#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:48:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180097 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/43/7054344.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_7054344
loop_
_publ_author_name
'Kulikov, Vladislav'
'Meyer, Gerd'
_publ_section_title
;
 Organoamine silver(i) decatungstate structures: remarkable
 chemoselectivity and the exploration of the intramolecular redox reaction
 upon thermolysis
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3408
_journal_paper_doi               10.1039/C4NJ00172A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         '4(C21 H18 N6 O2 Ag), W10 O32, C7 H5 N'
_chemical_formula_sum            'C91 H77 Ag4 N25 O40 W10'
_chemical_formula_weight         4430.76
_chemical_melting_point          ?
_chemical_name_common
;
Tetrakis(dibenzonitriletheobrominesilver(I))decatungstate
benzonitrile
;
_chemical_name_systematic
; 
Tetrakis(dibenzonitriletheobrominesilver(I))di-mu5-oxo-icosa-
mu-oxo-decaoxodecatungstate benzonitrile 
;
_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                97.929(3)
_cell_angle_beta                 93.069(3)
_cell_angle_gamma                110.612(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7971(5)
_cell_length_b                   14.5000(6)
_cell_length_c                   20.1073(8)
_cell_measurement_reflns_used    'not measured'
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      1.69
_cell_volume                     2900.5(2)
_computing_cell_refinement       'X-Area, (Stoe, 2001)'
_computing_data_collection       'X-Area, (Stoe, 2001)'
_computing_data_reduction        'X-Area, (Stoe, 2001)'
_computing_molecular_graphics    'Diamond v3.2 (Crystal Impact 2011)'
_computing_publication_material  'Diamond v3.2 (Crystal Impact 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'IPDS 2T (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ 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  0.0996
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44202
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    10.616
_exptl_absorpt_correction_T_max  0.5720
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001) 
was performed after optimizing the crystal shape 
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2046
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.348
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.00030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         12299
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      0.845
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0440
_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)+(0.0540P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                6727
_reflns_number_total             12299
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c4nj00172a2.cif
_cod_data_source_block           AGTHWB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7054344
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1B C 0.6139(17) 0.1091(11) 0.4207(8) 0.061(4) Uani 1 1 d . . .
C2 C 0.6165(12) 0.4383(9) -0.0106(6) 0.040(3) Uani 1 1 d . . .
C2B C 0.6813(15) 0.0552(9) 0.4534(7) 0.051(3) Uani 1 1 d . U .
C3 C 0.5580(14) 0.2880(9) 0.0391(7) 0.056(4) Uani 1 1 d . . .
H3A H 0.5750 0.2686 0.0814 0.084 Uiso 1 1 calc R U .
H3C H 0.5901 0.2533 0.0040 0.084 Uiso 1 1 calc R U .
H3D H 0.4640 0.2712 0.0290 0.084 Uiso 1 1 calc R U .
C3B C 0.8110(15) 0.1024(10) 0.4787(8) 0.054(3) Uani 1 1 d . U .
H3B H 0.8578 0.1683 0.4743 0.065 Uiso 1 1 calc R U .
C4 C 0.7015(12) 0.4546(9) 0.1022(6) 0.040(3) Uani 1 1 d . . .
C4B C 0.8715(18) 0.0477(12) 0.5116(8) 0.071(4) Uani 1 1 d . U .
H4B H 0.9594 0.0783 0.5309 0.086 Uiso 1 1 calc R U .
C5 C 0.7677(12) 0.5557(10) 0.1058(6) 0.039(3) Uani 1 1 d . . .
C5B C 0.8040(17) -0.0491(12) 0.5156(8) 0.067(4) Uani 1 1 d . U .
H5B H 0.8476 -0.0841 0.5367 0.080 Uiso 1 1 calc R U .
C6 C 0.7588(11) 0.6072(10) 0.0499(6) 0.042(3) Uani 1 1 d . . .
C6B C 0.6725(17) -0.0977(10) 0.4895(8) 0.064(4) Uani 1 1 d . U .
H6B H 0.6278 -0.1645 0.4923 0.076 Uiso 1 1 calc R U .
C7 C 0.9169(14) 0.6933(10) 0.2008(7) 0.053(4) Uani 1 1 d . . .
H7A H 0.9201 0.7368 0.1685 0.080 Uiso 1 1 calc R U .
