#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/64/4506424.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_4506424
loop_
_publ_author_name
'Dang, Dongbin'
'Zheng, Yanning'
'Bai, Yan'
'Guo, Xiangyang'
'Ma, Pengtao'
'Niu, Jingyang'
_publ_section_title
;
 Assembly of Polyoxometalate-Based Metal--Organic Frameworks with
 Silver(I)-Schiff Base Coordination Polymeric Chains as Building Blocks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3856
_journal_paper_doi               10.1021/cg300075a
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C33.25 H36.5 Ag2.5 N11 O43 P W12'
_chemical_formula_weight         3785.08
_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                90.988(4)
_cell_angle_beta                 95.278(3)
_cell_angle_gamma                92.213(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2253(7)
_cell_length_b                   15.6220(8)
_cell_length_c                   17.6383(9)
_cell_measurement_reflns_used    4381
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.17
_cell_volume                     3899.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0897
_diffrn_reflns_av_sigmaI/netI    0.1297
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35035
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    18.338
_exptl_absorpt_correction_T_max  0.2170
_exptl_absorpt_correction_T_min  0.1574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3355
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.119
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         13626
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0590
_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)+(0.0465P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                7056
_reflns_number_total             13626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300075a_si_002.cif
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C33.25 H36.50 Ag2.50 N11 O43 P W12'
_cod_database_code               4506424
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
P1 P -0.4096(2) -0.2018(2) -0.26442(18) 0.0104(7) Uani 1 1 d U . .
W1 W -0.57710(4) -0.03929(4) -0.29757(4) 0.03943(19) Uani 1 1 d . . .
W2 W -0.52402(4) -0.10620(4) -0.11517(4) 0.03954(19) Uani 1 1 d . . .
W3 W -0.65449(4) -0.23825(4) -0.24492(4) 0.03619(18) Uani 1 1 d . . .
W4 W -0.16573(4) -0.15239(4) -0.28198(4) 0.0427(2) Uani 1 1 d . . .
W5 W -0.24724(4) -0.36717(4) -0.22432(4) 0.03846(18) Uani 1 1 d . . .
W6 W -0.35063(4) -0.27413(4) -0.07668(4) 0.03918(19) Uani 1 1 d . . .
W7 W -0.54099(4) -0.33727(4) -0.40323(4) 0.03927(19) Uani 1 1 d . . .
W8 W -0.30678(4) -0.29617(4) -0.42101(4) 0.04153(19) Uani 1 1 d . . .
W9 W -0.46556(4) -0.13858(4) -0.45645(4) 0.04062(19) Uani 1 1 d . . .
W10 W -0.48156(4) -0.40699(4) -0.20619(4) 0.03452(17) Uani 1 1 d . . .
W11 W -0.26982(4) -0.05998(4) -0.13483(4) 0.0432(2) Uani 1 1 d . . .
W12 W -0.32417(4) 0.00493(4) -0.31761(4) 0.04029(19) Uani 1 1 d . . .
O1 O -0.6424(7) 0.0447(6) -0.3260(6) 0.051(3) Uani 1 1 d . . .
O2 O -0.5587(7) -0.0656(7) -0.0346(6) 0.048(3) Uani 1 1 d . . .
O3 O -0.7685(6) -0.2763(7) -0.2407(6) 0.050(3) Uani 1 1 d . . .
O4 O -0.0511(6) -0.1509(8) -0.3002(7) 0.066(4) Uani 1 1 d . . .
O5 O -0.1595(7) -0.4367(7) -0.2174(7) 0.056(3) Uani 1 1 d . . .
O6 O -0.3300(7) -0.2898(7) 0.0181(6) 0.046(3) Uani 1 1 d . . .
O7 O -0.6120(8) -0.4128(7) -0.4504(6) 0.057(4) Uani 1 1 d . . .
O8 O -0.2343(7) -0.3416(8) -0.4807(5) 0.055(3) Uani 1 1 d . . .
O9 O -0.4914(8) -0.0878(7) -0.5386(6) 0.053(3) Uani 1 1 d . . .
O10 O -0.5364(6) -0.5015(6) -0.1908(6) 0.047(3) Uani 1 1 d . . .
O11 O -0.2188(8) -0.0007(8) -0.0621(7) 0.066(4) Uani 1 1 d . . .
O12 O -0.3053(7) 0.1047(6) -0.3545(6) 0.050(3) Uani 1 1 d . . .
O13 O -0.6714(6) -0.1296(7) -0.2871(6) 0.051(3) Uani 1 1 d . . .
O14 O -0.5495(6) -0.0939(6) -0.3901(5) 0.039(3) Uani 1 1 d . . .
O15 O -0.4504(6) 0.0088(6) -0.2936(6) 0.044(3) Uani 1 1 d . . .
O16 O -0.6301(6) -0.1791(6) -0.1485(6) 0.042(3) Uani 1 1 d . . .
O17 O -0.4593(6) -0.2048(7) -0.0821(5) 0.042(3) Uani 1 1 d . . .
O18 O -0.4006(7) -0.0546(6) -0.1229(6) 0.047(3) Uani 1 1 d . . .
O19 O -0.5828(5) -0.3306(7) -0.2040(5) 0.037(3) Uani 1 1 d . . .
