#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/27/8102716.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_8102716
loop_
_publ_author_name
'Li-Hui Zhang'
'Jin Yang'
_publ_section_title
;
 Crystal structure of
 bis[m-1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)disilver(I)]
 5,5'-(p-xylylenediamino)-1,1',3,3'-(benzenetetracarboxylate)
 heptahydrate, [Ag2(C20H22N4)2]2(C24H14N2O8) · 7H2O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              407
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety
'2(C40 H44 Ag2 N8), C24 H14 N2 O8, 3(H4 O), 3(O0.50), 2(O0.25)'
_chemical_formula_sum            'C104 H114 Ag4 N18 O15'
_chemical_formula_weight         2287.61
_chemical_melting_point          ?
_chemical_name_common
;  
1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-5,5'-
(p-\xylylenediamino)-
1,1'3,3'-(benzenetetracarboxylic acid) silver(I)-water
;
_chemical_name_systematic
;
μ-1,1'-(1,4-butanediyl)bis(2-methylbenzimidazole)-5,5'-
(p-xylylenediamino)-1,1',3,3'-(benzenetetracarboxylic acid)
silver(I)-water
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.613(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2340(10)
_cell_length_b                   25.5360(14)
_cell_length_c                   15.9150(8)
_cell_measurement_reflns_used    13112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.0
_cell_volume                     5628.7(6)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [3]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [5]'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.1765
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28891
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         4.23
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [3].
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13112
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1832
_refine_ls_R_factor_gt           0.0598
_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)+(0.0840P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                4576
_reflns_number_total             13112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2995.cff
_cod_data_source_block           zlh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8102716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.96658(3) 0.98631(2) 0.08463(3) 0.04990(17) Uani 1 1 d . . .
Ag2 Ag 0.51417(4) 0.98706(3) -0.10696(3) 0.0672(2) Uani 1 1 d . . .
N8 N 1.1834(3) 1.07301(19) 0.2969(3) 0.0379(11) Uani 1 1 d . . .
N6 N 1.2954(3) 1.0636(2) 0.6651(3) 0.0457(13) Uani 1 1 d . . .
N2 N 0.8167(4) 0.84923(19) -0.0499(3) 0.0444(12) Uani 1 1 d . . .
C16 C 0.7515(4) 0.8856(2) -0.1067(3) 0.0419(15) Uani 1 1 d . . .
C44 C 1.1293(4) 1.1155(3) 0.2492(3) 0.0411(15) Uani 1 1 d . . .
N3 N 0.8810(3) 0.92878(19) -0.0030(3) 0.0385(11) Uani 1 1 d . . .
C14 C 0.7905(4) 0.9350(2) -0.0777(3) 0.0374(14) Uani 1 1 d . . .
N9 N 1.0561(3) 1.0395(2) 0.1815(3) 0.0392(11) Uani 1 1 d . . .
C25 C 0.7319(5) 0.9079(3) 0.1206(4) 0.0551(18) Uani 1 1 d . . .
N4 N 0.6677(4) 0.8673(2) 0.0799(3) 0.0571(15) Uani 1 1 d . . .
C41 C 1.2753(4) 1.0783(3) 0.3791(3) 0.0519(17) Uani 1 1 d . . .
H41A H 1.3138 1.1054 0.3679 0.062 Uiso 1 1 calc R . .
H41B H 1.3107 1.0457 0.3893 0.062 Uiso 1 1 calc R . .
N5 N 0.6003(4) 0.9400(3) 0.0033(3) 0.0533(14) Uani 1 1 d . . .
C38 C 1.2019(4) 1.0650(3) 0.5858(4) 0.0595(18) Uani 1 1 d . . .
H38A H 1.1738 1.0995 0.5819 0.071 Uiso 1 1 calc R . .
H38B H 1.1593 1.0399 0.5954 0.071 Uiso 1 1 calc R . .
N1 N 0.4792(4) 0.8629(2) 0.4127(4) 0.0689(16) Uani 1 1 d . . .
C13 C 0.4356(4) 0.9719(3) 0.5193(4) 0.0537(17) Uani 1 1 d . . .
H13 H 0.3910 0.9530 0.5330 0.064 Uiso 1 1 calc R . .
C39 C 1.2077(4) 1.0527(3) 0.4935(3) 0.0549(18) Uani 1 1 d . . .
H39A H 1.2387 1.0190 0.4984 0.066 Uiso 1 1 calc R . .
H39B H 1.1427 1.0500 0.4453 0.066 Uiso 1 1 calc R . .
C49 C 1.0483(4) 1.0934(3) 0.1772(4) 0.0440(15) Uani 1 1 d . . .
C42 C 1.1370(4) 1.0287(2) 0.2545(3) 0.0363(14) Uani 1 1 d . . .
