#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/23/7002394.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_7002394
loop_
_publ_author_name
'Pedrido, Rosa'
'Romero, María J.'
'Bermejo, Manuel R.'
'Martínez-Calvo, Miguel'
'González-Noya, Ana M.'
'Zaragoza, Guillermo'
_publ_section_title
;
 Coordinative trends of a tridentate thiosemicarbazone ligand:
 synthesis, characterization, luminescence studies and desulfurization
 processes
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8329
_journal_page_last               8340
_journal_paper_doi               10.1039/b908782f
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H66 Ag6 N24 S6, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H72 Ag6 N26 S6'
_chemical_formula_weight         1973.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-02-27T14:14:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.899(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.997(3)
_cell_length_b                   16.404(3)
_cell_length_c                   16.081(3)
_cell_measurement_reflns_used    1001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.13
_cell_measurement_theta_min      2.66
_cell_measurement_wavelength     0.71073
_cell_volume                     3827.7(12)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33058
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²+12.0699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                3766
_reflns_number_total             5528
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b908782f.txt
_cod_data_source_block           be27mj2n
_cod_original_cell_volume        3827.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C58 H72 Ag6 N26 S6 '
_cod_database_code               7002394
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.09240(4) 0.61767(4) 0.05537(4) 0.05714(18) Uani 1 1 d . . .
Ag2 Ag 0.13250(4) 0.45257(3) 0.00176(4) 0.05764(18) Uani 1 1 d . . .
Ag3 Ag 0.04052(4) 0.49357(4) 0.15946(4) 0.06278(19) Uani 1 1 d . . .
S4 S 0.19571(14) 0.44978(12) 0.17205(13) 0.0566(5) Uani 1 1 d . . .
S5 S 0.06577(13) 0.62675(11) -0.11056(12) 0.0512(5) Uani 1 1 d . . .
S6 S -0.04505(14) 0.67393(12) 0.06744(15) 0.0618(5) Uani 1 1 d . . .
C7 C -0.0272(6) 0.6672(6) 0.1801(6) 0.076(2) Uani 1 1 d U A .
N8 N 0.0206(5) 0.6048(4) 0.2309(5) 0.0674(19) Uani 1 1 d . . .
N9 N 0.0332(5) 0.6105(5) 0.3204(6) 0.080(2) Uani 1 1 d . . .
C10 C 0.0771(7) 0.5520(7) 0.3713(6) 0.083(3) Uani 1 1 d . . .
H10 H 0.0971 0.5097 0.3456 0.1 Uiso 1 1 calc R . .
C11 C 0.0979(7) 0.5483(7) 0.4701(7) 0.094(3) Uani 1 1 d U . .
N12 N 0.1414(7) 0.4813(6) 0.5119(6) 0.110(3) Uani 1 1 d U . .
C13 C 0.1586(10) 0.4741(9) 0.6027(8) 0.141(5) Uani 1 1 d U . .
H13 H 0.19 0.4284 0.635 0.169 Uiso 1 1 calc R . .
C14 C 0.1314(10) 0.5314(11) 0.6466(9) 0.141(6) Uani 1 1 d U . .
H14 H 0.1436 0.5236 0.7079 0.169 Uiso 1 1 calc R . .
C15 C 0.0869(9) 0.5994(10) 0.6036(8) 0.134(5) Uani 1 1 d U . .
H15 H 0.0687 0.6388 0.6342 0.161 Uiso 1 1 calc R . .
C16 C 0.0693(7) 0.6084(8) 0.5122(7) 0.104(3) Uani 1 1 d U . .
H16 H 0.0387 0.6543 0.4796 0.124 Uiso 1 1 calc R . .
C20 C 0.1703(5) 0.5943(5) -0.1077(5) 0.0513(19) Uani 1 1 d . . .
N21 N 0.2005(4) 0.5200(4) -0.0750(4) 0.0550(16) Uani 1 1 d . . .
N22 N 0.2801(5) 0.4974(4) -0.0834(4) 0.0642(17) Uani 1 1 d . . .
C23 C 0.3128(6) 0.4291(5) -0.0471(6) 0.068(2) Uani 1 1 d . . .
