#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/65/2206533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206533
loop_
_publ_author_name
'Letitia M. Gruia'
'Fernande D. Rochon'
'André L. Beauchamp'
_publ_section_title
;catena-Poly[[silver(I)-μ₂-1,1'-dimethyl-2,2'-biimidazole-κN³:N^3'^]
 nitrate 1.167-hydrate methanol 0.33-solvate]
;
_journal_coeditor_code           RZ6102
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1604
_journal_page_last               m1606
_journal_paper_doi               10.1107/S1600536805023044
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Ag (C8 H10 N4)] N O3, 1.167H2 O, 0.33C H4 O'
_chemical_formula_moiety
'C8 H10 Ag1 N4 +, N O3 -, 1.167H2 O, 0.33C H4 O'
_chemical_formula_sum            'C8.33 H13.33 Ag N3 O4.5'
_chemical_formula_weight         363.44
_chemical_name_systematic
;
catena-Poly[[silver(I)-μ₂-1,1'-dimethyl-2,2'-biimidazole-\kN³:N^3'^]
nitrate 1.167-hydrate methanol 0.33-solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.3420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   8.34970(10)
_cell_length_b                   23.0390(2)
_cell_length_c                   21.3683(2)
_cell_measurement_reflns_used    24951
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.88
_cell_measurement_theta_min      2.82
_cell_volume                     4103.60(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49852
_diffrn_reflns_theta_full        72.99
_diffrn_reflns_theta_max         72.99
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        -0.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.05
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0470
_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)+(0.0883P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                5837
_reflns_number_total             8069
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6102.cif
_cod_data_source_block           I
_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 1527 2010-12-29 10:47:43Z saulius 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8.33 H13.33 Ag1 N3 O4.5'
_cod_database_code               2206533
_cod_database_fobs_code          2206533
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ag1 0.40172(5) 0.773068(15) 0.314511(17) 0.06312(13) Uani d . 1 . . Ag
Ag2 0.06620(4) 0.727548(15) 0.280294(16) 0.06484(13) Uani d . 1 . . Ag
Ag3 -0.28122(5) 0.769567(16) 0.253897(17) 0.06506(13) Uani d . 1 . . Ag
N11 0.4895(5) 0.69338(17) 0.35132(18) 0.0623(10) Uani d . 1 . . N
