#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:16 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109462.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_7109462
loop_
_publ_author_name
'Goutam Kumar Kole'
'Raghavender Medishetty'
'Lip Lin Koh'
'Jagadese J. Vittal'
_publ_section_title
;
 Influence of C-H^...^pi interactions on the solid-state [2+2]
 cycloaddition reaction of a Ag(I) coordination complex in an inorganic
 co-crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              6298
_journal_paper_doi               10.1039/c3cc42793e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C84 H82 Ag3 B3 F12 N2 O2 P4'
_chemical_formula_weight         1859.44
_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                90.704(5)
_cell_angle_beta                 91.621(5)
_cell_angle_gamma                100.084(5)
_cell_formula_units_Z            2
_cell_length_a                   11.776(2)
_cell_length_b                   13.134(2)
_cell_length_c                   25.916(4)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.47
_cell_volume                     3944.2(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42660
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.79
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.9000
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.463
_refine_diff_density_min         -2.191
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         13854
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0963
_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)+(0.0500P)²+84.3257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                11683
_reflns_number_total             13854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42793e.txt
_cod_data_source_block           b011jj
_cod_depositor_comments
;
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_original_cell_volume        3944.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.91205(7) 0.43060(6) 0.28794(3) 0.0210(2) Uani 1 1 d D . .
Ag2 Ag 0.79522(7) 0.61705(6) 0.32133(3) 0.0254(2) Uani 1 1 d . B .
Ag3 Ag 0.61572(7) 0.96489(6) 0.00642(3) 0.0217(2) Uani 1 1 d . . .
P1 P 1.0249(2) 0.54511(19) 0.23113(10) 0.0156(5) Uani 1 1 d . B .
P2 P 0.8804(2) 0.7134(2) 0.25292(10) 0.0167(5) Uani 1 1 d . . .
P3 P 0.5770(2) 0.85911(19) -0.07057(10) 0.0151(5) Uani 1 1 d . . .
P4 P 0.6430(2) 1.05421(19) 0.08903(10) 0.0165(5) Uani 1 1 d . . .
B1 B 0.6258(11) 0.3318(10) 0.2339(5) 0.025(3) Uani 1 1 d . . .
F1 F 0.6722(6) 0.4210(5) 0.2618(3) 0.0322(15) Uani 1 1 d . . .
F2 F 0.7159(7) 0.2795(6) 0.2226(3) 0.050(2) Uani 1 1 d . . .
F3 F 0.5469(7) 0.2699(6) 0.2630(3) 0.051(2) Uani 1 1 d . . .
F4 F 0.5756(6) 0.3568(6) 0.1879(3) 0.0389(17) Uani 1 1 d . . .
B2 B 0.6676(13) 1.2630(11) -0.0415(6) 0.021(5) Uani 0.645(15) 1 d PDU A 1
F5 F 0.5732(7) 1.3082(6) -0.0534(4) 0.039(2) Uani 0.645(15) 1 d PD A 1
F6 F 0.7351(9) 1.2646(8) -0.0843(4) 0.039(2) Uani 0.645(15) 1 d PD A 1
F7 F 0.7315(10) 1.3173(7) -0.0015(5) 0.039(2) Uani 0.645(15) 1 d PDU A 1
F8 F 0.6311(9) 1.1623(6) -0.0273(3) 0.039(2) Uani 0.645(15) 1 d PDU A 1
B2A B 0.6980(19) 1.2457(18) -0.0333(9) 0.030(11) Uani 0.355(15) 1 d PDU A 2
F5A F 0.737(2) 1.3225(19) 0.0015(12) 0.076(6) Uani 0.355(15) 1 d PD A 2
F6A F 0.712(2) 1.282(2) -0.0821(9) 0.076(6) Uani 0.355(15) 1 d PDU A 2
F7A F 0.754(2) 1.1656(17) -0.0265(9) 0.076(6) Uani 0.355(15) 1 d PDU A 2
F8A F 0.5819(16) 1.212(2) -0.0266(9) 0.076(6) Uani 0.355(15) 1 d PDU A 2
B3 B 1.0818(11) 0.6568(11) 0.3964(5) 0.030(3) Uani 1 1 d . . .
F9 F 1.0982(13) 0.6185(11) 0.4416(4) 0.114(5) Uani 1 1 d . . .
F10 F 1.0083(9) 0.7250(8) 0.4020(5) 0.088(4) Uani 1 1 d . . .