H23 H 0.2848 0.4018 -0.015 0.081 Uiso 1 1 calc R . .
C24 C 0.3921(6) 0.3920(6) -0.0537(6) 0.076(2) Uani 1 1 d U . .
N25 N 0.4142(6) 0.3191(5) -0.0145(6) 0.101(3) Uani 1 1 d U . .
C26 C 0.4860(8) 0.2815(8) -0.0183(8) 0.118(4) Uani 1 1 d U . .
H26 H 0.5016 0.23 0.008 0.142 Uiso 1 1 calc R . .
C27 C 0.5381(9) 0.3142(9) -0.0584(8) 0.130(5) Uani 1 1 d U . .
H27 H 0.5882 0.2857 -0.0589 0.156 Uiso 1 1 calc R . .
C28 C 0.5159(9) 0.3884(9) -0.0975(9) 0.147(6) Uani 1 1 d U . .
H28 H 0.5508 0.4127 -0.1246 0.177 Uiso 1 1 calc R . .
C29 C 0.4393(8) 0.4277(7) -0.0961(8) 0.120(4) Uani 1 1 d U . .
H29 H 0.421 0.4782 -0.1243 0.144 Uiso 1 1 calc R . .
N30 N 0.2160(5) 0.6417(4) -0.1408(5) 0.076(2) Uani 1 1 d D . .
H30 H 0.2674 0.6226 -0.1376 0.091 Uiso 1 1 calc R . .
C31 C 0.1899(6) 0.7229(5) -0.1826(6) 0.082(3) Uani 1 1 d D . .
H31A H 0.1265 0.7338 -0.1933 0.098 Uiso 1 1 calc R . .
H31B H 0.1928 0.7228 -0.2416 0.098 Uiso 1 1 calc R . .
C32 C 0.2487(7) 0.7890(5) -0.1261(7) 0.101(3) Uani 1 1 d D . .
H32A H 0.2457 0.7901 -0.0678 0.151 Uiso 1 1 calc R . .
H32B H 0.2277 0.8402 -0.1567 0.151 Uiso 1 1 calc R . .
H32C H 0.3113 0.7798 -0.1171 0.151 Uiso 1 1 calc R . .
C33 C 0.2668(5) 0.5355(5) 0.2051(5) 0.0552(19) Uani 1 1 d . . .
N34 N 0.2389(4) 0.6032(4) 0.1561(4) 0.0540(16) Uani 1 1 d . . .
N35 N 0.3023(4) 0.6659(4) 0.1887(4) 0.0575(16) Uani 1 1 d . . .
C36 C 0.2812(6) 0.7318(5) 0.1449(6) 0.059(2) Uani 1 1 d . . .
H36 H 0.2267 0.7347 0.0918 0.071 Uiso 1 1 calc R . .
C37 C 0.3398(6) 0.8040(5) 0.1751(6) 0.062(2) Uani 1 1 d U . .
N38 N 0.3150(6) 0.8674(5) 0.1156(6) 0.089(2) Uani 1 1 d U . .
C39 C 0.3682(8) 0.9346(6) 0.1427(8) 0.100(3) Uani 1 1 d U . .
H39 H 0.3536 0.9792 0.1035 0.121 Uiso 1 1 calc R . .
C40 C 0.4398(9) 0.9394(7) 0.2224(8) 0.113(4) Uani 1 1 d U . .
H40 H 0.4739 0.9874 0.2388 0.135 Uiso 1 1 calc R . .
C41 C 0.4637(9) 0.8773(9) 0.2792(8) 0.144(5) Uani 1 1 d U . .
H41 H 0.5145 0.8815 0.3354 0.173 Uiso 1 1 calc R . .
C42 C 0.4137(8) 0.8057(7) 0.2558(7) 0.110(4) Uani 1 1 d U . .
H42 H 0.4306 0.7607 0.2945 0.133 Uiso 1 1 calc R . .
N43 N 0.3480(5) 0.5305(4) 0.2767(4) 0.0716(19) Uani 1 1 d . . .
H43 H 0.3868 0.5689 0.2833 0.086 Uiso 1 1 calc R . .
C44 C 0.3774(6) 0.4663(6) 0.3450(6) 0.087(3) Uani 1 1 d . . .
