#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:39:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179856 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/52/7015273.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_7015273
loop_
_publ_author_name
'Chakraborty, Biswarup'
'Halder, Partha'
'Paine, Tapan Kanti'
_publ_section_title
;
 Conformational supramolecular isomerism in one-dimensional silver(I)
 coordination polymer of a flexible bis(bidentate) N,N-donor ligand
 with p-xylyl spacer.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3647
_journal_page_last               3654
_journal_paper_doi               10.1039/c0dt01429j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         C40H36Ag2N8,C20H18AgN4,3(ClO4),2(C2H3N),O
_chemical_formula_sum            'C64 H62 Ag3 Cl3 N14 O13'
_chemical_formula_weight         1665.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 109.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8187(8)
_cell_length_b                   19.7414(12)
_cell_length_c                   13.2414(7)
_cell_measurement_reflns_used    2611
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.59
_cell_measurement_theta_min      2.59
_cell_volume                     3405.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'MERCURY 2.3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'PHI SCAN'
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            19520
_diffrn_reflns_theta_full        19.93
_diffrn_reflns_theta_max         19.93
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.8591
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Golden
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0435
_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)+(0.0574P)²+0.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                4941
_reflns_number_total             6146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01429j.txt
_cod_data_source_block           ph20
_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'Pc '
_cod_database_code               7015273
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, 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 0.51007(7) -0.21734(5) 0.32739(7) 0.0466(4) Uani 1 1 d . . .
Ag2 Ag 0.49543(7) 0.21729(5) 0.17162(7) 0.0450(4) Uani 1 1 d . . .
Ag3 Ag 0.98819(9) 0.43347(6) 1.04779(10) 0.0660(4) Uani 1 1 d . . .
Cl1 Cl 0.5340(3) 0.45435(18) 0.1619(3) 0.0499(10) Uani 1 1 d . . .
Cl2 Cl 0.9987(4) 0.72333(16) 0.0090(4) 0.0481(9) Uani 1 1 d . . .
Cl3 Cl 1.0021(3) 0.05443(14) 1.0007(3) 0.0464(7) Uiso 1 1 d . . .
N1 N 0.6456(9) -0.2558(6) 0.4652(9) 0.035(3) Uani 1 1 d . . .
N2 N 0.6526(9) -0.1560(5) 0.3264(9) 0.031(3) Uani 1 1 d . . .
N3 N 0.3515(9) 0.1539(6) 0.1762(10) 0.040(3) Uani 1 1 d . . .
N4 N 0.3521(9) 0.2520(7) 0.0285(9) 0.043(3) Uani 1 1 d . . .
N5 N 0.6371(8) 0.1443(6) 0.1648(9) 0.033(3) Uani 1 1 d . . .
N6 N 0.6363(9) 0.2476(6) 0.3096(8) 0.036(3) Uani 1 1 d . . .
N7 N 0.3683(9) -0.1462(6) 0.3344(10) 0.038(3) Uani 1 1 d . . .
N8 N 0.3706(9) -0.2489(6) 0.1924(9) 0.039(3) Uani 1 1 d . . .
N9 N 1.1164(9) 0.3715(7) 1.1829(11) 0.058(3) Uani 1 1 d . . .
N10 N 1.1462(10) 0.4679(7) 1.0430(10) 0.060(4) Uani 1 1 d . . .
N11 N 0.8681(8) 0.3696(6) 0.9022(9) 0.047(3) Uani 1 1 d . . .
N12 N 0.8275(9) 0.4780(6) 1.0111(10) 0.051(3) Uani 1 1 d . . .
N13 N 0.7431(11) 0.8783(7) 0.0335(11) 0.061(4) Uani 1 1 d . . .
N14 N 0.2622(10) 0.8786(7) 0.9670(10) 0.055(4) Uani 1 1 d . . .
C1 C 0.6493(13) -0.3026(9) 0.5370(14) 0.054(5) Uani 1 1 d . . .
H1 H 0.5903 -0.3282 0.5267 0.065 Uiso 1 1 calc R . .
C2 C 0.7361(14) -0.3176(9) 0.6298(12) 0.052(5) Uani 1 1 d . . .
H2 H 0.7349 -0.3491 0.6816 0.063 Uiso 1 1 calc R . .
C3 C 0.8212(13) -0.2802(10) 0.6337(16) 0.063(6) Uani 1 1 d . . .
H3 H 0.8822 -0.2900 0.6884 0.076 Uiso 1 1 calc R . .