O20 O -0.6215(6) -0.2819(7) -0.3372(5) 0.042(3) Uani 1 1 d . . .
O21 O -0.2056(6) -0.0473(6) -0.3228(6) 0.045(3) Uani 1 1 d . . .
O22 O -0.1612(6) -0.0952(7) -0.1846(6) 0.048(3) Uani 1 1 d . . .
O23 O -0.1828(6) -0.2578(7) -0.2332(6) 0.053(3) Uani 1 1 d . . .
O24 O -0.3584(6) -0.4442(6) -0.2180(5) 0.030(3) Uani 1 1 d . . .
O25 O -0.2835(6) -0.3601(6) -0.3316(5) 0.037(3) Uani 1 1 d . . .
O26 O -0.2572(6) -0.3391(7) -0.1194(6) 0.049(3) Uani 1 1 d . . .
O27 O -0.2813(6) -0.1725(7) -0.0914(6) 0.052(3) Uani 1 1 d . . .
O28 O -0.4352(6) -0.3711(7) -0.1053(6) 0.051(3) Uani 1 1 d . . .
O29 O -0.5460(7) -0.2406(7) -0.4661(6) 0.047(3) Uani 1 1 d . . .
O30 O -0.4217(7) -0.3629(7) -0.4387(6) 0.053(3) Uani 1 1 d . . .
O31 O -0.5017(6) -0.3983(6) -0.3133(5) 0.037(3) Uani 1 1 d . . .
O32 O -0.3658(6) -0.2114(7) -0.4805(5) 0.044(3) Uani 1 1 d . . .
O33 O -0.2241(7) -0.2104(7) -0.3710(5) 0.048(3) Uani 1 1 d . . .
O34 O -0.3724(6) -0.0618(7) -0.4048(5) 0.040(3) Uani 1 1 d . . .
O35 O -0.2863(7) 0.0237(6) -0.2122(6) 0.048(3) Uani 1 1 d . . .
O36 O -0.5725(6) -0.0268(7) -0.1889(6) 0.049(3) Uani 1 1 d . . .
O37 O -0.4986(5) -0.1633(5) -0.2410(5) 0.029(2) Uani 1 1 d U . .
O38 O -0.3860(6) -0.2759(6) -0.2157(5) 0.032(3) Uani 1 1 d . . .
O39 O -0.4224(6) -0.2307(6) -0.3460(5) 0.032(3) Uani 1 1 d . . .
O40 O -0.3307(6) -0.1347(6) -0.2552(5) 0.035(3) Uani 1 1 d . . .
Ag1 Ag -0.62884(7) 0.35336(9) 0.84520(8) 0.0545(4) Uani 1 1 d . . .
N1 N -0.4929(8) 0.2928(8) 0.8564(8) 0.045(4) Uani 1 1 d . . .
N2 N -0.1664(8) 0.3077(9) 0.8308(7) 0.048(3) Uani 1 1 d U . .
N3 N -0.0932(8) 0.3677(8) 0.8133(9) 0.061(5) Uani 1 1 d . . .
N4 N 0.2370(8) 0.4165(9) 0.8298(8) 0.059(4) Uani 1 1 d U . .
C1 C -0.4172(8) 0.3299(9) 0.8370(7) 0.026(3) Uani 1 1 d U . .
H1A H -0.4191 0.3865 0.8214 0.031 Uiso 1 1 calc R . .
C2 C -0.4929(11) 0.2093(12) 0.8764(10) 0.066(6) Uani 1 1 d . . .
H2A H -0.5479 0.1843 0.8925 0.079 Uiso 1 1 calc R . .
C3 C -0.4141(10) 0.1594(10) 0.8740(12) 0.067(6) Uani 1 1 d . . .
H3A H -0.4178 0.1007 0.8819 0.080 Uiso 1 1 calc R . .
C4 C -0.3267(10) 0.2023(10) 0.8590(9) 0.049(5) Uani 1 1 d . . .
H4A H -0.2700 0.1743 0.8628 0.059 Uiso 1 1 calc R . .
C5 C -0.3312(9) 0.2878(10) 0.8385(9) 0.039(4) Uani 1 1 d U . .
C6 C -0.2461(9) 0.3411(11) 0.8204(9) 0.047(5) Uani 1 1 d . . .
H6A H -0.2519 0.3964 0.8023 0.056 Uiso 1 1 calc R . .
C7 C -0.0131(9) 0.3458(11) 0.8378(10) 0.052(5) Uani 1 1 d . . .
H7A H -0.0051 0.2945 0.8631 0.062 Uiso 1 1 calc R . .
C8 C 0.0699(8) 0.4037(10) 0.8258(8) 0.032(4) Uani 1 1 d . . .
C9 C 0.0602(9) 0.4848(10) 0.8018(10) 0.048(5) Uani 1 1 d . . .
H9A H 0.0007 0.5064 0.7898 0.058 Uiso 1 1 calc R . .
C10 C 0.1406(11) 0.5345(11) 0.7955(9) 0.051(5) Uani 1 1 d . . .
H10A H 0.1361 0.5920 0.7833 0.061 Uiso 1 1 calc R . .
C11 C 0.2320(11) 0.4977(13) 0.8077(9) 0.061(5) Uani 1 1 d U . .
