#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/33/7013383.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_7013383
loop_
_publ_author_name
'Amendola, Valeria'
'Diaz Fernandez, Yuri'
'Mangano, Carlo'
'Montalti, Marco'
'Pallavicini, Piersandro'
'Prodi, Luca'
'Zaccheroni, Nelsi'
'Zema, Michele'
_publ_section_title
;
 Double helical and monomeric Ag(i) and Zn(ii) complexes of
 1,2-cyclohexanediyl-bis(iminophenanthridine) ligands
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4340
_journal_paper_doi               10.1039/b307285a
_journal_year                    2003
_chemical_formula_sum            'C74 H66 Ag2 F6 N8 O7 S2'
_chemical_formula_weight         1573.21
_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                91.09(2)
_cell_angle_beta                 97.00(2)
_cell_angle_gamma                105.857(18)
_cell_formula_units_Z            2
_cell_length_a                   12.317(3)
_cell_length_b                   16.705(4)
_cell_length_c                   17.211(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.33
_cell_measurement_theta_min      6.21
_cell_volume                     3376.0(16)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12288
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
'North, Philips & Mathews (1968)'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.328
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0595
_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)+(0.0386P)²+7.9157P], P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                7232
_reflns_number_total             11855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b307285a.txt
_cod_data_source_block           palla15
_cod_original_cell_volume        3376.0(14)
_cod_database_code               7013383
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.79477(5) 0.15267(3) 0.31813(3) 0.04708(17) Uani 1 1 d . . .
Ag2 Ag 0.90135(4) 0.26125(3) 0.19196(3) 0.04762(17) Uani 1 1 d . . .
S1 S 1.14687(17) 0.54662(12) 0.37313(11) 0.0531(5) Uani 1 1 d . . .
S2 S 0.5017(3) -0.0996(2) 0.1480(2) 0.1178(11) Uani 1 1 d D . .
N1 N 1.0369(5) 0.3558(3) 0.1213(3) 0.0439(14) Uani 1 1 d . . .
N2 N 1.0643(4) 0.3130(3) 0.2748(3) 0.0390(13) Uani 1 1 d . . .
N3 N 0.8947(4) 0.2843(3) 0.3815(3) 0.0366(12) Uani 1 1 d . . .
N4 N 0.6667(4) 0.2328(3) 0.3288(3) 0.0377(13) Uani 1 1 d . . .
N5 N 0.7337(5) 0.3001(3) 0.1633(3) 0.0419(13) Uani 1 1 d . . .
N6 N 0.7623(5) 0.1490(3) 0.1275(3) 0.0439(14) Uani 1 1 d . . .
N7 N 0.8080(5) 0.0382(3) 0.2467(3) 0.0439(14) Uani 1 1 d . . .
N8 N 0.7362(4) 0.0315(3) 0.3925(3) 0.0421(13) Uani 1 1 d . . .
F1 F 1.1434(7) 0.6989(4) 0.3479(4) 0.135(3) Uani 1 1 d . . .
F2 F 1.2702(6) 0.6886(3) 0.4398(3) 0.113(2) Uani 1 1 d . . .
F3 F 1.2920(7) 0.6699(4) 0.3212(4) 0.152(3) Uani 1 1 d . . .
F4 F 0.3982(10) -0.2265(6) 0.2113(6) 0.212(5) Uani 1 1 d . . .
F5 F 0.2971(6) -0.1391(6) 0.1700(6) 0.177(4) Uani 1 1 d . . .
F6 F 0.3507(7) -0.2130(5) 0.0766(5) 0.173(3) Uani 1 1 d . . .
O1 O 1.0861(5) 0.5240(3) 0.2966(3) 0.0699(16) Uani 1 1 d . . .
O2 O 1.0800(5) 0.5457(4) 0.4351(4) 0.0864(19) Uani 1 1 d . . .
O3 O 1.2400(5) 0.5106(4) 0.3907(3) 0.0741(16) Uani 1 1 d . . .
O4 O 0.5840(6) -0.1466(6) 0.1394(5) 0.135(3) Uani 1 1 d . . .
O5 O 0.5189(7) -0.0630(6) 0.2317(4) 0.157(4) Uani 1 1 d D . .