C33 C 1.3547(4) 1.1073(3) 0.7024(4) 0.0456(15) Uani 1 1 d . . .
C15 C 0.8918(4) 0.8779(3) 0.0105(4) 0.0443(15) Uani 1 1 d . . .
C1 C 0.4590(5) 0.8372(3) 0.5516(4) 0.0567(17) Uani 1 1 d . . .
H1 H 0.4080 0.8607 0.5371 0.068 Uiso 1 1 calc R . .
C48 C 0.9769(5) 1.1265(3) 0.1159(4) 0.0592(18) Uani 1 1 d . . .
H48 H 0.9219 1.1130 0.0683 0.071 Uiso 1 1 calc R . .
C36 C 1.3395(4) 1.0214(3) 0.7142(4) 0.0472(16) Uani 1 1 d . . .
C45 C 1.1408(5) 1.1694(3) 0.2607(4) 0.0566(18) Uani 1 1 d . . .
H45 H 1.1945 1.1838 0.3085 0.068 Uiso 1 1 calc R . .
C11 C 0.4572(4) 0.9552(2) 0.4475(3) 0.0430(14) Uani 1 1 d . . .
C32 C 1.4354(5) 1.0882(3) 0.7760(4) 0.0534(18) Uani 1 1 d . . .
C6 C 0.5038(5) 0.8337(3) 0.4952(4) 0.0592(19) Uani 1 1 d . . .
C40 C 1.2611(4) 1.0921(3) 0.4661(3) 0.0504(16) Uani 1 1 d . . .
H40A H 1.3240 1.0971 0.5168 0.061 Uiso 1 1 calc R . .
H40B H 1.2268 1.1252 0.4559 0.061 Uiso 1 1 calc R . .
C2 C 0.4863(5) 0.8068(3) 0.6319(4) 0.0539(17) Uani 1 1 d . . .
N7 N 1.4237(4) 1.0351(3) 0.7823(3) 0.0556(15) Uani 1 1 d . . .
C10 C 0.4133(5) 0.9062(3) 0.3913(4) 0.0561(17) Uani 1 1 d . . .
H10A H 0.3577 0.8958 0.4024 0.067 Uiso 1 1 calc R . .
H10B H 0.3906 0.9144 0.3262 0.067 Uiso 1 1 calc R . .
C37 C 1.3019(6) 0.9687(3) 0.6963(5) 0.074(2) Uani 1 1 d . . .
H37A H 1.3466 0.9453 0.7409 0.110 Uiso 1 1 calc R . .
H37B H 1.2933 0.9584 0.6353 0.110 Uiso 1 1 calc R . .
H37C H 1.2410 0.9674 0.7006 0.110 Uiso 1 1 calc R . .
C29 C 0.7365(6) 1.0003(3) 0.0978(5) 0.072(2) Uani 1 1 d . . .
H29 H 0.7089 1.0305 0.0648 0.087 Uiso 1 1 calc R . .
O4 O 0.3624(6) 0.8423(3) 0.6660(4) 0.109(2) Uani 1 1 d . . .
C12 C 0.5219(4) 0.9845(3) 0.4287(4) 0.0482(15) Uani 1 1 d . . .
H12 H 0.5375 0.9749 0.3802 0.058 Uiso 1 1 calc R . .
C18 C 0.8020(5) 0.7938(3) -0.0548(5) 0.0593(18) Uani 1 1 d . . .
H18A H 0.8628 0.7765 -0.0187 0.071 Uiso 1 1 calc R . .
H18B H 0.7804 0.7825 -0.1185 0.071 Uiso 1 1 calc R . .
C17 C 0.9795(5) 0.8547(3) 0.0865(4) 0.066(2) Uani 1 1 d . . .
H17A H 0.9738 0.8172 0.0850 0.099 Uiso 1 1 calc R . .
H17B H 0.9847 0.8675 0.1451 0.099 Uiso 1 1 calc R . .
H17C H 1.0361 0.8645 0.0780 0.099 Uiso 1 1 calc R . .
C22 C 0.5896(5) 0.8889(3) 0.0098(4) 0.0530(18) Uani 1 1 d . . .
C5 C 0.5830(5) 0.7985(3) 0.5187(5) 0.067(2) Uani 1 1 d . . .
H5 H 0.6156 0.7953 0.4809 0.081 Uiso 1 1 calc R . .
O1 O 0.7330(5) 0.7284(3) 0.5654(5) 0.112(2) Uani 1 1 d . . .
C3 C 0.5651(6) 0.7732(3) 0.6554(5) 0.064(2) Uani 1 1 d . . .
H3 H 0.5862 0.7536 0.7096 0.077 Uiso 1 1 calc R . .
C46 C 1.0706(6) 1.2001(3) 0.1997(5) 0.0647(19) Uani 1 1 d . . .