H11A H 0.2866 0.5300 0.8003 0.073 Uiso 1 1 calc R . .
C12 C 0.1613(10) 0.3682(11) 0.8386(9) 0.047(4) Uani 1 1 d U . .
H12A H 0.1669 0.3115 0.8530 0.056 Uiso 1 1 calc R . .
Ag2 Ag -0.71774(9) 0.42160(14) 0.61746(10) 0.0579(6) Uani 0.75 1 d P . .
Ag3 Ag -0.2367(3) 0.2490(3) 0.5652(3) 0.0630(17) Uani 0.25 1 d P . .
N5 N -0.5821(9) 0.3609(9) 0.6377(8) 0.053(4) Uani 1 1 d . . .
N6 N -0.2508(8) 0.3880(10) 0.6197(9) 0.065(5) Uani 1 1 d . B .
N7 N -0.1815(8) 0.4491(10) 0.6081(7) 0.056(5) Uani 1 1 d . . .
N8 N 0.1496(9) 0.4825(12) 0.6088(8) 0.075(6) Uani 1 1 d . . .
C13 C -0.5035(10) 0.3997(10) 0.6253(9) 0.048(5) Uani 1 1 d . . .
H13A H -0.5064 0.4562 0.6100 0.058 Uiso 1 1 calc R . .
C14 C -0.5783(12) 0.2783(12) 0.6600(10) 0.060(6) Uani 1 1 d . . .
H14A H -0.6329 0.2503 0.6737 0.073 Uiso 1 1 calc R . .
C15 C -0.4942(14) 0.2339(12) 0.6629(10) 0.069(6) Uani 1 1 d . . .
H15A H -0.4948 0.1753 0.6716 0.083 Uiso 1 1 calc R . .
C16 C -0.4104(12) 0.2782(10) 0.6529(10) 0.053(5) Uani 1 1 d . . .
H16A H -0.3532 0.2513 0.6593 0.064 Uiso 1 1 calc R . .
C17 C -0.4134(10) 0.3640(10) 0.6329(8) 0.037(4) Uani 1 1 d . B .
C18 C -0.3291(10) 0.4199(10) 0.6214(8) 0.038(4) Uani 1 1 d . . .
H18A H -0.3350 0.4785 0.6156 0.046 Uiso 1 1 calc R B .
C19 C -0.0985(11) 0.4202(14) 0.6168(11) 0.070(6) Uani 1 1 d . B .
H19A H -0.0903 0.3625 0.6266 0.084 Uiso 1 1 calc R . .
C20 C -0.0150(11) 0.4793(5) 0.6112(10) 0.063(5) Uani 1 1 d DU . .
C21 C -0.0214(7) 0.5669(6) 0.5990(10) 0.084(6) Uani 1 1 d DU B .
H21A H -0.0796 0.5923 0.5955 0.101 Uiso 1 1 calc R . .
C22 C 0.0618(9) 0.6159(12) 0.5923(13) 0.112(5) Uani 1 1 d DU . .
H22A H 0.0598 0.6745 0.5844 0.134 Uiso 1 1 calc R B .
C23 C 0.1532(15) 0.5727(19) 0.5981(15) 0.122(11) Uani 1 1 d . B .
H23A H 0.2101 0.6031 0.5949 0.147 Uiso 1 1 calc R . .
C24 C 0.0727(10) 0.4445(12) 0.6119(9) 0.051(5) Uani 1 1 d . B .
H24A H 0.0738 0.3852 0.6152 0.061 Uiso 1 1 calc R . .
Ag4 Ag -0.5000 -0.5000 0.0000 0.0521(6) Uani 1 2 d S . .
N9 N -0.6301(7) -0.4372(9) -0.0079(7) 0.043(4) Uani 1 1 d . . .
N10 N -0.9630(7) -0.4698(8) -0.0079(7) 0.043(4) Uani 1 1 d . . .
C25 C -0.7107(9) -0.4826(9) 0.0096(9) 0.039(4) Uani 1 1 d . . .
H25A H -0.7066 -0.5381 0.0276 0.046 Uiso 1 1 calc R . .
C26 C -0.6382(9) -0.3543(9) -0.0313(8) 0.033(4) Uani 1 1 d . . .
H26A H -0.5845 -0.3237 -0.0437 0.039 Uiso 1 1 calc R . .
C27 C -0.7236(9) -0.3148(11) -0.0370(8) 0.044(5) Uani 1 1 d . . .
H27A H -0.7270 -0.2577 -0.0506 0.052 Uiso 1 1 calc R . .
C28 C -0.8032(11) -0.3612(11) -0.0221(8) 0.051(5) Uani 1 1 d . . .
H28A H -0.8616 -0.3359 -0.0271 0.061 Uiso 1 1 calc R . .
C29 C -0.7973(9) -0.4447(9) 0.0002(8) 0.032(4) Uani 1 1 d . . .
C30 C -0.8828(10) -0.4974(11) 0.0125(10) 0.052(5) Uani 1 1 d . . .
H30A H -0.8774 -0.5505 0.0352 0.062 Uiso 1 1 calc R . .
N11 N -0.0167(7) 0.2057(6) 0.0635(5) 0.069(5) Uiso 0.50 1 d PDU . .
N12 N -0.1396(7) -0.1528(5) 0.4668(7) 0.086(6) Uiso 0.50 1 d PDU . .