F11 F 1.0302(7) 0.5791(7) 0.3627(3) 0.060(2) Uani 1 1 d . . .
F12 F 1.1815(9) 0.7057(9) 0.3773(5) 0.123(6) Uani 1 1 d . . .
N1 N 0.8503(10) 0.3180(8) 0.3470(3) 0.0209(10) Uani 0.679(13) 1 d PGDU B 1
C1 C 0.7725(10) 0.2287(8) 0.3335(3) 0.0209(10) Uani 0.679(13) 1 d PGU B 1
H1 H 0.7469 0.2161 0.2985 0.025 Uiso 0.679(13) 1 calc PR B 1
C2 C 0.7321(9) 0.1580(7) 0.3711(4) 0.0209(10) Uani 0.679(13) 1 d PGU B 1
H2 H 0.6790 0.0970 0.3618 0.025 Uiso 0.679(13) 1 calc PR B 1
C3 C 0.7696(10) 0.1765(8) 0.4222(4) 0.0209(10) Uani 0.679(13) 1 d PGU B 1
C4 C 0.8474(10) 0.2658(8) 0.4358(3) 0.0210(10) Uani 0.679(13) 1 d PGU B 1
H4 H 0.8730 0.2784 0.4707 0.025 Uiso 0.679(13) 1 calc PR B 1
C5 C 0.8878(10) 0.3365(7) 0.3982(4) 0.0209(10) Uani 0.679(13) 1 d PGU B 1
H5 H 0.9409 0.3975 0.4074 0.025 Uiso 0.679(13) 1 calc PR B 1
C6 C 0.7192(13) 0.0991(12) 0.4612(6) 0.020(4) Uani 0.679(13) 1 d P B 1
H6 H 0.6717 0.0377 0.4480 0.024 Uiso 0.679(13) 1 calc PR B 1
C7 C 0.7342(14) 0.1073(14) 0.5119(6) 0.024(4) Uani 0.679(13) 1 d P B 1
H7 H 0.7827 0.1681 0.5250 0.029 Uiso 0.679(13) 1 calc PR B 1
C8 C 0.6828(11) 0.0312(8) 0.5509(3) 0.0220(10) Uani 0.679(13) 1 d PGU B 1
C9 C 0.7135(10) 0.0504(8) 0.6028(4) 0.0220(10) Uani 0.679(13) 1 d PGU B 1
H9 H 0.7692 0.1093 0.6128 0.026 Uiso 0.679(13) 1 calc PR B 1
C10 C 0.6628(10) -0.0165(9) 0.6400(3) 0.0221(10) Uani 0.679(13) 1 d PGU B 1
H10 H 0.6837 -0.0034 0.6755 0.027 Uiso 0.679(13) 1 calc PR B 1
C11 C 0.5813(10) -0.1027(9) 0.6255(3) 0.0221(10) Uani 0.679(13) 1 d PGU B 1
H11 H 0.5466 -0.1484 0.6509 0.027 Uiso 0.679(13) 1 calc PR B 1
C12 C 0.5506(10) -0.1219(8) 0.5736(4) 0.0221(10) Uani 0.679(13) 1 d PGU B 1
H12 H 0.4950 -0.1808 0.5636 0.027 Uiso 0.679(13) 1 calc PR B 1
C13 C 0.6014(11) -0.0549(9) 0.5363(3) 0.0220(10) Uani 0.679(13) 1 d PGU B 1
H13 H 0.5804 -0.0681 0.5009 0.026 Uiso 0.679(13) 1 calc PR B 1
N1Z N 0.869(2) 0.3252(17) 0.3521(7) 0.0209(10) Uani 0.321(13) 1 d PGDU B 2
C1Z C 0.784(2) 0.2377(18) 0.3474(6) 0.0209(10) Uani 0.321(13) 1 d PGU B 2
H1Z H 0.7484 0.2176 0.3146 0.025 Uiso 0.321(13) 1 calc PR B 2
C2Z C 0.7501(19) 0.1798(15) 0.3906(9) 0.0209(10) Uani 0.321(13) 1 d PGU B 2
H2Z H 0.6917 0.1201 0.3874 0.025 Uiso 0.321(13) 1 calc PR B 2
C3Z C 0.802(2) 0.2093(18) 0.4386(7) 0.0210(10) Uani 0.321(13) 1 d PGU B 2
