#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511956.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_4511956
loop_
_publ_author_name
'Pan, Jie'
'Jiang, Fei-Long'
'Wu, Ming-Yan'
'Chen, Lian'
'Gai, Yan-Li'
'Bawaked, Salem M.'
'Mokhtar, Mohamed'
'AL-Thabaiti, Shaeel A.'
'Hong, Mao-Chun'
_publ_section_title
;
 A Series of d10Metal Clusters Constructed by
 2,6-Bis[3-(pyrazin-2-yl)-1,2,4-triazolyl]pyridine: Crystal Structures and
 Unusual Luminescences
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5011
_journal_paper_doi               10.1021/cg500574x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C68 H37 Ag7 N44'
_chemical_formula_weight         2225.51
_chemical_name_systematic
; 
 ? 
;
_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                 93.4060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7418(2)
_cell_length_b                   14.7801(2)
_cell_length_c                   29.7778(4)
_cell_measurement_reflns_used    14342
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.0740
_cell_measurement_theta_min      3.3400
_cell_volume                     7794.71(17)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14044
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.428
_exptl_absorpt_correction_T_max  0.3264
_exptl_absorpt_correction_T_min  0.0983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.647
_refine_diff_density_min         -2.087
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1072
_refine_ls_number_reflns         14044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²+9.7450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                12215
_reflns_number_total             14044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500574x_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511953--4511957.cif.
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4511956
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
Ag5 Ag 0.925518(16) 0.26570(2) 0.534940(9) 0.01590(7) Uani 1 1 d .
Ag1 Ag 0.903955(16) 0.34800(2) 0.674321(9) 0.01746(7) Uani 1 1 d .
Ag6 Ag 1.043439(16) 0.18726(2) 0.594983(10) 0.01891(7) Uani 1 1 d .
Ag2 Ag 0.809516(16) 0.26070(2) 0.601744(9) 0.01704(7) Uani 1 1 d .
Ag4 Ag 0.829018(16) 0.32657(2) 0.458136(9) 0.01793(7) Uani 1 1 d .
Ag7 Ag 1.380709(18) 0.28176(3) 0.577212(12) 0.03024(9) Uani 1 1 d .
Ag3 Ag 0.711003(17) 0.15678(2) 0.537857(11) 0.02247(8) Uani 1 1 d .
N18 N 0.81720(19) 0.2971(2) 0.71665(11) 0.0173(7) Uani 1 1 d .
N27 N 0.9171(2) 0.2789(2) 0.41676(11) 0.0166(7) Uani 1 1 d .
N8 N 0.95532(19) 0.1455(2) 0.63776(11) 0.0164(7) Uani 1 1 d .
N29 N 1.0628(2) 0.4794(2) 0.59244(11) 0.0174(7) Uani 1 1 d .
N7 N 0.87872(19) 0.1523(2) 0.63268(11) 0.0159(7) Uani 1 1 d .
N39 N 1.0387(2) 0.1482(2) 0.49830(11) 0.0181(7) Uani 1 1 d .
N30 N 0.97302(19) 0.3756(2) 0.57636(11) 0.0158(7) Uani 1 1 d .
N14 N 0.75436(19) 0.3700(2) 0.50909(11) 0.0161(7) Uani 1 1 d .
N28 N 1.01351(19) 0.3627(2) 0.48703(11) 0.0150(7) Uani 1 1 d .
N37 N 0.8033(2) 0.1181(2) 0.50010(12) 0.0203(7) Uani 1 1 d .
N31 N 0.96849(19) 0.4001(2) 0.62064(11) 0.0162(7) Uani 1 1 d .
N9 N 0.9060(2) 0.0489(3) 0.68600(12) 0.0209(8) Uani 1 1 d .
H87 H 0.9016 0.0072 0.7067 0.025 Uiso 1 1 calc R
N10 N 1.1032(2) 0.1048(3) 0.67030(12) 0.0225(8) Uani 1 1 d .
N20 N 0.7807(2) 0.2345(3) 0.78010(13) 0.0251(8) Uani 1 1 d .
N3 N 0.61063(19) 0.1914(3) 0.57005(12) 0.0209(8) Uani 1 1 d .
N19 N 0.7179(2) 0.2716(3) 0.75763(12) 0.0241(8) Uani 1 1 d .
N38 N 0.87782(19) 0.1418(2) 0.50643(11) 0.0170(7) Uani 1 1 d .
N26 N 1.0185(2) 0.2539(3) 0.37793(12) 0.0216(8) Uani 1 1 d .
N25 N 0.9588(2) 0.2097(3) 0.35669(12) 0.0205(7) Uani 1 1 d .
N16 N 0.65397(19) 0.4446(3) 0.53268(11) 0.0175(7) Uani 1 1 d .
N44 N 1.1802(2) 0.3425(3) 0.69774(14) 0.0291(9) Uani 1 1 d .
N41 N 1.2615(2) 0.2712(3) 0.55050(13) 0.0246(8) Uani 1 1 d .
C31 C 0.9164(3) 0.2261(3) 0.76748(14) 0.0203(9) Uani 1 1 d .
