#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305966.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_4305966
loop_
_publ_author_name
'Jing-Yun Wu'
'Yu-Fang Lin'
'Chuan-Hung Chuang'
'Tien-Wen Tseng'
'Yuh-Sheng Wen'
'Kuang-Lieh Lu'
_publ_section_title
;
Ag4L2 Nanocage as a Building Unit toward the Construction of Silver Metal
Strings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10349
_journal_page_last               10356
_journal_paper_doi               10.1021/ic800883x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C94 H106 Ag5 Cl2 N21 O20'
_chemical_formula_weight         2460.25
_chemical_name_systematic
; 
 ? 
;
_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                106.73(3)
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                97.77(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2427(16)
_cell_length_b                   17.470(4)
_cell_length_c                   18.923(4)
_cell_measurement_reflns_used    6278
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.48
_cell_volume                     2544.6(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8975
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1246
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.585
_refine_diff_density_min         -1.643
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         8975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0508
_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)+(0.0907P)²+12.0261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                7598
_reflns_number_total             8975
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800883x_si_002_2.cif
_cod_data_source_block           cpd2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_cell_volume        2544.6(9)
_cod_database_code               4305966
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 0.29446(5) 0.57945(2) 0.64176(2) 0.02112(13) Uani 1 1 d . . .
Ag2 Ag 0.68898(5) 0.56918(2) 0.69026(2) 0.02709(14) Uani 1 1 d . . .
Ag3 Ag -0.04500(12) 0.51462(6) 0.51855(6) 0.0365(2) Uani 0.50 1 d P . .
Cl1 Cl 0.4249(17) 0.7857(9) 0.0839(8) 0.080(4) Uiso 0.25 1 d P . .
Cl1' Cl 0.3880(15) 0.7680(7) 0.0643(7) 0.066(3) Uiso 0.25 1 d P . .
Cl2 Cl 0.0433(11) 0.7858(5) 0.0506(5) 0.066(2) Uiso 0.28 1 d P . .
Cl2' Cl 0.0830(14) 0.7923(7) 0.0910(7) 0.069(3) Uiso 0.22 1 d P . .
O11 O 0.5166(10) 0.5556(6) 0.5578(4) 0.035(4) Uani 0.53(2) 1 d P . .
O12 O 0.3692(14) 0.4407(6) 0.4896(8) 0.069(4) Uani 0.50 1 d P . .
O13 O 0.5440(17) 0.5064(8) 0.4432(6) 0.057(3) Uani 0.50 1 d P . .
O21 O -0.2079(5) 0.4269(3) 0.5476(3) 0.0429(11) Uani 1 1 d . . .
O22 O -0.0638(5) 0.3589(3) 0.4736(2) 0.0321(9) Uani 1 1 d . . .
O23 O -0.2374(5) 0.2970(3) 0.5260(3) 0.0379(10) Uani 1 1 d . . .
O31 O 0.1992(11) 0.8352(5) 0.2979(5) 0.100(2) Uiso 1 1 d . . .
O32 O 0.1525(18) 0.9489(8) 0.2749(8) 0.110(4) Uiso 0.68 1 d P . .
O32' O 0.147(4) 0.9565(18) 0.3675(17) 0.115(9) Uiso 0.32 1 d P . .
O33 O 0.408(3) 0.9212(13) 0.2989(12) 0.137(6) Uiso 0.54 1 d P . .
O33' O 0.279(3) 0.9357(15) 0.2511(15) 0.139(8) Uiso 0.46 1 d P . .
O48 O 0.2385(13) 0.9481(6) 0.4701(6) 0.051(2) Uiso 0.50 1 d P . .
O49 O 0.7171(16) 0.9732(8) 0.3762(8) 0.160(4) Uiso 1 1 d . . .
O50 O 0.834(3) 0.8468(14) 0.2420(13) 0.113(6) Uiso 0.44 1 d P . .
O50' O 0.771(4) 0.893(2) 0.224(2) 0.116(10) Uiso 0.28 1 d P . .