H7C H 1.0053 0.6964 0.2138 0.080 Uiso 1 1 calc R U .
H7D H 0.8800 0.7141 0.2400 0.080 Uiso 1 1 calc R U .
C7B C 0.6099(14) -0.0451(10) 0.4595(8) 0.055(3) Uani 1 1 d . U .
H7B H 0.5203 -0.0751 0.4430 0.066 Uiso 1 1 calc R U .
C8 C 0.8081(13) 0.5118(10) 0.2023(7) 0.053(3) Uani 1 1 d . . .
H8 H 0.8414 0.5148 0.2465 0.063 Uiso 1 1 calc R U .
C11B C 0.4744(16) 0.0547(12) 0.2068(9) 0.067(4) Uani 1 1 d . U .
C12 C 0.4112(12) 0.4290(9) 0.1736(6) 0.039(3) Uani 1 1 d . . .
C12B C 0.4150(14) -0.0485(10) 0.2194(9) 0.057(4) Uani 1 1 d . U .
C13 C 0.3219(15) 0.2778(10) 0.2247(7) 0.062(4) Uani 1 1 d . . .
H13A H 0.3335 0.2565 0.2670 0.093 Uiso 1 1 calc R U .
H13C H 0.3438 0.2366 0.1893 0.093 Uiso 1 1 calc R U .
H13D H 0.2309 0.2718 0.2156 0.093 Uiso 1 1 calc R U .
C13B C 0.4284(16) -0.1227(12) 0.1713(9) 0.069(4) Uani 1 1 d . . .
H13B H 0.4691 -0.1062 0.1328 0.083 Uiso 1 1 calc R U .
C14 C 0.4767(11) 0.4411(10) 0.2889(6) 0.038(3) Uani 1 1 d . . .
C14B C 0.381(2) -0.2204(12) 0.1814(10) 0.081(5) Uani 1 1 d . . .
H14B H 0.3878 -0.2706 0.1494 0.098 Uiso 1 1 calc R U .
C15 C 0.5397(13) 0.5422(10) 0.2958(7) 0.047(3) Uani 1 1 d . . .
C15B C 0.3225(17) -0.2435(12) 0.2394(11) 0.083(6) Uani 1 1 d . . .
H15B H 0.2915 -0.3094 0.2466 0.099 Uiso 1 1 calc R U .
C16 C 0.5509(12) 0.5939(9) 0.2397(7) 0.040(3) Uani 1 1 d . . .
C16B C 0.3101(19) -0.1705(14) 0.2862(11) 0.091(6) Uani 1 1 d . . .
H16B H 0.2709 -0.1871 0.3251 0.109 Uiso 1 1 calc R U .
C17 C 0.6659(12) 0.6767(9) 0.3963(7) 0.045(3) Uani 1 1 d . . .
H17A H 0.6833 0.7197 0.3629 0.067 Uiso 1 1 calc R U .
H17C H 0.7487 0.6803 0.4186 0.067 Uiso 1 1 calc R U .
H17D H 0.6151 0.6977 0.4288 0.067 Uiso 1 1 calc R U .
C17B C 0.3551(15) -0.0719(12) 0.2763(10) 0.076(5) Uani 1 1 d . . .
H17B H 0.3447 -0.0225 0.3078 0.091 Uiso 1 1 calc R U .
C18 C 0.5493(11) 0.4928(10) 0.3923(7) 0.040(3) Uani 1 1 d . . .
H18 H 0.5667 0.4946 0.4384 0.048 Uiso 1 1 calc R U .
C21B C 0.1494(15) 0.0887(10) 0.3193(7) 0.051(3) Uani 1 1 d . . .
C22B C 0.0111(12) 0.0457(9) 0.3110(7) 0.044(3) Uani 1 1 d . . .
C23B C -0.0518(17) -0.0555(10) 0.3165(8) 0.065(4) Uani 1 1 d . . .
H23B H -0.0006 -0.0931 0.3254 0.078 Uiso 1 1 calc R U .
C24B C -0.1912(18) -0.1002(14) 0.3087(8) 0.075(5) Uani 1 1 d . . .
H24B H -0.2342 -0.1661 0.3142 0.090 Uiso 1 1 calc R U .