C4 C 0.8234(13) -0.2319(9) 0.5668(12) 0.052(5) Uani 1 1 d . . .
H4 H 0.8822 -0.2061 0.5771 0.063 Uiso 1 1 calc R . .
C5 C 0.7350(12) -0.2206(7) 0.4799(13) 0.040(4) Uani 1 1 d . . .
C6 C 0.7344(12) -0.1683(7) 0.4039(13) 0.043(4) Uani 1 1 d . . .
H6 H 0.7936 -0.1435 0.4116 0.052 Uiso 1 1 calc R . .
C7 C 0.6599(11) -0.1021(7) 0.2534(11) 0.043(4) Uani 1 1 d . . .
H7A H 0.6492 -0.1208 0.1827 0.052 Uiso 1 1 calc R . .
H7B H 0.7278 -0.0819 0.2790 0.052 Uiso 1 1 calc R . .
C8 C 0.5785(11) -0.0482(7) 0.2473(11) 0.035(4) Uani 1 1 d . . .
C9 C 0.6041(12) 0.0027(7) 0.3268(10) 0.036(4) Uani 1 1 d . . .
H9 H 0.6696 0.0044 0.3773 0.043 Uiso 1 1 calc R . .
C10 C 0.5303(11) 0.0505(7) 0.3288(12) 0.045(4) Uani 1 1 d . . .
H10 H 0.5473 0.0844 0.3805 0.053 Uiso 1 1 calc R . .
C11 C 0.4312(9) 0.0479(6) 0.2542(10) 0.027(3) Uani 1 1 d . . .
C12 C 0.4111(11) -0.0036(8) 0.1794(11) 0.039(4) Uani 1 1 d . . .
H12 H 0.3464 -0.0063 0.1275 0.047 Uiso 1 1 calc R . .
C13 C 0.4827(12) -0.0499(7) 0.1793(11) 0.034(4) Uani 1 1 d . . .
H13 H 0.4643 -0.0848 0.1294 0.041 Uiso 1 1 calc R . .
C14 C 0.3543(10) 0.0992(7) 0.2554(11) 0.039(4) Uani 1 1 d . . .
H14A H 0.3716 0.1185 0.3265 0.047 Uiso 1 1 calc R . .
H14B H 0.2872 0.0782 0.2374 0.047 Uiso 1 1 calc R . .
C15 C 0.2717(11) 0.1663(7) 0.1000(12) 0.034(4) Uani 1 1 d . . .
H15 H 0.2131 0.1413 0.0942 0.041 Uiso 1 1 calc R . .
C16 C 0.2655(12) 0.2190(7) 0.0182(11) 0.032(4) Uani 1 1 d . . .
C17 C 0.1780(11) 0.2290(8) -0.0656(14) 0.051(5) Uani 1 1 d . . .
H17 H 0.1199 0.2037 -0.0702 0.062 Uiso 1 1 calc R . .
C18 C 0.1733(14) 0.2774(8) -0.1468(12) 0.056(5) Uani 1 1 d . . .
H18 H 0.1151 0.2842 -0.2064 0.068 Uiso 1 1 calc R . .
C19 C 0.2625(14) 0.3132(8) -0.1289(12) 0.048(4) Uani 1 1 d . . .
H19 H 0.2640 0.3481 -0.1754 0.057 Uiso 1 1 calc R . .
C20 C 0.3476(13) 0.2992(8) -0.0463(14) 0.045(4) Uani 1 1 d . . .
H20 H 0.4069 0.3235 -0.0404 0.054 Uiso 1 1 calc R . .
C21 C 0.6439(12) 0.0952(9) 0.0997(13) 0.050(5) Uani 1 1 d . . .
H21 H 0.5893 0.0887 0.0365 0.060 Uiso 1 1 calc R . .
C22 C 0.7273(13) 0.0534(7) 0.1208(13) 0.049(4) Uani 1 1 d . . .
H22 H 0.7290 0.0197 0.0724 0.059 Uiso 1 1 calc R . .
C23 C 0.8076(11) 0.0616(8) 0.2131(13) 0.046(4) Uani 1 1 d . . .
H23 H 0.8648 0.0336 0.2280 0.055 Uiso 1 1 calc R . .
C24 C 0.8041(9) 0.1099(7) 0.2822(11) 0.036(4) Uani 1 1 d . . .
H24 H 0.8572 0.1154 0.3469 0.044 Uiso 1 1 calc R . .