N42 N 1.1441(2) 0.2290(3) 0.56375(12) 0.0194(7) Uani 1 1 d .
N15 N 0.75141(19) 0.3542(2) 0.55406(11) 0.0148(7) Uani 1 1 d .
N36 N 0.8674(2) 0.0376(3) 0.45184(12) 0.0225(8) Uani 1 1 d .
N4 N 0.4961(2) 0.2369(3) 0.58731(13) 0.0257(8) Uani 1 1 d .
N32 N 1.0069(2) 0.4650(3) 0.70800(12) 0.0212(8) Uani 1 1 d .
N23 N 0.7399(2) 0.1031(3) 0.32131(14) 0.0307(9) Uani 1 1 d .
C38 C 0.8235(2) 0.1937(3) 0.36856(14) 0.0192(8) Uani 1 1 d .
N43 N 1.2967(2) 0.3039(3) 0.64181(14) 0.0271(9) Uani 1 1 d .
N12 N 0.7246(2) 0.4295(3) 0.42063(12) 0.0209(8) Uani 1 1 d .
N21 N 0.9704(2) 0.2650(3) 0.74431(12) 0.0197(7) Uani 1 1 d .
N17 N 0.7129(2) 0.3562(2) 0.64368(12) 0.0182(7) Uani 1 1 d .
N11 N 1.1244(2) 0.0084(3) 0.75100(12) 0.0282(9) Uani 1 1 d .
C63 C 1.1621(2) 0.2067(3) 0.52179(14) 0.0211(9) Uani 1 1 d .
N6 N 0.7230(2) 0.1276(3) 0.63882(12) 0.0207(7) Uani 1 1 d .
C56 C 0.8002(3) 0.0565(3) 0.46695(15) 0.0225(9) Uani 1 1 d .
C34 C 1.0416(3) 0.2482(3) 0.75845(15) 0.0243(9) Uani 1 1 d .
H34 H 1.0815 0.2750 0.7432 0.029 Uiso 1 1 calc R
C29 C 0.7427(2) 0.3072(3) 0.71970(14) 0.0196(9) Uani 1 1 d .
C22 C 0.6961(2) 0.4234(3) 0.49837(13) 0.0158(8) Uani 1 1 d .
C45 C 1.0566(2) 0.4127(3) 0.51577(13) 0.0166(8) Uani 1 1 d .
C41 C 1.0387(2) 0.3491(3) 0.44586(14) 0.0171(8) Uani 1 1 d .
C25 C 0.5966(2) 0.4342(3) 0.62260(14) 0.0225(9) Uani 1 1 d .
H25 H 0.5653 0.4628 0.5998 0.027 Uiso 1 1 calc R
C65 C 1.2236(2) 0.2993(3) 0.62701(15) 0.0213(9) Uani 1 1 d .
C39 C 0.8999(2) 0.2263(3) 0.38059(13) 0.0188(9) Uani 1 1 d .
N2 N 0.4689(2) 0.3261(3) 0.50627(13) 0.0280(9) Uani 1 1 d .
N22 N 1.0060(2) 0.1506(3) 0.81722(13) 0.0275(9) Uani 1 1 d .
C47 C 1.0228(2) 0.4629(3) 0.62818(14) 0.0162(8) Uani 1 1 d .
C14 C 1.0461(2) 0.0658(3) 0.68954(14) 0.0203(9) Uani 1 1 d .
C13 C 0.9691(2) 0.0838(3) 0.66998(13) 0.0187(9) Uani 1 1 d .
N5 N 0.5291(2) 0.1974(3) 0.62504(13) 0.0284(9) Uani 1 1 d .
C59 C 1.0226(3) 0.0463(3) 0.43554(15) 0.0256(10) Uani 1 1 d .
H59 H 0.9896 0.0111 0.4163 0.031 Uiso 1 1 calc R
C42 C 1.1070(2) 0.3835(3) 0.43279(14) 0.0212(9) Uani 1 1 d .
H42 H 1.1233 0.3717 0.4035 0.025 Uiso 1 1 calc R
N40 N 1.2316(2) 0.2307(3) 0.51249(13) 0.0262(9) Uani 1 1 d .
C30 C 0.8375(2) 0.2511(3) 0.75463(13) 0.0185(8) Uani 1 1 d .
C40 C 0.9911(2) 0.2947(3) 0.41391(13) 0.0181(8) Uani 1 1 d .
C43 C 1.1507(2) 0.4349(3) 0.46282(15) 0.0228(9) Uani 1 1 d .
H43 H 1.1974 0.4594 0.4545 0.027 Uiso 1 1 calc R
N24 N 0.7672(2) 0.2259(3) 0.39163(13) 0.0266(9) Uani 1 1 d .
N13 N 0.5889(2) 0.5196(3) 0.39718(13) 0.0281(9) Uani 1 1 d .
C21 C 0.6767(2) 0.4532(3) 0.45141(13) 0.0164(8) Uani 1 1 d .
C48 C 1.0436(2) 0.4977(3) 0.67343(14) 0.0187(8) Uani 1 1 d .
