#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215679.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_7215679
loop_
_publ_author_name
'Shi, Hua-Yu'
'Dong, Yun-Bo'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Multinuclear coordination polymers based on Ag⋯Ag interaction:
 syntheses, structures, and luminescence properties
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              5110
_journal_paper_doi               10.1039/c4ce00236a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C74 H58 Ag6 N22 O16'
_chemical_formula_sum            'C74 H58 Ag6 N22 O16'
_chemical_formula_weight         2158.64
_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                107.566(7)
_cell_angle_beta                 96.682(5)
_cell_angle_gamma                96.412(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0400(8)
_cell_length_b                   13.9500(11)
_cell_length_c                   22.5400(15)
_cell_measurement_reflns_used    3940
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1570
_cell_measurement_theta_min      3.0561
_cell_volume                     3835.5(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1534
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.585
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2132
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.579
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1090
_refine_ls_number_reflns         13752
_refine_ls_number_restraints     1629
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1821
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.2334
_reflns_number_gt                6389
_reflns_number_total             13752
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4ce00236a2.cif
_cod_data_source_block           crystal4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7215675--7215683.cif.
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7215679
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
Ag1 Ag 0.02725(8) 0.19516(7) 0.16473(4) 0.0806(3) Uani 1 1 d .
Ag2 Ag 0.23951(6) 0.40585(5) 0.17049(3) 0.0519(2) Uani 1 1 d .
Ag3 Ag 0.18521(5) 0.47699(6) 0.05807(3) 0.0547(2) Uani 1 1 d .
Ag4 Ag 0.17634(7) 0.86086(6) 0.38438(4) 0.0670(2) Uani 1 1 d .
Ag5 Ag -0.08102(6) 0.69284(7) 0.33174(3) 0.0668(2) Uani 1 1 d .
Ag6 Ag -0.12838(6) 0.56272(6) 0.41540(3) 0.0653(2) Uani 1 1 d .
C1 C 0.0602(7) 0.4724(7) 0.2921(4) 0.0527(14) Uani 1 1 d U
C2 C 0.1603(7) 0.5311(7) 0.3053(4) 0.0534(14) Uani 1 1 d U
C3 C 0.1821(7) 0.5977(7) 0.2728(4) 0.0472(14) Uani 1 1 d U
C4 C 0.1011(7) 0.6123(7) 0.2284(4) 0.0488(15) Uani 1 1 d U
C5 C 0.0071(7) 0.5471(7) 0.2133(4) 0.0531(16) Uani 1 1 d U
C6 C -0.0144(7) 0.4771(7) 0.2457(4) 0.0556(15) Uani 1 1 d U
C7 C 0.03530(9) 0.4076(3) 0.33654(8) 0.0649(16) Uani 1 1 d U
H7A H 0.0521 0.4510 0.3801 0.078 Uiso 1 1 calc RD