C31 C 0.0604(8) 0.2570(11) 0.0384(6) 0.068(6) Uiso 0.50 1 d PDU . .
H31A H 0.0881 0.3027 0.0680 0.081 Uiso 0.50 1 calc PR . .
C32 C -0.044(3) 0.1263(9) 0.0225(15) 0.105(11) Uiso 0.50 1 d PDU . .
H32A H 0.0119 0.0951 0.0154 0.158 Uiso 0.50 1 calc PR . .
H32B H -0.0755 0.1385 -0.0262 0.158 Uiso 0.50 1 calc PR . .
H32C H -0.0851 0.0925 0.0512 0.158 Uiso 0.50 1 calc PR . .
C33 C -0.0488(16) 0.211(3) 0.1387(7) 0.075(9) Uiso 0.50 1 d PDU . .
H33A H -0.0310 0.2668 0.1610 0.112 Uiso 0.50 1 calc PR . .
H33B H -0.0205 0.1679 0.1700 0.112 Uiso 0.50 1 calc PR . .
H33C H -0.1163 0.2033 0.1351 0.112 Uiso 0.50 1 calc PR . .
O43 O 0.0887(15) 0.2380(17) -0.0243(8) 0.084(7) Uiso 0.50 1 d PDU . .
C36 C -0.1742(15) -0.0698(8) 0.4862(17) 0.060(8) Uiso 0.50 1 d PDU A 1
H36A H -0.2332 -0.0775 0.5081 0.090 Uiso 0.50 1 calc PR A 1
H36B H -0.1834 -0.0365 0.4411 0.090 Uiso 0.50 1 calc PR A 1
H36C H -0.1290 -0.0404 0.5223 0.090 Uiso 0.50 1 calc PR A 1
C35 C -0.0536(10) -0.1955(16) 0.492(2) 0.109(11) Uiso 0.50 1 d PDU A 1
H35A H -0.0695 -0.2515 0.5095 0.163 Uiso 0.50 1 calc PR A 1
H35B H -0.0189 -0.1625 0.5321 0.163 Uiso 0.50 1 calc PR A 1
H35C H -0.0156 -0.2008 0.4497 0.163 Uiso 0.50 1 calc PR A 1
C34 C -0.173(2) -0.2096(7) 0.4035(7) 0.082(6) Uiso 0.50 1 d PDU A 1
H34A H -0.2291 -0.1831 0.3886 0.098 Uiso 0.50 1 calc PR A 1
O44 O -0.1801(17) -0.2689(9) 0.3549(9) 0.075(7) Uiso 0.50 1 d PDU A 1
O42 O -0.220(2) 0.169(2) 0.472(2) 0.034(10) Uiso 0.25 1 d P B 2
H42A H -0.2162 0.1979 0.4270 0.041 Uiso 0.25 1 calc PR B 2
C38 C -0.215(4) 0.085(4) 0.466(4) 0.051(18) Uiso 0.25 1 d P B 2
H38A H -0.2613 0.0578 0.4951 0.077 Uiso 0.25 1 calc PR B 2
H38B H -0.1531 0.0688 0.4856 0.077 Uiso 0.25 1 calc PR B 2
H38C H -0.2267 0.0675 0.4138 0.077 Uiso 0.25 1 calc PR B 2
O1W O -0.2708(19) -0.2020(19) 0.2090(16) 0.092(9) Uiso 0.50 1 d P C 1
O3W O -0.246(3) -0.094(3) 0.109(3) 0.076(15) Uiso 0.25 1 d P D 2
O2W O -0.238(4) -0.128(4) 0.202(3) 0.089(17) Uiso 0.25 1 d P E 3
O4W O -0.094(3) 0.184(3) 0.649(2) 0.052(12) Uiso 0.25 1 d P . .
O5W O -0.055(4) 0.115(4) 0.741(3) 0.086(17) Uiso 0.25 1 d P . .
O6W O -0.212(3) -0.070(3) 0.165(2) 0.045(11) Uiso 0.25 1 d P F 4
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O38 P1 O39 109.5(5) . .
O38 P1 O40 110.1(5) . .
O39 P1 O40 108.3(5) . .
O38 P1 O37 109.4(5) . .
O39 P1 O37 110.7(5) . .
O40 P1 O37 108.8(5) . .
O1 W1 O14 104.5(5) . .
O1 W1 O36 101.3(5) . .
O14 W1 O36 154.2(4) . .
O1 W1 O15 102.3(4) . .
O14 W1 O15 85.5(4) . .
O36 W1 O15 89.3(4) . .
O1 W1 O13 103.1(4) . .
O14 W1 O13 88.4(4) . .
O36 W1 O13 85.6(4) . .
O15 W1 O13 154.6(4) . .
O1 W1 O37 171.3(4) . .
O14 W1 O37 82.4(4) . .
O36 W1 O37 71.9(4) . .
O15 W1 O37 83.4(3) . .
O13 W1 O37 71.4(3) . .
O2 W2 O16 100.8(4) . .
O2 W2 O17 103.1(5) . .
O16 W2 O17 88.4(4) . .
O2 W2 O36 102.0(5) . .
O16 W2 O36 86.8(4) . .
O17 W2 O36 154.9(4) . .