H46 H 1.0768 1.2362 0.2064 0.078 Uiso 1 1 calc R . .
C34 C 1.3442(5) 1.1592(3) 0.6782(4) 0.0631(19) Uani 1 1 d . . .
H34 H 1.2897 1.1717 0.6287 0.076 Uiso 1 1 calc R . .
C4 C 0.6105(5) 0.7692(3) 0.5984(5) 0.0615(19) Uani 1 1 d . . .
C31 C 1.5091(5) 1.1211(4) 0.8276(4) 0.067(2) Uani 1 1 d . . .
H31 H 1.5631 1.1086 0.8775 0.081 Uiso 1 1 calc R . .
C24 C 0.6892(5) 0.9522(3) 0.0722(4) 0.0539(17) Uani 1 1 d . . .
C21 C 0.6841(6) 0.8120(3) 0.1091(5) 0.081(2) Uani 1 1 d . . .
H21A H 0.6242 0.7927 0.0791 0.097 Uiso 1 1 calc R . .
H21B H 0.7037 0.8099 0.1753 0.097 Uiso 1 1 calc R . .
C19 C 0.7285(6) 0.7775(3) -0.0193(5) 0.077(2) Uani 1 1 d . . .
H19A H 0.7145 0.7405 -0.0321 0.093 Uiso 1 1 calc R . .
H19B H 0.6691 0.7967 -0.0527 0.093 Uiso 1 1 calc R . .
C35 C 1.4183(6) 1.1919(3) 0.7310(5) 0.072(2) Uani 1 1 d . . .
H35 H 1.4137 1.2276 0.7182 0.086 Uiso 1 1 calc R . .
O3 O 0.4591(5) 0.7841(3) 0.7629(4) 0.111(2) Uani 1 1 d . . .
C7 C 0.4357(7) 0.8109(4) 0.6924(7) 0.086(3) Uani 1 1 d . . .
C47 C 0.9910(6) 1.1800(3) 0.1285(5) 0.070(2) Uani 1 1 d . . .
H47 H 0.9455 1.2028 0.0878 0.085 Uiso 1 1 calc R . .
C20 C 0.7615(6) 0.7869(4) 0.0848(5) 0.085(2) Uani 1 1 d . . .
H20A H 0.7804 0.7537 0.1170 0.102 Uiso 1 1 calc R . .
H20B H 0.8180 0.8094 0.1067 0.102 Uiso 1 1 calc R . .
O2 O 0.7159(5) 0.7024(3) 0.6902(5) 0.120(2) Uani 1 1 d . . .
C26 C 0.8227(6) 0.9097(4) 0.1969(5) 0.079(3) Uani 1 1 d . . .
H26 H 0.8521 0.8797 0.2299 0.095 Uiso 1 1 calc R . .
C23 C 0.5059(5) 0.8583(4) -0.0502(5) 0.078(2) Uani 1 1 d . . .
H23A H 0.5153 0.8223 -0.0317 0.117 Uiso 1 1 calc R . .
H23B H 0.4982 0.8613 -0.1131 0.117 Uiso 1 1 calc R . .
H23C H 0.4490 0.8714 -0.0454 0.117 Uiso 1 1 calc R . .
C30 C 1.5008(6) 1.1722(4) 0.8036(5) 0.080(3) Uani 1 1 d . . .
H30 H 1.5512 1.1950 0.8363 0.096 Uiso 1 1 calc R . .
C28 C 0.8228(6) 1.0022(4) 0.1712(6) 0.085(3) Uani 1 1 d . . .
H28 H 0.8542 1.0342 0.1890 0.102 Uiso 1 1 calc R . .
C27 C 0.8651(6) 0.9582(5) 0.2198(5) 0.082(3) Uani 1 1 d . . .
H27 H 0.9246 0.9611 0.2702 0.098 Uiso 1 1 calc R . .
C8 C 0.6932(6) 0.7293(4) 0.6183(7) 0.080(2) Uani 1 1 d . . .
C50 C 0.7426(4) 0.9797(3) -0.1205(4) 0.0432(14) Uani 1 1 d . . .
H50 H 0.7679 1.0128 -0.0999 0.052 Uiso 1 1 calc R . .
C53 C 1.1709(5) 0.9757(3) 0.2836(4) 0.0567(18) Uani 1 1 d . . .
H53A H 1.2310 0.9770 0.3374 0.085 Uiso 1 1 calc R . .
H53B H 1.1800 0.9579 0.2346 0.085 Uiso 1 1 calc R . .
H53C H 1.1240 0.9572 0.2979 0.085 Uiso 1 1 calc R . .
C52 C 0.6152(4) 0.9235(3) -0.2246(4) 0.0544(18) Uani 1 1 d . . .
H52 H 0.5551 0.9207 -0.2741 0.065 Uiso 1 1 calc R . .