H7B H -0.0388 0.3812 0.3280 0.078 Uiso 1 1 calc RD
C8 C 0.24054(11) 0.52772(19) 0.35929(11) 0.0607(14) Uani 1 1 d U
H8A H 0.2763 0.5960 0.3823 0.073 Uiso 1 1 calc RD
H8B H 0.2052 0.5018 0.3881 0.073 Uiso 1 1 calc RD
C9 C 0.2891(5) 0.6641(4) 0.2847(2) 0.0564(16) Uani 1 1 d U
H9A H 0.2797 0.7349 0.3008 0.068 Uiso 1 1 calc R
H9B H 0.3335 0.6497 0.3175 0.068 Uiso 1 1 calc RD
C10 C 0.1257(8) 0.6937(7) 0.1982(4) 0.0569(15) Uani 1 1 d U
H10A H 0.2001 0.7190 0.2086 0.068 Uiso 1 1 calc R
H10B H 0.1090 0.6634 0.1527 0.068 Uiso 1 1 calc R
C11 C -0.0700(6) 0.55152(13) 0.15719(14) 0.0583(15) Uani 1 1 d U
H11A H -0.0300 0.5669 0.1266 0.070 Uiso 1 1 calc R
H11B H -0.1111 0.4846 0.1371 0.070 Uiso 1 1 calc RD
C12 C -0.1224(3) 0.4048(2) 0.22392(11) 0.0629(16) Uani 1 1 d U
H12A H -0.1339 0.3763 0.1783 0.075 Uiso 1 1 calc RD
H12B H -0.1192 0.3488 0.2409 0.075 Uiso 1 1 calc RD
C13 C 0.1594(9) 0.3084(8) 0.3752(5) 0.0761(17) Uani 1 1 d U
H13 H 0.1714 0.3479 0.4174 0.091 Uiso 1 1 calc R
C14 C 0.2020(10) 0.2266(8) 0.3493(5) 0.0814(19) Uani 1 1 d U
H14 H 0.2506 0.1989 0.3701 0.098 Uiso 1 1 calc R
C15 C 0.1608(10) 0.1896(8) 0.2854(5) 0.0792(17) Uani 1 1 d U
C16 C 0.1823(10) 0.1057(8) 0.2375(5) 0.0811(18) Uani 1 1 d U
C17 C 0.2523(10) 0.0442(9) 0.2516(6) 0.0900(19) Uani 1 1 d U
H17 H 0.2842 0.0579 0.2930 0.108 Uiso 1 1 calc R
C18 C 0.2733(11) -0.0318(9) 0.2076(6) 0.095(2) Uani 1 1 d U
H18 H 0.3210 -0.0714 0.2179 0.114 Uiso 1 1 calc R
C19 C 0.2296(11) -0.0538(9) 0.1498(6) 0.095(2) Uani 1 1 d U
H19 H 0.2425 -0.1104 0.1187 0.113 Uiso 1 1 calc R
C20 C 0.1610(10) 0.0114(8) 0.1352(6) 0.085(2) Uani 1 1 d U
H20 H 0.1313 -0.0011 0.0935 0.103 Uiso 1 1 calc R
C21 C 0.4057(9) 0.4574(8) 0.3703(5) 0.0799(11) Uani 1 1 d U
H21 H 0.4310 0.4963 0.4120 0.096 Uiso 1 1 calc R
C22 C 0.4499(10) 0.3859(9) 0.3335(5) 0.0869(13) Uani 1 1 d U
H22 H 0.5118 0.3636 0.3443 0.104 Uiso 1 1 calc R
C23 C 0.3844(10) 0.3510(9) 0.2755(5) 0.0809(15) Uani 1 1 d U
C24 C 0.4028(10) 0.2766(9) 0.2172(5) 0.0820(17) Uani 1 1 d U
C25 C 0.4678(10) 0.2052(9) 0.2152(6) 0.0916(19) Uani 1 1 d U
H25 H 0.5058 0.2057 0.2528 0.110 Uiso 1 1 calc R
C26 C 0.4794(10) 0.1347(9) 0.1617(6) 0.094(2) Uani 1 1 d U
H26 H 0.5221 0.0854 0.1613 0.113 Uiso 1 1 calc R
C27 C 0.4236(10) 0.1403(9) 0.1074(6) 0.091(2) Uani 1 1 d U
H27 H 0.4291 0.0947 0.0686 0.110 Uiso 1 1 calc R
C28 C 0.3610(9) 0.2119(8) 0.1105(5) 0.081(2) Uani 1 1 d U
H28 H 0.3257 0.2146 0.0729 0.097 Uiso 1 1 calc R
C29 C 0.4100(7) 0.7260(7) 0.2271(4) 0.0545(17) Uani 1 1 d U
H29 H 0.4238 0.7932 0.2534 0.065 Uiso 1 1 calc R
C30 C 0.4559(7) 0.6874(7) 0.1771(4) 0.0515(18) Uani 1 1 d U
H30 H 0.5081 0.7207 0.1624 0.062 Uiso 1 1 calc R
C31 C 0.4079(7) 0.5848(7) 0.1516(4) 0.0478(16) Uani 1 1 d U
C32 C 0.4296(7) 0.5052(7) 0.0989(4) 0.0502(16) Uani 1 1 d U
C33 C 0.5317(7) 0.4977(7) 0.0880(4) 0.0554(17) Uani 1 1 d U