C25B C -0.2622(17) -0.0410(15) 0.2923(9) 0.074(5) Uani 1 1 d . . .
H25B H -0.3542 -0.0708 0.2831 0.089 Uiso 1 1 calc R U .
C26B C -0.2050(16) 0.0568(13) 0.2889(8) 0.066(4) Uani 1 1 d . . .
H26B H -0.2572 0.0940 0.2807 0.079 Uiso 1 1 calc R U .
C27B C -0.0648(13) 0.1022(10) 0.2979(7) 0.049(3) Uani 1 1 d . . .
H27B H -0.0237 0.1695 0.2951 0.059 Uiso 1 1 calc R U .
C31B C 0.908(2) 0.1628(14) 0.1330(11) 0.092(6) Uani 1 1 d . . .
C32B C 0.9937(19) 0.1096(13) 0.1089(9) 0.076(4) Uani 1 1 d . U .
C33B C 0.978(2) 0.0198(14) 0.1299(9) 0.094(5) Uani 1 1 d . U .
H33B H 0.9133 -0.0067 0.1577 0.113 Uiso 1 1 calc R U .
C34B C 1.063(2) -0.0310(15) 0.1083(11) 0.100(6) Uani 1 1 d . U .
H34B H 1.0530 -0.0915 0.1223 0.120 Uiso 1 1 calc R U .
C35B C 1.157(3) 0.006(2) 0.0682(13) 0.122(6) Uani 1 1 d . U .
H35B H 1.2083 -0.0309 0.0524 0.147 Uiso 1 1 calc R U .
C36B C 1.179(2) 0.0991(18) 0.0501(12) 0.106(6) Uani 1 1 d . U .
H36B H 1.2504 0.1283 0.0265 0.127 Uiso 1 1 calc R U .
C37B C 1.0920(17) 0.1486(16) 0.0679(9) 0.086(5) Uani 1 1 d . U .
H37B H 1.1002 0.2076 0.0522 0.103 Uiso 1 1 calc R U .
N1 N 0.6799(11) 0.5404(8) -0.0047(5) 0.047(3) Uani 1 1 d . . .
H1 H 0.6685 0.5657 -0.0397 0.056 Uiso 1 1 calc R U .
N1B N 0.5600(13) 0.1543(9) 0.3981(7) 0.064(3) Uani 1 1 d . . .
N3 N 0.6265(9) 0.3957(7) 0.0437(5) 0.037(2) Uani 1 1 d . . .
N7 N 0.8333(10) 0.5903(8) 0.1705(5) 0.044(2) Uani 1 1 d . . .
N9 N 0.7253(10) 0.4248(7) 0.1605(5) 0.041(2) Uani 1 1 d . . .
N11 N 0.4824(9) 0.5280(7) 0.1825(5) 0.037(2) Uani 1 1 d . . .
H11 H 0.4855 0.5542 0.1464 0.045 Uiso 1 1 calc R U .
N11B N 0.5212(14) 0.1334(11) 0.1995(7) 0.073(4) Uani 1 1 d . . .
N13 N 0.4101(9) 0.3829(7) 0.2283(5) 0.036(2) Uani 1 1 d . . .
N17 N 0.5903(9) 0.5735(7) 0.3634(5) 0.036(2) Uani 1 1 d . . .
N19 N 0.4805(10) 0.4085(8) 0.3493(5) 0.041(2) Uani 1 1 d . . .
N21B N 0.2640(12) 0.1247(9) 0.3285(6) 0.055(3) Uani 1 1 d . . .
N31B N 0.8427(18) 0.2082(13) 0.1526(10) 0.101(5) Uani 1 1 d . U .
O2 O 0.7944(7) 0.4014(6) 0.4528(4) 0.0334(18) Uani 1 1 d . . .
O2T O 0.5505(9) 0.3915(7) -0.0650(4) 0.051(2) Uani 1 1 d . . .
O3 O 0.8005(8) 0.3130(6) 0.5587(4) 0.0399(19) Uani 1 1 d . . .
O4 O 0.7303(7) 0.5365(6) 0.5312(4) 0.0357(18) Uani 1 1 d . . .
O5 O 0.5593(8) 0.3359(6) 0.5105(4) 0.042(2) Uani 1 1 d . . .