C25 C 0.7178(12) 0.1521(7) 0.2539(12) 0.036(4) Uani 1 1 d . . .
C26 C 0.7155(12) 0.2086(8) 0.3267(12) 0.038(4) Uani 1 1 d . . .
H26 H 0.7729 0.2163 0.3868 0.046 Uiso 1 1 calc R . .
C27 C 0.6470(11) 0.3045(7) 0.3835(11) 0.041(4) Uani 1 1 d . . .
H27A H 0.6401 0.3465 0.3438 0.049 Uiso 1 1 calc R . .
H27B H 0.7153 0.3035 0.4364 0.049 Uiso 1 1 calc R . .
C28 C 0.5696(9) 0.3039(8) 0.4404(11) 0.034(4) Uani 1 1 d . . .
C29 C 0.5280(11) 0.3621(8) 0.4645(11) 0.046(4) Uani 1 1 d . . .
H29 H 0.5441 0.4026 0.4380 0.056 Uiso 1 1 calc R . .
C30 C 0.4641(10) 0.3652(7) 0.5248(10) 0.034(4) Uani 1 1 d . . .
H30 H 0.4399 0.4064 0.5403 0.040 Uiso 1 1 calc R . .
C31 C 0.4368(11) 0.3042(8) 0.5619(10) 0.037(4) Uani 1 1 d . . .
C32 C 0.4750(12) 0.2462(7) 0.5371(12) 0.035(4) Uani 1 1 d . . .
H32 H 0.4560 0.2060 0.5618 0.042 Uiso 1 1 calc R . .
C33 C 0.5406(11) 0.2419(7) 0.4774(10) 0.034(4) Uani 1 1 d . . .
H33 H 0.5645 0.2004 0.4623 0.041 Uiso 1 1 calc R . .
C34 C 0.3635(11) 0.3070(7) 0.6238(12) 0.042(4) Uani 1 1 d . . .
H34A H 0.3771 0.3477 0.6673 0.050 Uiso 1 1 calc R . .
H34B H 0.2941 0.3102 0.5737 0.050 Uiso 1 1 calc R . .
C35 C 0.3617(11) -0.0960(8) 0.3990(11) 0.038(4) Uani 1 1 d . . .
H35 H 0.4162 -0.0903 0.4624 0.046 Uiso 1 1 calc R . .
C36 C 0.2788(12) -0.0513(8) 0.3786(12) 0.049(4) Uani 1 1 d . . .
H36 H 0.2770 -0.0174 0.4267 0.059 Uiso 1 1 calc R . .
C37 C 0.2014(11) -0.0602(8) 0.2846(12) 0.050(4) Uani 1 1 d . . .
H37 H 0.1453 -0.0310 0.2665 0.060 Uiso 1 1 calc R . .
C38 C 0.2043(12) -0.1124(8) 0.2141(11) 0.047(4) Uani 1 1 d . . .
H38 H 0.1510 -0.1186 0.1497 0.057 Uiso 1 1 calc R . .
C39 C 0.2882(11) -0.1541(8) 0.2432(12) 0.040(4) Uani 1 1 d . . .
C40 C 0.2931(12) -0.2129(7) 0.1751(11) 0.035(4) Uani 1 1 d . . .
H40 H 0.2354 -0.2232 0.1167 0.042 Uiso 1 1 calc R . .
C41 C 1.1074(12) 0.3304(8) 1.2547(14) 0.067(5) Uani 1 1 d . . .
H41 H 1.0440 0.3279 1.2647 0.080 Uiso 1 1 calc R . .
C42 C 1.1867(14) 0.2893(8) 1.3188(13) 0.068(5) Uani 1 1 d . . .
H42 H 1.1770 0.2612 1.3710 0.082 Uiso 1 1 calc R . .
C43 C 1.2760(14) 0.2918(10) 1.3023(14) 0.069(5) Uani 1 1 d . . .
H43 H 1.3287 0.2628 1.3400 0.083 Uiso 1 1 calc R . .
C44 C 1.2918(11) 0.3369(9) 1.2302(13) 0.059(5) Uani 1 1 d . . .
H44 H 1.3554 0.3403 1.2210 0.071 Uiso 1 1 calc R . .
C45 C 1.2093(12) 0.3773(7) 1.1712(10) 0.042(4) Uani 1 1 d . . .
C46 C 1.2223(13) 0.4267(11) 1.0959(14) 0.079(6) Uani 1 1 d . . .