O50" O 0.801(4) 0.898(2) 0.288(2) 0.112(10) Uiso 0.28 1 d P . .
N1 N 0.1592(5) 0.4748(3) 0.6552(2) 0.0202(9) Uani 1 1 d . . .
N2 N 0.0975(5) 0.3469(3) 0.6566(2) 0.0204(9) Uani 1 1 d . . .
N3 N 0.3959(5) 0.7021(3) 0.6602(2) 0.0228(9) Uani 1 1 d . . .
N4 N 0.5080(6) 0.8188(3) 0.6456(3) 0.0256(10) Uani 1 1 d . . .
N5 N 0.5679(5) 0.4619(3) 0.7050(2) 0.0219(9) Uani 1 1 d . . .
N6 N 0.4922(5) 0.3316(3) 0.6953(2) 0.0249(10) Uani 1 1 d . . .
N7 N 0.8086(6) 0.6893(3) 0.7061(2) 0.0262(10) Uani 1 1 d . . .
N8 N 0.9005(6) 0.8028(3) 0.6803(3) 0.0270(10) Uani 1 1 d . . .
N11 N 0.5000 0.5000 0.5000 0.0369(18) Uani 1 2 d S . .
N21 N -0.1715(5) 0.3604(3) 0.5161(3) 0.0281(11) Uani 1 1 d . . .
N31 N 0.2433(19) 0.9089(9) 0.2987(8) 0.132(4) Uiso 1 1 d . . .
C1 C 0.1723(6) 0.3986(3) 0.6237(3) 0.0205(10) Uani 1 1 d . . .
H1 H 0.2267 0.3818 0.5834 0.025 Uiso 1 1 calc R . .
C2 C 0.0711(6) 0.4736(3) 0.7132(3) 0.0200(10) Uani 1 1 d . . .
C3 C 0.0313(6) 0.3938(3) 0.7143(3) 0.0215(11) Uani 1 1 d . . .
C4 C -0.0527(7) 0.3742(3) 0.7680(3) 0.0239(11) Uani 1 1 d . . .
H4 H -0.0815 0.3206 0.7672 0.029 Uiso 1 1 calc R . .
C5 C -0.0916(6) 0.4374(3) 0.8224(3) 0.0235(11) Uani 1 1 d . . .
C6 C -0.0506(6) 0.5192(3) 0.8223(3) 0.0222(11) Uani 1 1 d . . .
C7 C 0.0296(6) 0.5374(3) 0.7671(3) 0.0219(11) Uani 1 1 d . . .
H7 H 0.0547 0.5906 0.7662 0.026 Uiso 1 1 calc R . .
C8 C -0.1776(7) 0.4197(4) 0.8837(3) 0.0298(12) Uani 1 1 d . . .
H8A H -0.2039 0.3620 0.8742 0.045 Uiso 1 1 calc R . .
H8B H -0.2782 0.4417 0.8845 0.045 Uiso 1 1 calc R . .
H8C H -0.1051 0.4442 0.9314 0.045 Uiso 1 1 calc R . .
C9 C -0.0911(7) 0.5871(3) 0.8832(3) 0.0287(12) Uani 1 1 d . . .
H9A H -0.0334 0.5882 0.9310 0.043 Uiso 1 1 calc R . .
H9B H -0.2088 0.5786 0.8827 0.043 Uiso 1 1 calc R . .
H9C H -0.0569 0.6380 0.8746 0.043 Uiso 1 1 calc R . .
C10 C 0.0918(7) 0.2597(3) 0.6393(3) 0.0265(12) Uani 1 1 d . . .
H10A H -0.0235 0.2324 0.6269 0.032 Uiso 1 1 calc R . .
H10B H 0.1434 0.2486 0.6835 0.032 Uiso 1 1 calc R . .
C11 C 0.4814(6) 0.7368(3) 0.6192(3) 0.0224(11) Uani 1 1 d . . .
H11 H 0.5189 0.7079 0.5770 0.027 Uiso 1 1 calc R . .
C12 C 0.3673(6) 0.7657(3) 0.7172(3) 0.0238(11) Uani 1 1 d . . .