H44A H 0.4429 0.4569 0.3652 0.105 Uiso 1 1 calc R . .
H44B H 0.3453 0.4163 0.3177 0.105 Uiso 1 1 calc R . .
C45 C 0.3590(10) 0.4873(8) 0.4250(8) 0.155(6) Uani 1 1 d . . .
H45A H 0.3872 0.5387 0.4496 0.233 Uiso 1 1 calc R . .
H45B H 0.3841 0.4458 0.471 0.233 Uiso 1 1 calc R . .
H45C H 0.2937 0.4911 0.4063 0.233 Uiso 1 1 calc R . .
N50 N 0.5307(9) 0.6343(7) 0.3581(8) 0.155(4) Uiso 1 1 d . . .
C51 C 0.5969(11) 0.6701(10) 0.3584(10) 0.157(5) Uiso 1 1 d D . .
C52 C 0.6752(15) 0.7273(13) 0.3619(16) 0.306(12) Uiso 1 1 d D . .
H52A H 0.6533 0.7825 0.3519 0.459 Uiso 1 1 calc R . .
H52B H 0.6945 0.7118 0.3151 0.459 Uiso 1 1 calc R . .
H52C H 0.7264 0.7231 0.4209 0.459 Uiso 1 1 calc R . .
N17 N -0.0560(5) 0.7274(5) 0.2174(5) 0.0946(19) Uani 1 1 d DU . .
H17A H -0.0404 0.7246 0.2757 0.114 Uiso 0.630(13) 1 d P A 1
H17B H -0.0438 0.7231 0.2759 0.114 Uiso 0.370(13) 1 d P A 2
C18 C -0.1072(9) 0.8017(10) 0.1620(12) 0.098(2) Uani 0.630(13) 1 d PDU A 1
H18A H -0.0906 0.81 0.1112 0.117 Uiso 0.630(13) 1 calc PR A 1
H18B H -0.0891 0.8498 0.2006 0.117 Uiso 0.630(13) 1 calc PR A 1
C19 C -0.2111(9) 0.7898(11) 0.1254(13) 0.116(3) Uani 0.630(13) 1 d PDU A 1
H19A H -0.2244 0.7332 0.129 0.173 Uiso 0.630(13) 1 calc PR A 1
H19B H -0.2401 0.8075 0.0627 0.173 Uiso 0.630(13) 1 calc PR A 1
H19C H -0.2343 0.8214 0.1615 0.173 Uiso 0.630(13) 1 calc PR A 1
C19B C -0.2002(16) 0.7618(19) 0.216(2) 0.116(3) Uani 0.370(13) 1 d PDU A 2
H19D H -0.2492 0.801 0.1919 0.173 Uiso 0.370(13) 1 calc PR A 2
H19E H -0.1738 0.7633 0.2818 0.173 Uiso 0.370(13) 1 calc PR A 2
H19F H -0.2242 0.7083 0.1952 0.173 Uiso 0.370(13) 1 calc PR A 2
C18B C -0.1289(16) 0.7815(17) 0.184(2) 0.098(2) Uani 0.370(13) 1 d PDU A 2
H18C H -0.156 0.7803 0.1175 0.117 Uiso 0.370(13) 1 calc PR A 2
H18D H -0.1063 0.8362 0.2034 0.117 Uiso 0.370(13) 1 calc PR A 2
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 0 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
N34 Ag1 S6 132.98(16) . . ?
N34 Ag1 S5 115.58(15) . . ?
S6 Ag1 S5 107.57(7) . . ?
N34 Ag1 Ag3 88.61(15) . . ?
S6 Ag1 Ag3 75.05(5) . . ?
S5 Ag1 Ag3 132.40(5) . . ?
N34 Ag1 Ag2 79.97(16) . . ?
S6 Ag1 Ag2 131.89(5) . . ?
S5 Ag1 Ag2 73.14(5) . . ?
Ag3 Ag1 Ag2 71.72(2) . . ?
N21 Ag2 S6 118.39(16) . 3_565 ?
N21 Ag2 S4 123.12(16) . . ?
S6 Ag2 S4 111.62(7) 3_565 . ?
N21 Ag2 Ag1 85.69(15) . . ?
