 1.33(2) .
C26 N8 1.33(2) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
O1 H1A 0.8497 .
O1 H1B 0.8499 .
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
O1 H1A N3 0.85 2.07 2.851(11) 152.1
O1 H1B N2 0.85 2.37 3.070(9) 140.5
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
C4 C5 C6 C7 -1.9(8) . .
C4 C5 C6 C10 -177.9(5) . .
C4 C8 N4 C20 180.0 . .
C4 C8 N4 C22 0.0 . .
C5 C4 C5 C6 2.2(9) 6_556 .
C5 C4 C5 C9 -174.5(4) 6_556 .
C5 C4 C8 N4 -88.3(5) . .
C5 C4 C8 N4 88.3(5) 6_556 .
C5 C6 C7 C6 1.7(10) . 6_556
C5 C6 C7 C11 -175.3(6) . .
C5 C6 C10 N6 92.0(6) . .
C6 C10 N6 C23 171.9(6) . .
C6 C10 N6 C25 -9.1(9) . .
C7 C6 C10 N6 -84.0(7) . .
C8 C4 C5 C6 178.7(5) . .
C8 C4 C5 C9 1.9(8) . .
C9 C5 C6 C7 174.8(5) . .
C9 C5 C6 C10 -1.1(7) . .
C10 C6 C7 C6 177.6(4) . 6_556
C10 C6 C7 C11 0.6(9) . .
C12 C13 C14 C15 1.8(7) . .
C12 C13 C14 C18 176.8(4) . .
C12 C16 N5 C21 180.0 . .
C12 C16 N5 C22 0.0 . .
C13 C12 C13 C14 -1.7(9) 6_556 .
C13 C12 C13 C17 175.8(4) 6_556 .
C13 C12 C16 N5 -88.5(5) 6_556 .
C13 C12 C16 N5 88.5(5) . .
C13 C14 C15 C14 -1.9(9) . 6_556
C13 C14 C15 C19 177.4(6) . .
C13 C14 C18 N7 -90.4(6) . .
C14 C18 N7 C24 -172.7(6) . .
C14 C18 N7 C25 10.3(9) . .
C15 C14 C18 N7 84.6(6) . .
C16 C12 C13 C14 -178.7(5) . .
C16 C12 C13 C17 -1.2(8) . .
C17 C13 C14 C15 -175.7(5) . .
C17 C13 C14 C18 -0.7(7) . .
C18 C14 C15 C14 -176.9(4) . 6_556
C18 C14 C15 C19 2.4(9) . .
C20 C21 N5 C16 180.0 . .
C20 C21 N5 C22 0.0 . .
C21 C20 N4 C8 180.0 . .
C21 C20 N4 C22 0.0 . .
C23 C24 N7 C18 -177.5(6) . .
C23 C24 N7 C25 -0.1(9) . .
C24 C23 N6 C10 179.9(6) . .
C24 C23 N6 C25 0.7(9) . .
N4 C20 C21 N5 0.0 . .
N4 C22 N5 C16 180.0 . .
N4 C22 N5 C21 0.0 . .
N5 C22 N4 C8 180.0 . .
N5 C22 N4 C20 0.0 . .
N6 C23 C24 N7 -0.4(9) . .
N6 C25 N7 C18 177.9(5) . .
N6 C25 N7 C24 0.5(9) . .
N7 C25 N6 C10 180.0(5) . .
N7 C25 N6 C23 -0.8(8) . .