H46 H 1.2850 0.4297 1.0843 0.095 Uiso 1 1 calc R . .
C47 C 1.1577(13) 0.5159(10) 0.9617(12) 0.081(6) Uani 1 1 d . . .
H47A H 1.1582 0.5622 0.9862 0.098 Uiso 1 1 calc R . .
H47B H 1.2214 0.5074 0.9479 0.098 Uiso 1 1 calc R . .
C48 C 1.0689(12) 0.5043(9) 0.8640(12) 0.056(4) Uani 1 1 d . . .
C49 C 0.9746(13) 0.5347(7) 0.8518(12) 0.049(4) Uani 1 1 d . . .
H49 H 0.9689 0.5653 0.9030 0.059 Uiso 1 1 calc R . .
C50 C 0.8925(12) 0.5202(7) 0.7668(12) 0.047(4) Uani 1 1 d . . .
H50 H 0.8298 0.5401 0.7608 0.056 Uiso 1 1 calc R . .
C51 C 0.8981(10) 0.4755(7) 0.6859(10) 0.043(4) Uani 1 1 d . . .
C52 C 0.9940(12) 0.4442(6) 0.6981(11) 0.046(4) Uani 1 1 d . . .
H52 H 1.0013 0.4137 0.6476 0.055 Uiso 1 1 calc R . .
C53 C 1.0762(11) 0.4610(8) 0.7884(13) 0.063(4) Uani 1 1 d . . .
H53 H 1.1397 0.4413 0.7971 0.076 Uiso 1 1 calc R . .
C54 C 0.8877(12) 0.3223(8) 0.8390(13) 0.056(4) Uani 1 1 d . . .
H54 H 0.9543 0.3056 0.8565 0.067 Uiso 1 1 calc R . .
C55 C 0.8123(13) 0.2969(7) 0.7478(12) 0.051(4) Uani 1 1 d . . .
H55 H 0.8289 0.2653 0.7041 0.061 Uiso 1 1 calc R . .
C56 C 0.7141(14) 0.3195(8) 0.7244(13) 0.053(4) Uani 1 1 d . . .
H56 H 0.6614 0.3023 0.6663 0.064 Uiso 1 1 calc R . .
C57 C 0.6948(11) 0.3692(8) 0.7899(12) 0.051(4) Uani 1 1 d . . .
H57 H 0.6286 0.3860 0.7747 0.062 Uiso 1 1 calc R . .
C58 C 0.7725(11) 0.3936(7) 0.8766(10) 0.039(4) Uani 1 1 d . . .
C59 C 0.7538(11) 0.4482(7) 0.9442(12) 0.042(4) Uani 1 1 d . . .
H59 H 0.6869 0.4606 0.9369 0.050 Uiso 1 1 calc R . .
C60 C 0.8122(11) 0.5307(8) 1.0836(10) 0.056(4) Uani 1 1 d . . .
H60A H 0.7471 0.5240 1.0951 0.067 Uiso 1 1 calc R . .
H60B H 0.8123 0.5753 1.0528 0.067 Uiso 1 1 calc R . .
C61 C 0.8238(14) 0.8821(8) 0.0893(15) 0.052(5) Uani 1 1 d . . .
C62 C 0.9291(12) 0.8853(8) 0.1640(13) 0.074(5) Uani 1 1 d . . .
H62A H 0.9539 0.9310 0.1679 0.111 Uiso 1 1 calc R . .
H62B H 0.9721 0.8560 0.1395 0.111 Uiso 1 1 calc R . .
H62C H 0.9304 0.8710 0.2338 0.111 Uiso 1 1 calc R . .
C63 C 0.1822(14) 0.8818(8) 0.9092(12) 0.040(4) Uani 1 1 d . . .
C64 C 0.0768(12) 0.8917(9) 0.8367(14) 0.084(6) Uani 1 1 d . . .
H64A H 0.0421 0.9232 0.8681 0.127 Uiso 1 1 calc R . .
H64B H 0.0411 0.8492 0.8249 0.127 Uiso 1 1 calc R . .
H64C H 0.0781 0.9093 0.7695 0.127 Uiso 1 1 calc R . .
O1 O 0.4992(7) 0.3853(4) 0.1548(7) 0.064(3) Uani 1 1 d . . .
O2 O 0.6264(8) 0.4611(5) 0.2520(9) 0.093(4) Uani 1 1 d . . .