O6 O 0.4741(7) -0.0509(5) 0.0872(5) 0.131(3) Uani 1 1 d . . .
O7 O 1.0289(7) 0.1372(5) 0.7495(5) 0.121(3) Uani 1 1 d . . .
C1 C 1.0222(6) 0.3747(4) 0.0427(4) 0.0473(18) Uani 1 1 d . . .
C2 C 0.9212(7) 0.3323(5) -0.0037(4) 0.0553(19) Uani 1 1 d . . .
H2 H 0.8656 0.2930 0.0178 0.066 Uiso 1 1 calc R . .
C3 C 0.9042(7) 0.3489(5) -0.0808(5) 0.063(2) Uani 1 1 d . . .
H3 H 0.8365 0.3213 -0.1119 0.076 Uiso 1 1 calc R . .
C4 C 0.9889(8) 0.4073(6) -0.1132(5) 0.069(2) Uani 1 1 d . . .
H4 H 0.9777 0.4174 -0.1661 0.082 Uiso 1 1 calc R . .
C5 C 1.0858(7) 0.4489(5) -0.0690(5) 0.062(2) Uani 1 1 d . . .
H5 H 1.1403 0.4877 -0.0920 0.075 Uiso 1 1 calc R . .
C6 C 1.1076(6) 0.4355(4) 0.0111(4) 0.0488(18) Uani 1 1 d . . .
C7 C 1.2060(6) 0.4812(4) 0.0622(4) 0.0459(17) Uani 1 1 d . . .
C8 C 1.2952(7) 0.5450(5) 0.0368(5) 0.064(2) Uani 1 1 d . . .
H8 H 1.2941 0.5543 -0.0164 0.076 Uiso 1 1 calc R . .
C9 C 1.3819(7) 0.5925(5) 0.0888(5) 0.067(2) Uani 1 1 d . . .
H9 H 1.4382 0.6348 0.0710 0.080 Uiso 1 1 calc R . .
C10 C 1.3868(7) 0.5786(5) 0.1672(5) 0.060(2) Uani 1 1 d . . .
H10 H 1.4461 0.6121 0.2023 0.073 Uiso 1 1 calc R . .
C11 C 1.3056(6) 0.5161(4) 0.1947(4) 0.0515(19) Uani 1 1 d . . .
H11 H 1.3103 0.5071 0.2480 0.062 Uiso 1 1 calc R . .
C12 C 1.2147(6) 0.4654(4) 0.1422(4) 0.0403(16) Uani 1 1 d . . .
C13 C 1.1270(6) 0.3974(4) 0.1674(4) 0.0394(16) Uani 1 1 d . . .
C14 C 1.1388(5) 0.3703(4) 0.2487(4) 0.0388(15) Uani 1 1 d . . .
H14 H 1.2044 0.3969 0.2823 0.047 Uiso 1 1 calc R . .
C15 C 1.0912(5) 0.2913(4) 0.3564(4) 0.0417(16) Uani 1 1 d . . .
H15 H 1.1703 0.3225 0.3745 0.050 Uiso 1 1 calc R . .
C16 C 1.0835(6) 0.1998(4) 0.3617(4) 0.0497(18) Uani 1 1 d . . .
H16A H 1.1346 0.1853 0.3287 0.060 Uiso 1 1 calc R . .
H16B H 1.0066 0.1669 0.3424 0.060 Uiso 1 1 calc R . .
C17 C 1.1149(7) 0.1792(5) 0.4458(5) 0.069(2) Uani 1 1 d . . .
H17A H 1.1934 0.2091 0.4641 0.082 Uiso 1 1 calc R . .
H17B H 1.1073 0.1199 0.4481 0.082 Uiso 1 1 calc R . .
C18 C 1.0366(7) 0.2037(6) 0.4985(5) 0.071(3) Uani 1 1 d . . .
H18A H 0.9588 0.1706 0.4826 0.085 Uiso 1 1 calc R . .
H18B H 1.0587 0.1924 0.5524 0.085 Uiso 1 1 calc R . .
C19 C 1.0437(6) 0.2951(5) 0.4932(4) 0.058(2) Uani 1 1 d . . .