H33 H 0.5859 0.5471 0.1136 0.066 Uiso 1 1 calc R
C34 C 0.5538(8) 0.4204(7) 0.0410(4) 0.0590(19) Uani 1 1 d U
H34 H 0.6223 0.4151 0.0344 0.071 Uiso 1 1 calc R
C35 C 0.4721(7) 0.3501(7) 0.0035(4) 0.057(2) Uani 1 1 d U
H35 H 0.4840 0.2961 -0.0297 0.068 Uiso 1 1 calc R
C36 C 0.3727(8) 0.3601(7) 0.0153(4) 0.0579(18) Uani 1 1 d U
H36 H 0.3178 0.3112 -0.0101 0.070 Uiso 1 1 calc R
C37 C 0.0126(8) 0.8172(7) 0.1796(4) 0.0556(15) Uani 1 1 d U
H37 H -0.0032 0.7919 0.1359 0.067 Uiso 1 1 calc R
C38 C -0.0164(8) 0.9004(8) 0.2180(4) 0.0636(16) Uani 1 1 d U
H38 H -0.0558 0.9446 0.2056 0.076 Uiso 1 1 calc R
C39 C 0.0221(8) 0.9083(8) 0.2781(4) 0.0637(16) Uani 1 1 d U
C40 C 0.0164(9) 0.9866(8) 0.3376(5) 0.0724(17) Uani 1 1 d U
C41 C -0.0419(9) 1.0640(9) 0.3406(5) 0.0811(18) Uani 1 1 d U
H41 H -0.0794 1.0679 0.3039 0.097 Uiso 1 1 calc R
C42 C -0.0452(10) 1.1341(9) 0.3963(5) 0.088(2) Uani 1 1 d U
H42 H -0.0862 1.1851 0.3983 0.106 Uiso 1 1 calc R
C43 C 0.0116(10) 1.1298(10) 0.4492(6) 0.092(2) Uani 1 1 d U
H43 H 0.0104 1.1781 0.4879 0.111 Uiso 1 1 calc R
C44 C 0.0700(10) 1.0551(9) 0.4455(5) 0.086(2) Uani 1 1 d U
H44 H 0.1075 1.0511 0.4822 0.104 Uiso 1 1 calc R
C45 C -0.2016(7) 0.6501(7) 0.1283(4) 0.0553(18) Uani 1 1 d U
H45 H -0.2067 0.6216 0.0849 0.066 Uiso 1 1 calc R
C46 C -0.2535(8) 0.7237(7) 0.1583(4) 0.0580(17) Uani 1 1 d U
H46 H -0.3005 0.7568 0.1406 0.070 Uiso 1 1 calc R
C47 C -0.2204(8) 0.7390(7) 0.2225(4) 0.0603(15) Uani 1 1 d U
C48 C -0.2464(8) 0.8126(8) 0.2780(5) 0.0673(15) Uani 1 1 d U
C49 C -0.3117(9) 0.8784(8) 0.2752(5) 0.0720(19) Uani 1 1 d U
H49 H -0.3433 0.8782 0.2359 0.086 Uiso 1 1 calc R
C50 C -0.3332(9) 0.9446(8) 0.3270(5) 0.078(2) Uani 1 1 d U
H50 H -0.3790 0.9902 0.3243 0.094 Uiso 1 1 calc R
C51 C -0.2868(9) 0.9437(9) 0.3832(5) 0.0851(19) Uani 1 1 d U
H51 H -0.3032 0.9870 0.4199 0.102 Uiso 1 1 calc R
C52 C -0.2148(9) 0.8789(9) 0.3872(5) 0.0790(15) Uani 1 1 d U
H52 H -0.1802 0.8815 0.4262 0.095 Uiso 1 1 calc R
C53 C -0.3009(8) 0.4354(8) 0.2043(5) 0.0672(19) Uani 1 1 d U
H53 H -0.3168 0.3938 0.1625 0.081 Uiso 1 1 calc R
C54 C -0.3670(8) 0.4907(8) 0.2388(4) 0.069(2) Uani 1 1 d U
H54 H -0.4363 0.4941 0.2254 0.083 Uiso 1 1 calc R
C55 C -0.3092(8) 0.5400(8) 0.2971(4) 0.0659(17) Uani 1 1 d U
C56 C -0.3388(9) 0.6111(9) 0.3518(5) 0.0719(17) Uani 1 1 d U
C57 C -0.4239(9) 0.6590(9) 0.3448(5) 0.0767(17) Uani 1 1 d U
H57 H -0.4642 0.6447 0.3054 0.092 Uiso 1 1 calc R
C58 C -0.4485(9) 0.7291(9) 0.3975(5) 0.0843(19) Uani 1 1 d U
H58 H -0.5070 0.7608 0.3940 0.101 Uiso 1 1 calc R
C59 C -0.3874(9) 0.7509(9) 0.4537(5) 0.0855(19) Uani 1 1 d U
H59 H -0.3992 0.8007 0.4893 0.103 Uiso 1 1 calc R
C60 C -0.3056(9) 0.6952(9) 0.4560(5) 0.080(2) Uani 1 1 d U
H60 H -0.2676 0.7039 0.4953 0.096 Uiso 1 1 calc R
C61 C -0.0092(7) 0.6658(6) -0.0792(4) 0.0476(17) Uani 1 1 d U