C51 C 0.6551(5) 0.9731(3) -0.1957(4) 0.0554(18) Uani 1 1 d . . .
H51 H 0.6218 1.0025 -0.2279 0.067 Uiso 1 1 calc R . .
C54 C 0.6626(4) 0.8790(3) -0.1817(4) 0.0495(16) Uani 1 1 d . . .
H54 H 0.6368 0.8459 -0.2015 0.059 Uiso 1 1 calc R . .
O1W O 0.2260(5) 0.8898(4) 0.5002(5) 0.055(2) Uani 0.50 1 d PD . .
O2W O 0.7803(6) 0.6412(3) 0.4755(6) 0.055(2) Uani 0.50 1 d PD . .
O4W O 0.7355(8) 0.6036(3) 0.6270(8) 0.073(3) Uani 0.50 1 d PD . .
O3W O 0.8583(9) 0.7822(5) 0.5092(8) 0.032(3) Uiso 0.25 1 d P . .
O5W O 0.1690(8) 0.8423(5) 0.3271(7) 0.019(3) Uani 0.25 1 d PU . .
O7W O 0.2516(13) 0.8454(7) 0.7710(11) 0.077(6) Uani 0.25 1 d PD . .
O6W O 0.0480(10) 0.9486(9) 0.5191(19) 0.274(15) Uani 0.50 1 d P . .
O8W O 0.4956(10) 0.6860(5) 0.8186(9) 0.040(4) Uani 0.25 1 d P . .
O9W O 0.3283(10) 0.7565(6) 0.8342(9) 0.137(5) Uani 0.50 1 d PDU . .
H4WB H 0.711(8) 0.605(5) 0.5688(17) 0.205 Uiso 1 1 d D . .
H4WA H 0.784(6) 0.585(5) 0.645(7) 0.205 Uiso 1 1 d D . .
H2WA H 0.723(3) 0.649(4) 0.462(7) 0.205 Uiso 1 1 d D . .
H2WB H 0.815(6) 0.668(3) 0.482(9) 0.205 Uiso 1 1 d D . .
H1WB H 0.264(7) 0.914(3) 0.508(8) 0.205 Uiso 1 1 d D . .
H1WA H 0.250(8) 0.863(3) 0.532(8) 0.205 Uiso 1 1 d D . .
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'
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
_geom_angle_publ_flag
N3 Ag1 N9 175.20(18) . . ?
N3 Ag1 Ag1 85.57(12) . 3_775 ?
N9 Ag1 Ag1 97.80(12) . 3_775 ?
N5 Ag2 N7 178.46(19) . 1_454 ?
C42 N8 C44 108.3(4) . . ?
C42 N8 C41 128.7(5) . . ?
C44 N8 C41 123.0(5) . . ?
C36 N6 C33 108.4(5) . . ?
C36 N6 C38 126.7(6) . . ?
C33 N6 C38 124.9(6) . . ?
C15 N2 C16 105.3(5) . . ?
C15 N2 C18 129.6(5) . . ?
C16 N2 C18 125.0(5) . . ?
N2 C16 C14 107.5(5) . . ?
N2 C16 C54 131.0(6) . . ?
C14 C16 C54 121.5(6) . . ?
N8 C44 C45 133.7(5) . . ?
N8 C44 C49 104.6(5) . . ?
C45 C44 C49 121.7(6) . . ?
C15 N3 C14 105.2(4) . . ?
C15 N3 Ag1 126.1(4) . . ?
C14 N3 Ag1 127.6(4) . . ?
C50 C14 C16 121.7(5) . . ?
C50 C14 N3 130.1(5) . . ?
C16 C14 N3 108.2(5) . . ?
C42 N9 C49 106.3(4) . . ?
C42 N9 Ag1 126.7(4) . . ?
C49 N9 Ag1 126.7(3) . . ?
C24 C25 N4 106.1(6) . . ?
C24 C25 C26 121.5(8) . . ?
N4 C25 C26 132.4(8) . . ?
C22 N4 C25 106.6(6) . . ?
C22 N4 C21 128.3(7) . . ?
C25 N4 C21 125.1(6) . . ?
N8 C41 C40 112.7(5) . . ?
N8 C41 H41A 109.1 . . ?
C40 C41 H41A 109.1 . . ?
N8 C41 H41B 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C22 N5 C24 105.8(5) . . ?
C22 N5 Ag2 125.4(4) . . ?
C24 N5 Ag2 127.4(5) . . ?
N6 C38 C39 113.4(5) . . ?
N6 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
N6 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C6 N1 C10 120.8(6) . . ?
C12 C13 C11 122.1(6) 3_676 . ?
C12 C13 H13 118.9 3_676 . ?
C11 C13 H13 118.9 . . ?
C40 C39 C38 113.7(5) . . ?