C13 C 0.4340(7) 0.8389(3) 0.7086(3) 0.0267(12) Uani 1 1 d . . .
C14 C 0.4241(8) 0.9130(4) 0.7595(4) 0.0354(14) Uani 1 1 d . . .
H14 H 0.4687 0.9619 0.7532 0.043 Uiso 1 1 calc R . .
C15 C 0.3458(8) 0.9116(4) 0.8198(4) 0.0390(15) Uani 1 1 d . . .
C16 C 0.2799(7) 0.8371(4) 0.8300(3) 0.0344(14) Uani 1 1 d . . .
C17 C 0.2887(7) 0.7643(4) 0.7781(3) 0.0289(12) Uani 1 1 d . . .
H17 H 0.2430 0.7151 0.7836 0.035 Uiso 1 1 calc R . .
C18 C 0.3315(10) 0.9905(4) 0.8762(5) 0.060(2) Uani 1 1 d . . .
H18A H 0.3799 0.9915 0.9255 0.090 Uiso 1 1 calc R . .
H18B H 0.2163 0.9947 0.8748 0.090 Uiso 1 1 calc R . .
H18C H 0.3892 1.0353 0.8641 0.090 Uiso 1 1 calc R . .
C19 C 0.2020(8) 0.8359(4) 0.8978(4) 0.0417(16) Uani 1 1 d . . .
H19A H 0.1675 0.7807 0.8963 0.062 Uiso 1 1 calc R . .
H19B H 0.1070 0.8623 0.8975 0.062 Uiso 1 1 calc R . .
H19C H 0.2818 0.8641 0.9426 0.062 Uiso 1 1 calc R . .
C20 C 0.5954(7) 0.8783(3) 0.6158(4) 0.0307(13) Uani 1 1 d . . .
H20A H 0.6798 0.9160 0.6557 0.037 Uiso 1 1 calc R . .
H20B H 0.5166 0.9091 0.5999 0.037 Uiso 1 1 calc R . .
C21 C 0.5649(6) 0.3864(3) 0.6648(3) 0.0196(10) Uani 1 1 d . . .
H21 H 0.6076 0.3719 0.6207 0.023 Uiso 1 1 calc R . .
C22 C 0.4933(6) 0.4566(4) 0.7659(3) 0.0271(12) Uani 1 1 d . . .
C23 C 0.4475(7) 0.3755(4) 0.7610(3) 0.0317(14) Uani 1 1 d . . .
C24 C 0.3744(8) 0.3526(6) 0.8163(4) 0.050(2) Uani 1 1 d . . .
H24 H 0.3473 0.2981 0.8130 0.060 Uiso 1 1 calc R . .
C25 C 0.3437(8) 0.4117(8) 0.8752(4) 0.066(3) Uani 1 1 d . . .
C26 C 0.3818(8) 0.4934(7) 0.8794(3) 0.063(3) Uani 1 1 d . . .
C27 C 0.4581(8) 0.5168(5) 0.8252(3) 0.0441(18) Uani 1 1 d . . .
H27 H 0.4848 0.5714 0.8288 0.053 Uiso 1 1 calc R . .
C28 C 0.2612(9) 0.3874(9) 0.9340(4) 0.100(5) Uani 1 1 d . . .
H28A H 0.2526 0.3299 0.9249 0.150 Uiso 1 1 calc R . .
H28B H 0.1520 0.4010 0.9319 0.150 Uiso 1 1 calc R . .
H28C H 0.3265 0.4159 0.9827 0.150 Uiso 1 1 calc R . .
C29 C 0.3400(10) 0.5609(8) 0.9418(4) 0.107(5) Uani 1 1 d . . .
H29A H 0.2219 0.5528 0.9402 0.161 Uiso 1 1 calc R . .
H29B H 0.3770 0.6125 0.9352 0.161 Uiso 1 1 calc R . .
H29C H 0.3948 0.5599 0.9895 0.161 Uiso 1 1 calc R . .