H19A H 1.1200 0.3277 0.5142 0.069 Uiso 1 1 calc R . .
H19B H 0.9914 0.3086 0.5256 0.069 Uiso 1 1 calc R . .
C20 C 1.0159(5) 0.3200(4) 0.4098(4) 0.0416(16) Uani 1 1 d . . .
H20 H 1.0334 0.3809 0.4102 0.050 Uiso 1 1 calc R . .
C21 C 0.8320(5) 0.3310(4) 0.3913(4) 0.0388(15) Uani 1 1 d . . .
H21 H 0.8656 0.3834 0.4161 0.047 Uiso 1 1 calc R . .
C22 C 0.7077(5) 0.3068(4) 0.3654(3) 0.0349(15) Uani 1 1 d . . .
C23 C 0.6407(6) 0.3629(4) 0.3776(4) 0.0440(17) Uani 1 1 d . . .
C24 C 0.6851(6) 0.4402(5) 0.4196(4) 0.0509(18) Uani 1 1 d . . .
H24 H 0.7611 0.4564 0.4416 0.061 Uiso 1 1 calc R . .
C25 C 0.6180(8) 0.4922(5) 0.4288(5) 0.064(2) Uani 1 1 d . . .
H25 H 0.6487 0.5434 0.4563 0.077 Uiso 1 1 calc R . .
C26 C 0.5041(8) 0.4679(6) 0.3967(5) 0.071(2) Uani 1 1 d . . .
H26 H 0.4589 0.5035 0.4025 0.085 Uiso 1 1 calc R . .
C27 C 0.4584(7) 0.3937(6) 0.3573(5) 0.065(2) Uani 1 1 d . . .
H27 H 0.3815 0.3784 0.3372 0.078 Uiso 1 1 calc R . .
C28 C 0.5243(6) 0.3386(5) 0.3457(4) 0.0457(17) Uani 1 1 d . . .
C29 C 0.4791(6) 0.2579(5) 0.3039(4) 0.0499(18) Uani 1 1 d . . .
C30 C 0.3668(7) 0.2268(6) 0.2680(5) 0.072(3) Uani 1 1 d . . .
H30 H 0.3168 0.2593 0.2700 0.086 Uiso 1 1 calc R . .
C31 C 0.3289(7) 0.1501(7) 0.2304(6) 0.082(3) Uani 1 1 d . . .
H31 H 0.2533 0.1306 0.2080 0.099 Uiso 1 1 calc R . .
C32 C 0.4016(7) 0.1009(6) 0.2251(5) 0.068(2) Uani 1 1 d . . .
H32 H 0.3748 0.0490 0.1983 0.082 Uiso 1 1 calc R . .
C33 C 0.5127(6) 0.1276(4) 0.2589(4) 0.0500(18) Uani 1 1 d . . .
H33 H 0.5609 0.0938 0.2557 0.060 Uiso 1 1 calc R . .
C34 C 0.5534(6) 0.2067(4) 0.2983(4) 0.0396(16) Uani 1 1 d . . .
C35 C 0.7220(6) 0.3771(4) 0.1842(4) 0.0404(16) Uani 1 1 d . . .
C36 C 0.8160(6) 0.4340(4) 0.2285(4) 0.0461(18) Uani 1 1 d . . .
H36 H 0.8835 0.4195 0.2408 0.055 Uiso 1 1 calc R . .
C37 C 0.8092(7) 0.5103(5) 0.2535(4) 0.056(2) Uani 1 1 d . . .
H37 H 0.8711 0.5473 0.2836 0.067 Uiso 1 1 calc R . .
C38 C 0.7083(8) 0.5321(5) 0.2334(5) 0.074(3) Uani 1 1 d . . .
H38 H 0.7034 0.5841 0.2502 0.089 Uiso 1 1 calc R . .
C39 C 0.6170(7) 0.4787(5) 0.1897(5) 0.064(2) Uani 1 1 d . . .
H39 H 0.5508 0.4948 0.1768 0.077 Uiso 1 1 calc R . .
C40 C 0.6210(6) 0.3996(5) 0.1636(4) 0.0484(18) Uani 1 1 d . . .
C41 C 0.5265(6) 0.3395(5) 0.1177(4) 0.0504(18) Uani 1 1 d . . .