C40 C39 H39A 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
N9 C49 C48 131.4(6) . . ?
N9 C49 C44 109.4(5) . . ?
C48 C49 C44 119.1(6) . . ?
N9 C42 N8 111.4(5) . . ?
N9 C42 C53 123.5(5) . . ?
N8 C42 C53 125.2(5) . . ?
C34 C33 C32 122.4(6) . . ?
C34 C33 N6 132.2(6) . . ?
C32 C33 N6 105.4(6) . . ?
N3 C15 N2 113.9(5) . . ?
N3 C15 C17 122.1(6) . . ?
N2 C15 C17 124.0(6) . . ?
C6 C1 C2 122.3(7) . . ?
C6 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C47 C48 C49 117.8(6) . . ?
C47 C48 H48 121.1 . . ?
C49 C48 H48 121.1 . . ?
N7 C36 N6 110.0(6) . . ?
N7 C36 C37 124.9(7) . . ?
N6 C36 C37 125.1(6) . . ?
C46 C45 C44 117.3(6) . . ?
C46 C45 H45 121.4 . . ?
C44 C45 H45 121.4 . . ?
C12 C11 C13 117.1(6) . . ?
C12 C11 C10 120.2(5) . . ?
C13 C11 C10 122.8(6) . . ?
C31 C32 N7 131.3(7) . . ?
C31 C32 C33 120.6(8) . . ?
N7 C32 C33 108.1(6) . . ?
C1 C6 N1 125.1(7) . . ?
C1 C6 C5 118.6(7) . . ?
N1 C6 C5 116.3(7) . . ?
C39 C40 C41 114.5(5) . . ?
C39 C40 H40A 108.6 . . ?
C41 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C41 C40 H40B 108.6 . . ?
H40A C40 H40B 107.6 . . ?
C3 C2 C1 118.7(7) . . ?
C3 C2 C7 119.8(8) . . ?
C1 C2 C7 121.4(8) . . ?
C36 N7 C32 108.0(5) . . ?
C36 N7 Ag2 126.6(5) . 1_656 ?
C32 N7 Ag2 124.8(4) . 1_656 ?
N1 C10 C11 113.7(5) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C29 C24 118.9(8) . . ?
C28 C29 H29 120.5 . . ?
C24 C29 H29 120.5 . . ?
C11 C12 C13 120.8(5) . 3_676 ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 3_676 . ?
N2 C18 C19 112.2(6) . . ?
N2 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N2 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C22 N4 111.6(6) . . ?
N5 C22 C23 125.3(6) . . ?
N4 C22 C23 123.1(8) . . ?
C4 C5 C6 118.9(7) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C45 C46 C47 122.7(7) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C33 C34 C35 116.4(7) . . ?
C33 C34 H34 121.8 . . ?
C35 C34 H34 121.8 . . ?
C3 C4 C5 122.1(7) . . ?
C3 C4 C8 120.7(8) . . ?
C5 C4 C8 117.1(8) . . ?
C30 C31 C32 117.8(7) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
C25 C24 N5 109.9(7) . . ?
C25 C24 C29 119.7(7) . . ?
N5 C24 C29 130.4(7) . . ?
N4 C21 C20 111.6(6) . . ?
N4 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
N4 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C18 C19 C20 113.6(7) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C34 C35 C30 121.0(8) . . ?
C34 C35 H35 119.5 . . ?
C30 C35 H35 119.5 . . ?
O3 C7 O4 121.5(10) . . ?
O3 C7 C2 121.7(9) . . ?
O4 C7 C2 116.7(9) . . ?
C46 C47 C48 121.3(6) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C21 C20 C19 113.4(7) . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C19 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C27 C26 C25 116.2(8) . . ?
C27 C26 H26 121.9 . . ?
C25 C26 H26 121.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C31 C30 C35 121.7(7) . . ?
C31 C30 H30 119.1 . . ?
C35 C30 H30 119.1 . . ?
C29 C28 C27 121.4(8) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C27 C26 122.2(8) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
O1 C8 O2 126.2(9) . . ?
O1 C8 C4 117.7(9) . . ?
O2 C8 C4 116.0(9) . . ?
C14 C50 C51 116.8(6) . . ?
C14 C50 H50 121.6 . . ?
C51 C50 H50 121.6 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C52 C51 121.5(6) . . ?
C54 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C50 C51 C52 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C52 C54 C16 116.8(6) . . ?
C52 C54 H54 121.6 . . ?
C16 C54 H54 121.6 . . ?
H1WB O1W H1WA 114(4) . . ?
H2WA O2W H2WB 111(4) . . ?
H4WB O4W H4WA 110(4) . . ?
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 N3 2.071(4) . ?
Ag1 N9 2.081(4) . ?
Ag1 Ag1 3.3265(9) 3_775 ?
Ag2 N5 2.080(5) . ?