C11 C 0.7711(3) 0.0846(3) 0.66904(14) 0.0223(9) Uani 1 1 d .
N33 N 1.1334(2) 0.5773(3) 0.72196(14) 0.0324(10) Uani 1 1 d .
C58 C 0.9953(2) 0.0965(3) 0.47027(14) 0.0184(8) Uani 1 1 d .
C27 C 0.6228(2) 0.3882(3) 0.69890(14) 0.0213(9) Uani 1 1 d .
H27 H 0.6096 0.3856 0.7293 0.026 Uiso 1 1 calc R
C46 C 1.0298(2) 0.4244(3) 0.56129(14) 0.0164(8) Uani 1 1 d .
C57 C 0.9136(2) 0.0921(3) 0.47697(14) 0.0179(8) Uani 1 1 d .
C62 C 1.1127(2) 0.1520(3) 0.49074(14) 0.0201(9) Uani 1 1 d .
C24 C 0.6658(2) 0.3969(3) 0.61307(13) 0.0168(8) Uani 1 1 d .
C5 C 0.5461(2) 0.2333(3) 0.55561(15) 0.0205(9) Uani 1 1 d .
C15 C 1.0563(3) 0.0159(3) 0.72919(14) 0.0241(10) Uani 1 1 d .
H15 H 1.0141 -0.0135 0.7410 0.029 Uiso 1 1 calc R
C12 C 0.8516(2) 0.0942(3) 0.66227(13) 0.0167(8) Uani 1 1 d .
C6 C 0.5967(2) 0.1707(3) 0.61339(15) 0.0229(9) Uani 1 1 d .
C23 C 0.6907(2) 0.4001(3) 0.56675(14) 0.0164(8) Uani 1 1 d .
C4 C 0.5265(2) 0.2684(3) 0.51001(15) 0.0225(9) Uani 1 1 d .
N1 N 0.5446(3) 0.2707(4) 0.43091(15) 0.0445(13) Uani 1 1 d .
C26 C 0.5745(2) 0.4282(3) 0.66663(15) 0.0240(9) Uani 1 1 d .
H26 H 0.5270 0.4513 0.6743 0.029 Uiso 1 1 calc R
C18 C 0.7033(2) 0.4491(3) 0.37760(14) 0.0214(9) Uani 1 1 d .
H18 H 0.7353 0.4330 0.3544 0.026 Uiso 1 1 calc R
C19 C 0.6352(3) 0.4925(3) 0.36643(14) 0.0243(10) Uani 1 1 d .
H19 H 0.6213 0.5032 0.3356 0.029 Uiso 1 1 calc R
C37 C 0.6975(3) 0.1970(4) 0.37913(16) 0.0291(10) Uani 1 1 d .
H37 H 0.6561 0.2187 0.3949 0.035 Uiso 1 1 calc R
C32 C 0.9342(3) 0.1682(3) 0.80332(14) 0.0245(10) Uani 1 1 d .
H32 H 0.8945 0.1404 0.8184 0.029 Uiso 1 1 calc R
C61 C 1.1451(3) 0.1031(3) 0.45695(15) 0.0266(10) Uani 1 1 d .
H61 H 1.1978 0.1071 0.4530 0.032 Uiso 1 1 calc R
C66 C 1.1669(3) 0.3198(3) 0.65545(17) 0.0259(10) Uani 1 1 d .
H66 H 1.1159 0.3172 0.6437 0.031 Uiso 1 1 calc R
C51 C 1.0349(3) 0.4873(3) 0.74946(14) 0.0269(10) Uani 1 1 d .
H51 H 1.0102 0.4660 0.7749 0.032 Uiso 1 1 calc R
C33 C 1.0587(3) 0.1924(3) 0.79493(15) 0.0251(10) Uani 1 1 d .
H33 H 1.1103 0.1835 0.8045 0.030 Uiso 1 1 calc R
C16 C 1.1814(3) 0.0511(3) 0.73250(15) 0.0275(10) Uani 1 1 d .
H16 H 1.2300 0.0497 0.7476 0.033 Uiso 1 1 calc R
C49 C 1.1052(3) 0.5566(3) 0.68061(16) 0.0255(10) Uani 1 1 d .
H49 H 1.1275 0.5825 0.6554 0.031 Uiso 1 1 calc R
N35 N 0.6643(3) 0.0417(4) 0.46019(19) 0.0449(12) Uani 1 1 d .
C10 C 0.7465(3) 0.0352(4) 0.70488(17) 0.0339(12) Uani 1 1 d .
H10 H 0.7816 0.0056 0.7253 0.041 Uiso 1 1 calc R
C44 C 1.1253(2) 0.4507(3) 0.50573(14) 0.0207(9) Uani 1 1 d .
H44 H 1.1539 0.4861 0.5272 0.025 Uiso 1 1 calc R
C17 C 1.1718(3) 0.0973(3) 0.69198(15) 0.0247(10) Uani 1 1 d .
H17A H 1.2144 0.1240 0.6793 0.030 Uiso 1 1 calc R
C36 C 0.6839(3) 0.1369(3) 0.34430(15) 0.0271(10) Uani 1 1 d .