S6 Ag2 Ag1 137.33(5) 3_565 . ?
S4 Ag2 Ag1 74.73(5) . . ?
N21 Ag2 Ag3 82.26(16) . 3_565 ?
S6 Ag2 Ag3 73.77(5) 3_565 3_565 ?
S4 Ag2 Ag3 138.68(5) . 3_565 ?
Ag1 Ag2 Ag3 75.66(2) . 3_565 ?
N8 Ag3 S5 125.17(17) . 3_565 ?
N8 Ag3 S4 122.62(18) . . ?
S5 Ag3 S4 108.50(7) 3_565 . ?
N8 Ag3 Ag1 82.23(17) . . ?
S5 Ag3 Ag1 132.64(5) 3_565 . ?
S4 Ag3 Ag1 74.91(5) . . ?
N8 Ag3 Ag2 85.72(19) . 3_565 ?
S5 Ag3 Ag2 72.87(5) 3_565 3_565 ?
S4 Ag3 Ag2 132.14(5) . 3_565 ?
Ag1 Ag3 Ag2 71.82(2) . 3_565 ?
C33 S4 Ag2 103.4(3) . . ?
C33 S4 Ag3 106.8(3) . . ?
Ag2 S4 Ag3 88.63(7) . . ?
C20 S5 Ag3 106.6(3) . 3_565 ?
C20 S5 Ag1 102.8(2) . . ?
Ag3 S5 Ag1 94.33(6) 3_565 . ?
C7 S6 Ag1 107.5(3) . . ?
C7 S6 Ag2 103.3(3) . 3_565 ?
Ag1 S6 Ag2 90.27(7) . 3_565 ?
N8 C7 N17 120.7(9) . . ?
N8 C7 S6 119.7(6) . . ?
N17 C7 S6 119.5(8) . . ?
C7 N8 N9 112.7(7) . . ?
C7 N8 Ag3 118.5(5) . . ?
N9 N8 Ag3 127.0(6) . . ?
C10 N9 N8 115.1(8) . . ?
N9 C10 C11 122.5(11) . . ?
N9 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
N12 C11 C16 123.9(11) . . ?
N12 C11 C10 114.3(11) . . ?
C16 C11 C10 121.8(12) . . ?
C11 N12 C13 116.1(12) . . ?
C14 C13 N12 122.0(15) . . ?
C14 C13 H13 119 . . ?
N12 C13 H13 119 . . ?
C15 C14 C13 121.6(15) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 117.4(15) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C11 C16 C15 119.0(13) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
N30 C20 N21 121.6(7) . . ?
N30 C20 S5 119.9(6) . . ?
N21 C20 S5 118.5(5) . . ?
C20 N21 N22 113.7(6) . . ?
C20 N21 Ag2 119.0(5) . . ?
N22 N21 Ag2 126.7(5) . . ?
C23 N22 N21 114.2(7) . . ?
N22 C23 C24 122.7(8) . . ?
N22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
N25 C24 C29 122.5(9) . . ?
N25 C24 C23 114.2(8) . . ?
C29 C24 C23 123.3(9) . . ?
C26 N25 C24 117.3(9) . . ?
N25 C26 C27 123.6(11) . . ?
N25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C28 C27 C26 119.0(11) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 118.1(11) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C24 C29 C28 119.5(11) . . ?
C24 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C20 N30 C31 128.0(7) . . ?
C20 N30 H30 116 . . ?
C31 N30 H30 116 . . ?
N30 C31 C32 113.6(8) . . ?
N30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
N30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N43 C33 N34 122.0(7) . . ?
N43 C33 S4 119.2(6) . . ?
N34 C33 S4 118.7(6) . . ?
C33 N34 N35 112.8(6) . . ?
C33 N34 Ag1 120.5(5) . . ?
N35 N34 Ag1 125.1(5) . . ?
C36 N35 N34 116.5(7) . . ?
N35 C36 C37 121.9(8) . . ?
N35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C42 C37 N38 123.0(9) . . ?
C42 C37 C36 121.4(9) . . ?
N38 C37 C36 115.6(8) . . ?
C39 N38 C37 116.2(9) . . ?