C62 C 0.1699(7) 0.6396(7) 0.0104(4) 0.0507(18) Uani 1 1 d U
C63 C 0.0942(7) 0.7313(6) -0.0653(4) 0.0484(17) Uani 1 1 d U
C64 C 0.1744(7) 0.7198(7) -0.0216(4) 0.0495(17) Uani 1 1 d U
C65 C 0.2687(8) 0.7857(7) -0.0107(4) 0.0558(18) Uani 1 1 d U
H65 H 0.3251 0.7823 0.0175 0.067 Uiso 1 1 calc R
C66 C 0.2763(8) 0.8546(7) -0.0420(4) 0.0601(19) Uani 1 1 d U
H66 H 0.3382 0.8996 -0.0342 0.072 Uiso 1 1 calc R
C67 C 0.1987(8) 0.8594(7) -0.0828(4) 0.0605(19) Uani 1 1 d U
H67 H 0.2090 0.9063 -0.1042 0.073 Uiso 1 1 calc R
C68 C 0.0898(7) 0.6856(7) 0.4416(4) 0.0492(15) Uani 1 1 d U
C69 C 0.1953(7) 0.5955(7) 0.5339(4) 0.0528(18) Uani 1 1 d U
C70 C 0.1998(7) 0.7238(7) 0.4753(4) 0.0508(16) Uani 1 1 d U
C71 C 0.2424(7) 0.6835(7) 0.5193(4) 0.0525(16) Uani 1 1 d U
C72 C 0.3405(7) 0.7279(7) 0.5504(4) 0.0584(18) Uani 1 1 d U
H72 H 0.3713 0.7045 0.5817 0.070 Uiso 1 1 calc R
C73 C 0.3959(8) 0.8087(7) 0.5360(4) 0.0600(19) Uani 1 1 d U
H73 H 0.4626 0.8398 0.5570 0.072 Uiso 1 1 calc R
C74 C 0.3462(7) 0.8385(7) 0.4897(4) 0.0546(18) Uani 1 1 d U
H74 H 0.3828 0.8903 0.4789 0.065 Uiso 1 1 calc R
N1 N 0.0942(8) 0.3236(5) 0.3274(3) 0.069(3) Uani 1 1 d .
N2 N 0.0992(6) 0.2521(5) 0.2740(3) 0.053(2) Uani 1 1 d .
N3 N 0.1388(7) 0.0890(6) 0.1792(4) 0.064(2) Uani 1 1 d .
N4 N 0.3171(8) 0.4625(7) 0.3353(4) 0.081(2) Uani 1 1 d U
N5 N 0.3068(6) 0.4034(6) 0.2752(3) 0.052(2) Uani 1 1 d .
N6 N 0.3470(6) 0.2780(5) 0.1632(3) 0.056(2) Uani 1 1 d .
N7 N 0.3415(5) 0.6529(5) 0.2333(3) 0.046(2) Uani 1 1 d .
N8 N 0.3402(5) 0.5651(5) 0.1871(3) 0.0416(19) Uani 1 1 d .
N9 N 0.3512(5) 0.4366(5) 0.0614(3) 0.046(2) Uani 1 1 d .
N10 N 0.0691(5) 0.7782(5) 0.2179(3) 0.0434(19) Uani 1 1 d .
N11 N 0.0775(6) 0.8324(5) 0.2777(3) 0.050(2) Uani 1 1 d .
N12 N 0.0752(8) 0.9853(7) 0.3892(4) 0.084(3) Uani 1 1 d .
N13 N -0.1405(6) 0.6246(5) 0.1724(3) 0.049(2) Uani 1 1 d .
N14 N -0.1501(6) 0.6772(5) 0.2297(3) 0.049(2) Uani 1 1 d .
N15 N -0.1954(7) 0.8119(6) 0.3338(4) 0.068(3) Uani 1 1 d .
N16 N -0.2086(6) 0.4528(6) 0.2426(3) 0.057(2) Uani 1 1 d .
N17 N -0.2112(5) 0.5172(5) 0.2992(3) 0.049(2) Uani 1 1 d .
N18 N -0.2781(6) 0.6312(6) 0.4065(3) 0.062(2) Uani 1 1 d .
N19 N 0.1057(6) 0.8008(5) -0.0955(3) 0.049(2) Uani 1 1 d .
N20 N 0.2521(6) 0.8012(5) 0.4590(3) 0.050(2) Uani 1 1 d .
N21 N 0.3900(7) 0.9872(7) 0.3745(4) 0.075(3) Uani 1 1 d .
N22 N 0.5882(14) -0.0876(10) 0.0909(7) 0.162(6) Uani 1 1 d .
O1 O -0.0745(5) 0.6703(5) -0.1218(3) 0.070(2) Uani 1 1 d .
O2 O -0.0273(5) 0.6086(6) -0.0486(4) 0.083(2) Uani 1 1 d .
O3 O 0.1944(5) 0.5579(5) -0.0224(3) 0.0625(19) Uani 1 1 d .
O4 O 0.1575(8) 0.6619(5) 0.0643(3) 0.092(3) Uani 1 1 d .
O5 O 0.0610(6) 0.7153(6) 0.3960(3) 0.085(3) Uani 1 1 d .
O6 O 0.0375(6) 0.6281(5) 0.4593(3) 0.073(2) Uani 1 1 d .
O7 O 0.1629(6) 0.6118(5) 0.5855(3) 0.074(2) Uani 1 1 d .
O8 O 0.1943(6) 0.5105(5) 0.4973(3) 0.076(2) Uani 1 1 d .