H36 H 0.6334 0.1190 0.3364 0.033 Uiso 1 1 calc R
C7 C 0.6494(3) 0.1227(3) 0.64541(15) 0.0250(10) Uani 1 1 d .
C20 C 0.6104(3) 0.4996(3) 0.43997(14) 0.0238(10) Uani 1 1 d .
H20 H 0.5791 0.5179 0.4632 0.029 Uiso 1 1 calc R
C28 C 0.6908(2) 0.3517(3) 0.68645(14) 0.0180(8) Uani 1 1 d .
C64 C 1.2092(2) 0.2690(3) 0.58060(15) 0.0214(9) Uani 1 1 d .
N34 N 0.6764(3) -0.0771(3) 0.38769(19) 0.0511(15) Uani 1 1 d .
C67 C 1.2529(3) 0.3461(4) 0.71265(18) 0.0340(12) Uani 1 1 d .
H67 H 1.2653 0.3620 0.7431 0.041 Uiso 1 1 calc R
C50 C 1.0988(3) 0.5405(4) 0.75606(16) 0.0316(11) Uani 1 1 d .
H50 H 1.1186 0.5512 0.7859 0.038 Uiso 1 1 calc R
C60 C 1.0998(3) 0.0489(4) 0.42950(15) 0.0316(11) Uani 1 1 d .
H60 H 1.1208 0.0137 0.4067 0.038 Uiso 1 1 calc R
C35 C 0.8090(3) 0.1318(4) 0.33371(16) 0.0303(11) Uani 1 1 d .
H35 H 0.8503 0.1092 0.3182 0.036 Uiso 1 1 calc R
C8 C 0.6207(3) 0.0745(4) 0.6811(2) 0.0413(14) Uani 1 1 d .
H8 H 0.5679 0.0730 0.6849 0.050 Uiso 1 1 calc R
C1 C 0.5646(3) 0.2403(4) 0.47228(18) 0.0372(13) Uani 1 1 d .
H1 H 0.6055 0.1989 0.4763 0.045 Uiso 1 1 calc R
C2 C 0.4875(3) 0.3300(4) 0.42783(18) 0.0385(13) Uani 1 1 d .
H2 H 0.4723 0.3546 0.3992 0.046 Uiso 1 1 calc R
C3 C 0.4501(3) 0.3564(4) 0.46474(16) 0.0309(11) Uani 1 1 d .
H3 H 0.4093 0.3977 0.4606 0.037 Uiso 1 1 calc R
C68 C 1.3105(3) 0.3272(4) 0.68448(18) 0.0339(12) Uani 1 1 d .
H68 H 1.3614 0.3310 0.6962 0.041 Uiso 1 1 calc R
C52 C 0.7362(3) -0.0443(3) 0.41061(19) 0.0389(13) Uani 1 1 d .
H52 H 0.7848 -0.0624 0.4024 0.047 Uiso 1 1 calc R
C55 C 0.7310(3) 0.0155(3) 0.44622(17) 0.0281(10) Uani 1 1 d .
C9 C 0.6694(3) 0.0299(5) 0.7103(2) 0.0462(16) Uani 1 1 d .
H9 H 0.6509 -0.0046 0.7342 0.055 Uiso 1 1 calc R
C53 C 0.6103(4) -0.0503(4) 0.4011(3) 0.058(2) Uani 1 1 d .
H53 H 0.5656 -0.0716 0.3855 0.069 Uiso 1 1 calc R
C54 C 0.6038(4) 0.0080(5) 0.4376(3) 0.062(2) Uani 1 1 d .
H54 H 0.5550 0.0241 0.4464 0.075 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Ag Ag 0.1306 4.2820 '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'
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
N38 Ag5 N30 168.47(13) . .
N38 Ag5 N28 118.86(12) . .
N30 Ag5 N28 71.07(12) . .
N38 Ag5 Ag6 98.83(9) . .
N30 Ag5 Ag6 73.11(9) . .
N28 Ag5 Ag6 97.08(7) . .
N38 Ag5 Ag4 75.90(9) . .
N30 Ag5 Ag4 113.78(9) . .
N28 Ag5 Ag4 75.16(7) . .
Ag6 Ag5 Ag4 166.294(14) . .
N38 Ag5 Ag2 88.34(9) . .
N30 Ag5 Ag2 84.19(9) . .
N28 Ag5 Ag2 148.03(8) . .
Ag6 Ag5 Ag2 94.627(11) . .
Ag4 Ag5 Ag2 97.822(11) . .
N31 Ag1 N18 166.68(13) . .
N31 Ag1 N21 121.24(12) . .
N18 Ag1 N21 71.34(12) . .
N31 Ag1 Ag2 85.23(9) . .
N18 Ag1 Ag2 83.28(9) . .
N21 Ag1 Ag2 125.67(8) . .
N42 Ag6 N8 169.41(13) . .
N42 Ag6 Ag5 101.83(9) . .
N8 Ag6 Ag5 87.55(9) . .
N7 Ag2 N15 164.53(12) . .
N7 Ag2 N17 124.42(12) . .