O3 O 0.5542(8) 0.4703(5) 0.0647(8) 0.079(3) Uani 1 1 d . . .
O4 O 0.4585(8) 0.4994(5) 0.1749(8) 0.081(3) Uani 1 1 d . . .
O5 O 1.0846(7) 0.6803(5) 0.0514(9) 0.079(3) Uani 1 1 d . . .
O6 O 1.0276(11) 0.7906(5) 0.0067(12) 0.116(5) Uani 1 1 d . . .
O7 O 0.9417(13) 0.7040(9) -0.0885(14) 0.199(11) Uani 1 1 d . . .
O8 O 0.9412(11) 0.7224(6) 0.0776(11) 0.132(6) Uani 1 1 d . . .
O9A O 1.062(3) 0.0300(15) 1.094(2) 0.118(10) Uiso 0.51 1 d P . .
O9B O 0.977(3) 0.0282(18) 1.088(3) 0.165(14) Uiso 0.49 1 d P . .
O10A O 0.895(2) 0.0287(14) 0.984(2) 0.094(9) Uiso 0.46 1 d P . .
O10B O 0.9267(19) 0.0219(12) 0.922(2) 0.105(8) Uiso 0.54 1 d P . .
O11A O 1.0013(11) 0.1244(6) 1.0225(11) 0.058(4) Uiso 0.72 1 d P . .
O11B O 0.991(3) 0.1152(19) 0.942(3) 0.071(11) Uiso 0.28 1 d P . .
O12A O 1.030(3) 0.0413(17) 0.911(3) 0.128(11) Uiso 0.43 1 d P . .
O12B O 1.1049(16) 0.0256(11) 1.0186(17) 0.092(7) Uiso 0.57 1 d P . .
O13 O 0.4281(14) 0.4368(10) 0.8514(10) 0.191(9) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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
N8 Ag1 N1 144.2(4) . . ?
N8 Ag1 N2 130.5(4) . . ?
N1 Ag1 N2 72.8(4) . . ?
N8 Ag1 N7 72.6(4) . . ?
N1 Ag1 N7 128.4(4) . . ?
N2 Ag1 N7 113.3(4) . . ?
N6 Ag2 N4 147.6(4) . . ?
N6 Ag2 N3 128.6(4) . . ?
N4 Ag2 N3 71.6(5) . . ?
N6 Ag2 N5 72.7(4) . . ?
N4 Ag2 N5 127.7(4) . . ?
N3 Ag2 N5 112.2(4) . . ?
N12 Ag3 N10 138.0(4) . . ?
N12 Ag3 N9 141.3(5) . . ?
N10 Ag3 N9 72.5(5) . . ?
N12 Ag3 N11 70.9(4) . . ?
N10 Ag3 N11 122.2(4) . . ?
N9 Ag3 N11 117.8(4) . . ?
O4 Cl1 O2 109.1(7) . . ?
O4 Cl1 O1 111.0(6) . . ?
O2 Cl1 O1 109.1(6) . . ?
O4 Cl1 O3 109.8(6) . . ?
O2 Cl1 O3 109.8(7) . . ?
O1 Cl1 O3 108.0(6) . . ?
O7 Cl2 O6 109.7(11) . . ?
O7 Cl2 O8 110.4(12) . . ?
O6 Cl2 O8 104.9(9) . . ?
O7 Cl2 O5 111.2(7) . . ?
O6 Cl2 O5 112.0(8) . . ?
O8 Cl2 O5 108.6(8) . . ?
O9A Cl3 O10B 128.3(15) . . ?
O9A Cl3 O12A 117(2) . . ?
O10B Cl3 O12A 67.8(16) . . ?
O9A Cl3 O11B 138(2) . . ?
O10B Cl3 O11B 93.9(19) . . ?
O12A Cl3 O11B 73(2) . . ?
O9A Cl3 O11A 102.1(14) . . ?
O10B Cl3 O11A 124.2(13) . . ?
O12A Cl3 O11A 112.3(15) . . ?
O11B Cl3 O11A 43.2(16) . . ?
O9A Cl3 O9B 49.4(16) . . ?
O10B Cl3 O9B 97(2) . . ?
O12A Cl3 O9B 147.8(18) . . ?
O11B Cl3 O9B 139(2) . . ?
O11A Cl3 O9B 99.8(15) . . ?
O9A Cl3 O12B 56.0(14) . . ?
O10B Cl3 O12B 113.1(14) . . ?