C42 C 0.4226(7) 0.3556(6) 0.0932(5) 0.075(3) Uani 1 1 d . . .
H42 H 0.4114 0.4064 0.1076 0.090 Uiso 1 1 calc R . .
C43 C 0.3382(8) 0.2981(7) 0.0487(6) 0.092(3) Uani 1 1 d . . .
H43 H 0.2698 0.3101 0.0326 0.111 Uiso 1 1 calc R . .
C44 C 0.3513(7) 0.2213(7) 0.0266(5) 0.087(3) Uani 1 1 d . . .
H44 H 0.2923 0.1826 -0.0043 0.104 Uiso 1 1 calc R . .
C45 C 0.4519(7) 0.2025(6) 0.0504(5) 0.073(3) Uani 1 1 d . . .
H45 H 0.4611 0.1511 0.0360 0.088 Uiso 1 1 calc R . .
C46 C 0.5406(6) 0.2619(5) 0.0969(4) 0.0484(18) Uani 1 1 d . . .
C47 C 0.6482(6) 0.2457(4) 0.1225(4) 0.0420(17) Uani 1 1 d . . .
C48 C 0.6669(6) 0.1627(4) 0.1064(4) 0.0454(17) Uani 1 1 d . . .
H48 H 0.6075 0.1202 0.0804 0.054 Uiso 1 1 calc R . .
C49 C 0.7704(6) 0.0643(4) 0.1066(4) 0.0491(18) Uani 1 1 d . . .
H49 H 0.6939 0.0253 0.1009 0.059 Uiso 1 1 calc R . .
C50 C 0.8178(8) 0.0651(5) 0.0278(4) 0.067(2) Uani 1 1 d . . .
H50A H 0.8078 0.0081 0.0092 0.080 Uiso 1 1 calc R . .
H50B H 0.7739 0.0899 -0.0102 0.080 Uiso 1 1 calc R . .
C51 C 0.9406(8) 0.1118(6) 0.0323(5) 0.073(3) Uani 1 1 d . . .
H51A H 0.9498 0.1704 0.0446 0.087 Uiso 1 1 calc R . .
H51B H 0.9658 0.1069 -0.0184 0.087 Uiso 1 1 calc R . .
C52 C 1.0135(7) 0.0798(6) 0.0930(5) 0.068(2) Uani 1 1 d . . .
H52A H 1.0917 0.1138 0.0964 0.082 Uiso 1 1 calc R . .
H52B H 1.0112 0.0231 0.0778 0.082 Uiso 1 1 calc R . .
C53 C 0.9722(6) 0.0816(5) 0.1736(4) 0.0522(19) Uani 1 1 d . . .
H53A H 1.0167 0.0562 0.2108 0.063 Uiso 1 1 calc R . .
H53B H 0.9843 0.1390 0.1920 0.063 Uiso 1 1 calc R . .
C54 C 0.8463(6) 0.0351(4) 0.1701(4) 0.0486(18) Uani 1 1 d . . .
H54 H 0.8389 -0.0236 0.1565 0.058 Uiso 1 1 calc R . .
C55 C 0.7754(6) -0.0304(4) 0.2781(4) 0.0479(18) Uani 1 1 d . . .
H55 H 0.7799 -0.0785 0.2522 0.057 Uiso 1 1 calc R . .
C56 C 0.7302(6) -0.0378(4) 0.3548(4) 0.0455(17) Uani 1 1 d . . .
C57 C 0.6818(6) -0.1191(4) 0.3833(4) 0.0489(18) Uani 1 1 d . . .
C58 C 0.6747(8) -0.1945(5) 0.3413(5) 0.075(3) Uani 1 1 d . . .
H58 H 0.7057 -0.1932 0.2946 0.090 Uiso 1 1 calc R . .
C59 C 0.6221(9) -0.2692(5) 0.3698(6) 0.086(3) Uani 1 1 d . . .
H59 H 0.6191 -0.3183 0.3423 0.103 Uiso 1 1 calc R . .
C60 C 0.5739(8) -0.2734(5) 0.4374(5) 0.071(2) Uani 1 1 d . . .
H60 H 0.5370 -0.3249 0.4546 0.085 Uiso 1 1 calc R . .