O9 O 0.3613(7) 0.8965(6) 0.3527(4) 0.105(3) Uani 1 1 d .
O10 O 0.3560(9) 1.0381(7) 0.4192(5) 0.131(4) Uani 1 1 d .
O11 O 0.4437(8) 1.0346(9) 0.3462(5) 0.130(4) Uani 1 1 d .
O12 O 0.5482(11) -0.1269(9) 0.1217(6) 0.147(4) Uani 1 1 d U
O13 O 0.5704(18) -0.0541(15) 0.0502(9) 0.114(6) Uani 0.50 1 d PU
O13' O 0.646(3) -0.101(2) 0.0565(14) 0.170(7) Uani 0.50 1 d PU
O14 O 0.6771(16) -0.0524(14) 0.1295(9) 0.225(6) Uani 1 1 d U
O1W O 0.1835(18) 0.7687(16) 0.6969(10) 0.131(6) Uani 0.50 1 d PU
O1W' O 0.267(2) 0.747(2) 0.7084(11) 0.158(7) Uani 0.50 1 d PU
O2W O 0.896(2) -0.1035(19) 0.0232(11) 0.159(7) Uani 0.50 1 d PU
O2W' O 0.840(2) -0.149(2) 0.0495(13) 0.170(7) Uani 0.50 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N19 Ag1 N3 139.4(3) 2_565 .
N19 Ag1 N2 144.2(3) 2_565 .
N3 Ag1 N2 72.8(3) . .
N19 Ag1 O1 71.1(2) 2_565 2_565
N3 Ag1 O1 122.0(3) . 2_565
N2 Ag1 O1 108.2(2) . 2_565
O1 Ag2 N8 135.0(3) 2_565 .
O1 Ag2 N6 108.4(3) 2_565 .
N8 Ag2 N6 111.0(3) . .
O1 Ag2 N5 121.5(3) 2_565 .
N8 Ag2 N5 92.3(2) . .
N6 Ag2 N5 69.9(2) . .
O1 Ag2 Ag3 71.48(18) 2_565 .
N8 Ag2 Ag3 70.64(16) . .
N6 Ag2 Ag3 119.76(19) . .
N5 Ag2 Ag3 162.34(18) . .
O2 Ag3 N9 134.7(3) 2_565 .
O2 Ag3 O3 111.3(3) 2_565 .
N9 Ag3 O3 96.8(2) . .
O2 Ag3 Ag2 85.5(2) 2_565 .
N9 Ag3 Ag2 70.03(19) . .
O3 Ag3 Ag2 163.19(16) . .
N20 Ag4 N12 132.4(3) . .
N20 Ag4 O5 68.3(3) . .
N12 Ag4 O5 105.7(3) . .
N20 Ag4 N11 151.1(2) . .
N12 Ag4 N11 70.9(3) . .
O5 Ag4 N11 90.6(2) . .
O5 Ag5 N14 144.6(3) . .
O5 Ag5 N15 126.0(3) . .
N14 Ag5 N15 71.0(3) . .
O5 Ag5 Ag6 74.7(2) . .
N14 Ag5 Ag6 131.72(19) . .
N15 Ag5 Ag6 112.9(2) . .
O6 Ag6 N18 133.8(3) . .
O6 Ag6 O7 109.3(3) . 2_566
N18 Ag6 O7 112.2(3) . 2_566
O6 Ag6 N17 128.1(2) . .
N18 Ag6 N17 69.0(2) . .
O7 Ag6 N17 92.8(2) 2_566 .
O6 Ag6 Ag5 81.56(19) . .
N18 Ag6 Ag5 77.7(2) . .
O7 Ag6 Ag5 142.66(16) 2_566 .
N17 Ag6 Ag5 55.88(17) . .
C6 C1 C2 121.5(9) . .
C6 C1 C7 121.3(8) . .
C2 C1 C7 117.0(7) . .
C3 C2 C1 119.4(9) . .
C3 C2 C8 120.1(7) . .
C1 C2 C8 120.3(8) . .
C2 C3 C4 120.2(8) . .
C2 C3 C9 122.4(7) . .
C4 C3 C9 117.3(7) . .
C5 C4 C3 117.8(9) . .
C5 C4 C10 123.6(8) . .
C3 C4 C10 118.4(8) . .
C4 C5 C6 121.4(8) . .
C4 C5 C11 116.5(8) . .
C6 C5 C11 122.0(7) . .
C1 C6 C5 119.0(9) . .
C1 C6 C12 123.5(8) . .
C5 C6 C12 117.4(7) . .
N1 C7 C1 111.6(5) . .
N4 C8 C2 110.8(5) . .
N7 C9 C3 116.6(5) . .
N10 C10 C4 113.3(7) . .
N13 C11 C5 115.7(4) . .