O12A Cl3 O12B 62.4(15) . . ?
O11B Cl3 O12B 110.0(17) . . ?
O11A Cl3 O12B 114.6(10) . . ?
O9B Cl3 O12B 102.2(18) . . ?
O9A Cl3 O10A 106.9(19) . . ?
O10B Cl3 O10A 42.9(12) . . ?
O12A Cl3 O10A 110.7(18) . . ?
O11B Cl3 O10A 106.4(18) . . ?
O11A Cl3 O10A 106.5(12) . . ?
O9B Cl3 O10A 60.1(18) . . ?
O12B Cl3 O10A 137.7(11) . . ?
C1 N1 C5 115.9(13) . . ?
C1 N1 Ag1 129.8(11) . . ?
C5 N1 Ag1 114.0(10) . . ?
C6 N2 C7 115.7(12) . . ?
C6 N2 Ag1 115.1(9) . . ?
C7 N2 Ag1 129.1(9) . . ?
C15 N3 C14 121.3(12) . . ?
C15 N3 Ag2 113.5(10) . . ?
C14 N3 Ag2 125.0(9) . . ?
C16 N4 C20 116.3(13) . . ?
C16 N4 Ag2 115.4(10) . . ?
C20 N4 Ag2 128.2(11) . . ?
C21 N5 C25 116.1(12) . . ?
C21 N5 Ag2 133.2(10) . . ?
C25 N5 Ag2 110.0(9) . . ?
C26 N6 C27 116.6(13) . . ?
C26 N6 Ag2 115.7(10) . . ?
C27 N6 Ag2 127.6(10) . . ?
C35 N7 C39 116.6(12) . . ?
C35 N7 Ag1 133.0(10) . . ?
C39 N7 Ag1 109.3(10) . . ?
C40 N8 C34 117.7(13) . 2_554 ?
C40 N8 Ag1 116.6(10) . . ?
C34 N8 Ag1 125.7(10) 2_554 . ?
C41 N9 C45 118.0(13) . . ?
C41 N9 Ag3 130.1(11) . . ?
C45 N9 Ag3 111.5(11) . . ?
C46 N10 C47 121.0(15) . . ?
C46 N10 Ag3 113.3(12) . . ?
C47 N10 Ag3 122.7(10) . . ?
C58 N11 C54 118.5(12) . . ?
C58 N11 Ag3 111.8(10) . . ?
C54 N11 Ag3 128.9(10) . . ?
C59 N12 C60 122.1(12) . . ?
C59 N12 Ag3 118.3(10) . . ?
C60 N12 Ag3 118.2(9) . . ?
N1 C1 C2 125.9(16) . . ?
C3 C2 C1 112.4(15) . . ?
C4 C3 C2 125.3(17) . . ?
C3 C4 C5 117.7(16) . . ?
N1 C5 C4 122.5(15) . . ?
N1 C5 C6 117.9(14) . . ?
C4 C5 C6 119.6(16) . . ?
N2 C6 C5 119.9(14) . . ?
N2 C7 C8 109.2(11) . . ?
C13 C8 C9 117.9(14) . . ?
C13 C8 C7 124.4(13) . . ?
C9 C8 C7 117.3(13) . . ?
C10 C9 C8 119.5(13) . . ?
C9 C10 C11 120.8(13) . . ?
C12 C11 C10 116.7(12) . . ?
C12 C11 C14 122.8(12) . . ?
C10 C11 C14 120.5(13) . . ?
C13 C12 C11 121.9(13) . . ?
C8 C13 C12 123.2(14) . . ?
C11 C14 N3 109.9(11) . . ?
N3 C15 C16 123.4(13) . . ?
N4 C16 C17 122.7(14) . . ?
N4 C16 C15 115.9(14) . . ?
C17 C16 C15 121.3(15) . . ?
C16 C17 C18 121.3(14) . . ?
C19 C18 C17 113.8(14) . . ?
C20 C19 C18 121.9(14) . . ?
C19 C20 N4 123.8(14) . . ?
N5 C21 C22 123.2(15) . . ?
C23 C22 C21 119.4(15) . . ?
C24 C23 C22 119.8(14) . . ?
C23 C24 C25 117.7(13) . . ?
N5 C25 C24 123.7(13) . . ?
N5 C25 C26 117.9(14) . . ?
C24 C25 C26 118.4(15) . . ?
N6 C26 C25 122.3(15) . . ?
N6 C27 C28 113.6(12) . . ?