C61 C 0.5798(6) -0.2023(5) 0.4796(5) 0.060(2) Uani 1 1 d . . .
H61 H 0.5474 -0.2056 0.5259 0.072 Uiso 1 1 calc R . .
C62 C 0.6348(6) -0.1233(4) 0.4536(4) 0.0462(17) Uani 1 1 d . . .
C63 C 0.6427(6) -0.0459(4) 0.4965(4) 0.0439(17) Uani 1 1 d . . .
C64 C 0.6013(6) -0.0422(5) 0.5681(4) 0.056(2) Uani 1 1 d . . .
H64 H 0.5680 -0.0914 0.5909 0.068 Uiso 1 1 calc R . .
C65 C 0.6089(7) 0.0324(5) 0.6052(5) 0.063(2) Uani 1 1 d . . .
H65 H 0.5803 0.0335 0.6526 0.075 Uiso 1 1 calc R . .
C66 C 0.6591(6) 0.1070(5) 0.5724(5) 0.058(2) Uani 1 1 d . . .
H66 H 0.6640 0.1577 0.5979 0.070 Uiso 1 1 calc R . .
C67 C 0.7012(6) 0.1054(4) 0.5026(4) 0.0498(18) Uani 1 1 d . . .
H67 H 0.7350 0.1551 0.4808 0.060 Uiso 1 1 calc R . .
C68 C 0.6939(5) 0.0293(4) 0.4636(4) 0.0396(16) Uani 1 1 d . . .
C69 C 1.2184(10) 0.6563(6) 0.3697(6) 0.084(3) Uani 1 1 d . . .
C70 C 0.3734(10) -0.1752(10) 0.1550(11) 0.255(15) Uani 1 1 d D . .
C71 C 0.9307(11) 0.0420(8) 0.6441(8) 0.136(5) Uani 1 1 d . . .
H71A H 0.8979 0.0513 0.5928 0.204 Uiso 1 1 calc R . .
H71B H 0.8878 -0.0104 0.6607 0.204 Uiso 1 1 calc R . .
H71C H 1.0081 0.0412 0.6428 0.204 Uiso 1 1 calc R . .
C72 C 0.9283(11) 0.1084(9) 0.6988(8) 0.134(5) Uani 1 1 d . . .
H72A H 0.9140 0.1544 0.6695 0.161 Uiso 1 1 calc R . .
H72B H 0.8659 0.0883 0.7292 0.161 Uiso 1 1 calc R . .
C73 C 1.0361(15) 0.2041(11) 0.7992(9) 0.172(7) Uani 1 1 d . . .
H73A H 0.9723 0.1897 0.8292 0.206 Uiso 1 1 calc R . .
H73B H 1.0281 0.2503 0.7679 0.206 Uiso 1 1 calc R . .
C74 C 1.1362(14) 0.2307(10) 0.8514(10) 0.185(8) Uani 1 1 d . . .
H74A H 1.1236 0.2624 0.8949 0.278 Uiso 1 1 calc R . .
H74B H 1.1952 0.2649 0.8252 0.278 Uiso 1 1 calc R . .
H74C H 1.1588 0.1831 0.8702 0.278 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'
Ag Ag -0.8971 1.1015 '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'
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'
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
N7 Ag1 N4 139.54(19) . . ?
N7 Ag1 N3 146.02(18) . . ?
N4 Ag1 N3 70.69(18) . . ?
N7 Ag1 N8 71.57(19) . . ?
N4 Ag1 N8 107.61(18) . . ?
N3 Ag1 N8 120.92(18) . . ?
N7 Ag1 Ag2 88.15(14) . . ?
N4 Ag1 Ag2 91.08(12) . . ?
N3 Ag1 Ag2 73.60(12) . . ?
N8 Ag1 Ag2 159.07(14) . . ?
N2 Ag2 N6 150.54(19) . . ?
N2 Ag2 N5 134.4(2) . . ?
N6 Ag2 N5 71.3(2) . . ?
N2 Ag2 N1 71.87(19) . . ?
N6 Ag2 N1 121.18(19) . . ?
N5 Ag2 N1 104.41(18) . . ?
N2 Ag2 Ag1 90.76(13) . . ?