C12 0.5579(6) 0.64951(19) 0.3227(2) 0.0565(10) Uani d . 1 . . C
N13 0.6162(5) 0.61018(18) 0.3641(2) 0.0707(11) Uani d . 1 . . N
C14 0.5832(8) 0.6304(3) 0.4224(3) 0.0924(19) Uani d . 1 . . C
H14 0.6104 0.6127 0.4606 0.111 Uiso calc R 1 . . H
C15 0.5036(8) 0.6812(2) 0.4135(2) 0.0804(16) Uani d . 1 . . C
H15 0.4647 0.7041 0.4450 0.097 Uiso calc R 1 . . H
C16 0.7133(8) 0.5590(3) 0.3528(3) 0.098(2) Uani d . 1 . . C
H16A 0.7364 0.5575 0.3093 0.147 Uiso calc R 1 . . H
H16B 0.6554 0.5247 0.3635 0.147 Uiso calc R 1 . . H
H16C 0.8119 0.5610 0.3781 0.147 Uiso calc R 1 . . H
N21 0.3055(5) 0.84544(17) 0.26406(18) 0.0601(9) Uani d . 1 . . N
C22 0.2242(6) 0.8452(2) 0.2089(2) 0.0596(11) Uani d . 1 . . C
N23 0.1597(5) 0.89782(18) 0.1967(2) 0.0713(11) Uani d . 1 . . N
C24 0.2014(7) 0.9328(2) 0.2469(3) 0.0794(16) Uani d . 1 . . C
H24 0.1729 0.9715 0.2520 0.095 Uiso calc R 1 . . H
C25 0.2927(7) 0.8998(2) 0.2875(3) 0.0735(14) Uani d . 1 . . C
H25 0.3395 0.9125 0.3257 0.088 Uiso calc R 1 . . H
C26 0.0513(8) 0.9147(3) 0.1436(3) 0.105(2) Uani d . 1 . . C
H26A 0.1096 0.9367 0.1142 0.157 Uiso calc R 1 . . H
H26B -0.0341 0.9381 0.1582 0.157 Uiso calc R 1 . . H
H26C 0.0073 0.8806 0.1234 0.157 Uiso calc R 1 . . H
N31 0.1512(6) 0.74343(18) 0.1904(2) 0.0670(11) Uani d . 1 . . N
C32 0.2041(6) 0.7926(2) 0.1699(2) 0.0613(11) Uani d . 1 . . C
N33 0.2432(5) 0.7881(2) 0.1096(2) 0.0777(13) Uani d . 1 . . N
C34 0.2127(8) 0.7326(3) 0.0914(3) 0.093(2) Uani d . 1 . . C
H34 0.2287 0.7167 0.0523 0.112 Uiso calc R 1 . . H
C35 0.1548(8) 0.7050(3) 0.1409(3) 0.0876(18) Uani d . 1 . . C
H35 0.1226 0.6664 0.1416 0.105 Uiso calc R 1 . . H
C36 0.3183(8) 0.8328(4) 0.0714(3) 0.119(3) Uani d . 1 . . C
H36A 0.4122 0.8170 0.0539 0.178 Uiso calc R 1 . . H
H36B 0.3480 0.8656 0.0973 0.178 Uiso calc R 1 . . H
H36C 0.2435 0.8449 0.0381 0.178 Uiso calc R 1 . . H
N41 -0.0067(5) 0.73722(16) 0.37323(19) 0.0629(10) Uani d . 1 . . N
C42 -0.0747(6) 0.7820(2) 0.3988(2) 0.0571(11) Uani d . 1 . . C
N43 -0.1088(5) 0.76994(19) 0.4585(2) 0.0686(11) Uani d . 1 . . N
C44 -0.0597(7) 0.7146(3) 0.4708(3) 0.0784(15) Uani d . 1 . . C
H44 -0.0689 0.6944 0.5081 0.094 Uiso calc R 1 . . H
C45 0.0050(7) 0.6948(2) 0.4185(3) 0.0763(15) Uani d . 1 . . C
H45 0.0502 0.6583 0.4138 0.092 Uiso calc R 1 . . H
C46 -0.1978(8) 0.8051(3) 0.5023(3) 0.0904(19) Uani d . 1 . . C
H46A -0.2901 0.7839 0.5143 0.136 Uiso calc R 1 . . H
H46B -0.2317 0.8407 0.4823 0.136 Uiso calc R 1 . . H
H46C -0.1296 0.8136 0.5389 0.136 Uiso calc R 1 . . H
N51 -0.1957(5) 0.83917(18) 0.31000(17) 0.0625(10) Uani d . 1 . . N