C40 C39 N38 122.5(11) . . ?
C40 C39 H39 118.7 . . ?
N38 C39 H39 118.7 . . ?
C41 C40 C39 120.7(12) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 120.3(12) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C37 C42 C41 117.1(11) . . ?
C37 C42 H42 121.4 . . ?
C41 C42 H42 121.4 . . ?
C33 N43 C44 126.2(7) . . ?
C33 N43 H43 116.9 . . ?
C44 N43 H43 116.9 . . ?
N43 C44 C45 111.7(8) . . ?
N43 C44 H44A 109.3 . . ?
C45 C44 H44A 109.3 . . ?
N43 C44 H44B 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N50 C51 C52 171.6(18) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C7 N17 C18B 134.0(15) . . ?
C7 N17 C18 122.0(10) . . ?
C7 N17 H17A 116.8(9) . . ?
C18B N17 H17A 105.6(14) . . ?
C18 N17 H17A 121.0(10) . . ?
C7 N17 H17B 117.3(9) . . ?
C18B N17 H17B 103.9(14) . . ?
C18 N17 H17B 120.7(10) . . ?
N17 C18 C19 110.7(12) . . ?
N17 C18 H18A 109.5 . . ?
C19 C18 H18A 109.5 . . ?
N17 C18 H18B 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
N17 C18B C19B 112(2) . . ?
N17 C18B H18C 109.2 . . ?
C19B C18B H18C 109.2 . . ?
N17 C18B H18D 109.2 . . ?
C19B C18B H18D 109.2 . . ?
H18C C18B H18D 107.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N34 2.231(6) . ?
Ag1 S6 2.467(2) . ?
Ag1 S5 2.5233(19) . ?
Ag1 Ag3 2.9673(9) . ?
Ag1 Ag2 2.9927(9) . ?
Ag2 N21 2.251(6) . ?
Ag2 S6 2.488(2) 3_565 ?
Ag2 S4 2.488(2) . ?
Ag2 Ag3 3.0201(9) 3_565 ?
Ag3 N8 2.250(7) . ?
Ag3 S5 2.506(2) 3_565 ?
Ag3 S4 2.510(2) . ?
Ag3 Ag2 3.0201(9) 3_565 ?
S4 C33 1.745(8) . ?
S5 C20 1.736(7) . ?
S5 Ag3 2.506(2) 3_565 ?
S6 C7 1.714(10) . ?
S6 Ag2 2.488(2) 3_565 ?
C7 N8 1.331(11) . ?
C7 N17 1.336(10) . ?
N8 N9 1.369(9) . ?
N9 C10 1.265(11) . ?
C10 C11 1.482(13) . ?
C10 H10 0.93 . ?
C11 N12 1.323(13) . ?
C11 C16 1.377(14) . ?
N12 C13 1.372(14) . ?
C13 C14 1.353(18) . ?
C13 H13 0.93 . ?
C14 C15 1.347(18) . ?
C14 H14 0.93 . ?
C15 C16 1.384(14) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C20 N30 1.324(8) . ?
C20 N21 1.334(9) . ?
N21 N22 1.385(8) . ?
N22 C23 1.270(9) . ?
C23 C24 1.450(11) . ?
C23 H23 0.93 . ?
C24 N25 1.329(11) . ?
C24 C29 1.347(12) . ?
N25 C26 1.328(11) . ?
C26 C27 1.360(15) . ?
C26 H26 0.93 . ?
C27 C28 1.347(16) . ?
C27 H27 0.93 . ?
C28 C29 1.393(13) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?
N30 C31 1.472(9) . ?
N30 H30 0.86 . ?
C31 C32 1.472(11) . ?
C31 H31A 0.97 . ?
C31 H31B 0.97 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 N43 1.327(9) . ?
C33 N34 1.326(9) . ?
N34 N35 1.382(8) . ?
N35 C36 1.256(9) . ?
C36 C37 1.461(10) . ?
C36 H36 0.93 . ?
C37 C42 1.338(12) . ?
C37 N38 1.354(10) . ?
N38 C39 1.348(12) . ?
C39 C40 1.313(14) . ?
C39 H39 0.93 . ?
C40 C41 1.314(15) . ?