O6 O 0.7008(8) 0.4330(6) 0.6319(4) 0.0379(19) Uani 1 1 d . . .
O6T O 0.8147(9) 0.6972(7) 0.0494(5) 0.054(2) Uani 1 1 d . . .
O7 O 0.9969(8) 0.7355(6) 0.3771(4) 0.042(2) Uani 1 1 d . . .
O9 O 0.7106(8) 0.3225(6) 0.3191(4) 0.045(2) Uani 1 1 d . . .
O10 O 0.8590(7) 0.5255(6) 0.3613(4) 0.0336(18) Uani 1 1 d . . .
O11 O 0.9314(8) 0.3001(6) 0.3901(4) 0.0395(19) Uani 1 1 d . . .
O12 O 0.9359(8) 0.5071(6) 0.5872(4) 0.0318(16) Uani 1 1 d . . .
O12T O 0.3539(9) 0.3809(6) 0.1183(4) 0.047(2) Uani 1 1 d . . .
O13 O 0.8335(8) 0.6251(6) 0.6578(4) 0.040(2) Uani 1 1 d . . .
O16T O 0.6080(9) 0.6830(6) 0.2402(5) 0.050(2) Uani 1 1 d . . .
O20 O 0.9572(8) 0.4057(6) 0.2895(4) 0.042(2) Uani 1 1 d . . .
O21 O 0.9582(8) 0.6351(6) 0.4844(4) 0.0368(19) Uani 1 1 d . . .
O22 O 0.8052(8) 0.5199(6) 0.7703(4) 0.042(2) Uani 1 1 d . . .
O23 O 1.0941(8) 0.6013(6) 0.3157(4) 0.0373(19) Uani 1 1 d . . .
O24 O 0.8475(8) 0.7480(6) 0.5631(4) 0.041(2) Uani 1 1 d . . .
Ag1 Ag 0.69101(16) 0.27818(9) 0.19216(6) 0.0758(4) Uani 1 1 d . U .
Ag2 Ag 0.46409(10) 0.26073(8) 0.37195(6) 0.0495(3) Uani 1 1 d . . .
W1 W 1.02069(5) 0.63468(3) 0.39923(2) 0.03453(12) Uani 1 1 d . . .
W2 W 0.71915(4) 0.40504(4) 0.54050(2) 0.03451(12) Uani 1 1 d . . .
W3 W 0.85278(5) 0.39403(3) 0.36962(2) 0.03413(12) Uani 1 1 d . . .
W4 W 0.88754(5) 0.64612(4) 0.56985(2) 0.03479(12) Uani 1 1 d . . .
W5 W 0.86315(5) 0.51616(4) 0.69344(3) 0.03663(13) Uani 1 1 d . . .
N41B N 0.178(4) 0.763(4) 0.026(3) 0.150(18) Uani 0.5 1 d . . P
C41B C 0.122(4) 0.686(4) 0.021(3) 0.11(2) Uani 0.5 1 d . . P
C42B C 0.064(4) 0.599(4) 0.006(2) 0.202(17) Uani 1 1 d D U .
C43B C 0.082(4) 0.553(4) 0.060(2) 0.212(17) Uani 1 1 d D U .
H43B H 0.1387 0.5892 0.0985 0.254 Uiso 1 1 calc R U .
C44B C -0.015(3) 0.546(3) -0.056(2) 0.218(16) Uani 1 1 d D U .
H44B H -0.0212 0.5780 -0.0918 0.262 Uiso 1 1 calc R U .
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'
W W -0.8490 6.8722 '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
N1B C1B C2B 176.4(17) . .
O2T C2 N3 123.6(11) . .
O2T C2 N1 118.2(11) . .
N3 C2 N1 118.1(10) . .
C3B C2B C7B 121.7(14) . .
C3B C2B C1B 119.2(13) . .
C7B C2B C1B 119.1(14) . .
N3 C3 H3A 109.5 . .
N3 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
N3 C3 H3D 109.5 . .
H3A C3 H3D 109.5 . .
H3C C3 H3D 109.5 . .
C2B C3B C4B 117.2(14) . .
C2B C3B H3B 121.4 . .
C4B C3B H3B 121.4 . .
N9 C4 C5 111.1(10) . .
N9 C4 N3 127.4(11) . .
C5 C4 N3 121.4(11) . .