C29 C28 C33 116.9(13) . . ?
C29 C28 C27 122.3(14) . . ?
C33 C28 C27 120.6(13) . . ?
C28 C29 C30 124.9(16) . . ?
C29 C30 C31 117.9(15) . . ?
C32 C31 C30 118.2(14) . . ?
C32 C31 C34 123.7(14) . . ?
C30 C31 C34 118.0(14) . . ?
C31 C32 C33 125.0(15) . . ?
C32 C33 C28 117.0(15) . . ?
N8 C34 C31 113.4(12) 2 . ?
N7 C35 C36 125.0(13) . . ?
C37 C36 C35 116.1(14) . . ?
C36 C37 C38 121.3(14) . . ?
C39 C38 C37 117.7(14) . . ?
N7 C39 C38 123.4(14) . . ?
N7 C39 C40 116.3(14) . . ?
C38 C39 C40 120.3(15) . . ?
N8 C40 C39 123.2(14) . . ?
N9 C41 C42 124.3(15) . . ?
C43 C42 C41 117.5(16) . . ?
C42 C43 C44 120.8(16) . . ?
C43 C44 C45 118.0(16) . . ?
N9 C45 C44 121.2(15) . . ?
N9 C45 C46 118.5(14) . . ?
C44 C45 C46 120.3(16) . . ?
N10 C46 C45 121.1(16) . . ?
C48 C47 N10 106.2(13) . . ?
C53 C48 C49 119.1(13) . . ?
C53 C48 C47 120.3(16) . . ?
C49 C48 C47 120.5(17) . . ?
C50 C49 C48 120.2(14) . . ?
C49 C50 C51 121.9(14) . . ?
C50 C51 C52 118.1(12) . . ?
C50 C51 C60 121.2(14) . 2_564 ?
C52 C51 C60 120.1(13) . 2_564 ?
C53 C52 C51 117.3(13) . . ?
C48 C53 C52 123.4(14) . . ?
N11 C54 C55 122.7(14) . . ?
C56 C55 C54 118.5(14) . . ?
C55 C56 C57 118.2(15) . . ?
C58 C57 C56 120.7(15) . . ?
N11 C58 C57 121.3(14) . . ?
N11 C58 C59 117.6(13) . . ?
C57 C58 C59 121.1(14) . . ?
N12 C59 C58 120.4(13) . . ?
N12 C60 C51 107.0(11) . 2_565 ?
N13 C61 C62 178(2) . . ?
N14 C63 C64 175.2(18) . . ?
O9B O9A O12B 131(4) . . ?
O9B O9A Cl3 69(3) . . ?
O12B O9A Cl3 67.6(17) . . ?
O9A O9B Cl3 61(2) . . ?
O9A O9B O10A 121(4) . . ?
Cl3 O9B O10A 63(2) . . ?
O10B O10A O9B 110(3) . . ?
O10B O10A Cl3 61(2) . . ?
O9B O10A Cl3 56.6(19) . . ?
O10A O10B Cl3 76(2) . . ?
O10A O10B O12A 133(3) . . ?
Cl3 O10B O12A 57.1(16) . . ?
O11B O11A Cl3 68(2) . . ?
O11A O11B Cl3 69(2) . . ?
O11A O11B O12A 118(4) . . ?
Cl3 O11B O12A 53.3(17) . . ?
Cl3 O12A O12B 61.4(16) . . ?
Cl3 O12A O10B 55.0(15) . . ?
O12B O12A O10B 103(2) . . ?
Cl3 O12A O11B 54.0(19) . . ?
O12B O12A O11B 97(3) . . ?
O10B O12A O11B 78(2) . . ?
O9A O12B Cl3 56.4(15) . . ?
O9A O12B O12A 112(2) . . ?
Cl3 O12B O12A 56.2(15) . . ?
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 N8 2.237(12) . ?
Ag1 N1 2.267(12) . ?
Ag1 N2 2.316(11) . ?
Ag1 N7 2.436(12) . ?
Ag2 N6 2.262(12) . ?
Ag2 N4 2.341(12) . ?
Ag2 N3 2.368(11) . ?
Ag2 N5 2.456(11) . ?
Ag3 N12 2.284(11) . ?
Ag3 N10 2.308(12) . ?
Ag3 N9 2.393(12) . ?
Ag3 N11 2.435(11) . ?
Cl1 O4 1.424(9) . ?
Cl1 O2 1.434(10) . ?