C52 -0.1142(5) 0.8366(2) 0.3655(2) 0.0572(11) Uani d . 1 . . C
N53 -0.0721(5) 0.89042(17) 0.38506(19) 0.0641(10) Uani d . 1 . . N
C54 -0.1312(7) 0.9287(2) 0.3407(3) 0.0800(15) Uani d . 1 . . C
H54 -0.1207 0.9689 0.3417 0.096 Uiso calc R 1 . . H
C55 -0.2078(7) 0.8969(2) 0.2951(3) 0.0771(15) Uani d . 1 . . C
H55 -0.2607 0.9118 0.2592 0.093 Uiso calc R 1 . . H
C56 0.0343(7) 0.9061(3) 0.4401(3) 0.0869(17) Uani d . 1 . . C
H56A -0.0274 0.9246 0.4710 0.130 Uiso calc R 1 . . H
H56B 0.1160 0.9322 0.4274 0.130 Uiso calc R 1 . . H
H56C 0.0836 0.8716 0.4576 0.130 Uiso calc R 1 . . H
N61 -0.3710(5) 0.68897(19) 0.22095(18) 0.0680(11) Uani d . 1 . . N
C62 -0.4294(6) 0.6463(2) 0.2544(2) 0.0575(11) Uani d . 1 . . C
N63 -0.4765(5) 0.60112(19) 0.2171(2) 0.0731(11) Uani d . 1 . . N
C64 -0.4474(8) 0.6164(3) 0.1571(3) 0.093(2) Uani d . 1 . . C
H64 -0.4679 0.5940 0.1213 0.112 Uiso calc R 1 . . H
C65 -0.3832(8) 0.6701(3) 0.1595(3) 0.0896(18) Uani d . 1 . . C
H65 -0.3520 0.6911 0.1252 0.108 Uiso calc R 1 . . H
C66 -0.5573(7) 0.5482(3) 0.2340(3) 0.095(2) Uani d . 1 . . C
H66A -0.6484 0.5418 0.2053 0.143 Uiso calc R 1 . . H
H66B -0.5924 0.5517 0.2758 0.143 Uiso calc R 1 . . H
H66C -0.4846 0.5161 0.2320 0.143 Uiso calc R 1 . . H
N1 0.4182(6) 0.8426(2) 0.4510(2) 0.0716(11) Uani d D 1 . . N
O11 0.3201(6) 0.8030(2) 0.4414(2) 0.1016(14) Uani d D 1 . . O
O12 0.4285(6) 0.8675(2) 0.5014(2) 0.1075(15) Uani d D 1 . . O
O13 0.5066(6) 0.8548(3) 0.40988(19) 0.1143(17) Uani d D 1 . . O
N2A 0.037(6) 0.5925(18) 0.271(3) 0.089(3) Uani d PD 0.30 A 2 N
O21A 0.161(5) 0.6180(18) 0.2887(14) 0.111(3) Uani d PD 0.30 A 2 O
O22A 0.030(6) 0.5390(18) 0.270(5) 0.138(5) Uani d PD 0.30 A 2 O
O23A -0.056(9) 0.620(3) 0.235(3) 0.130(3) Uani d PD 0.30 A 2 O
N2B 0.068(2) 0.5864(7) 0.2741(13) 0.089(3) Uani d PD 0.70 B 1 N
O21B 0.1462(19) 0.6152(7) 0.3134(4) 0.111(3) Uani d PD 0.70 B 1 O
O22B 0.075(2) 0.5328(7) 0.274(2) 0.138(5) Uani d PD 0.70 B 1 O
O23B -0.027(4) 0.6116(13) 0.2377(11) 0.130(3) Uani d PD 0.70 B 1 O
N3 -0.2910(7) 0.8372(3) 0.1211(2) 0.0935(16) Uani d D 1 . . N
O31 -0.2006(8) 0.7957(3) 0.1300(3) 0.1293(19) Uani d D 1 . . O
O32 -0.2911(6) 0.8643(3) 0.0716(2) 0.130(2) Uani d D 1 . . O
O33 -0.3727(6) 0.8530(3) 0.1633(2) 0.139(2) Uani d D 1 . . O
O1 -0.0652(2) 0.9368(2) 0.60866(12) 0.1361(19) Uani d D 1 . . O
H1A -0.1380 0.9430 0.5820 0.204 Uiso d D 1 . . H
H1B -0.0520 0.9230 0.6440 0.204 Uiso d D 1 . . H
O2 0.3197(5) 1.04368(17) 0.48397(15) 0.153(2) Uani d D 1 . . O
H2A 0.3890 1.0690 0.4870 0.229 Uiso d D 1 . . H