N15 Ag2 N17 70.78(12) . .
N7 Ag2 Ag3 100.78(9) . .
N15 Ag2 Ag3 70.83(9) . .
N17 Ag2 Ag3 102.17(8) . .
N7 Ag2 Ag5 84.59(9) . .
N15 Ag2 Ag5 82.38(9) . .
N17 Ag2 Ag5 144.93(8) . .
Ag3 Ag2 Ag5 89.340(11) . .
N7 Ag2 Ag1 74.45(9) . .
N15 Ag2 Ag1 115.03(9) . .
N17 Ag2 Ag1 76.87(8) . .
Ag3 Ag2 Ag1 172.858(14) . .
Ag5 Ag2 Ag1 95.420(11) . .
N27 Ag4 N14 170.32(13) . .
N27 Ag4 N12 117.80(12) . .
N14 Ag4 N12 71.21(12) . .
N27 Ag4 Ag5 86.33(9) . .
N14 Ag4 Ag5 84.10(9) . .
N12 Ag4 Ag5 152.65(8) . .
N4 Ag7 N41 154.78(16) 1_655 .
N4 Ag7 N43 122.18(14) 1_655 .
N41 Ag7 N43 71.88(13) . .
N37 Ag3 N3 174.06(14) . .
N37 Ag3 Ag2 92.06(10) . .
N3 Ag3 Ag2 93.66(10) . .
C29 N18 C30 102.4(3) . .
C29 N18 Ag1 137.3(3) . .
C30 N18 Ag1 119.7(3) . .
C40 N27 C39 103.0(3) . .
C40 N27 Ag4 136.2(3) . .
C39 N27 Ag4 120.4(3) . .
C13 N8 N7 105.6(3) . .
C13 N8 Ag6 120.7(3) . .
N7 N8 Ag6 131.6(3) . .
C47 N29 C46 102.1(3) . .
C12 N7 N8 106.0(3) . .
C12 N7 Ag2 122.1(3) . .
N8 N7 Ag2 129.2(3) . .
C58 N39 C62 116.7(4) . .
C46 N30 N31 105.6(3) . .
C46 N30 Ag5 119.0(3) . .
N31 N30 Ag5 134.2(3) . .
C22 N14 N15 105.3(3) . .
C22 N14 Ag4 120.5(3) . .
N15 N14 Ag4 134.2(3) . .
C45 N28 C41 117.3(4) . .
C45 N28 Ag5 107.0(2) . .
C41 N28 Ag5 131.2(3) . .
C56 N37 N38 105.8(4) . .
C56 N37 Ag3 125.0(3) . .
N38 N37 Ag3 128.9(3) . .
C47 N31 N30 105.0(3) . .
C47 N31 Ag1 121.8(3) . .
N30 N31 Ag1 132.8(3) . .
C12 N9 C13 102.1(3) . .
C12 N9 H87 128.9 . .
C13 N9 H87 128.9 . .
C14 N10 C17 116.7(4) . .
C30 N20 N19 105.6(3) . .
C5 N3 C6 101.9(4) . .
C5 N3 Ag3 133.0(3) . .
C6 N3 Ag3 125.0(3) . .
C29 N19 N20 105.6(4) . .
C57 N38 N37 105.2(3) . .
C57 N38 Ag5 122.2(3) . .
N37 N38 Ag5 128.3(3) . .
C40 N26 N25 106.0(4) . .
C39 N25 N26 106.1(3) . .
C22 N16 C23 101.2(3) . .
C66 N44 C67 116.4(4) . .
C64 N41 N40 107.3(4) . .
C64 N41 Ag7 116.7(3) . .
N40 N41 Ag7 130.2(3) . .
N21 C31 C32 121.5(4) . .
N21 C31 C30 117.1(4) . .
C32 C31 C30 121.4(4) . .
C63 N42 C64 101.8(4) . .
C63 N42 Ag6 125.3(3) . .
C64 N42 Ag6 132.1(3) . .
C23 N15 N14 105.5(3) . .
C23 N15 Ag2 119.3(3) . .
N14 N15 Ag2 134.4(3) . .
C56 N36 C57 102.4(4) . .
C5 N4 N5 107.2(4) . .
C5 N4 Ag7 125.4(3) . 1_455
N5 N4 Ag7 127.0(3) . 1_455
C48 N32 C51 116.6(4) . .
C35 N23 C36 116.1(4) . .
N24 C38 C35 120.4(4) . .
N24 C38 C39 117.9(4) . .
C35 C38 C39 121.6(4) . .
C68 N43 C65 116.5(4) . .
C68 N43 Ag7 132.9(3) . .
C65 N43 Ag7 110.2(3) . .
C21 N12 C18 116.3(4) . .
C21 N12 Ag4 109.0(3) . .
C18 N12 Ag4 133.5(3) . .
C34 N21 C31 116.8(4) . .
C34 N21 Ag1 135.1(3) . .
C31 N21 Ag1 107.8(3) . .
C24 N17 C28 117.2(4) . .
C24 N17 Ag2 108.6(3) . .
C28 N17 Ag2 131.3(3) . .