O2 W2 O18 105.0(5) . .
O16 W2 O18 154.2(4) . .
O17 W2 O18 85.7(4) . .
O36 W2 O18 88.0(4) . .
O2 W2 O37 171.1(4) . .
O16 W2 O37 72.4(4) . .
O17 W2 O37 82.8(4) . .
O36 W2 O37 72.3(4) . .
O18 W2 O37 81.9(4) . .
O3 W3 O20 104.0(5) . .
O3 W3 O13 102.4(5) . .
O20 W3 O13 91.0(5) . .
O3 W3 O19 102.4(4) . .
O20 W3 O19 83.0(4) . .
O13 W3 O19 155.3(4) . .
O3 W3 O16 101.4(4) . .
O20 W3 O16 154.4(4) . .
O13 W3 O16 86.4(4) . .
O19 W3 O16 88.7(4) . .
O3 W3 O37 171.0(4) . .
O20 W3 O37 83.3(3) . .
O13 W3 O37 72.0(3) . .
O19 W3 O37 83.5(3) . .
O16 W3 O37 71.6(3) . .
O4 W4 O23 103.6(5) . .
O4 W4 O21 101.9(5) . .
O23 W4 O21 154.5(4) . .
O4 W4 O33 100.8(5) . .
O23 W4 O33 85.5(5) . .
O21 W4 O33 89.3(4) . .
O4 W4 O22 103.1(5) . .
O23 W4 O22 88.8(5) . .
O21 W4 O22 85.8(4) . .
O33 W4 O22 156.1(4) . .
O4 W4 O40 172.7(5) . .
O23 W4 O40 82.9(3) . .
O21 W4 O40 71.7(3) . .
O33 W4 O40 82.7(4) . .
O22 W4 O40 73.5(3) . .
O5 W5 O26 101.3(5) . .
O5 W5 O25 104.9(5) . .
O26 W5 O25 153.7(4) . .
O5 W5 O23 103.8(4) . .
O26 W5 O23 88.3(5) . .
O25 W5 O23 86.1(4) . .
O5 W5 O24 101.4(4) . .
O26 W5 O24 86.5(4) . .
O25 W5 O24 87.8(4) . .
O23 W5 O24 154.8(4) . .
O5 W5 O38 170.6(4) . .
O26 W5 O38 71.4(3) . .
O25 W5 O38 82.4(3) . .
O23 W5 O38 82.3(3) . .
O24 W5 O38 72.6(3) . .
O6 W6 O27 103.4(5) . .
O6 W6 O26 103.5(5) . .
O27 W6 O26 90.5(4) . .
O6 W6 O17 102.4(4) . .
O27 W6 O17 86.0(4) . .
O26 W6 O17 154.0(4) . .
O6 W6 O28 100.2(5) . .
O27 W6 O28 156.3(4) . .
O26 W6 O28 85.3(4) . .
O17 W6 O28 87.6(4) . .
O6 W6 O38 171.0(4) . .
O27 W6 O38 84.9(4) . .
O26 W6 O38 72.4(4) . .
O17 W6 O38 81.6(3) . .
O28 W6 O38 71.6(4) . .
O7 W7 O29 105.3(5) . .
O7 W7 O31 100.1(5) . .
O29 W7 O31 154.6(4) . .
O7 W7 O30 100.9(5) . .
O29 W7 O30 89.3(4) . .
O31 W7 O30 86.9(4) . .
O7 W7 O20 104.2(5) . .
O29 W7 O20 89.3(4) . .
O31 W7 O20 83.4(4) . .
O30 W7 O20 154.3(4) . .
O7 W7 O39 172.6(4) . .
O29 W7 O39 72.9(4) . .
O31 W7 O39 82.0(3) . .
O30 W7 O39 72.1(4) . .
O20 W7 O39 83.0(3) . .
O8 W8 O32 103.4(5) . .
O8 W8 O25 102.1(5) . .
O32 W8 O25 154.4(4) . .
O8 W8 O33 101.1(5) . .
O32 W8 O33 89.5(4) . .
O25 W8 O33 86.0(4) . .
O8 W8 O30 103.8(5) . .
O32 W8 O30 87.2(4) . .
O25 W8 O30 86.4(4) . .
O33 W8 O30 155.0(4) . .
O8 W8 O39 174.4(4) . .
O32 W8 O39 72.4(4) . .
O25 W8 O39 82.1(4) . .
O33 W8 O39 82.8(4) . .
O30 W8 O39 72.6(4) . .
O9 W9 O14 104.1(5) . .
O9 W9 O34 101.8(5) . .
O14 W9 O34 85.8(4) . .
O9 W9 O29 104.0(5) . .
O14 W9 O29 87.6(4) . .
O34 W9 O29 154.2(4) . .
O9 W9 O32 102.8(5) . .
O14 W9 O32 153.1(4) . .
O34 W9 O32 88.7(4) . .
O29 W9 O32 86.0(4) . .
O9 W9 O39 172.1(4) . .
O14 W9 O39 82.5(4) . .
O34 W9 O39 82.7(4) . .
O29 W9 O39 71.7(4) . .
O32 W9 O39 70.7(4) . .
O10 W10 O31 102.3(5) . .
O10 W10 O24 99.8(4) . .
O31 W10 O24 88.8(4) . .