H2B 0.2950 1.0170 0.5070 0.229 Uiso d D 1 . . H
O3 0.2443(3) 0.95017(10) 0.5665(2) 0.1170(16) Uani d D 1 . . O
H3A 0.2960 0.9260 0.5480 0.176 Uiso d D 1 . . H
H3B 0.1540 0.9460 0.5790 0.176 Uiso d D 1 . . H
O1X 0.199(2) 0.5490(8) 0.4294(8) 0.215(7) Uiso d P 0.50 C 1 O
H1X 0.2681 0.5645 0.4097 0.323 Uiso calc PRD 0.50 C 1 H
C1X 0.269(3) 0.5289(10) 0.4904(11) 0.199(10) Uiso d P 0.50 C 1 C
H1X1 0.3393 0.5584 0.5083 0.299 Uiso calc PR 0.50 C 1 H
H1X2 0.3296 0.4941 0.4846 0.299 Uiso calc PR 0.50 C 1 H
H1X3 0.1855 0.5213 0.5182 0.299 Uiso calc PR 0.50 C 1 H
O2X 0.462(2) 0.4656(8) 0.4290(8) 0.213(7) Uiso d P 0.50 D 2 O
H2X 0.4395 0.4310 0.4309 0.319 Uiso calc PRD 0.50 D 2 H
C2X 0.351(2) 0.4944(9) 0.3809(9) 0.155(7) Uiso d P 0.50 D 2 C
H2X1 0.2618 0.5109 0.4009 0.232 Uiso calc PR 0.50 D 2 H
H2X2 0.3130 0.4662 0.3505 0.232 Uiso calc PR 0.50 D 2 H
H2X3 0.4079 0.5245 0.3604 0.232 Uiso calc PR 0.50 D 2 H
O4 0.9448(19) 0.5462(7) 0.5022(8) 0.196(6) Uiso d P 0.50 . . O
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'
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'
Ag Ag 0.1306 4.2820 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N11 Ag1 N21 . 170.77(15) y
N11 Ag1 O11 . 87.38(14) y
N11 Ag1 O13 . 102.75(15) y
N21 Ag1 O11 . 100.64(14) y
N21 Ag1 O13 . 86.34(15) y
O11 Ag1 O13 . 42.59(12) y
N31 Ag2 N41 . 163.72(16) y
N31 Ag2 O21A . 96.4(6) y
N31 Ag2 O23A . 88.6(16) y
N41 Ag2 O21A . 97.9(6) y
N41 Ag2 O23A . 107.1(17) y
O21A Ag2 O23A . 44.5(8) y
N31 Ag2 O21B . 107.8(2) y
N31 Ag2 O23B . 88.4(7) y
N41 Ag2 O21B . 86.4(2) y
N41 Ag2 O23B . 107.7(7) y
O21B Ag2 O23B . 43.5(3) y
N51 Ag3 N61 . 164.75(15) y
N51 Ag3 O31 . 106.24(16) y
N51 Ag3 O33 . 86.62(17) y
N61 Ag3 O31 . 88.51(16) y
N61 Ag3 O33 . 107.20(18) y
C12 N11 C15 . 106.2(4) ?
O31 Ag3 O33 . 43.87(16) y
C12 N11 Ag1 . 129.7(3) y
C15 N11 Ag1 . 123.6(3) y
N11 C12 N13 . 111.1(4) ?
N11 C12 C62 1_655 123.6(4) y
N13 C12 C62 1_655 125.2(4) y
C12 N13 C14 . 106.5(4) ?
C12 N13 C16 . 128.5(5) ?
C14 N13 C16 . 124.6(5) ?
C15 C14 N13 . 106.8(5) ?
C15 C14 H14 . 126.6 ?
N13 C14 H14 . 126.6 ?
C14 C15 N11 . 109.3(5) ?
C14 C15 H15 . 125.4 ?
N11 C15 H15 . 125.4 ?
N13 C16 H16A . 109.5 ?
N13 C16 H16B . 109.5 ?
H16A C16 H16B . 109.5 ?
N13 C16 H16C . 109.5 ?
H16A C16 H16C . 109.5 ?
H16B C16 H16C . 109.5 ?
C22 N21 C25 . 106.6(4) ?
C22 N21 Ag1 . 127.5(3) y
C25 N21 Ag1 . 125.1(3) y
N21 C22 N23 . 110.3(4) ?
N21 C22 C32 . 122.8(4) y
N23 C22 C32 . 126.9(5) y
C22 N23 C24 . 107.4(4) ?
C22 N23 C26 . 127.8(5) ?
C24 N23 C26 . 124.6(5) ?