C4Z C 0.887(2) 0.2968(18) 0.4434(6) 0.0210(10) Uani 0.321(13) 1 d PGU B 2
H4Z H 0.9228 0.3170 0.4762 0.025 Uiso 0.321(13) 1 calc PR B 2
C5Z C 0.921(2) 0.3547(15) 0.4001(8) 0.0209(10) Uani 0.321(13) 1 d PGU B 2
H5Z H 0.9795 0.4145 0.4034 0.025 Uiso 0.321(13) 1 calc PR B 2
C6Z C 0.773(2) 0.152(2) 0.4865(14) 0.0214(10) Uani 0.321(13) 1 d PDU B 2
H6Z H 0.8102 0.1810 0.5177 0.026 Uiso 0.321(13) 1 calc PR B 2
C7Z C 0.700(3) 0.064(2) 0.4899(16) 0.0218(10) Uani 0.321(13) 1 d PDU B 2
H7Z H 0.6641 0.0322 0.4591 0.026 Uiso 0.321(13) 1 calc PR B 2
C8Z C 0.669(2) 0.0106(18) 0.5420(6) 0.0220(10) Uani 0.321(13) 1 d PGU B 2
C9Z C 0.585(2) -0.0784(18) 0.5415(6) 0.0220(10) Uani 0.321(13) 1 d PGDU B 2
H9Z H 0.5500 -0.1061 0.5097 0.026 Uiso 0.321(13) 1 calc PR B 2
C10Z C 0.553(2) -0.1270(17) 0.5875(8) 0.0221(10) Uani 0.321(13) 1 d PGU B 2
H10Z H 0.4961 -0.1878 0.5872 0.027 Uiso 0.321(13) 1 calc PR B 2
C11Z C 0.605(2) -0.087(2) 0.6340(7) 0.0221(10) Uani 0.321(13) 1 d PGU B 2
H11Z H 0.5830 -0.1198 0.6655 0.027 Uiso 0.321(13) 1 calc PR B 2
C12Z C 0.689(2) 0.0024(19) 0.6345(6) 0.0221(10) Uani 0.321(13) 1 d PGU B 2
H12Z H 0.7238 0.0300 0.6662 0.027 Uiso 0.321(13) 1 calc PR B 2
C13Z C 0.721(2) 0.0510(17) 0.5884(8) 0.0220(10) Uani 0.321(13) 1 d PGDU B 2
H13Z H 0.7777 0.1118 0.5887 0.026 Uiso 0.321(13) 1 calc PR B 2
N2 N 0.7255(8) 0.5308(6) 0.3854(3) 0.025(2) Uani 1 1 d . . .
C14 C 0.6233(10) 0.4689(8) 0.3826(4) 0.026(2) Uani 1 1 d . B .
H14 H 0.5827 0.4611 0.3502 0.032 Uiso 1 1 calc R . .
C15 C 0.5722(10) 0.4148(9) 0.4240(4) 0.027(2) Uani 1 1 d . . .
H15 H 0.4984 0.3721 0.4203 0.032 Uiso 1 1 calc R B .
C16 C 0.6339(10) 0.4255(8) 0.4719(4) 0.026(2) Uani 1 1 d . B .
C17 C 0.7402(10) 0.4895(9) 0.4741(4) 0.030(3) Uani 1 1 d . . .
H17 H 0.7845 0.4983 0.5056 0.036 Uiso 1 1 calc R B .
C18 C 0.7820(11) 0.5409(9) 0.4305(5) 0.033(3) Uani 1 1 d . B .
H18 H 0.8548 0.5855 0.4330 0.040 Uiso 1 1 calc R . .
C19 C 0.5897(10) 0.3662(8) 0.5175(4) 0.027(3) Uani 1 1 d . . .
H19 H 0.6433 0.3583 0.5446 0.033 Uiso 1 1 calc R B .
C20 C 0.4804(10) 0.3235(8) 0.5230(4) 0.025(2) Uani 1 1 d . B .
H20 H 0.4270 0.3352 0.4965 0.030 Uiso 1 1 calc R . .
C21 C 0.4344(12) 0.2599(9) 0.5660(4) 0.034(3) Uani 1 1 d . . .
C22 C 0.5065(12) 0.2203(11) 0.6018(5) 0.041(3) Uani 1 1 d . B .
H22 H 0.5879 0.2352 0.5989 0.050 Uiso 1 1 calc R . .