C5B C4B C3B 120.9(16) . .
C5B C4B H4B 119.6 . .
C3B C4B H4B 119.6 . .
C4 C5 N7 105.9(10) . .
C4 C5 C6 122.5(11) . .
N7 C5 C6 131.6(12) . .
C4B C5B C6B 122.1(16) . .
C4B C5B H5B 119.0 . .
C6B C5B H5B 119.0 . .
O6T C6 N1 123.6(11) . .
O6T C6 C5 126.2(11) . .
N1 C6 C5 110.3(11) . .
C7B C6B C5B 118.2(14) . .
C7B C6B H6B 120.9 . .
C5B C6B H6B 120.9 . .
N7 C7 H7A 109.5 . .
N7 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
N7 C7 H7D 109.5 . .
H7A C7 H7D 109.5 . .
H7C C7 H7D 109.5 . .
C6B C7B C2B 119.9(14) . .
C6B C7B H7B 120.1 . .
C2B C7B H7B 120.1 . .
N7 C8 N9 110.8(12) . .
N7 C8 H8 124.6 . .
N9 C8 H8 124.6 . .
N11B C11B C12B 177.7(19) . .
O12T C12 N11 122.2(11) . .
O12T C12 N13 120.9(11) . .
N11 C12 N13 116.9(10) . .
C17B C12B C13B 120.8(14) . .
C17B C12B C11B 122.8(15) . .
C13B C12B C11B 116.3(15) . .
N13 C13 H13A 109.5 . .
N13 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
N13 C13 H13D 109.5 . .
H13A C13 H13D 109.5 . .
H13C C13 H13D 109.5 . .
C14B C13B C12B 119.4(17) . .
C14B C13B H13B 120.3 . .
C12B C13B H13B 120.3 . .
C15 C14 N19 111.7(11) . .
C15 C14 N13 122.3(12) . .
N19 C14 N13 125.8(12) . .
C13B C14B C15B 119.6(16) . .
C13B C14B H14B 120.2 . .
C15B C14B H14B 120.2 . .
C14 C15 N17 105.2(12) . .
C14 C15 C16 122.2(12) . .
N17 C15 C16 132.5(12) . .
C16B C15B C14B 120.6(16) . .
C16B C15B H15B 119.7 . .
C14B C15B H15B 119.7 . .
O16T C16 N11 123.0(12) . .
O16T C16 C15 127.3(12) . .
N11 C16 C15 109.7(10) . .
C15B C16B C17B 120.7(18) . .
C15B C16B H16B 119.7 . .
C17B C16B H16B 119.7 . .
N17 C17 H17A 109.5 . .
N17 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
N17 C17 H17D 109.5 . .
H17A C17 H17D 109.5 . .
H17C C17 H17D 109.5 . .
C12B C17B C16B 118.8(16) . .
C12B C17B H17B 120.6 . .
C16B C17B H17B 120.6 . .
N17 C18 N19 114.0(11) . .
N17 C18 H18 123.0 . .
N19 C18 H18 123.0 . .
N21B C21B C22B 177.7(16) . .
C27B C22B C21B 120.4(12) . .
C27B C22B C23B 119.9(13) . .
C21B C22B C23B 119.7(13) . .
C24B C23B C22B 120.7(16) . .
C24B C23B H23B 119.7 . .
C22B C23B H23B 119.7 . .
C25B C24B C23B 116.8(16) . .
C25B C24B H24B 121.6 . .
C23B C24B H24B 121.6 . .
C26B C25B C24B 123.7(16) . .
C26B C25B H25B 118.1 . .
C24B C25B H25B 118.1 . .
C25B C26B C27B 119.2(16) . .
C25B C26B H26B 120.4 . .
C27B C26B H26B 120.4 . .
C22B C27B C26B 119.5(13) . .
C22B C27B H27B 120.3 . .
C26B C27B H27B 120.3 . .
N31B C31B C32B 178(2) . .
C33B C32B C37B 120(2) . .
C33B C32B C31B 118.3(18) . .
C37B C32B C31B 121.9(19) . .
C32B C33B C34B 119(2) . .
C32B C33B H33B 120.6 . .
C34B C33B H33B 120.6 . .
C35B C34B C33B 122(2) . .
C35B C34B H34B 119.2 . .