C25 C24 N23 . 106.2(5) ?
C25 C24 H24 . 126.9 ?
N23 C24 H24 . 126.9 ?
N21 C25 C24 . 109.5(5) ?
N21 C25 H25 . 125.2 ?
C24 C25 H25 . 125.2 ?
N23 C26 H26A . 109.5 ?
N23 C26 H26B . 109.5 ?
H26A C26 H26B . 109.5 ?
N23 C26 H26C . 109.5 ?
H26A C26 H26C . 109.5 ?
H26B C26 H26C . 109.5 ?
C32 N31 C35 . 106.0(5) ?
C32 N31 Ag2 . 126.5(3) y
C35 N31 Ag2 . 127.4(4) y
N31 C32 N33 . 111.2(5) ?
N31 C32 C22 . 123.6(4) y
N33 C32 C22 . 125.1(5) y
C32 N33 C34 . 107.0(5) ?
C32 N33 C36 . 127.5(6) ?
C34 N33 C36 . 125.3(5) ?
C35 C34 N33 . 106.9(5) ?
C35 C34 H34 . 126.6 ?
N33 C34 H34 . 126.6 ?
C34 C35 N31 . 108.9(6) ?
C34 C35 H35 . 125.6 ?
N31 C35 H35 . 125.6 ?
N33 C36 H36A . 109.5 ?
N33 C36 H36B . 109.5 ?
H36A C36 H36B . 109.5 ?
N33 C36 H36C . 109.5 ?
H36A C36 H36C . 109.5 ?
H36B C36 H36C . 109.5 ?
C42 N41 C45 . 106.3(4) ?
C42 N41 Ag2 . 128.8(3) y
C45 N41 Ag2 . 124.8(3) y
N41 C42 N43 . 110.6(4) ?
N41 C42 C52 . 124.1(4) y
N43 C42 C52 . 125.3(4) y
C42 N43 C44 . 107.3(5) ?
C42 N43 C46 . 129.0(5) ?
C44 N43 C46 . 123.4(5) ?
C45 C44 N43 . 106.7(5) ?
C45 C44 H44 . 126.6 ?
N43 C44 H44 . 126.6 ?
C44 C45 N41 . 109.1(5) ?
C44 C45 H45 . 125.5 ?
N41 C45 H45 . 125.5 ?
N43 C46 H46A . 109.5 ?
N43 C46 H46B . 109.5 ?
H46A C46 H46B . 109.5 ?
N43 C46 H46C . 109.5 ?
H46A C46 H46C . 109.5 ?
H46B C46 H46C . 109.5 ?
C52 N51 C55 . 106.0(4) ?
C52 N51 Ag3 . 127.7(3) ?
C55 N51 Ag3 . 126.2(3) ?
N51 C52 N53 . 110.2(4) ?
N51 C52 C42 . 123.8(4) y
N53 C52 C42 . 126.0(4) y
C52 N53 C54 . 107.6(4) ?
C52 N53 C56 . 127.2(5) ?
C54 N53 C56 . 124.8(5) ?
C55 C54 N53 . 106.6(5) ?
C55 C54 H54 . 126.7 ?
N53 C54 H54 . 126.7 ?
C54 C55 N51 . 109.6(5) ?
C54 C55 H55 . 125.2 ?
N51 C55 H55 . 125.2 ?
N53 C56 H56A . 109.5 ?
N53 C56 H56B . 109.5 ?
H56A C56 H56B . 109.5 ?
N53 C56 H56C . 109.5 ?
H56A C56 H56C . 109.5 ?
H56B C56 H56C . 109.5 ?
C62 N61 C65 . 105.7(5) ?
C62 N61 Ag3 . 127.4(3) y
C65 N61 Ag3 . 126.9(4) y
N61 C62 N63 . 110.8(4) ?
N61 C62 C12 1_455 123.3(4) y
N63 C62 C12 1_455 125.9(4) y
C62 N63 C64 . 107.0(5) ?
C62 N63 C66 . 128.5(5) ?
C64 N63 C66 . 124.2(5) ?