Ag2 N7 2.118(5) 1_454 ?
N8 C42 1.357(7) . ?
N8 C44 1.383(7) . ?
N8 C41 1.471(6) . ?
N6 C36 1.337(8) . ?
N6 C33 1.402(8) . ?
N6 C38 1.458(7) . ?
N2 C15 1.362(7) . ?
N2 C16 1.384(7) . ?
N2 C18 1.430(8) . ?
C16 C14 1.389(8) . ?
C16 C54 1.392(8) . ?
C44 C45 1.390(9) . ?
C44 C49 1.406(8) . ?
N3 C15 1.315(7) . ?
N3 C14 1.405(6) . ?
C14 C50 1.373(8) . ?
N9 C42 1.323(6) . ?
N9 C49 1.381(8) . ?
C25 C24 1.370(10) . ?
C25 N4 1.386(9) . ?
C25 C26 1.411(10) . ?
N4 C22 1.363(8) . ?
N4 C21 1.477(9) . ?
C41 C40 1.529(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N5 C22 1.325(9) . ?
N5 C24 1.376(8) . ?
C38 C39 1.541(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
N1 C6 1.417(8) . ?
N1 C10 1.436(9) . ?
C13 C12 1.377(9) 3_676 ?
C13 C11 1.381(8) . ?
C13 H13 0.9300 . ?
C39 C40 1.469(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C49 C48 1.404(9) . ?
C42 C53 1.453(8) . ?
C33 C34 1.371(10) . ?
C33 C32 1.387(9) . ?
C15 C17 1.502(8) . ?
C1 C6 1.337(9) . ?
C1 C2 1.403(9) . ?
C1 H1 0.9300 . ?
C48 C47 1.384(10) . ?
C48 H48 0.9300 . ?
C36 N7 1.335(8) . ?
C36 C37 1.442(10) . ?
C45 C46 1.355(9) . ?
C45 H45 0.9300 . ?
C11 C12 1.367(8) . ?
C11 C10 1.522(9) . ?
C32 C31 1.367(10) . ?
C32 N7 1.377(9) . ?
C6 C5 1.426(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C2 C3 1.395(10) . ?
C2 C7 1.466(11) . ?
N7 Ag2 2.118(5) 1_656 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C29 C28 1.347(11) . ?
C29 C24 1.397(10) . ?
C29 H29 0.9300 . ?
O4 C7 1.294(11) . ?
C12 C13 1.377(9) 3_676 ?
C12 H12 0.9300 . ?
C18 C19 1.507(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 C23 1.461(10) . ?
C5 C4 1.378(10) . ?
C5 H5 0.9300 . ?
O1 C8 1.226(10) . ?
C3 C4 1.355(10) . ?
C3 H3 0.9300 . ?
C46 C47 1.368(10) . ?
C46 H46 0.9300 . ?
C34 C35 1.373(10) . ?
C34 H34 0.9300 . ?
C4 C8 1.547(11) . ?
C31 C30 1.353(11) . ?
C31 H31 0.9300 . ?
C21 C20 1.527(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 C20 1.538(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C35 C30 1.398(11) . ?
C35 H35 0.9300 . ?
O3 C7 1.234(11) . ?
C47 H47 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
O2 C8 1.253(10) . ?
C26 C27 1.374(12) . ?
C26 H26 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C30 H30 0.9300 . ?
C28 C27 1.366(13) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C50 C51 1.381(8) . ?
C50 H50 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 C54 1.367(9) . ?
C52 C51 1.398(9) . ?
C52 H52 0.9300 . ?
C51 H51 0.9300 . ?
C54 H54 0.9300 . ?
O1W H1WB 0.82(2) . ?
O1W H1WA 0.83(2) . ?
O2W H2WA 0.83(2) . ?
O2W H2WB 0.84(2) . ?
O4W H4WB 0.84(2) . ?
O4W H4WA 0.83(2) . ?
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
C15 N2 C16 C14 -0.1(6) . . . . ?
C18 N2 C16 C14 177.6(5) . . . . ?
C15 N2 C16 C54 178.9(6) . . . . ?
C18 N2 C16 C54 -3.4(10) . . . . ?
C42 N8 C44 C45 179.8(6) . . . . ?
C41 N8 C44 C45 -0.4(10) . . . . ?
C42 N8 C44 C49 0.6(6) . . . . ?
C41 N8 C44 C49 -179.6(5) . . . . ?
N9 Ag1 N3 C15 -21(2) . . . . ?
Ag1 Ag1 N3 C15 113.9(5) 3_775 . . . ?
N9 Ag1 N3 C14 145.4(19) . . . . ?
Ag1 Ag1 N3 C14 -79.9(4) 3_775 . . . ?
N2 C16 C14 C50 -179.8(5) . . . . ?