O10 W10 O28 101.7(5) . .
O31 W10 O28 156.0(4) . .
O24 W10 O28 87.1(4) . .
O10 W10 O19 101.5(4) . .
O31 W10 O19 85.0(4) . .
O24 W10 O19 158.6(4) . .
O28 W10 O19 90.2(4) . .
O10 W10 O38 172.4(4) . .
O31 W10 O38 83.5(3) . .
O24 W10 O38 75.2(3) . .
O28 W10 O38 72.5(4) . .
O19 W10 O38 83.7(3) . .
O11 W11 O18 103.5(5) . .
O11 W11 O35 101.4(5) . .
O18 W11 O35 88.1(4) . .
O11 W11 O27 102.8(5) . .
O18 W11 O27 84.9(4) . .
O35 W11 O27 155.8(4) . .
O11 W11 O22 101.7(5) . .
O18 W11 O22 154.8(4) . .
O35 W11 O22 86.7(4) . .
O27 W11 O22 89.9(4) . .
O11 W11 O40 171.2(4) . .
O18 W11 O40 82.1(4) . .
O35 W11 O40 71.8(4) . .
O27 W11 O40 84.2(4) . .
O22 W11 O40 72.9(3) . .
O12 W12 O15 102.2(4) . .
O12 W12 O34 102.9(5) . .
O15 W12 O34 86.4(4) . .
O12 W12 O35 102.4(5) . .
O15 W12 O35 87.8(4) . .
O34 W12 O35 154.7(4) . .
O12 W12 O21 103.3(4) . .
O15 W12 O21 154.5(4) . .
O34 W12 O21 88.6(4) . .
O35 W12 O21 86.2(4) . .
O12 W12 O40 172.4(4) . .
O15 W12 O40 83.2(3) . .
O34 W12 O40 82.6(4) . .
O35 W12 O40 72.2(4) . .
O21 W12 O40 71.4(4) . .
W3 O13 W1 128.2(5) . .
W9 O14 W1 152.8(5) . .
W12 O15 W1 151.3(6) . .
W2 O16 W3 127.3(5) . .
W2 O17 W6 151.5(5) . .
W11 O18 W2 152.6(6) . .
W10 O19 W3 151.7(5) . .
W3 O20 W7 155.3(5) . .
W4 O21 W12 128.6(5) . .
W4 O22 W11 125.5(5) . .
W4 O23 W5 151.8(6) . .
W10 O24 W5 124.4(5) . .
W8 O25 W5 151.4(5) . .
W6 O26 W5 128.2(5) . .
W6 O27 W11 151.2(6) . .
W10 O28 W6 126.7(5) . .
W7 O29 W9 127.7(5) . .
W8 O30 W7 126.7(6) . .
W10 O31 W7 151.8(6) . .
W8 O32 W9 128.8(5) . .
W8 O33 W4 152.4(6) . .
W12 O34 W9 151.2(5) . .
W12 O35 W11 127.9(5) . .
W2 O36 W1 126.9(6) . .
P1 O37 W2 126.7(5) . .
P1 O37 W1 126.6(5) . .
W2 O37 W1 88.8(3) . .
P1 O37 W3 125.4(5) . .
W2 O37 W3 88.5(3) . .
W1 O37 W3 88.4(3) . .
P1 O38 W10 126.8(5) . .
P1 O38 W6 127.1(5) . .
W10 O38 W6 89.1(3) . .
P1 O38 W5 125.6(5) . .
W10 O38 W5 87.7(3) . .
W6 O38 W5 87.9(3) . .
P1 O39 W8 128.0(5) . .
P1 O39 W7 126.4(5) . .
W8 O39 W7 88.2(3) . .
P1 O39 W9 125.7(5) . .
W8 O39 W9 88.2(3) . .
W7 O39 W9 87.5(3) . .
P1 O40 W4 126.7(5) . .
P1 O40 W12 127.3(5) . .
W4 O40 W12 88.2(3) . .
P1 O40 W11 125.9(5) . .
W4 O40 W11 88.0(3) . .
W12 O40 W11 87.9(3) . .
N4 Ag1 N1 177.6(5) 1_455 .
C1 N1 C2 120.0(13) . .
C1 N1 Ag1 122.4(10) . .
C2 N1 Ag1 117.1(10) . .
C6 N2 N3 110.1(13) . .
C7 N3 N2 112.6(13) . .
C12 N4 C11 122.2(14) . .
C12 N4 Ag1 115.9(11) . 1_655
C11 N4 Ag1 121.7(10) . 1_655
N1 C1 C5 122.0(14) . .
N1 C1 H1A 119.0 . .
C5 C1 H1A 119.0 . .
N1 C2 C3 122.8(15) . .
N1 C2 H2A 118.6 . .
C3 C2 H2A 118.6 . .
C2 C3 C4 117.4(15) . .
C2 C3 H3A 121.3 . .
C4 C3 H3A 121.3 . .
C5 C4 C3 116.7(14) . .
C5 C4 H4A 121.7 . .
C3 C4 H4A 121.7 . .
C4 C5 C1 120.5(13) . .
C4 C5 C6 123.0(13) . .
C1 C5 C6 116.5(14) . .
N2 C6 C5 117.4(15) . .
N2 C6 H6A 121.3 . .