C65 C64 N63 . 107.0(5) ?
C65 C64 H64 . 126.5 ?
N63 C64 H64 . 126.5 ?
C64 C65 N61 . 109.5(6) ?
C64 C65 H65 . 125.3 ?
N61 C65 H65 . 125.3 ?
N63 C66 H66A . 109.5 ?
N63 C66 H66B . 109.5 ?
H66A C66 H66B . 109.5 ?
N63 C66 H66C . 109.5 ?
H66A C66 H66C . 109.5 ?
H66B C66 H66C . 109.5 ?
O13 N1 O12 . 121.1(6) ?
O13 N1 O11 . 118.5(5) ?
O12 N1 O11 . 120.4(5) ?
O23A N2A O21A . 116(3) ?
O23A N2A O22A . 118(3) ?
O21A N2A O22A . 121(3) ?
O23B N2B O21B . 118.4(11) ?
O23B N2B O22B . 120.1(13) ?
O21B N2B O22B . 121.4(14) ?
O33 N3 O31 . 119.0(7) ?
O33 N3 O32 . 120.9(7) ?
O31 N3 O32 . 120.0(7) ?
H1A O1 H1B . 139.5 ?
H2A O2 H2B . 133.2 ?
H3A O3 H3B . 126.6 ?
O1X C1X H1X1 . 109.5 ?
O1X C1X H1X2 . 109.5 ?
H1X1 C1X H1X2 . 109.5 ?
O1X C1X H1X3 . 109.5 ?
H1X1 C1X H1X3 . 109.5 ?
H1X2 C1X H1X3 . 109.5 ?
C2X O2X H2X . 109.5 ?
O2X C2X H2X1 . 109.5 ?
O2X C2X H2X2 . 109.5 ?
H2X1 C2X H2X2 . 109.5 ?
O2X C2X H2X3 . 109.5 ?
H2X1 C2X H2X3 . 109.5 ?
H2X2 C2X H2X3 . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N11 . 2.112(4) y
Ag1 N21 . 2.118(4) y
Ag1 O11 . 2.916(5) y
Ag1 O13 . 2.873(5) y
Ag1 Ag3 1_655 3.0153(6) ?
Ag1 Ag2 . 3.0405(5) y
Ag2 N31 . 2.117(4) y
Ag2 N41 . 2.122(4) y
Ag2 O21A . 2.65(4) y
Ag2 O23A . 2.84(8) y
Ag2 O21B . 2.754(16) y
Ag2 O23B . 2.91(3) y
Ag2 Ag3 . 3.0789(5) ?
Ag3 N51 . 2.102(4) y
Ag3 N61 . 2.108(4) y
Ag3 O31 . 2.834(6) y
Ag3 O33 . 2.802(6) y
Ag3 Ag1 1_455 3.0153(6) ?
N11 C12 . 1.328(5) ?
N11 C15 . 1.356(6) ?
C12 N13 . 1.338(6) ?
C12 C62 1_655 1.471(7) ?
N13 C14 . 1.373(7) ?
N13 C16 . 1.459(6) ?
C14 C15 . 1.353(8) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
N21 C22 . 1.326(6) ?
N21 C25 . 1.355(6) ?
C22 N23 . 1.346(6) ?
C22 C32 . 1.476(7) ?
N23 C24 . 1.369(7) ?
N23 C26 . 1.463(7) ?
C24 C25 . 1.356(7) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
N31 C32 . 1.301(6) ?
N31 C35 . 1.381(7) ?
C32 N33 . 1.351(6) ?
N33 C34 . 1.355(8) ?
N33 C36 . 1.476(8) ?
C34 C35 . 1.348(9) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
N41 C42 . 1.312(6) ?
N41 C45 . 1.374(6) ?
C42 N43 . 1.351(6) ?
C42 C52 . 1.473(6) ?
N43 C44 . 1.360(7) ?
N43 C46 . 1.471(6) ?
C44 C45 . 1.349(8) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
N51 C52 . 1.334(6) ?
N51 C55 . 1.369(6) ?