C33B C34B H34B 119.2 . .
C34B C35B C36B 120(3) . .
C34B C35B H35B 120.0 . .
C36B C35B H35B 120.0 . .
C35B C36B C37B 119(2) . .
C35B C36B H36B 120.3 . .
C37B C36B H36B 120.3 . .
C32B C37B C36B 120(2) . .
C32B C37B H37B 119.9 . .
C36B C37B H37B 119.9 . .
C6 N1 C2 128.5(11) . .
C6 N1 H1 115.7 . .
C2 N1 H1 115.7 . .
C1B N1B Ag2 169.6(13) . .
C2 N3 C4 119.2(10) . .
C2 N3 C3 119.2(10) . .
C4 N3 C3 121.7(10) . .
C8 N7 C5 107.5(11) . .
C8 N7 C7 124.5(11) . .
C5 N7 C7 128.0(11) . .
C4 N9 C8 104.6(10) . .
C4 N9 Ag1 134.8(8) . .
C8 N9 Ag1 119.6(8) . .
C12 N11 C16 130.6(10) . .
C12 N11 H11 114.7 . .
C16 N11 H11 114.7 . .
C11B N11B Ag1 156.6(14) . .
C12 N13 C14 118.0(10) . .
C12 N13 C13 119.9(10) . .
C14 N13 C13 121.4(11) . .
C18 N17 C15 106.2(10) . .
C18 N17 C17 127.5(11) . .
C15 N17 C17 126.2(11) . .
C18 N19 C14 102.9(10) . .
C18 N19 Ag2 121.8(8) . .
C14 N19 Ag2 130.7(8) . .
C21B N21B Ag2 151.7(11) . .
C31B N31B Ag1 172.3(17) . .
W3 O2 W2 176.4(4) . .
W2 O3 W1 118.1(4) . 2_766
W2 O4 W4 118.5(4) . .
W2 O6 W5 117.7(4) . .
W3 O9 Ag1 125.4(4) . .
W3 O10 W1 116.5(4) . .
W4 O11 W3 116.9(4) 2_766 .
W3 O12 W1 91.0(3) 2_766 2_766
W3 O12 W5 91.3(3) 2_766 .
W1 O12 W5 90.9(3) 2_766 .
W3 O12 W4 90.7(3) 2_766 .
W1 O12 W4 177.9(4) 2_766 .
W5 O12 W4 90.3(3) . .
W3 O12 W2 178.9(4) 2_766 .
W1 O12 W2 89.1(3) 2_766 .
W5 O12 W2 89.8(3) . .
W4 O12 W2 89.2(3) . .
W4 O13 W5 116.8(4) . .
W5 O20 W3 116.3(4) 2_766 .
W1 O21 W4 174.2(5) . .
W5 O23 W1 116.9(4) 2_766 .
N9 Ag1 N11B 140.3(4) . .
N9 Ag1 N31B 111.9(5) . .
N11B Ag1 N31B 98.0(6) . .
N9 Ag1 O9 102.0(3) . .
N11B Ag1 O9 88.1(4) . .
N31B Ag1 O9 114.3(5) . .
N19 Ag2 N1B 150.2(4) . .
N19 Ag2 N21B 116.9(4) . .
N1B Ag2 N21B 90.4(4) . .
O7 W1 O21 100.4(4) . .
O7 W1 O3 103.6(4) . 2_766
O21 W1 O3 90.0(3) . 2_766
O7 W1 O10 103.7(4) . .
O21 W1 O10 90.1(3) . .
O3 W1 O10 152.2(3) 2_766 .
O7 W1 O23 95.4(4) . .
O21 W1 O23 164.2(3) . .
O3 W1 O23 86.5(3) 2_766 .
O10 W1 O23 86.0(3) . .
O7 W1 O12 170.9(3) . 2_766
O21 W1 O12 88.7(3) . 2_766
O3 W1 O12 76.7(3) 2_766 2_766
O10 W1 O12 75.5(3) . 2_766
O23 W1 O12 75.6(3) . 2_766
O5 W2 O6 100.0(4) . .
O5 W2 O3 106.3(4) . .
O6 W2 O3 90.4(3) . .
O5 W2 O4 102.3(4) . .
O6 W2 O4 89.4(3) . .