C5 C6 H6A 121.3 . .
N3 C7 C8 118.5(15) . .
N3 C7 H7A 120.7 . .
C8 C7 H7A 120.7 . .
C9 C8 C12 121.0(13) . .
C9 C8 C7 122.2(12) . .
C12 C8 C7 116.7(14) . .
C8 C9 C10 118.1(13) . .
C8 C9 H9A 121.0 . .
C10 C9 H9A 121.0 . .
C9 C10 C11 120.1(15) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
N4 C11 C10 118.9(15) . .
N4 C11 H11A 120.5 . .
C10 C11 H11A 120.5 . .
N4 C12 C8 119.4(15) . .
N4 C12 H12A 120.3 . .
C8 C12 H12A 120.3 . .
N8 Ag2 N5 174.7(5) 1_455 .
O42 Ag3 N6 150.9(11) . .
C13 N5 C14 117.2(14) . .
C13 N5 Ag2 122.1(11) . .
C14 N5 Ag2 120.6(10) . .
C18 N6 N7 111.6(14) . .
C18 N6 Ag3 121.0(11) . .
N7 N6 Ag3 117.4(10) . .
C19 N7 N6 112.7(16) . .
C24 N8 C23 119.5(17) . .
C24 N8 Ag2 124.3(15) . 1_655
C23 N8 Ag2 116.3(12) . 1_655
N5 C13 C17 126.0(15) . .
N5 C13 H13A 117.0 . .
C17 C13 H13A 117.0 . .
N5 C14 C15 121.8(16) . .
N5 C14 H14A 119.1 . .
C15 C14 H14A 119.1 . .
C16 C15 C14 119.3(17) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C15 C16 C17 118.7(16) . .
C15 C16 H16A 120.6 . .
C17 C16 H16A 120.6 . .
C16 C17 C13 116.5(14) . .
C16 C17 C18 124.6(13) . .
C13 C17 C18 118.8(14) . .
N6 C18 C17 119.8(15) . .
N6 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
N7 C19 C20 119.6(18) . .
N7 C19 H19A 120.2 . .
C20 C19 H19A 120.2 . .
C24 C20 C21 118.1(13) . .
C24 C20 C19 118.1(12) . .
C21 C20 C19 123.6(13) . .
C20 C21 C22 118.6(13) . .
C20 C21 H21A 120.7 . .
C22 C21 H21A 120.7 . .
C21 C22 C23 118.8(18) . .
C21 C22 H22A 120.6 . .
C23 C22 H22A 120.6 . .
N8 C23 C22 117.0(18) . .
N8 C23 H23A 121.5 . .
C22 C23 H23A 121.5 . .
N8 C24 C20 127.9(18) . .
N8 C24 H24A 116.1 . .
C20 C24 H24A 116.1 . .
N9 Ag4 N9 180.0(3) . 2_445
C26 N9 C25 118.7(11) . .
C26 N9 Ag4 122.7(8) . .
C25 N9 Ag4 118.5(10) . .
C30 N10 N10 111.3(15) . 2_345
C29 C25 N9 119.4(13) . .
C29 C25 H25A 120.3 . .
N9 C25 H25A 120.3 . .
N9 C26 C27 121.9(12) . .
N9 C26 H26A 119.0 . .
C27 C26 H26A 119.0 . .
C28 C27 C26 118.9(15) . .
C28 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
C27 C28 C29 120.3(15) . .
C27 C28 H28A 119.9 . .
C29 C28 H28A 119.9 . .
C28 C29 C25 120.6(13) . .
C28 C29 C30 121.2(13) . .
C25 C29 C30 118.1(13) . .
N10 C30 C29 119.4(15) . .
N10 C30 H30A 120.3 . .
C29 C30 H30A 120.3 . .
C31 N11 C33 124.4(15) . .
C31 N11 C32 117.9(17) . .
C33 N11 C32 115(2) . .
C34 N12 C36 128.1(16) . .
C34 N12 C35 98.6(19) . .
C36 N12 C35 132.2(18) . .
O43 C31 N11 117.7(15) . .
O43 C31 H31A 121.2 . .
N11 C31 H31A 121.2 . .
N11 C32 H32A 109.5 . .
N11 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N11 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N11 C33 H33A 109.5 . .
N11 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N11 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N12 C36 H36A 109.5 . .
N12 C36 H36B 109.5 . .
N12 C36 H36C 109.5 . .
N12 C35 H35A 109.5 . .
N12 C35 H35B 109.5 . .
N12 C35 H35C 109.5 . .
O44 C34 N12 163(3) . .
O44 C34 H34A 98.4 . .
N12 C34 H34A 98.4 . .
C38 O42 Ag3 132(4) . .
C38 O42 H42A 114.2 . .
Ag3 O42 H42A 114.2 . .
O42 C38 H38A 109.5 . .
O42 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O42 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O38 1.484(10) .
P1 O39 1.494(10) .
P1 O40 1.502(9) .
P1 O37 1.510(9) .
W1 O1 1.693(10) .
W1 O14 1.908(10) .
W1 O36 1.917(11) .
W1 O15 1.921(9) .
W1 O13 1.932(10) .
W1 O37 2.455(9) .
W2 O2 1.670(10) .
W2 O16 1.898(9) .