C30 C 0.4576(8) 0.2429(4) 0.6607(3) 0.0339(13) Uani 1 1 d . . .
H30A H 0.4036 0.2178 0.6931 0.041 Uiso 1 1 calc R . .
H30B H 0.5617 0.2236 0.6554 0.041 Uiso 1 1 calc R . .
C31 C 0.8701(7) 0.7206(3) 0.6571(3) 0.0266(12) Uani 1 1 d . . .
H31 H 0.8903 0.6893 0.6114 0.032 Uiso 1 1 calc R . .
C32 C 0.7984(7) 0.7559(3) 0.7657(3) 0.0234(11) Uani 1 1 d . . .
C33 C 0.8564(7) 0.8271(3) 0.7504(3) 0.0248(11) Uani 1 1 d . . .
C34 C 0.8578(8) 0.9034(3) 0.8000(3) 0.0325(13) Uani 1 1 d . . .
H34 H 0.8968 0.9506 0.7893 0.039 Uiso 1 1 calc R . .
C35 C 0.7987(8) 0.9065(4) 0.8659(3) 0.0343(14) Uani 1 1 d . . .
C36 C 0.7400(8) 0.8345(4) 0.8823(3) 0.0327(13) Uani 1 1 d . . .
C37 C 0.7402(7) 0.7595(4) 0.8322(3) 0.0288(12) Uani 1 1 d . . .
H37 H 0.7021 0.7121 0.8426 0.035 Uiso 1 1 calc R . .
C38 C 0.7975(11) 0.9886(4) 0.9210(4) 0.0508(18) Uani 1 1 d . . .
H38A H 0.8488 1.0307 0.9036 0.076 Uiso 1 1 calc R . .
H38B H 0.8581 0.9925 0.9692 0.076 Uiso 1 1 calc R . .
H38C H 0.6847 0.9945 0.9253 0.076 Uiso 1 1 calc R . .
C39 C 0.6761(9) 0.8398(4) 0.9548(3) 0.0437(16) Uani 1 1 d . . .
H39A H 0.6389 0.7861 0.9566 0.066 Uiso 1 1 calc R . .
H39B H 0.5850 0.8689 0.9572 0.066 Uiso 1 1 calc R . .
H39C H 0.7638 0.8680 0.9966 0.066 Uiso 1 1 calc R . .
C40 C 0.9558(7) 0.8554(3) 0.6365(3) 0.0284(12) Uani 1 1 d . . .
H40A H 1.0695 0.8512 0.6300 0.034 Uiso 1 1 calc R . .
H40B H 0.9538 0.9114 0.6636 0.034 Uiso 1 1 calc R . .
C41 C 0.1788(6) 0.2256(3) 0.5750(3) 0.0214(11) Uani 1 1 d . . .
C42 C 0.3478(7) 0.2180(3) 0.5848(3) 0.0243(11) Uani 1 1 d . . .
C43 C 0.4140(7) 0.1844(3) 0.5213(3) 0.0277(12) Uani 1 1 d . . .
H43 H 0.5248 0.1783 0.5274 0.033 Uiso 1 1 calc R . .
C44 C 0.3223(7) 0.1599(3) 0.4499(3) 0.0246(11) Uani 1 1 d . . .
C45 C 0.1545(7) 0.1685(3) 0.4395(3) 0.0233(11) Uani 1 1 d . . .
C46 C 0.0871(7) 0.2006(3) 0.5028(3) 0.0224(11) Uani 1 1 d . . .
H46 H -0.0243 0.2056 0.4966 0.027 Uiso 1 1 calc R . .
C47 C 0.286(3) 0.8098(17) 0.1222(16) 0.107(8) Uiso 0.50 1 d P . .
C48 C 0.240(5) 0.979(2) 0.539(2) 0.145(12) Uiso 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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 N1 160.70(17) . . ?
N3 Ag1 O13 107.9(4) . 2_666 ?
N1 Ag1 O13 90.6(3) . 2_666 ?
N3 Ag1 O11 82.4(2) . . ?