Cl1 O1 1.438(9) . ?
Cl1 O3 1.440(9) . ?
Cl2 O7 1.325(14) . ?
Cl2 O6 1.389(10) . ?
Cl2 O8 1.393(11) . ?
Cl2 O5 1.415(10) . ?
Cl3 O9A 1.33(3) . ?
Cl3 O10B 1.36(2) . ?
Cl3 O12A 1.39(3) . ?
Cl3 O11B 1.41(4) . ?
Cl3 O11A 1.412(12) . ?
Cl3 O9B 1.41(4) . ?
Cl3 O12B 1.47(2) . ?
Cl3 O10A 1.51(3) . ?
N1 C1 1.314(19) . ?
N1 C5 1.373(17) . ?
N2 C6 1.271(17) . ?
N2 C7 1.463(16) . ?
N3 C15 1.246(16) . ?
N3 C14 1.497(16) . ?
N4 C16 1.330(17) . ?
N4 C20 1.346(18) . ?
N5 C21 1.322(17) . ?
N5 C25 1.335(16) . ?
N6 C26 1.294(17) . ?
N6 C27 1.465(17) . ?
N7 C35 1.333(16) . ?
N7 C39 1.349(16) . ?
N8 C40 1.242(17) . ?
N8 C34 1.446(18) 2_554 ?
N9 C41 1.288(17) . ?
N9 C45 1.348(17) . ?
N10 C46 1.33(2) . ?
N10 C47 1.482(19) . ?
N11 C58 1.336(15) . ?
N11 C54 1.341(16) . ?
N12 C59 1.251(16) . ?
N12 C60 1.478(17) . ?
N13 C61 1.116(17) . ?
N14 C63 1.117(17) . ?
C1 C2 1.43(2) . ?
C2 C3 1.38(2) . ?
C3 C4 1.31(2) . ?
C4 C5 1.39(2) . ?
C5 C6 1.44(2) . ?
C7 C8 1.532(18) . ?
C8 C13 1.330(18) . ?
C8 C9 1.412(17) . ?
C9 C10 1.395(18) . ?
C10 C11 1.398(17) . ?
C11 C12 1.381(18) . ?
C11 C14 1.471(17) . ?
C12 C13 1.347(18) . ?
C15 C16 1.483(19) . ?
C16 C17 1.355(19) . ?
C17 C18 1.423(19) . ?
C18 C19 1.37(2) . ?
C19 C20 1.340(18) . ?
C21 C22 1.369(19) . ?
C22 C23 1.360(18) . ?
C23 C24 1.333(17) . ?
C24 C25 1.399(18) . ?
C25 C26 1.48(2) . ?
C27 C28 1.499(18) . ?
C28 C29 1.370(18) . ?
C28 C33 1.424(19) . ?
C29 C30 1.374(14) . ?
C30 C31 1.399(18) . ?
C31 C32 1.346(19) . ?
C31 C34 1.501(18) . ?
C32 C33 1.391(14) . ?
C34 N8 1.446(18) 2 ?
C35 C36 1.399(18) . ?
C36 C37 1.356(17) . ?
C37 C38 1.401(19) . ?
C38 C39 1.367(18) . ?
C39 C40 1.485(19) . ?
C41 C42 1.40(2) . ?
C42 C43 1.32(2) . ?
C43 C44 1.37(2) . ?
C44 C45 1.397(19) . ?
C45 C46 1.45(2) . ?
C47 C48 1.475(19) . ?
C48 C53 1.346(19) . ?
C48 C49 1.394(18) . ?
C49 C50 1.337(18) . ?
C50 C51 1.409(18) . ?
C51 C52 1.423(18) . ?
C51 C60 1.478(17) 2_564 ?
C52 C53 1.387(19) . ?
C54 C55 1.398(19) . ?
C55 C56 1.364(19) . ?
C56 C57 1.392(19) . ?
C57 C58 1.372(18) . ?
C58 C59 1.478(19) . ?
C60 C51 1.478(17) 2_565 ?
C61 C62 1.46(2) . ?
C63 C64 1.47(2) . ?
O9A O9B 1.15(4) . ?
O9A O12B 1.32(3) . ?
O9B O10A 1.47(4) . ?
O10A O10B 1.06(3) . ?
O10B O12A 1.54(4) . ?
O11A O11B 1.04(4) . ?
O11B O12A 1.66(5) . ?
O12A O12B 1.49(3) . ?