C40 H40 0.93 . ?
C41 C42 1.380(14) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
N43 C44 1.449(10) . ?
N43 H43 0.86 . ?
C44 C45 1.476(13) . ?
C44 H44A 0.97 . ?
C44 H44B 0.97 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
N50 C51 1.209(16) . ?
C51 C52 1.547(16) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
N17 C18B 1.381(17) . ?
N17 C18 1.528(15) . ?
N17 H17A 0.863(8) . ?
N17 H17B 0.879(8) . ?
C18 C19 1.524(16) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C19B C18B 1.471(19) . ?
C19B H19D 0.96 . ?
C19B H19E 0.96 . ?
C19B H19F 0.96 . ?
C18B H18C 0.97 . ?
C18B H18D 0.97 . ?
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
N43 H43 N50 0.86 2.36 3.152(14) 153.5 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N34 Ag1 Ag2 N21 -80.3(2) . . . . ?
S6 Ag1 Ag2 N21 139.25(18) . . . . ?
S5 Ag1 Ag2 N21 40.50(17) . . . . ?
Ag3 Ag1 Ag2 N21 -172.14(16) . . . . ?
N34 Ag1 Ag2 S6 151.28(17) . . . 3_565 ?
S6 Ag1 Ag2 S6 10.80(15) . . . 3_565 ?
S5 Ag1 Ag2 S6 -87.94(9) . . . 3_565 ?
Ag3 Ag1 Ag2 S6 59.42(8) . . . 3_565 ?
N34 Ag1 Ag2 S4 45.78(16) . . . . ?
S6 Ag1 Ag2 S4 -94.70(9) . . . . ?
S5 Ag1 Ag2 S4 166.56(7) . . . . ?
Ag3 Ag1 Ag2 S4 -46.08(5) . . . . ?
N34 Ag1 Ag2 Ag3 -163.38(15) . . . 3_565 ?
S6 Ag1 Ag2 Ag3 56.15(8) . . . 3_565 ?
S5 Ag1 Ag2 Ag3 -42.60(5) . . . 3_565 ?
Ag3 Ag1 Ag2 Ag3 104.76(2) . . . 3_565 ?
N34 Ag1 Ag3 N8 92.5(2) . . . . ?
S6 Ag1 Ag3 N8 -42.90(19) . . . . ?
S5 Ag1 Ag3 N8 -143.23(19) . . . . ?
Ag2 Ag1 Ag3 N8 172.42(18) . . . . ?
N34 Ag1 Ag3 S5 -135.82(17) . . . 3_565 ?
S6 Ag1 Ag3 S5 88.76(8) . . . 3_565 ?
S5 Ag1 Ag3 S5 -11.57(13) . . . 3_565 ?
Ag2 Ag1 Ag3 S5 -55.92(7) . . . 3_565 ?
N34 Ag1 Ag3 S4 -34.37(16) . . . . ?
S6 Ag1 Ag3 S4 -169.79(7) . . . . ?
S5 Ag1 Ag3 S4 89.88(8) . . . . ?
Ag2 Ag1 Ag3 S4 45.53(5) . . . . ?
N34 Ag1 Ag3 Ag2 -179.45(16) . . . 3_565 ?
S6 Ag1 Ag3 Ag2 45.13(5) . . . 3_565 ?
S5 Ag1 Ag3 Ag2 -55.21(7) . . . 3_565 ?
Ag2 Ag1 Ag3 Ag2 -99.56(2) . . . 3_565 ?
N21 Ag2 S4 C33 21.3(3) . . . . ?
S6 Ag2 S4 C33 171.6(3) 3_565 . . . ?
Ag1 Ag2 S4 C33 -53.0(3) . . . . ?
Ag3 Ag2 S4 C33 -98.6(3) 3_565 . . . ?
N21 Ag2 S4 Ag3 128.27(19) . . . . ?
S6 Ag2 S4 Ag3 -81.37(7) 3_565 . . . ?
Ag1 Ag2 S4 Ag3 54.00(4) . . . . ?
Ag3 Ag2 S4 Ag3 8.37(11) 3_565 . . . ?
N8 Ag3 S4 C33 -21.2(4) . . . . ?