N16 C12 C6 114.3(5) . .
C14 C13 N1 106.8(9) . .
C13 C14 C15 107.7(11) . .
N2 C15 C14 107.4(9) . .
N2 C15 C16 122.8(10) . .
C14 C15 C16 129.6(12) . .
N3 C16 C17 120.4(10) . .
N3 C16 C15 118.9(11) . .
C17 C16 C15 120.6(11) . .
C18 C17 C16 120.6(12) . .
C19 C18 C17 121.4(14) . .
C18 C19 C20 117.8(12) . .
N3 C20 C19 121.5(11) . .
C22 C21 N4 106.2(9) . .
C21 C22 C23 105.8(11) . .
N5 C23 C22 111.4(9) . .
N5 C23 C24 120.9(10) . .
C22 C23 C24 127.1(11) . .
N6 C24 C25 119.6(10) . .
N6 C24 C23 115.9(10) . .
C25 C24 C23 124.4(11) . .
C26 C25 C24 123.5(12) . .
C25 C26 C27 115.3(12) . .
C28 C27 C26 120.1(11) . .
N6 C28 C27 124.1(11) . .
N7 C29 C30 109.1(8) . .
C29 C30 C31 104.8(8) . .
N8 C31 C30 109.5(7) . .
N8 C31 C32 120.8(8) . .
C30 C31 C32 129.5(8) . .
N9 C32 C33 119.7(8) . .
N9 C32 C31 119.5(8) . .
C33 C32 C31 120.7(7) . .
C34 C33 C32 121.5(8) . .
C33 C34 C35 117.8(9) . .
C36 C35 C34 119.2(8) . .
N9 C36 C35 122.8(8) . .
C38 C37 N10 105.3(8) . .
C37 C38 C39 107.8(10) . .
N11 C39 C38 109.3(8) . .
N11 C39 C40 120.4(9) . .
C38 C39 C40 130.2(10) . .
N12 C40 C41 119.6(9) . .
N12 C40 C39 117.8(10) . .
C41 C40 C39 122.5(10) . .
C42 C41 C40 120.5(11) . .
C41 C42 C43 119.5(12) . .
C44 C43 C42 119.4(11) . .
C43 C44 N12 121.4(12) . .
C46 C45 N13 108.2(8) . .
C45 C46 C47 104.0(9) . .
N14 C47 C46 110.7(8) . .
N14 C47 C48 119.7(8) . .
C46 C47 C48 129.5(10) . .
C49 C48 N15 121.6(9) . .
C49 C48 C47 123.7(10) . .
N15 C48 C47 114.6(9) . .
C48 C49 C50 121.9(11) . .
C49 C50 C51 118.2(12) . .
C50 C51 C52 120.9(10) . .
N15 C52 C51 119.5(10) . .
N16 C53 C54 106.9(8) . .
C55 C54 C53 105.5(10) . .
N17 C55 C54 110.7(8) . .
N17 C55 C56 120.1(8) . .
C54 C55 C56 129.2(10) . .
N18 C56 C57 122.4(9) . .
N18 C56 C55 117.5(10) . .
C57 C56 C55 120.0(9) . .
C56 C57 C58 118.8(10) . .
C59 C58 C57 119.7(12) . .
C58 C59 C60 116.7(10) . .
N18 C60 C59 124.7(10) . .
O2 C61 O1 121.7(8) . .
O2 C61 C63 119.8(8) . .
O1 C61 C63 118.5(9) . .
O4 C62 O3 127.3(10) . .
O4 C62 C64 119.4(8) . .
O3 C62 C64 112.6(8) . .
N19 C63 C64 123.1(8) . .
N19 C63 C61 117.1(8) . .
C64 C63 C61 119.8(9) . .
C65 C64 C63 116.0(9) . .
C65 C64 C62 117.9(8) . .
C63 C64 C62 126.0(8) . .
C66 C65 C64 118.8(9) . .
C67 C66 C65 121.6(9) . .
C66 C67 N19 123.7(10) . .
O6 C68 O5 125.1(9) . .
O6 C68 C70 117.4(9) . .
O5 C68 C70 117.5(9) . .
O8 C69 O7 123.7(10) . .
O8 C69 C71 119.1(9) . .
O7 C69 C71 117.2(8) . .
C71 C70 N20 123.9(8) . .
C71 C70 C68 121.1(9) . .
N20 C70 C68 115.0(8) . .
C72 C71 C70 116.7(9) . .
C72 C71 C69 116.8(9) . .
C70 C71 C69 126.5(8) . .
C71 C72 C73 121.0(10) . .
C74 C73 C72 116.2(9) . .
N20 C74 C73 126.1(10) . .
N2 N1 C13 108.4(8) . .
N2 N1 C7 128.0(7) . .
C13 N1 C7 123.5(7) . .