C54 C16 C14 C50 1.1(9) . . . . ?
N2 C16 C14 N3 0.7(6) . . . . ?
C54 C16 C14 N3 -178.4(5) . . . . ?
C15 N3 C14 C50 179.5(6) . . . . ?
Ag1 N3 C14 C50 11.1(8) . . . . ?
C15 N3 C14 C16 -1.1(6) . . . . ?
Ag1 N3 C14 C16 -169.5(4) . . . . ?
N3 Ag1 N9 C42 31(2) . . . . ?
Ag1 Ag1 N9 C42 -103.6(4) 3_775 . . . ?
N3 Ag1 N9 C49 -156.4(19) . . . . ?
Ag1 Ag1 N9 C49 69.2(4) 3_775 . . . ?
C24 C25 N4 C22 -0.3(7) . . . . ?
C26 C25 N4 C22 177.9(7) . . . . ?
C24 C25 N4 C21 179.4(6) . . . . ?
C26 C25 N4 C21 -2.3(11) . . . . ?
C42 N8 C41 C40 -102.9(7) . . . . ?
C44 N8 C41 C40 77.3(7) . . . . ?
N7 Ag2 N5 C22 83(9) 1_454 . . . ?
N7 Ag2 N5 C24 -113(9) 1_454 . . . ?
C36 N6 C38 C39 -85.5(7) . . . . ?
C33 N6 C38 C39 94.3(7) . . . . ?
N6 C38 C39 C40 -65.6(8) . . . . ?
C42 N9 C49 C48 -178.5(6) . . . . ?
Ag1 N9 C49 C48 7.5(9) . . . . ?
C42 N9 C49 C44 1.6(6) . . . . ?
Ag1 N9 C49 C44 -172.3(4) . . . . ?
N8 C44 C49 N9 -1.4(6) . . . . ?
C45 C44 C49 N9 179.3(5) . . . . ?
N8 C44 C49 C48 178.8(5) . . . . ?
C45 C44 C49 C48 -0.5(9) . . . . ?
C49 N9 C42 N8 -1.3(6) . . . . ?
Ag1 N9 C42 N8 172.7(3) . . . . ?
C49 N9 C42 C53 179.4(5) . . . . ?
Ag1 N9 C42 C53 -6.6(8) . . . . ?
C44 N8 C42 N9 0.4(6) . . . . ?
C41 N8 C42 N9 -179.4(5) . . . . ?
C44 N8 C42 C53 179.8(5) . . . . ?
C41 N8 C42 C53 -0.1(9) . . . . ?
C36 N6 C33 C34 179.6(6) . . . . ?
C38 N6 C33 C34 -0.3(10) . . . . ?
C36 N6 C33 C32 -0.1(6) . . . . ?
C38 N6 C33 C32 -180.0(5) . . . . ?
C14 N3 C15 N2 1.0(6) . . . . ?
Ag1 N3 C15 N2 169.7(4) . . . . ?
C14 N3 C15 C17 -178.7(5) . . . . ?
Ag1 N3 C15 C17 -10.0(8) . . . . ?
C16 N2 C15 N3 -0.6(7) . . . . ?
C18 N2 C15 N3 -178.2(5) . . . . ?
C16 N2 C15 C17 179.1(6) . . . . ?
C18 N2 C15 C17 1.5(10) . . . . ?
N9 C49 C48 C47 -178.5(6) . . . . ?
C44 C49 C48 C47 1.3(9) . . . . ?
C33 N6 C36 N7 0.7(6) . . . . ?
C38 N6 C36 N7 -179.4(5) . . . . ?
C33 N6 C36 C37 -179.0(5) . . . . ?
C38 N6 C36 C37 0.8(9) . . . . ?
N8 C44 C45 C46 -179.1(6) . . . . ?
C49 C44 C45 C46 0.1(9) . . . . ?
C12 C13 C11 C12 -1.0(9) 3_676 . . . ?
C12 C13 C11 C10 178.0(6) 3_676 . . . ?
C34 C33 C32 C31 -0.5(9) . . . . ?
N6 C33 C32 C31 179.2(6) . . . . ?
C34 C33 C32 N7 179.8(6) . . . . ?
N6 C33 C32 N7 -0.5(6) . . . . ?
C2 C1 C6 N1 179.3(6) . . . . ?
C2 C1 C6 C5 -1.1(10) . . . . ?
C10 N1 C6 C1 11.3(10) . . . . ?
C10 N1 C6 C5 -168.3(6) . . . . ?
C38 C39 C40 C41 174.9(5) . . . . ?
N8 C41 C40 C39 61.7(7) . . . . ?
C6 C1 C2 C3 2.3(10) . . . . ?
C6 C1 C2 C7 -179.4(6) . . . . ?
N6 C36 N7 C32 -1.0(6) . . . . ?