C16 N11 C15 116.3(4) . .
N40 C63 N42 113.7(4) . .
N40 C63 C62 122.6(4) . .
N42 C63 C62 123.4(4) . .
C7 N6 C11 117.3(4) . .
N36 C56 N37 113.1(4) . .
N36 C56 C55 120.9(4) . .
N37 C56 C55 125.8(4) . .
N21 C34 C33 121.3(4) . .
N21 C34 H34 119.4 . .
C33 C34 H34 119.4 . .
N19 C29 N18 112.8(4) . .
N19 C29 C28 121.3(4) . .
N18 C29 C28 125.9(4) . .
N14 C22 N16 114.7(3) . .
N14 C22 C21 122.5(4) . .
N16 C22 C21 122.7(4) . .
N28 C45 C44 124.1(4) . .
N28 C45 C46 116.8(4) . .
C44 C45 C46 119.1(4) . .
N28 C41 C42 122.8(4) . .
N28 C41 C40 117.5(4) . .
C42 C41 C40 119.6(4) . .
C24 C25 C26 117.9(4) . .
C24 C25 H25 121.0 . .
C26 C25 H25 121.0 . .
N43 C65 C66 120.6(4) . .
N43 C65 C64 115.8(4) . .
C66 C65 C64 123.5(4) . .
N25 C39 N27 112.9(4) . .
N25 C39 C38 123.9(4) . .
N27 C39 C38 123.2(4) . .
C4 N2 C3 116.1(4) . .
C33 N22 C32 116.1(4) . .
N29 C47 N31 113.7(4) . .
N29 C47 C48 123.4(4) . .
N31 C47 C48 122.1(4) . .
N10 C14 C15 122.1(4) . .
N10 C14 C13 117.7(4) . .
C15 C14 C13 120.0(4) . .
N8 C13 N9 113.3(4) . .
N8 C13 C14 122.1(4) . .
N9 C13 C14 124.1(4) . .
C6 N5 N4 105.1(4) . .
C58 C59 C60 118.2(5) . .
C58 C59 H59 120.9 . .
C60 C59 H59 120.9 . .
C43 C42 C41 119.1(4) . .
C43 C42 H42 120.4 . .
C41 C42 H42 120.4 . .
C63 N40 N41 105.4(4) . .
N20 C30 N18 113.6(4) . .
N20 C30 C31 123.3(4) . .
N18 C30 C31 123.0(4) . .
N27 C40 N26 112.0(4) . .
N27 C40 C41 125.4(4) . .
N26 C40 C41 122.6(4) . .
C42 C43 C44 119.1(4) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
C38 N24 C37 116.7(4) . .
C19 N13 C20 115.9(4) . .
N12 C21 C20 121.8(4) . .
N12 C21 C22 116.6(4) . .
C20 C21 C22 121.5(4) . .
N32 C48 C49 121.1(4) . .
N32 C48 C47 118.1(4) . .
C49 C48 C47 120.5(4) . .
N6 C11 C10 122.8(4) . .
N6 C11 C12 116.3(4) . .
C10 C11 C12 120.8(4) . .
C50 N33 C49 116.4(4) . .
N39 C58 C59 123.9(4) . .
N39 C58 C57 118.3(4) . .
C59 C58 C57 117.9(4) . .
C26 C27 C28 119.5(4) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N30 C46 N29 113.6(4) . .
N30 C46 C45 122.4(4) . .
N29 C46 C45 123.8(4) . .
N38 C57 N36 113.4(4) . .
N38 C57 C58 125.0(4) . .
N36 C57 C58 121.5(4) . .
N39 C62 C61 123.2(4) . .
N39 C62 C63 117.8(4) . .
C61 C62 C63 118.9(4) . .
N17 C24 C25 124.1(4) . .
N17 C24 C23 116.2(4) . .
C25 C24 C23 119.7(4) . .
N4 C5 N3 112.3(4) . .
N4 C5 C4 120.5(4) . .
N3 C5 C4 127.1(4) . .
N11 C15 C14 121.4(4) . .
N11 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
N7 C12 N9 113.0(4) . .
N7 C12 C11 123.1(4) . .
N9 C12 C11 123.9(4) . .
N5 C6 N3 113.4(4) . .
N5 C6 C7 121.4(4) . .
N3 C6 C7 125.2(4) . .
N15 C23 N16 113.3(4) . .
N15 C23 C24 122.4(4) . .
N16 C23 C24 124.3(4) . .
N2 C4 C1 121.7(4) . .
N2 C4 C5 116.1(4) . .
C1 C4 C5 122.1(4) . .
C1 N1 C2 116.2(5) . .
C27 C26 C25 119.0(4) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
N12 C18 C19 121.2(4) . .
N12 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
N13 C19 C18 122.6(4) . .
N13 C19 H19 118.7 . .
C18 C19 H19 118.7 . .
N24 C37 C36 122.2(4) . .
N24 C37 H37 118.9 . .
C36 C37 H37 118.9 . .
N22 C32 C31 121.6(4) . .
N22 C32 H32 119.2 . .
C31 C32 H32 119.2 . .