C15 N2 N1 109.5(8) . .
C15 N2 Ag1 109.5(6) . .
N1 N2 Ag1 140.9(6) . .
C16 N3 C20 118.1(10) . .
C16 N3 Ag1 115.9(7) . .
C20 N3 Ag1 126.0(7) . .
N5 N4 C21 112.9(9) . .
N5 N4 C8 123.0(7) . .
C21 N4 C8 124.1(7) . .
C23 N5 N4 103.2(8) . .
C23 N5 Ag2 113.0(6) . .
N4 N5 Ag2 139.1(6) . .
C28 N6 C24 117.3(9) . .
C28 N6 Ag2 125.2(7) . .
C24 N6 Ag2 117.5(6) . .
C29 N7 N8 110.1(7) . .
C29 N7 C9 124.0(6) . .
N8 N7 C9 125.5(6) . .
C31 N8 N7 106.4(7) . .
C31 N8 Ag2 125.4(5) . .
N7 N8 Ag2 128.1(5) . .
C36 N9 C32 118.9(8) . .
C36 N9 Ag3 119.8(5) . .
C32 N9 Ag3 118.8(6) . .
N11 N10 C37 112.4(7) . .
N11 N10 C10 121.3(7) . .
C37 N10 C10 126.0(7) . .
N10 N11 C39 105.2(7) . .
N10 N11 Ag4 143.3(6) . .
C39 N11 Ag4 110.6(5) . .
C40 N12 C44 119.4(10) . .
C40 N12 Ag4 120.0(6) . .
C44 N12 Ag4 120.5(8) . .
N14 N13 C45 112.1(7) . .
N14 N13 C11 124.5(6) . .
C45 N13 C11 123.4(6) . .
N13 N14 C47 105.0(7) . .
N13 N14 Ag5 138.3(6) . .
C47 N14 Ag5 116.7(5) . .
C52 N15 C48 117.8(10) . .
C52 N15 Ag5 124.2(7) . .
C48 N15 Ag5 118.0(6) . .
N17 N16 C53 111.5(7) . .
N17 N16 C12 125.5(6) . .
C53 N16 C12 122.9(7) . .
N16 N17 C55 105.5(7) . .
N16 N17 Ag6 141.3(6) . .
C55 N17 Ag6 108.4(5) . .
C60 N18 C56 117.3(10) . .
C60 N18 Ag6 120.8(7) . .
C56 N18 Ag6 121.9(7) . .
C67 N19 C63 116.7(8) . .
C67 N19 Ag1 125.1(7) . 2_565
C63 N19 Ag1 118.1(6) . 2_565
C74 N20 C70 116.0(8) . .
C74 N20 Ag4 122.6(7) . .
C70 N20 Ag4 121.4(6) . .
O10 N21 O9 121.0(11) . .
O10 N21 O11 116.8(11) . .
O9 N21 O11 121.3(10) . .
O13' N22 O12 140(2) . .
O13' N22 O13 67(2) . .
O12 N22 O13 142(2) . .
O13' N22 O14 79(2) . .
O12 N22 O14 96.6(17) . .
O13 N22 O14 118.4(19) . .
C61 O1 Ag2 138.4(6) . 2_565
C61 O1 Ag1 114.6(6) . 2_565
Ag2 O1 Ag1 106.8(3) 2_565 2_565
C61 O2 Ag3 122.0(6) . 2_565
C62 O3 Ag3 94.4(6) . .
C68 O5 Ag5 135.7(7) . .
C68 O5 Ag4 116.5(6) . .
Ag5 O5 Ag4 106.5(3) . .
C68 O6 Ag6 122.9(6) . .
C69 O7 Ag6 98.1(6) . 2_566
N22 O13 O13' 55.6(18) . .
N22 O13' O13 58(2) . .
N22 O13' O14 55.5(16) . .
O13 O13' O14 97(2) . .
N22 O14 O13' 45.4(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N19 2.210(7) 2_565
Ag1 N3 2.253(9) .
Ag1 N2 2.386(7) .
Ag1 O1 2.410(7) 2_565
Ag2 O1 2.280(6) 2_565
Ag2 N8 2.352(7) .
Ag2 N6 2.368(8) .
Ag2 N5 2.431(7) .
Ag2 Ag3 3.0272(11) .
Ag3 O2 2.215(7) 2_565
Ag3 N9 2.296(7) .
Ag3 O3 2.415(7) .
Ag4 N20 2.267(8) .
Ag4 N12 2.278(9) .
Ag4 O5 2.486(8) .
Ag4 N11 2.488(7) .
Ag5 O5 2.144(7) .
Ag5 N14 2.306(7) .
Ag5 N15 2.346(9) .
Ag5 Ag6 3.0526(12) .
Ag6 O6 2.237(7) .