S5 Ag3 S4 C33 179.5(3) 3_565 . . . ?
Ag1 Ag3 S4 C33 49.0(3) . . . . ?
Ag2 Ag3 S4 C33 96.1(3) 3_565 . . . ?
N8 Ag3 S4 Ag2 -124.8(2) . . . . ?
S5 Ag3 S4 Ag2 75.90(7) 3_565 . . . ?
Ag1 Ag3 S4 Ag2 -54.61(4) . . . . ?
Ag2 Ag3 S4 Ag2 -7.45(9) 3_565 . . . ?
N34 Ag1 S5 C20 14.0(3) . . . . ?
S6 Ag1 S5 C20 174.8(3) . . . . ?
Ag3 Ag1 S5 C20 -99.6(3) . . . . ?
Ag2 Ag1 S5 C20 -55.7(3) . . . . ?
N34 Ag1 S5 Ag3 122.13(18) . . . 3_565 ?
S6 Ag1 S5 Ag3 -77.06(7) . . . 3_565 ?
Ag3 Ag1 S5 Ag3 8.51(9) . . . 3_565 ?
Ag2 Ag1 S5 Ag3 52.42(5) . . . 3_565 ?
N34 Ag1 S6 C7 -24.3(4) . . . . ?
S5 Ag1 S6 C7 179.6(3) . . . . ?
Ag3 Ag1 S6 C7 49.3(3) . . . . ?
Ag2 Ag1 S6 C7 96.8(3) . . . . ?
N34 Ag1 S6 Ag2 -128.4(2) . . . 3_565 ?
S5 Ag1 S6 Ag2 75.55(8) . . . 3_565 ?
Ag3 Ag1 S6 Ag2 -54.81(5) . . . 3_565 ?
Ag2 Ag1 S6 Ag2 -7.30(10) . . . 3_565 ?
Ag1 S6 C7 N8 -33.7(8) . . . . ?
Ag2 S6 C7 N8 60.9(7) 3_565 . . . ?
Ag1 S6 C7 N17 141.8(6) . . . . ?
Ag2 S6 C7 N17 -123.6(7) 3_565 . . . ?
N17 C7 N8 N9 1.2(11) . . . . ?
S6 C7 N8 N9 176.6(5) . . . . ?
N17 C7 N8 Ag3 167.0(6) . . . . ?
S6 C7 N8 Ag3 -17.5(9) . . . . ?
S5 Ag3 N8 C7 -89.9(6) 3_565 . . . ?
S4 Ag3 N8 C7 114.3(6) . . . . ?
Ag1 Ag3 N8 C7 47.8(6) . . . . ?
Ag2 Ag3 N8 C7 -24.4(6) 3_565 . . . ?
S5 Ag3 N8 N9 73.7(7) 3_565 . . . ?
S4 Ag3 N8 N9 -82.1(6) . . . . ?
Ag1 Ag3 N8 N9 -148.5(6) . . . . ?
Ag2 Ag3 N8 N9 139.3(6) 3_565 . . . ?
C7 N8 N9 C10 179.0(8) . . . . ?
Ag3 N8 N9 C10 14.6(11) . . . . ?
N8 N9 C10 C11 179.4(7) . . . . ?
N9 C10 C11 N12 177.7(9) . . . . ?
N9 C10 C11 C16 0.9(15) . . . . ?
C16 C11 N12 C13 -0.7(16) . . . . ?
C10 C11 N12 C13 -177.4(9) . . . . ?
C11 N12 C13 C14 1.1(18) . . . . ?
N12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 0(2) . . . . ?
N12 C11 C16 C15 0.3(16) . . . . ?
C10 C11 C16 C15 176.8(9) . . . . ?
C14 C15 C16 C11 -0.1(18) . . . . ?
Ag3 S5 C20 N30 137.3(6) 3_565 . . . ?
Ag1 S5 C20 N30 -124.1(6) . . . . ?
Ag3 S5 C20 N21 -40.0(6) 3_565 . . . ?
Ag1 S5 C20 N21 58.6(6) . . . . ?
N30 C20 N21 N22 -2.8(10) . . . . ?
S5 C20 N21 N22 174.5(5) . . . . ?