N1 Ag1 O11 116.1(2) . . ?
O13 Ag1 O11 25.5(3) 2_666 . ?
N3 Ag1 Ag3 113.46(13) . . ?
N1 Ag1 Ag3 69.88(12) . . ?
O13 Ag1 Ag3 92.5(3) 2_666 . ?
O11 Ag1 Ag3 101.37(17) . . ?
N3 Ag1 Ag3 116.37(13) . 2_566 ?
N1 Ag1 Ag3 73.82(12) . 2_566 ?
O13 Ag1 Ag3 72.3(3) 2_666 2_566 ?
O11 Ag1 Ag3 81.73(17) . 2_566 ?
Ag3 Ag1 Ag3 20.42(4) . 2_566 ?
N3 Ag1 Ag2 82.24(13) . . ?
N1 Ag1 Ag2 104.68(12) . . ?
O13 Ag1 Ag2 56.0(3) 2_666 . ?
O11 Ag1 Ag2 51.69(17) . . ?
Ag3 Ag1 Ag2 148.36(3) . . ?
Ag3 Ag1 Ag2 128.24(3) 2_566 . ?
N5 Ag2 N7 164.76(17) . . ?
N5 Ag2 Ag1 78.90(12) . . ?
N7 Ag2 Ag1 101.76(13) . . ?
Ag3 Ag3 O21 112.41(16) 2_566 . ?
Ag3 Ag3 O22 94.28(14) 2_566 2_566 ?
O21 Ag3 O22 153.13(16) . 2_566 ?
Ag3 Ag3 O22 59.23(12) 2_566 . ?
O21 Ag3 O22 53.27(14) . . ?
O22 Ag3 O22 153.51(7) 2_566 . ?
Ag3 Ag3 Ag1 81.66(10) 2_566 . ?
O21 Ag3 Ag1 110.01(14) . . ?
O22 Ag3 Ag1 69.45(12) 2_566 . ?
O22 Ag3 Ag1 103.75(11) . . ?
Ag3 Ag3 Ag1 77.91(10) 2_566 2_566 ?
O21 Ag3 Ag1 78.24(14) . 2_566 ?
O22 Ag3 Ag1 111.92(12) 2_566 2_566 ?
O22 Ag3 Ag1 65.46(10) . 2_566 ?
Ag1 Ag3 Ag1 159.58(4) . 2_566 ?
Cl2' Cl2 C47 38.6(13) . . ?
Cl2 Cl2' C47 124.7(17) . . ?
O13 O11 N11 62.1(6) 2_666 . ?
O13 O11 O12 117.3(9) 2_666 2_666 ?
N11 O11 O12 61.7(6) . 2_666 ?
O13 O11 Ag1 74.2(7) 2_666 . ?
N11 O11 Ag1 124.7(6) . . ?
O12 O11 Ag1 167.1(8) 2_666 . ?
N11 O12 O13 52.8(6) . 2_666 ?
N11 O12 O11 52.7(6) . 2_666 ?
O13 O12 O11 101.7(9) 2_666 2_666 ?
O11 O13 N11 62.6(7) 2_666 . ?
O11 O13 O12 118.2(9) 2_666 2_666 ?
N11 O13 O12 62.2(7) . 2_666 ?
O11 O13 Ag1 80.3(7) 2_666 2_666 ?
N11 O13 Ag1 129.8(7) . 2_666 ?
O12 O13 Ag1 117.4(9) 2_666 2_666 ?
N21 O21 Ag3 105.2(3) . . ?
N21 O22 Ag3 109.5(3) . 2_566 ?
N21 O22 Ag3 83.2(3) . . ?
Ag3 O22 Ag3 26.49(7) 2_566 . ?
O33' O32 N31 58.0(14) . . ?
O33' O32 O32' 118.3(19) . . ?
N31 O32 O32' 67.3(14) . . ?
N31 O32' O32 41.9(9) . . ?
N31 O33 O33' 50.8(14) . . ?
N31 O33' O32 61.3(16) . . ?
N31 O33' O33 62.0(16) . . ?