C52 N53 . 1.349(6) ?
N53 C54 . 1.365(6) ?
N53 C56 . 1.477(6) ?
C54 C55 . 1.350(7) ?
C54 H54 . 0.9300 ?
C55 H55 . 0.9300 ?
C56 H56A . 0.9600 ?
C56 H56B . 0.9600 ?
C56 H56C . 0.9600 ?
N61 C62 . 1.325(6) ?
N61 C65 . 1.381(6) ?
C62 N63 . 1.356(6) ?
C62 C12 1_455 1.471(7) ?
N63 C64 . 1.365(8) ?
N63 C66 . 1.448(7) ?
C64 C65 . 1.348(9) ?
C64 H64 . 0.9300 ?
C65 H65 . 0.9300 ?
C66 H66A . 0.9600 ?
C66 H66B . 0.9600 ?
C66 H66C . 0.9600 ?
N1 O13 . 1.213(5) ?
N1 O12 . 1.220(5) ?
N1 O11 . 1.235(6) ?
N2A O23A . 1.226(15) ?
N2A O21A . 1.231(17) ?
N2A O22A . 1.235(14) ?
N2B O23B . 1.223(9) ?
N2B O21B . 1.229(12) ?
N2B O22B . 1.237(9) ?
N3 O33 . 1.217(7) ?
N3 O31 . 1.227(7) ?
N3 O32 . 1.229(6) ?
O1 H1A . 0.8209 ?
O1 H1B . 0.8210 ?
O2 H2A . 0.8213 ?
O2 H2B . 0.8214 ?
O3 H3A . 0.8202 ?
O3 H3B . 0.8202 ?
O1X C1X . 1.47(2) ?
O1X H1X . 0.8200 ?
C1X H1X1 . 0.9600 ?
C1X H1X2 . 0.9600 ?
C1X H1X3 . 0.9600 ?
O2X C2X . 1.49(2) ?
O2X H2X . 0.8200 ?
C2X H2X1 . 0.9600 ?
C2X H2X2 . 0.9600 ?
C2X H2X3 . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1A O2 3_576 0.82 2.03 2.854(3) 179
O1 H1B O23B 4_576 0.82 2.15 2.974(18) 178
O1 H1B O23A 4_576 0.82 2.18 2.99(4) 171
O2 H2A O12 3_676 0.82 2.12 2.937(5) 177
O2 H2B O3 . 0.82 2.06 2.877(4) 177
O3 H3A O12 . 0.82 2.04 2.859(4) 179
O3 H3B O1 . 0.82 1.98 2.803(2) 179
O1X H1X O21B . 0.82 2.53 2.92(2) 111
O2X H2X O32 2_545 0.82 1.97 2.733(19) 154
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C15 N11 C12 N13 . . -0.6(6)
Ag1 N11 C12 N13 . . 171.6(3)
C15 N11 C12 C62 . 1_655 -178.9(5)
Ag1 N11 C12 C62 . 1_655 -6.7(7)
N11 C12 N13 C14 . . -0.2(6)
C62 C12 N13 C14 1_655 . 178.1(5)
N11 C12 N13 C16 . . -173.3(5)
C62 C12 N13 C16 1_655 . 5.0(9)
C12 N13 C14 C15 . . 0.9(7)
C16 N13 C14 C15 . . 174.3(6)
N13 C14 C15 N11 . . -1.2(8)
C12 N11 C15 C14 . . 1.1(7)
Ag1 N11 C15 C14 . . -171.7(4)
C25 N21 C22 N23 . . -0.2(6)
Ag1 N21 C22 N23 . . 169.7(3)
C25 N21 C22 C32 . . -177.2(5)
Ag1 N21 C22 C32 . . -7.3(7)
N21 C22 N23 C24 . . -0.4(6)
C32 C22 N23 C24 . . 176.4(5)
N21 C22 N23 C26 . . -174.7(5)
C32 C22 N23 C26 . . 2.1(9)
C22 N23 C24 C25 . . 0.9(6)