N6 Ag2 Ag1 73.27(14) . . ?
N5 Ag2 Ag1 89.22(13) . . ?
N1 Ag2 Ag1 162.49(14) . . ?
O2 S1 O1 116.4(4) . . ?
O2 S1 O3 114.5(4) . . ?
O1 S1 O3 114.1(3) . . ?
O2 S1 C69 102.5(4) . . ?
O1 S1 C69 104.1(4) . . ?
O3 S1 C69 102.7(5) . . ?
O6 S2 O4 119.7(6) . . ?
O6 S2 O5 117.8(6) . . ?
O4 S2 O5 109.8(5) . . ?
O6 S2 C70 104.3(8) . . ?
O4 S2 C70 105.0(7) . . ?
O5 S2 C70 96.2(7) . . ?
C13 N1 C1 119.8(6) . . ?
C13 N1 Ag2 112.1(4) . . ?
C1 N1 Ag2 127.7(5) . . ?
C14 N2 C15 116.6(5) . . ?
C14 N2 Ag2 115.3(4) . . ?
C15 N2 Ag2 128.0(4) . . ?
C21 N3 C20 115.3(5) . . ?
C21 N3 Ag1 113.7(4) . . ?
C20 N3 Ag1 130.9(4) . . ?
C22 N4 C34 119.3(5) . . ?
C22 N4 Ag1 117.1(4) . . ?
C34 N4 Ag1 123.5(4) . . ?
C47 N5 C35 119.2(6) . . ?
C47 N5 Ag2 116.8(4) . . ?
C35 N5 Ag2 124.0(5) . . ?
C48 N6 C49 116.0(6) . . ?
C48 N6 Ag2 115.1(5) . . ?
C49 N6 Ag2 128.9(4) . . ?
C55 N7 C54 116.7(6) . . ?
C55 N7 Ag1 114.8(5) . . ?
C54 N7 Ag1 128.5(4) . . ?
C56 N8 C68 119.4(6) . . ?
C56 N8 Ag1 113.7(4) . . ?
C68 N8 Ag1 126.0(4) . . ?
C73 O7 C72 116.2(11) . . ?
C2 C1 N1 118.2(7) . . ?
C2 C1 C6 120.9(7) . . ?
N1 C1 C6 120.9(7) . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 122.0(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 116.6(7) . . ?
C5 C6 C7 124.5(7) . . ?
C1 C6 C7 118.9(6) . . ?
C12 C7 C8 117.6(7) . . ?
C12 C7 C6 119.0(6) . . ?
C8 C7 C6 123.3(7) . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 120.5(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.8(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 120.2(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.5(6) . . ?
C7 C12 C13 117.6(6) . . ?
C11 C12 C13 122.8(6) . . ?
N1 C13 C12 123.4(6) . . ?
N1 C13 C14 116.2(6) . . ?
C12 C13 C14 120.3(6) . . ?
N2 C14 C13 123.4(6) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
N2 C15 C16 111.8(6) . . ?
N2 C15 C20 110.4(5) . . ?
C16 C15 C20 112.5(5) . . ?
N2 C15 H15 107.3 . . ?
C16 C15 H15 107.3 . . ?
C20 C15 H15 107.3 . . ?
C15 C16 C17 111.1(6) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 109.8(6) . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 C17 110.4(6) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 113.6(6) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
N3 C20 C19 110.5(5) . . ?
N3 C20 C15 111.3(5) . . ?
C19 C20 C15 109.1(5) . . ?
N3 C20 H20 108.6 . . ?
C19 C20 H20 108.6 . . ?
C15 C20 H20 108.6 . . ?
N3 C21 C22 123.4(6) . . ?
N3 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
N4 C22 C23 124.0(6) . . ?
N4 C22 C21 114.9(5) . . ?
C23 C22 C21 121.0(6) . . ?
C24 C23 C28 118.8(6) . . ?
C24 C23 C22 123.2(6) . . ?
C28 C23 C22 118.1(6) . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.8(8) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 121.5(8) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C23 118.2(7) . . ?
C27 C28 C29 123.7(7) . . ?
C23 C28 C29 118.1(6) . . ?
C30 C29 C34 117.4(7) . . ?