O3 W2 O4 151.0(3) . .
O5 W2 O2 97.1(4) . .
O6 W2 O2 162.9(3) . .
O3 W2 O2 85.7(3) . .
O4 W2 O2 86.0(3) . .
O5 W2 O12 176.3(3) . .
O6 W2 O12 77.0(3) . .
O3 W2 O12 76.0(3) . .
O4 W2 O12 75.7(3) . .
O2 W2 O12 85.9(3) . .
O9 W3 O2 102.2(4) . .
O9 W3 O10 101.1(4) . .
O2 W3 O10 92.4(3) . .
O9 W3 O11 103.9(4) . .
O2 W3 O11 91.3(3) . .
O10 W3 O11 153.3(3) . .
O9 W3 O20 90.8(4) . .
O2 W3 O20 167.0(3) . .
O10 W3 O20 84.7(3) . .
O11 W3 O20 85.7(3) . .
O9 W3 O12 166.0(4) . 2_766
O2 W3 O12 91.7(3) . 2_766
O10 W3 O12 76.7(3) . 2_766
O11 W3 O12 76.8(3) . 2_766
O20 W3 O12 75.3(3) . 2_766
O24 W4 O4 103.7(4) . .
O24 W4 O11 104.5(4) . 2_766
O4 W4 O11 151.7(3) . 2_766
O24 W4 O13 99.0(4) . .
O4 W4 O13 88.7(3) . .
O11 W4 O13 88.4(3) 2_766 .
O24 W4 O21 97.7(4) . .
O4 W4 O21 88.3(3) . .
O11 W4 O21 86.4(3) 2_766 .
O13 W4 O21 163.3(3) . .
O24 W4 O12 175.5(3) . .
O4 W4 O12 76.3(3) . .
O11 W4 O12 75.7(3) 2_766 .
O13 W4 O12 76.6(3) . .
O21 W4 O12 86.7(3) . .
O22 W5 O20 104.7(4) . 2_766
O22 W5 O23 103.0(4) . 2_766
O20 W5 O23 90.0(3) 2_766 2_766
O22 W5 O13 104.0(4) . .
O20 W5 O13 88.6(3) 2_766 .
O23 W5 O13 152.4(3) 2_766 .
O22 W5 O6 102.8(4) . .
O20 W5 O6 152.4(3) 2_766 .
O23 W5 O6 85.3(3) 2_766 .
O13 W5 O6 83.4(3) . .
O22 W5 O12 178.2(3) . .
O20 W5 O12 77.0(3) 2_766 .
O23 W5 O12 76.5(3) 2_766 .
O13 W5 O12 76.3(3) . .
O6 W5 O12 75.5(3) . .
N41B C41B C42B 170(7) . .
C41B C42B C43B 109(6) . .
C41B C42B C44B 129(6) . .
C43B C42B C44B 123(6) . .
C44B C43B C42B 119(5) 2_565 .
C44B C43B H43B 120.6 2_565 .
C42B C43B H43B 120.6 . .
C43B C44B C42B 119(4) 2_565 .
C43B C44B H44B 120.7 2_565 .
C42B C44B H44B 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1B N1B 1.140(18) .
C1B C2B 1.44(2) .
C2 O2T 1.241(14) .
C2 N3 1.343(15) .
C2 N1 1.380(15) .
C2B C3B 1.358(19) .
C2B C7B 1.411(18) .
C3 N3 1.461(15) .
C3 H3A 0.9600 .
C3 H3C 0.9600 .
C3 H3D 0.9600 .
C3B C4B 1.40(2) .
C3B H3B 0.9300 .
C4 N9 1.346(15) .
C4 C5 1.375(17) .
C4 N3 1.380(14) .
C4B C5B 1.35(2) .
C4B H4B 0.9300 .
C5 N7 1.385(15) .
C5 C6 1.449(16) .
C5B C6B 1.38(2) .
C5B H5B 0.9300 .
C6 O6T 1.232(14) .
C6 N1 1.376(15) .
C6B C7B 1.36(2) .
C6B H6B 0.9300 .
C7 N7 1.469(15) .
C7 H7A 0.9600 .
C7 H7C 0.9600 .
C7 H7D 0.9600 .
C7B H7B 0.9300 .
C8 N7 1.334(16) .