C37 C36 N7 C32 178.7(6) . . . . ?
N6 C36 N7 Ag2 170.4(3) . . . 1_656 ?
C37 C36 N7 Ag2 -9.9(8) . . . 1_656 ?
C31 C32 N7 C36 -178.8(6) . . . . ?
C33 C32 N7 C36 0.9(7) . . . . ?
C31 C32 N7 Ag2 9.7(10) . . . 1_656 ?
C33 C32 N7 Ag2 -170.6(4) . . . 1_656 ?
C6 N1 C10 C11 75.3(8) . . . . ?
C12 C11 C10 N1 73.4(7) . . . . ?
C13 C11 C10 N1 -105.6(7) . . . . ?
C13 C11 C12 C13 1.0(9) . . . 3_676 ?
C10 C11 C12 C13 -178.1(5) . . . 3_676 ?
C15 N2 C18 C19 104.7(8) . . . . ?
C16 N2 C18 C19 -72.5(8) . . . . ?
C24 N5 C22 N4 0.0(7) . . . . ?
Ag2 N5 C22 N4 167.5(4) . . . . ?
C24 N5 C22 C23 -179.5(6) . . . . ?
Ag2 N5 C22 C23 -12.0(9) . . . . ?
C25 N4 C22 N5 0.2(7) . . . . ?
C21 N4 C22 N5 -179.5(6) . . . . ?
C25 N4 C22 C23 179.7(6) . . . . ?
C21 N4 C22 C23 -0.1(10) . . . . ?
C1 C6 C5 C4 0.2(10) . . . . ?
N1 C6 C5 C4 179.8(6) . . . . ?
C1 C2 C3 C4 -2.5(9) . . . . ?
C7 C2 C3 C4 179.2(6) . . . . ?
C44 C45 C46 C47 -0.4(10) . . . . ?
C32 C33 C34 C35 0.0(9) . . . . ?
N6 C33 C34 C35 -179.7(6) . . . . ?
C2 C3 C4 C5 1.7(10) . . . . ?
C2 C3 C4 C8 -175.4(6) . . . . ?
C6 C5 C4 C3 -0.5(10) . . . . ?
C6 C5 C4 C8 176.7(6) . . . . ?
N7 C32 C31 C30 178.9(7) . . . . ?
C33 C32 C31 C30 -0.8(10) . . . . ?
N4 C25 C24 N5 0.3(7) . . . . ?
C26 C25 C24 N5 -178.2(5) . . . . ?
N4 C25 C24 C29 179.3(5) . . . . ?
C26 C25 C24 C29 0.8(10) . . . . ?
C22 N5 C24 C25 -0.2(7) . . . . ?
Ag2 N5 C24 C25 -167.4(4) . . . . ?
C22 N5 C24 C29 -179.0(6) . . . . ?
Ag2 N5 C24 C29 13.9(10) . . . . ?
C28 C29 C24 C25 -1.3(10) . . . . ?
C28 C29 C24 N5 177.4(6) . . . . ?
C22 N4 C21 C20 108.9(8) . . . . ?
C25 N4 C21 C20 -70.8(9) . . . . ?
N2 C18 C19 C20 -66.5(8) . . . . ?
C33 C34 C35 C30 1.7(10) . . . . ?
C3 C2 C7 O3 -2.1(11) . . . . ?
C1 C2 C7 O3 179.7(7) . . . . ?
C3 C2 C7 O4 -179.1(7) . . . . ?
C1 C2 C7 O4 2.6(11) . . . . ?
C45 C46 C47 C48 1.2(11) . . . . ?
C49 C48 C47 C46 -1.7(10) . . . . ?
N4 C21 C20 C19 -71.4(9) . . . . ?
C18 C19 C20 C21 134.8(8) . . . . ?
C24 C25 C26 C27 0.2(10) . . . . ?
N4 C25 C26 C27 -177.8(7) . . . . ?
C32 C31 C30 C35 2.5(11) . . . . ?
C34 C35 C30 C31 -3.1(11) . . . . ?
C24 C29 C28 C27 0.8(11) . . . . ?
C29 C28 C27 C26 0.2(12) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C3 C4 C8 O1 -178.3(7) . . . . ?
C5 C4 C8 O1 4.5(11) . . . . ?
C3 C4 C8 O2 -1.5(11) . . . . ?
C5 C4 C8 O2 -178.7(7) . . . . ?
C16 C14 C50 C51 -2.0(8) . . . . ?
N3 C14 C50 C51 177.4(5) . . . . ?
C14 C50 C51 C52 2.5(9) . . . . ?
C54 C52 C51 C50 -2.3(10) . . . . ?
C51 C52 C54 C16 1.2(9) . . . . ?
N2 C16 C54 C52 -179.6(6) . . . . ?
C14 C16 C54 C52 -0.7(9) . . . . ?