Ag6 N18 2.282(9) .
Ag6 O7 2.419(7) 2_566
Ag6 N17 2.571(7) .
C1 C6 1.364(13) .
C1 C2 1.410(13) .
C1 C7 1.576(10) .
C2 C3 1.372(13) .
C2 C8 1.525(10) .
C3 C4 1.443(12) .
C3 C9 1.533(10) .
C4 C5 1.383(12) .
C4 C10 1.514(13) .
C5 C6 1.409(14) .
C5 C11 1.542(10) .
C6 C12 1.569(10) .
C7 N1 1.448(9) .
C8 N4 1.466(9) .
C9 N7 1.389(8) .
C10 N10 1.445(11) .
C11 N13 1.441(9) .
C12 N16 1.413(9) .
C13 C14 1.330(15) .
C13 N1 1.375(14) .
C14 C15 1.393(15) .
C15 N2 1.309(14) .
C15 C16 1.412(15) .
C16 N3 1.310(14) .
C16 C17 1.393(17) .
C17 C18 1.296(15) .
C18 C19 1.289(17) .
C19 C20 1.426(18) .
C20 N3 1.316(13) .
C21 C22 1.324(15) .
C21 N4 1.342(14) .
C22 C23 1.393(15) .
C23 N5 1.313(14) .
C23 C24 1.473(14) .
C24 N6 1.349(14) .
C24 C25 1.372(16) .
C25 C26 1.343(15) .
C26 C27 1.376(18) .
C27 C28 1.350(17) .
C28 N6 1.313(12) .
C29 N7 1.331(11) .
C29 C30 1.334(12) .
C30 C31 1.410(12) .
C31 N8 1.320(11) .
C31 C32 1.440(11) .
C32 N9 1.329(10) .
C32 C33 1.392(13) .
C33 C34 1.348(12) .
C34 C35 1.367(12) .
C35 C36 1.367(13) .
C36 N9 1.328(10) .
C37 C38 1.344(12) .
C37 N10 1.344(12) .
C38 C39 1.355(14) .
C39 N11 1.345(13) .
C39 C40 1.468(13) .
C40 N12 1.323(14) .
C40 C41 1.380(16) .
C41 C42 1.347(14) .
C42 C43 1.349(17) .
C43 C44 1.347(17) .
C44 N12 1.360(12) .
C45 C46 1.346(13) .
C45 N13 1.357(12) .
C46 C47 1.405(13) .
C47 N14 1.355(12) .
C47 C48 1.462(13) .
C48 C49 1.329(15) .
C48 N15 1.357(13) .
C49 C50 1.334(13) .
C50 C51 1.343(16) .
C51 C52 1.388(17) .
C52 N15 1.352(12) .
C53 N16 1.350(12) .
C53 C54 1.374(14) .
C54 C55 1.370(13) .
C55 N17 1.350(12) .
C55 C56 1.452(13) .
C56 N18 1.318(12) .
C56 C57 1.375(15) .
C57 C58 1.389(14) .
C58 C59 1.345(15) .
C59 C60 1.394(17) .
C60 N18 1.318(12) .
C61 O2 1.222(11) .
C61 O1 1.229(11) .
C61 C63 1.485(12) .
C62 O4 1.195(10) .
C62 O3 1.253(10) .
C62 C64 1.503(14) .
C63 N19 1.348(12) .
C63 C64 1.408(13) .
C64 C65 1.400(12) .
C65 C66 1.353(14) .
C66 C67 1.308(14) .
C67 N19 1.334(11) .
C68 O6 1.185(11) .
C68 O5 1.253(12) .
C68 C70 1.500(12) .
C69 O8 1.221(10) .
C69 O7 1.248(11) .
C69 C71 1.455(14) .
C70 C71 1.373(13) .
C70 N20 1.378(12) .
C71 C72 1.366(12) .
C72 C73 1.412(14) .
C73 C74 1.358(14) .
C74 N20 1.303(11) .
N1 N2 1.326(9) .
N4 N5 1.339(9) .
N7 N8 1.344(8) .
N10 N11 1.316(8) .
N13 N14 1.307(8) .
N16 N17 1.327(9) .
N19 Ag1 2.210(7) 2_565
N21 O10 1.207(11) .
N21 O9 1.209(11) .
N21 O11 1.259(13) .
N22 O13' 1.13(3) .
N22 O12 1.142(17) .
N22 O13 1.16(2) .
N22 O14 1.31(2) .
O1 Ag2 2.280(6) 2_565
O1 Ag1 2.410(7) 2_565
O2 Ag3 2.215(7) 2_565
O7 Ag6 2.419(7) 2_566
O13 O13' 1.26(4) .
O13' O14 1.56(3) .
O1W O1W' 1.18(3) .
O2W O2W' 1.23(4) .