C8 N9 1.389(16) .
C8 H8 0.9300 .
C11B N11B 1.108(18) .
C11B C12B 1.47(2) .
C12 O12T 1.230(14) .
C12 N11 1.350(15) .
C12 N13 1.363(15) .
C12B C17B 1.37(2) .
C12B C13B 1.40(2) .
C13 N13 1.475(15) .
C13 H13A 0.9600 .
C13 H13C 0.9600 .
C13 H13D 0.9600 .
C13B C14B 1.37(2) .
C13B H13B 0.9300 .
C14 C15 1.365(18) .
C14 N19 1.366(15) .
C14 N13 1.382(15) .
C14B C15B 1.38(2) .
C14B H14B 0.9300 .
C15 N17 1.389(16) .
C15 C16 1.425(18) .
C15B C16B 1.37(2) .
C15B H15B 0.9300 .
C16 O16T 1.218(14) .
C16 N11 1.376(15) .
C16B C17B 1.38(2) .
C16B H16B 0.9300 .
C17 N17 1.467(15) .
C17 H17A 0.9600 .
C17 H17C 0.9600 .
C17 H17D 0.9600 .
C17B H17B 0.9300 .
C18 N17 1.324(15) .
C18 N19 1.340(15) .
C18 H18 0.9300 .
C21B N21B 1.153(17) .
C21B C22B 1.391(18) .
C22B C27B 1.386(18) .
C22B C23B 1.406(18) .
C23B C24B 1.40(2) .
C23B H23B 0.9300 .
C24B C25B 1.40(2) .
C24B H24B 0.9300 .
C25B C26B 1.35(2) .
C25B H25B 0.9300 .
C26B C27B 1.412(19) .
C26B H26B 0.9300 .
C27B H27B 0.9300 .
C31B N31B 1.17(2) .
C31B C32B 1.46(3) .
C32B C33B 1.38(2) .
C32B C37B 1.39(2) .
C33B C34B 1.41(3) .
C33B H33B 0.9300 .
C34B C35B 1.34(3) .
C34B H34B 0.9300 .
C35B C36B 1.39(3) .
C35B H35B 0.9300 .
C36B C37B 1.40(3) .
C36B H36B 0.9300 .
C37B H37B 0.9300 .
N1 H1 0.8600 .
N1B Ag2 2.240(13) .
N9 Ag1 2.215(10) .
N11 H11 0.8600 .
N11B Ag1 2.279(15) .
N19 Ag2 2.200(10) .
N21B Ag2 2.376(12) .
N31B Ag1 2.331(19) .
O2 W3 1.822(8) .
O2 W2 1.982(8) .
O3 W2 1.901(8) .
O3 W1 1.907(8) 2_766
O4 W2 1.903(8) .
O4 W4 1.906(8) .
O5 W2 1.689(8) .
O6 W2 1.863(8) .
O6 W5 1.982(8) .
O7 W1 1.684(8) .
O9 W3 1.698(9) .
O9 Ag1 2.524(9) .
O10 W3 1.914(8) .
O10 W1 1.927(7) .
O11 W4 1.914(8) 2_766
O11 W3 1.918(8) .
O12 W3 2.271(8) 2_766
O12 W1 2.310(7) 2_766
O12 W5 2.318(8) .
O12 W4 2.318(7) .
O12 W2 2.343(8) .
O13 W4 1.921(8) .
O13 W5 1.938(8) .
O20 W5 1.854(8) 2_766
O20 W3 2.008(8) .
O21 W1 1.874(8) .
O21 W4 1.926(8) .
O22 W5 1.700(8) .
O23 W5 1.904(8) 2_766
O23 W1 1.968(8) .
O24 W4 1.698(8) .
W1 O3 1.907(8) 2_766
W1 O12 2.310(7) 2_766
W3 O12 2.271(8) 2_766
W4 O11 1.914(8) 2_766
W5 O20 1.854(8) 2_766
W5 O23 1.904(8) 2_766
N41B C41B 1.06(6) .
C41B C42B 1.18(6) .
C42B C43B 1.40(3) .
C42B C44B 1.41(3) .
C43B C44B 1.34(5) 2_565
C43B H43B 0.9300 .
C44B C43B 1.34(5) 2_565
C44B H44B 0.9300 .