C60 C61 C62 118.8(4) . .
C60 C61 H61 120.6 . .
C62 C61 H61 120.6 . .
N44 C66 C65 123.1(5) . .
N44 C66 H66 118.4 . .
C65 C66 H66 118.4 . .
N32 C51 C50 121.6(4) . .
N32 C51 H51 119.2 . .
C50 C51 H51 119.2 . .
N22 C33 C34 122.7(4) . .
N22 C33 H33 118.6 . .
C34 C33 H33 118.6 . .
N11 C16 C17 122.3(4) . .
N11 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
N33 C49 C48 121.8(4) . .
N33 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C55 N35 C54 116.0(6) . .
C11 C10 C9 118.4(5) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C45 C44 C43 117.6(4) . .
C45 C44 H44 121.2 . .
C43 C44 H44 121.2 . .
N10 C17 C16 121.1(5) . .
N10 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
N23 C36 C37 121.7(4) . .
N23 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
N6 C7 C8 122.8(4) . .
N6 C7 C6 117.8(4) . .
C8 C7 C6 119.4(4) . .
N13 C20 C21 122.0(4) . .
N13 C20 H20 119.0 . .
C21 C20 H20 119.0 . .
N17 C28 C27 122.3(4) . .
N17 C28 C29 116.8(4) . .
C27 C28 C29 120.9(4) . .
N41 C64 N42 111.8(4) . .
N41 C64 C65 122.8(4) . .
N42 C64 C65 125.2(4) . .
C52 N34 C53 115.7(6) . .
N44 C67 C68 121.4(5) . .
N44 C67 H67 119.3 . .
C68 C67 H67 119.3 . .
N33 C50 C51 122.3(4) . .
N33 C50 H50 118.9 . .
C51 C50 H50 118.9 . .
C61 C60 C59 119.1(4) . .
C61 C60 H60 120.5 . .
C59 C60 H60 120.5 . .
N23 C35 C38 122.8(4) . .
N23 C35 H35 118.6 . .
C38 C35 H35 118.6 . .
C9 C8 C7 119.1(5) . .
C9 C8 H8 120.4 . .
C7 C8 H8 120.4 . .
N1 C1 C4 121.4(5) . .
N1 C1 H1 119.3 . .
C4 C1 H1 119.3 . .
N1 C2 C3 122.0(5) . .
N1 C2 H2 119.0 . .
C3 C2 H2 119.0 . .
N2 C3 C2 122.6(5) . .
N2 C3 H3 118.7 . .
C2 C3 H3 118.7 . .
N43 C68 C67 122.0(5) . .
N43 C68 H68 119.0 . .
C67 C68 H68 119.0 . .
N34 C52 C55 122.9(6) . .
N34 C52 H52 118.6 . .
C55 C52 H52 118.6 . .
N35 C55 C52 121.5(5) . .
N35 C55 C56 118.9(4) . .
C52 C55 C56 119.5(5) . .
C8 C9 C10 119.5(5) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N34 C53 C54 122.4(6) . .
N34 C53 H53 118.8 . .
C54 C53 H53 118.8 . .
N35 C54 C53 121.6(7) . .
N35 C54 H54 119.2 . .
C53 C54 H54 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag5 N38 2.169(4) .
Ag5 N30 2.179(3) .
Ag5 N28 2.606(3) .
Ag5 Ag6 2.9109(4) .
Ag5 Ag4 2.9165(4) .
Ag5 Ag2 2.9470(4) .
Ag1 N31 2.162(3) .
Ag1 N18 2.180(3) .
Ag1 N21 2.636(4) .
Ag1 Ag2 2.9517(4) .
Ag6 N42 2.152(4) .
Ag6 N8 2.164(3) .
Ag2 N7 2.188(3) .
Ag2 N15 2.194(3) .
Ag2 N17 2.597(4) .
Ag2 Ag3 2.9390(4) .
Ag4 N27 2.165(3) .
Ag4 N14 2.170(3) .
Ag4 N12 2.598(4) .
Ag7 N4 2.156(4) 1_655
Ag7 N41 2.221(4) .
Ag7 N43 2.524(4) .
Ag3 N37 2.119(4) .
Ag3 N3 2.134(4) .
N18 C29 1.338(6) .
N18 C30 1.350(5) .
N27 C40 1.341(6) .
N27 C39 1.349(6) .
N8 C13 1.335(5) .
N8 N7 1.362(5) .
N29 C47 1.336(6) .
N29 C46 1.342(6) .
N7 C12 1.340(6) .
N39 C58 1.340(6) .
N39 C62 1.347(6) .
N30 C46 1.338(5) .
N30 N31 1.374(5) .
N14 C22 1.325(5) .
N14 N15 1.363(5) .
N28 C45 1.336(6) .
N28 C41 1.344(5) .
N37 C56 1.342(6) .
N37 N38 1.370(5) .
N31 C47 1.348(6) .
N9 C12 1.342(5) .
N9 C13 1.345(6) .
N9 H87 0.8800 .
N10 C14 1.326(6) .
N10 C17 1.348(6) .
N20 C30 1.319(6) .