N30 C20 N21 Ag2 169.6(6) . . . . ?
S5 C20 N21 Ag2 -13.2(8) . . . . ?
S6 Ag2 N21 C20 113.9(5) 3_565 . . . ?
S4 Ag2 N21 C20 -97.6(5) . . . . ?
Ag1 Ag2 N21 C20 -28.9(5) . . . . ?
Ag3 Ag2 N21 C20 47.1(5) 3_565 . . . ?
S6 Ag2 N21 N22 -74.8(6) 3_565 . . . ?
S4 Ag2 N21 N22 73.7(6) . . . . ?
Ag1 Ag2 N21 N22 142.3(6) . . . . ?
Ag3 Ag2 N21 N22 -141.6(6) 3_565 . . . ?
C20 N21 N22 C23 175.6(7) . . . . ?
Ag2 N21 N22 C23 3.9(9) . . . . ?
N21 N22 C23 C24 175.8(7) . . . . ?
N22 C23 C24 N25 -177.4(9) . . . . ?
N22 C23 C24 C29 2.1(15) . . . . ?
C29 C24 N25 C26 0.2(16) . . . . ?
C23 C24 N25 C26 179.8(9) . . . . ?
C24 N25 C26 C27 1.0(18) . . . . ?
N25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
N25 C24 C29 C28 -1.8(18) . . . . ?
C23 C24 C29 C28 178.7(11) . . . . ?
C27 C28 C29 C24 2(2) . . . . ?
N21 C20 N30 C31 177.1(8) . . . . ?
S5 C20 N30 C31 -0.1(12) . . . . ?
C20 N30 C31 C32 110.8(10) . . . . ?
Ag2 S4 C33 N43 -138.9(6) . . . . ?
Ag3 S4 C33 N43 128.5(6) . . . . ?
Ag2 S4 C33 N34 39.3(6) . . . . ?
Ag3 S4 C33 N34 -53.4(6) . . . . ?
N43 C33 N34 N35 -0.8(10) . . . . ?
S4 C33 N34 N35 -178.9(5) . . . . ?
N43 C33 N34 Ag1 -167.4(5) . . . . ?
S4 C33 N34 Ag1 14.5(8) . . . . ?
S6 Ag1 N34 C33 90.7(6) . . . . ?
S5 Ag1 N34 C33 -114.6(5) . . . . ?
Ag3 Ag1 N34 C33 22.8(5) . . . . ?
Ag2 Ag1 N34 C33 -48.9(5) . . . . ?
S6 Ag1 N34 N35 -74.1(5) . . . . ?
S5 Ag1 N34 N35 80.6(5) . . . . ?
Ag3 Ag1 N34 N35 -142.0(5) . . . . ?
Ag2 Ag1 N34 N35 146.3(5) . . . . ?
C33 N34 N35 C36 179.1(7) . . . . ?
Ag1 N34 N35 C36 -15.1(9) . . . . ?
N34 N35 C36 C37 176.6(6) . . . . ?
N35 C36 C37 C42 -7.1(12) . . . . ?
N35 C36 C37 N38 171.9(7) . . . . ?
C42 C37 N38 C39 -1.2(14) . . . . ?
C36 C37 N38 C39 179.7(8) . . . . ?
C37 N38 C39 C40 -0.6(15) . . . . ?
N38 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 0(2) . . . . ?
N38 C37 C42 C41 2.4(16) . . . . ?
C36 C37 C42 C41 -178.6(10) . . . . ?
C40 C41 C42 C37 -2(2) . . . . ?
N34 C33 N43 C44 166.9(8) . . . . ?
S4 C33 N43 C44 -15.0(11) . . . . ?
C33 N43 C44 C45 -93.2(11) . . . . ?
N8 C7 N17 C18B -152.9(19) . . . . ?
S6 C7 N17 C18B 32(2) . . . . ?
N8 C7 N17 C18 177.2(9) . . . . ?
S6 C7 N17 C18 1.8(13) . . . . ?
C7 N17 C18 C19 95.2(14) . . . . ?
C18B N17 C18 C19 -31(3) . . . . ?
C7 N17 C18B C19B 108(2) . . . . ?
C18 N17 C18B C19B -179(6) . . . . ?