C30 C29 C28 124.2(7) . . ?
C34 C29 C28 118.4(6) . . ?
C31 C30 C29 121.6(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.7(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
N4 C34 C33 117.8(6) . . ?
N4 C34 C29 122.0(6) . . ?
C33 C34 C29 120.1(6) . . ?
N5 C35 C40 122.6(7) . . ?
N5 C35 C36 117.6(6) . . ?
C40 C35 C36 119.8(6) . . ?
C37 C36 C35 120.8(7) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 119.1(8) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 121.1(8) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C35 C40 C39 118.0(7) . . ?
C35 C40 C41 118.2(6) . . ?
C39 C40 C41 123.8(7) . . ?
C42 C41 C46 118.8(8) . . ?
C42 C41 C40 123.0(7) . . ?
C46 C41 C40 118.2(6) . . ?
C43 C42 C41 120.6(9) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 121.4(8) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 119.9(9) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 119.4(8) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C41 C46 C45 119.9(7) . . ?
C41 C46 C47 118.5(7) . . ?
C45 C46 C47 121.6(7) . . ?
N5 C47 C46 123.4(6) . . ?
N5 C47 C48 115.2(6) . . ?
C46 C47 C48 121.3(7) . . ?
N6 C48 C47 121.3(6) . . ?
N6 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
N6 C49 C54 111.1(5) . . ?
N6 C49 C50 109.4(6) . . ?
C54 C49 C50 110.0(6) . . ?
N6 C49 H49 108.8 . . ?
C54 C49 H49 108.8 . . ?
C50 C49 H49 108.7 . . ?
C51 C50 C49 113.7(7) . . ?
C51 C50 H50A 108.8 . . ?
C49 C50 H50A 108.8 . . ?
C51 C50 H50B 108.8 . . ?
C49 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
C50 C51 C52 111.9(7) . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 C53 111.0(6) . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52B 109.4 . . ?
C53 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 111.6(6) . . ?
C54 C53 H53A 109.3 . . ?
C52 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
N7 C54 C49 111.7(6) . . ?
N7 C54 C53 111.0(6) . . ?
C49 C54 C53 113.2(6) . . ?
N7 C54 H54 106.8 . . ?
C49 C54 H54 106.8 . . ?
C53 C54 H54 106.8 . . ?
N7 C55 C56 123.1(6) . . ?
N7 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
N8 C56 C57 123.4(6) . . ?
N8 C56 C55 116.3(6) . . ?
C57 C56 C55 120.3(6) . . ?
C62 C57 C58 118.5(7) . . ?
C62 C57 C56 118.4(6) . . ?
C58 C57 C56 123.0(7) . . ?
C59 C58 C57 119.8(8) . . ?
C59 C58 H58 120.1 . . ?
C57 C58 H58 120.1 . . ?
C60 C59 C58 121.7(8) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C61 C60 C59 120.1(8) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C60 C61 C62 120.6(8) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 119.2(7) . . ?
C57 C62 C63 118.3(6) . . ?
C61 C62 C63 122.5(7) . . ?
C64 C63 C68 118.5(6) . . ?
C64 C63 C62 123.6(6) . . ?
C68 C63 C62 117.9(6) . . ?
C65 C64 C63 121.1(7) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 120.5(7) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C67 C66 C65 119.8(7) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 120.5(7) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
N8 C68 C67 118.0(6) . . ?
N8 C68 C63 122.4(6) . . ?
C67 C68 C63 119.6(6) . . ?
F3 C69 F2 108.7(10) . . ?
F3 C69 F1 107.7(9) . . ?
F2 C69 F1 106.2(8) . . ?
F3 C69 S1 112.3(7) . . ?
F2 C69 S1 111.1(6) . . ?
F1 C69 S1 110.6(8) . . ?
F5 C70 F4 114.3(16) . . ?
F5 C70 F6 112.3(14) . . ?
F4 C70 F6 113.7(15) . . ?
F5 C70 S2 109.6(11) . . ?
F4 C70 S2 106.0(9) . . ?
F6 C70 S2 99.6(10) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O7 C72 C71 112.8(11) . . ?
O7 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
O7 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
O7 C73 C74 115.5(13) . . ?