N20 N19 1.379(5) .
N3 C5 1.350(6) .
N3 C6 1.363(6) .
N19 C29 1.343(6) .
N38 C57 1.334(6) .
N26 C40 1.345(6) .
N26 N25 1.368(5) .
N25 C39 1.321(6) .
N16 C22 1.338(6) .
N16 C23 1.344(5) .
N44 C66 1.311(7) .
N44 C67 1.340(7) .
N41 C64 1.328(6) .
N41 N40 1.359(6) .
C31 N21 1.343(6) .
C31 C32 1.389(6) .
C31 C30 1.476(6) .
N42 C63 1.349(6) .
N42 C64 1.366(6) .
N15 C23 1.346(5) .
N36 C56 1.330(6) .
N36 C57 1.344(6) .
N4 C5 1.334(6) .
N4 N5 1.367(6) .
N4 Ag7 2.156(4) 1_455
N32 C48 1.340(6) .
N32 C51 1.344(6) .
N23 C35 1.328(6) .
N23 C36 1.337(6) .
C38 N24 1.333(6) .
C38 C35 1.396(6) .
C38 C39 1.464(6) .
N43 C68 1.325(7) .
N43 C65 1.347(6) .
N12 C21 1.333(6) .
N12 C18 1.346(6) .
N21 C34 1.332(6) .
N17 C24 1.342(5) .
N17 C28 1.356(6) .
N11 C16 1.337(7) .
N11 C15 1.342(6) .
C63 N40 1.328(6) .
C63 C62 1.476(6) .
N6 C7 1.334(6) .
N6 C11 1.361(6) .
C56 C55 1.470(7) .
C34 C33 1.383(7) .
C34 H34 0.9500 .
C29 C28 1.467(6) .
C22 C21 1.487(5) .
C45 C44 1.390(6) .
C45 C46 1.473(6) .
C41 C42 1.391(6) .
C41 C40 1.473(6) .
C25 C24 1.390(6) .
C25 C26 1.393(6) .
C25 H25 0.9500 .
C65 C66 1.386(7) .
C65 C64 1.461(6) .
N2 C4 1.330(6) .
N2 C3 1.338(6) .
N22 C33 1.330(7) .
N22 C32 1.343(6) .
C47 C48 1.469(6) .
C14 C15 1.396(6) .
C14 C13 1.476(6) .
N5 C6 1.329(6) .
C59 C58 1.384(6) .
C59 C60 1.393(7) .
C59 H59 0.9500 .
C42 C43 1.377(6) .
C42 H42 0.9500 .
C43 C44 1.399(6) .
C43 H43 0.9500 .
N24 C37 1.340(6) .
N13 C19 1.327(6) .
N13 C20 1.341(6) .
C21 C20 1.387(6) .
C48 C49 1.404(7) .
C11 C10 1.385(7) .
C11 C12 1.461(6) .
N33 C50 1.334(7) .
N33 C49 1.336(6) .
C58 C57 1.476(6) .
C27 C26 1.381(6) .
C27 C28 1.393(6) .
C27 H27 0.9500 .
C62 C61 1.391(6) .
C24 C23 1.474(6) .
C5 C4 1.476(6) .
C15 H15 0.9500 .
C6 C7 1.476(6) .
C4 C1 1.408(7) .
N1 C1 1.340(7) .
N1 C2 1.338(7) .
C26 H26 0.9500 .
C18 C19 1.390(6) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C37 C36 1.376(7) .
C37 H37 0.9500 .
C32 H32 0.9500 .
C61 C60 1.370(7) .
C61 H61 0.9500 .
C66 H66 0.9500 .
C51 C50 1.384(7) .
C51 H51 0.9500 .
C33 H33 0.9500 .
C16 C17 1.388(7) .
C16 H16 0.9500 .
C49 H49 0.9500 .
N35 C55 1.335(7) .
N35 C54 1.329(8) .
C10 C9 1.390(7) .
C10 H10 0.9500 .
C44 H44 0.9500 .
C17 H17A 0.9500 .
C36 H36 0.9500 .
C7 C8 1.401(7) .
C20 H20 0.9500 .
N34 C52 1.319(7) .
N34 C53 1.322(10) .
C67 C68 1.389(8) .
C67 H67 0.9500 .
C50 H50 0.9500 .
C60 H60 0.9500 .
C35 H35 0.9500 .
C8 C9 1.358(8) .
C8 H8 0.9500 .
C1 H1 0.9500 .
C2 C3 1.373(7) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C68 H68 0.9500 .
C52 C55 1.388(7) .
C52 H52 0.9500 .
C9 H9 0.9500 .
C53 C54 1.395(11) .
C53 H53 0.9500 .
C54 H54 0.9500 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 186 67 ' '
2 0.000 0.000 0.500 274 79 ' '
3 0.361 0.865 0.358 7 1 ' '
4 0.427 0.319 0.932 12 8 ' '
5 0.488 0.433 0.003 6 1 ' '
6 0.514 0.573 0.000 7 0 ' '
7 0.575 0.685 0.071 12 9 ' '
8 0.639 0.135 0.642 7 0 ' '