W2 O17 1.899(10) .
W2 O36 1.914(11) .
W2 O18 1.921(9) .
W2 O37 2.441(9) .
W3 O3 1.714(9) .
W3 O20 1.861(10) .
W3 O13 1.879(11) .
W3 O19 1.913(10) .
W3 O16 1.918(10) .
W3 O37 2.462(8) .
W4 O4 1.690(9) .
W4 O23 1.889(10) .
W4 O21 1.890(10) .
W4 O33 1.906(10) .
W4 O22 1.917(10) .
W4 O40 2.460(8) .
W5 O5 1.684(10) .
W5 O26 1.913(11) .
W5 O25 1.920(9) .
W5 O23 1.923(10) .
W5 O24 1.962(8) .
W5 O38 2.493(9) .
W6 O6 1.694(10) .
W6 O27 1.871(10) .
W6 O26 1.905(10) .
W6 O17 1.917(10) .
W6 O28 1.929(10) .
W6 O38 2.457(9) .
W7 O7 1.681(10) .
W7 O29 1.888(10) .
W7 O31 1.915(9) .
W7 O30 1.916(10) .
W7 O20 1.924(10) .
W7 O39 2.459(9) .
W8 O8 1.704(10) .
W8 O32 1.879(10) .
W8 O25 1.892(9) .
W8 O33 1.898(10) .
W8 O30 1.902(10) .
W8 O39 2.446(9) .
W9 O9 1.682(10) .
W9 O14 1.891(10) .
W9 O34 1.908(9) .
W9 O29 1.922(10) .
W9 O32 1.926(10) .
W9 O39 2.487(9) .
W10 O10 1.680(9) .
W10 O31 1.893(9) .
W10 O24 1.895(8) .
W10 O28 1.907(11) .
W10 O19 1.908(9) .
W10 O38 2.431(9) .
W11 O11 1.663(11) .
W11 O18 1.896(10) .
W11 O35 1.910(10) .
W11 O27 1.937(11) .
W11 O22 1.939(10) .
W11 O40 2.474(9) .
W12 O12 1.720(10) .
W12 O15 1.886(9) .
W12 O34 1.902(9) .
W12 O35 1.903(11) .
W12 O21 1.911(9) .
W12 O40 2.462(9) .
Ag1 N4 2.179(12) 1_455
Ag1 N1 2.180(11) .
N1 C1 1.280(16) .
N1 C2 1.36(2) .
N2 C6 1.267(18) .
N2 N3 1.433(16) .
N3 C7 1.243(18) .
N4 C12 1.313(19) .
N4 C11 1.34(2) .
N4 Ag1 2.179(12) 1_655
C1 C5 1.410(18) .
C1 H1A 0.9300 .
C2 C3 1.39(2) .
C2 H2A 0.9300 .
C3 C4 1.44(2) .
C3 H3A 0.9300 .
C4 C5 1.39(2) .
C4 H4A 0.9300 .
C5 C6 1.504(19) .
C6 H6A 0.9300 .
C7 C8 1.492(19) .
C7 H7A 0.9300 .
C8 C9 1.35(2) .
C8 C12 1.434(19) .
C9 C10 1.37(2) .
C9 H9A 0.9300 .
C10 C11 1.44(2) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
Ag2 N8 2.140(14) 1_455
Ag2 N5 2.185(13) .
Ag3 O42 2.07(4) .
Ag3 N6 2.383(16) .
N5 C13 1.288(18) .
N5 C14 1.36(2) .
N6 C18 1.241(18) .
N6 N7 1.376(18) .
N7 C19 1.28(2) .
N8 C24 1.23(2) .
N8 C23 1.42(3) .
N8 Ag2 2.140(14) 1_655
C13 C17 1.41(2) .
C13 H13A 0.9300 .
C14 C15 1.40(2) .
C14 H14A 0.9300 .
C15 C16 1.38(2) .
C15 H15A 0.9300 .
C16 C17 1.39(2) .
C16 H16A 0.9300 .
C17 C18 1.49(2) .
C18 H18A 0.9300 .
C19 C20 1.49(2) .
C19 H19A 0.9300 .
C20 C24 1.38(2) .
C20 C21 1.394(8) .
C21 C22 1.399(9) .
C21 H21A 0.9300 .
C22 C23 1.48(3) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
Ag4 N9 2.123(12) .
Ag4 N9 2.123(11) 2_445
N9 C26 1.372(18) .
N9 C25 1.386(16) .
N10 C30 1.258(18) .
N10 N10 1.44(2) 2_345
C25 C29 1.386(18) .
C25 H25A 0.9300 .
C26 C27 1.380(19) .
C26 H26A 0.9300 .
C27 C28 1.37(2) .
C27 H27A 0.9300 .
C28 C29 1.37(2) .
C28 H28A 0.9300 .
C29 C30 1.478(19) .
C30 H30A 0.9300 .
N11 C31 1.441(9) .
N11 C33 1.445(9) .
N11 C32 1.445(10) .
N12 C34 1.447(9) .
N12 C36 1.452(9) .
N12 C35 1.452(10) .
C31 O43 1.246(9) .
C31 H31A 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C34 O44 1.246(9) .
C34 H34A 0.9300 .
O42 C38 1.33(7) .
O42 H42A 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