O7 C73 H73A 108.4 . . ?
C74 C73 H73A 108.4 . . ?
O7 C73 H73B 108.4 . . ?
C74 C73 H73B 108.4 . . ?
H73A C73 H73B 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
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 N7 2.307(5) . ?
Ag1 N4 2.352(5) . ?
Ag1 N3 2.375(5) . ?
Ag1 N8 2.405(5) . ?
Ag1 Ag2 3.0450(11) . ?
Ag2 N2 2.261(5) . ?
Ag2 N6 2.320(6) . ?
Ag2 N5 2.330(5) . ?
Ag2 N1 2.426(5) . ?
S1 O2 1.423(5) . ?
S1 O1 1.423(5) . ?
S1 O3 1.437(5) . ?
S1 C69 1.809(10) . ?
S2 O6 1.403(7) . ?
S2 O4 1.460(7) . ?
S2 O5 1.522(6) . ?
S2 C70 1.751(10) . ?
N1 C13 1.300(8) . ?
N1 C1 1.397(8) . ?
N2 C14 1.264(8) . ?
N2 C15 1.479(8) . ?
N3 C21 1.261(7) . ?
N3 C20 1.466(8) . ?
N4 C22 1.315(8) . ?
N4 C34 1.376(8) . ?
N5 C47 1.303(8) . ?
N5 C35 1.379(8) . ?
N6 C48 1.269(8) . ?
N6 C49 1.487(8) . ?
N7 C55 1.262(8) . ?
N7 C54 1.458(8) . ?
N8 C56 1.297(8) . ?
N8 C68 1.383(8) . ?
F1 C69 1.336(11) . ?
F2 C69 1.325(10) . ?
F3 C69 1.283(11) . ?
F4 C70 1.37(2) . ?
F5 C70 1.296(16) . ?
F6 C70 1.441(17) . ?
O7 C73 1.370(14) . ?
O7 C72 1.387(13) . ?
C1 C2 1.393(10) . ?
C1 C6 1.418(10) . ?
C2 C3 1.363(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.337(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.426(10) . ?
C7 C12 1.405(9) . ?
C7 C8 1.424(10) . ?
C8 C9 1.360(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.451(9) . ?
C13 C14 1.481(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.510(9) . ?
C15 C20 1.539(9) . ?
C15 H15 0.9800 . ?
C16 C17 1.524(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.527(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.511(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.527(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?
C21 C22 1.482(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.436(9) . ?
C23 C24 1.404(9) . ?
C23 C28 1.416(9) . ?
C24 C25 1.370(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.344(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.410(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.450(10) . ?
C29 C30 1.397(10) . ?
C29 C34 1.422(9) . ?
C30 C31 1.359(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.368(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.406(9) . ?
C33 H33 0.9300 . ?
C35 C40 1.402(9) . ?
C35 C36 1.408(9) . ?
C36 C37 1.365(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.403(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.447(10) . ?
C41 C42 1.396(10) . ?
C41 C46 1.400(10) . ?
C42 C43 1.350(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.387(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.408(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.442(9) . ?
C47 C48 1.494(9) . ?
C48 H48 0.9300 . ?
C49 C54 1.525(9) . ?
C49 C50 1.538(10) . ?
C49 H49 0.9800 . ?
C50 C51 1.493(11) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.496(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.536(10) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.526(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9800 . ?
C55 C56 1.488(10) . ?
C55 H55 0.9300 . ?
C56 C57 1.446(9) . ?
C57 C62 1.398(10) . ?
C57 C58 1.416(10) . ?
C58 C59 1.370(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.363(12) . ?
C59 H59 0.9300 . ?
C60 C61 1.360(10) . ?
C60 H60 0.9300 . ?
C61 C62 1.417(9) . ?
C61 H61 0.9300 . ?
C62 C63 1.450(9) . ?
C63 C64 1.397(10) . ?
C63 C68 1.407(9) . ?
C64 C65 1.363(10) . ?
C64 H64 0.9300 . ?
C65 C66 1.395(10) . ?
C65 H65 0.9300 . ?
C66 C67 1.368(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.401(9) . ?
C67 H67 0.9300 . ?
C71 C72 1.450(15) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.394(17) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