C26 N23 C24 C25 . . 175.4(5)
C22 N21 C25 C24 . . 0.8(6)
Ag1 N21 C25 C24 . . -169.4(3)
N23 C24 C25 N21 . . -1.0(6)
N41 Ag2 N31 C32 . . 3.0(9)
N41 Ag2 N31 C35 . . -173.6(5)
C35 N31 C32 N33 . . -0.5(6)
Ag2 N31 C32 N33 . . -177.7(3)
C35 N31 C32 C22 . . -178.1(5)
Ag2 N31 C32 C22 . . 4.7(7)
N21 C22 C32 N31 . . 52.0(7)
N23 C22 C32 N31 . . -124.4(6)
N21 C22 C32 N33 . . -125.3(5)
N23 C22 C32 N33 . . 58.3(8)
N31 C32 N33 C34 . . 0.0(6)
C22 C32 N33 C34 . . 177.6(5)
N31 C32 N33 C36 . . -175.1(6)
C22 C32 N33 C36 . . 2.5(9)
C32 N33 C34 C35 . . 0.5(7)
C36 N33 C34 C35 . . 175.7(6)
N33 C34 C35 N31 . . -0.7(8)
C32 N31 C35 C34 . . 0.8(7)
Ag2 N31 C35 C34 . . 177.9(4)
N31 Ag2 N41 C42 . . 32.7(8)
N31 Ag2 N41 C45 . . -149.8(6)
C45 N41 C42 N43 . . -0.6(6)
Ag2 N41 C42 N43 . . 177.3(3)
C45 N41 C42 C52 . . -178.1(5)
Ag2 N41 C42 C52 . . -0.2(7)
N41 C42 N43 C44 . . -0.1(6)
C52 C42 N43 C44 . . 177.3(5)
N41 C42 N43 C46 . . -173.8(5)
C52 C42 N43 C46 . . 3.6(9)
C42 N43 C44 C45 . . 0.8(7)
C46 N43 C44 C45 . . 174.9(5)
N43 C44 C45 N41 . . -1.2(7)
C42 N41 C45 C44 . . 1.1(6)
Ag2 N41 C45 C44 . . -176.9(4)
N61 Ag3 N51 C52 . . 30.4(9)
N61 Ag3 N51 C55 . . -152.4(6)
C55 N51 C52 N53 . . -1.3(6)
Ag3 N51 C52 N53 . . 176.3(3)
C55 N51 C52 C42 . . 179.8(5)
Ag3 N51 C52 C42 . . -2.5(7)
N41 C42 C52 N51 . . 50.8(7)
N43 C42 C52 N51 . . -126.3(5)
N41 C42 C52 N53 . . -127.9(5)
N43 C42 C52 N53 . . 55.0(7)
N51 C52 N53 C54 . . 0.9(6)
C42 C52 N53 C54 . . 179.7(5)
N51 C52 N53 C56 . . -172.4(5)
C42 C52 N53 C56 . . 6.4(8)
C52 N53 C54 C55 . . 0.0(6)
C56 N53 C54 C55 . . 173.4(5)
N53 C54 C55 N51 . . -0.8(7)
C52 N51 C55 C54 . . 1.3(6)
Ag3 N51 C55 C54 . . -176.4(4)
N51 Ag3 N61 C62 . . 11.1(9)
N51 Ag3 N61 C65 . . -170.0(6)
C65 N61 C62 N63 . . 0.6(6)
Ag3 N61 C62 N63 . . 179.7(3)
C65 N61 C62 C12 . 1_455 -178.4(5)
Ag3 N61 C62 C12 . 1_455 0.7(7)
N61 C62 N63 C64 . . -0.5(6)
C12 C62 N63 C64 1_455 . 178.5(5)
N61 C62 N63 C66 . . -174.9(5)
C12 C62 N63 C66 1_455 . 4.1(9)
C62 N63 C64 C65 . . 0.2(7)
C66 N63 C64 C65 . . 174.9(6)
N63 C64 C65 N61 . . 0.2(8)
C62 N61 C65 C64 . . -0.5(7)
Ag3 N61 C65 C64 . . -179.6(4)