O32 O33' O33 118(2) . . ?
O50' O50 O50" 62(2) . . ?
O50 O50' O50" 60(3) . . ?
O50 O50" O50' 58(3) . . ?
C1 N1 C2 105.4(4) . . ?
C1 N1 Ag1 127.3(3) . . ?
C2 N1 Ag1 125.4(3) . . ?
C1 N2 C3 106.8(4) . . ?
C1 N2 C10 128.4(4) . . ?
C3 N2 C10 124.7(4) . . ?
C11 N3 C12 105.1(4) . . ?
C11 N3 Ag1 130.6(4) . . ?
C12 N3 Ag1 123.9(3) . . ?
C11 N4 C13 106.6(4) . . ?
C11 N4 C20 129.0(4) . . ?
C13 N4 C20 124.4(4) . . ?
C21 N5 C22 105.4(4) . . ?
C21 N5 Ag2 127.8(4) . . ?
C22 N5 Ag2 126.3(4) . . ?
C21 N6 C23 107.1(5) . . ?
C21 N6 C30 125.4(5) . . ?
C23 N6 C30 127.3(5) . . ?
C31 N7 C32 105.0(4) . . ?
C31 N7 Ag2 129.1(4) . . ?
C32 N7 Ag2 124.1(4) . . ?
C31 N8 C33 106.5(5) . . ?
C31 N8 C40 126.3(5) . . ?
C33 N8 C40 127.0(5) . . ?
O13 N11 O13 180.000(6) 2_666 . ?
O13 N11 O11 55.4(7) 2_666 . ?
O13 N11 O11 124.6(7) . . ?
O13 N11 O11 124.6(7) 2_666 2_666 ?
O13 N11 O11 55.4(7) . 2_666 ?
O11 N11 O11 180.000(4) . 2_666 ?
O13 N11 O12 65.0(9) 2_666 . ?
O13 N11 O12 115.0(9) . . ?
O11 N11 O12 114.4(7) . . ?
O11 N11 O12 65.6(7) 2_666 . ?
O13 N11 O12 115.0(9) 2_666 2_666 ?
O13 N11 O12 65.0(9) . 2_666 ?
O11 N11 O12 65.6(7) . 2_666 ?
O11 N11 O12 114.4(7) 2_666 2_666 ?
O12 N11 O12 180.0(12) . 2_666 ?
O21 N21 O23 121.1(5) . . ?
O21 N21 O22 118.2(5) . . ?
O23 N21 O22 120.8(5) . . ?
O33' N31 O32 60.7(15) . . ?
O33' N31 O31 131.1(19) . . ?
O32 N31 O31 125.2(15) . . ?
O33' N31 O33 67.2(17) . . ?
O32 N31 O33 122.0(17) . . ?
O31 N31 O33 107.4(15) . . ?
O33' N31 O32' 124(2) . . ?
O32 N31 O32' 70.9(14) . . ?
O31 N31 O32' 99.4(14) . . ?
O33 N31 O32' 125.9(18) . . ?
N1 C1 N2 112.8(4) . . ?
C7 C2 C3 120.6(5) . . ?
C7 C2 N1 130.1(5) . . ?
C3 C2 N1 109.2(4) . . ?
N2 C3 C2 105.8(4) . . ?
N2 C3 C4 132.0(5) . . ?
C2 C3 C4 122.1(5) . . ?
C5 C4 C3 117.6(5) . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 C8 119.7(5) . . ?
C6 C5 C8 119.4(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 C9 119.4(5) . . ?
C5 C6 C9 119.9(5) . . ?
C2 C7 C6 118.1(5) . . ?
N2 C10 C41 112.8(4) . . ?
N3 C11 N4 112.7(5) . . ?
N3 C12 C13 109.8(5) . . ?
N3 C12 C17 129.7(5) . . ?
C13 C12 C17 120.5(5) . . ?
C12 C13 N4 105.8(5) . . ?
C12 C13 C14 121.5(5) . . ?
N4 C13 C14 132.7(5) . . ?
C15 C14 C13 118.0(6) . . ?
C14 C15 C16 121.0(5) . . ?
C14 C15 C18 119.9(6) . . ?
C16 C15 C18 119.1(6) . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 C19 119.3(6) . . ?
C15 C16 C19 120.8(5) . . ?
C16 C17 C12 119.0(5) . . ?
N4 C20 C44 113.6(4) . 2_666 ?
N5 C21 N6 112.4(4) . . ?
C23 C22 C27 119.4(6) . . ?
C23 C22 N5 109.6(5) . . ?
C27 C22 N5 131.0(6) . . ?
N6 C23 C22 105.4(5) . . ?
N6 C23 C24 132.9(7) . . ?
C22 C23 C24 121.7(6) . . ?
C25 C24 C23 118.7(8) . . ?
C24 C25 C26 120.6(7) . . ?
C24 C25 C28 119.0(11) . . ?
C26 C25 C28 120.4(9) . . ?
C25 C26 C27 121.0(7) . . ?
C25 C26 C29 122.1(9) . . ?
C27 C26 C29 116.8(10) . . ?
C22 C27 C26 118.6(8) . . ?
N6 C30 C42 111.7(5) . . ?
N7 C31 N8 113.2(5) . . ?
N7 C32 C37 130.3(5) . . ?
N7 C32 C33 109.3(5) . . ?
C37 C32 C33 120.4(5) . . ?
N8 C33 C34 132.1(5) . . ?
N8 C33 C32 106.1(5) . . ?
C34 C33 C32 121.8(5) . . ?
C35 C34 C33 117.5(6) . . ?
C34 C35 C36 121.2(5) . . ?
C34 C35 C38 118.9(6) . . ?
C36 C35 C38 119.9(6) . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 C39 119.9(6) . . ?
C35 C36 C39 120.0(5) . . ?
C36 C37 C32 119.0(5) . . ?
N8 C40 C45 111.2(4) . 2_666 ?
C46 C41 C42 118.7(5) . . ?
C46 C41 C10 118.0(5) . . ?
C42 C41 C10 123.3(5) . . ?
C43 C42 C41 118.2(5) . . ?
C43 C42 C30 119.0(5) . . ?
C41 C42 C30 122.9(5) . . ?
C44 C43 C42 122.7(5) . . ?
C43 C44 C45 119.5(5) . . ?
C43 C44 C20 118.8(5) . 2_666 ?
C45 C44 C20 121.7(5) . 2_666 ?
C46 C45 C44 117.9(5) . . ?
C46 C45 C40 118.5(5) . 2_666 ?
C44 C45 C40 123.6(5) . 2_666 ?
C41 C46 C45 122.9(5) . . ?
Cl1 C47 Cl1' 17.1(7) . . ?
Cl1 C47 Cl2' 131(2) . . ?
Cl1' C47 Cl2' 114.5(18) . . ?
Cl1 C47 Cl2 116.1(17) . . ?
Cl1' C47 Cl2 100.1(15) . . ?
Cl2' C47 Cl2 16.7(6) . . ?
O48 C48 O49 167(3) . 2_676 ?
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 2.103(4) . ?
Ag1 N1 2.107(4) . ?
Ag1 O13 2.513(9) 2_666 ?
Ag1 O11 2.575(8) . ?
Ag1 Ag3 3.2375(17) . ?
Ag1 Ag3 3.2759(18) 2_566 ?
Ag1 Ag2 3.3059(10) . ?
Ag2 N5 2.110(4) . ?
Ag2 N7 2.113(5) . ?
Ag3 Ag3 1.155(2) 2_566 ?
Ag3 O21 2.139(5) . ?
Ag3 O22 2.225(4) 2_566 ?
Ag3 O22 2.583(4) . ?
Ag3 Ag1 3.2759(18) 2_566 ?
Cl1 C47 1.48(3) . ?
Cl1' C47 1.55(3) . ?
Cl2 Cl2' 0.762(12) . ?
Cl2 C47 2.18(3) . ?
Cl2' C47 1.66(3) . ?
O11 O13 1.125(14) 2_666 ?
O11 N11 1.213(8) . ?
O11 O12 1.390(16) 2_666 ?
O12 N11 1.342(10) . ?
O12 O13 1.375(17) 2_666 ?
O12 O11 1.390(16) 2_666 ?
O13 O11 1.125(14) 2_666 ?
O13 N11 1.208(9) . ?
O13 O12 1.375(17) 2_666 ?
O13 Ag1 2.513(9) 2_666 ?
O21 N21 1.240(7) . ?
O22 N21 1.270(6) . ?
O22 Ag3 2.225(4) 2_566 ?
O23 N21 1.241(6) . ?
O31 N31 1.285(15) . ?
O32 O33' 1.21(3) . ?
O32 N31 1.219(17) . ?
O32 O32' 1.73(3) . ?
O32' N31 1.68(3) . ?
O33 N31 1.34(2) . ?
O33 O33' 1.40(3) . ?
O33' N31 1.18(3) . ?
O48 C48 1.26(4) . ?
O49 C48 1.55(4) 2_676 ?
O50 O50' 1.12(4) . ?
O50 O50" 1.14(4) . ?
O50' O50" 1.18(4) . ?
N1 C1 1.319(7) . ?
N1 C2 1.396(7) . ?
N2 C1 1.361(7) . ?
N2 C3 1.385(7) . ?
N2 C10 1.456(7) . ?
N3 C11 1.327(7) . ?
N3 C12 1.378(7) . ?
N4 C11 1.350(7) . ?
N4 C13 1.386(7) . ?
N4 C20 1.468(7) . ?
N5 C21 1.315(7) . ?
N5 C22 1.395(7) . ?
N6 C21 1.364(7) . ?
N6 C23 1.384(7) . ?
N6 C30 1.468(8) . ?
N7 C31 1.325(7) . ?
N7 C32 1.389(7) . ?
N8 C31 1.353(7) . ?
N8 C33 1.384(7) . ?
N8 C40 1.469(7) . ?
N11 O13 1.208(9) 2_666 ?
N11 O11 1.213(8) 2_666 ?
N11 O12 1.342(10) 2_666 ?
C2 C7 1.391(7) . ?
C2 C3 1.395(7) . ?
C3 C4 1.396(7) . ?
C4 C5 1.381(8) . ?
C5 C6 1.423(8) . ?
C5 C8 1.519(7) . ?
C6 C7 1.395(7) . ?
C6 C9 1.506(7) . ?
C10 C41 1.508(7) . ?
C12 C13 1.384(8) . ?
C12 C17 1.397(8) . ?
C13 C14 1.394(8) . ?
C14 C15 1.385(9) . ?
C15 C16 1.417(9) . ?
C15 C18 1.510(8) . ?
C16 C17 1.384(8) . ?
C16 C19 1.510(8) . ?
C20 C44 1.521(7) 2_666 ?
C22 C23 1.390(9) . ?
C22 C27 1.392(8) . ?
C23 C24 1.400(8) . ?
C24 C25 1.361(13) . ?
C25 C26 1.395(14) . ?
C25 C28 1.508(10) . ?
C26 C27 1.397(11) . ?
C26 C29 1.522(11) . ?
C30 C42 1.506(8) . ?
C32 C37 1.390(8) . ?
C32 C33 1.393(8) . ?
C33 C34 1.389(8) . ?
C34 C35 1.387(9) . ?
C35 C36 1.417(9) . ?
C35 C38 1.514(8) . ?
C36 C37 1.379(8) . ?
C36 C39 1.515(8) . ?
C40 C45 1.511(8) 2_666 ?
C41 C46 1.389(8) . ?
C41 C42 1.411(8) . ?
C42 C43 1.391(8) . ?
C43 C44 1.377(8) . ?
C44 C45 1.406(8) . ?
C44 C20 1.521(7) 2_666 ?
C45 C46 1.389(7) . ?
C45 C40 1.511(8) 2_666 ?
C48 O49 1.55(4) 2_676 ?