C23 C 0.4581(14) 0.1596(11) 0.6414(5) 0.050(4) Uani 1 1 d . . .
H23A H 0.5072 0.1316 0.6649 0.060 Uiso 1 1 calc R B .
C24 C 0.3400(14) 0.1383(10) 0.6477(5) 0.050(4) Uani 1 1 d . B .
H24 H 0.3085 0.0979 0.6758 0.060 Uiso 1 1 calc R . .
C25 C 0.2708(11) 0.1759(10) 0.6135(5) 0.039(3) Uani 1 1 d . . .
H25 H 0.1898 0.1624 0.6180 0.047 Uiso 1 1 calc R B .
C26 C 0.3149(12) 0.2352(9) 0.5708(5) 0.037(3) Uani 1 1 d . B .
H26 H 0.2642 0.2576 0.5459 0.045 Uiso 1 1 calc R . .
C27 C 1.0242(8) 0.6829(7) 0.2442(4) 0.018(2) Uani 1 1 d . B .
H27A H 1.0722 0.7047 0.2757 0.021 Uiso 1 1 calc R . .
H27B H 1.0602 0.7236 0.2151 0.021 Uiso 1 1 calc R . .
C28 C 0.4236(8) 0.8299(7) -0.0905(4) 0.015(2) Uani 1 1 d . . .
H28A H 0.4161 0.7999 -0.1259 0.018 Uiso 1 1 calc R . .
H28B H 0.3824 0.7778 -0.0672 0.018 Uiso 1 1 calc R . .
C1A C 0.7937(8) 1.0991(8) 0.1093(4) 0.018(2) Uani 1 1 d . . .
C2A C 0.8602(10) 1.0255(10) 0.1192(5) 0.032(3) Uani 1 1 d . . .
H2A H 0.8275 0.9545 0.1142 0.039 Uiso 1 1 calc R . .
C3A C 0.9736(10) 1.0524(11) 0.1361(5) 0.036(3) Uani 1 1 d . . .
H3A H 1.0187 1.0002 0.1422 0.043 Uiso 1 1 calc R . .
C4A C 1.0206(11) 1.1528(12) 0.1441(6) 0.049(4) Uani 1 1 d . . .
H4A H 1.0987 1.1719 0.1558 0.059 Uiso 1 1 calc R . .
C5A C 0.9539(13) 1.2267(12) 0.1352(10) 0.095(8) Uani 1 1 d . . .
H5AA H 0.9864 1.2976 0.1405 0.114 Uiso 1 1 calc R . .
C6A C 0.8390(11) 1.1991(10) 0.1185(9) 0.073(6) Uani 1 1 d . . .
H6A H 0.7928 1.2509 0.1136 0.088 Uiso 1 1 calc R . .
C1B C 0.5829(8) 0.9776(8) 0.1429(4) 0.016(2) Uani 1 1 d . . .
C2B C 0.5383(9) 0.8726(8) 0.1343(4) 0.025(2) Uani 1 1 d . . .
H2B H 0.5418 0.8420 0.1011 0.030 Uiso 1 1 calc R . .
C3B C 0.4889(10) 0.8131(9) 0.1747(5) 0.034(3) Uani 1 1 d . . .
H3B H 0.4584 0.7418 0.1691 0.041 Uiso 1 1 calc R . .
C4B C 0.4842(10) 0.8581(9) 0.2229(5) 0.034(3) Uani 1 1 d . . .
H4B H 0.4500 0.8173 0.2503 0.040 Uiso 1 1 calc R . .
C5B C 0.5288(9) 0.9617(9) 0.2319(4) 0.026(2) Uani 1 1 d . . .
H5B H 0.5249 0.9922 0.2650 0.031 Uiso 1 1 calc R . .
C6B C 0.5795(9) 1.0206(8) 0.1914(4) 0.018(2) Uani 1 1 d . . .
H6B H 0.6121 1.0913 0.1974 0.022 Uiso 1 1 calc R . .
C1C C 0.6208(8) 0.7328(8) -0.0640(4) 0.016(2) Uani 1 1 d . . .
C2C C 0.7382(10) 0.7314(9) -0.0626(6) 0.044(4) Uani 1 1 d . . .
H2C H 0.7910 0.7945 -0.0655 0.053 Uiso 1 1 calc R . .
C3C C 0.7793(11) 0.6413(11) -0.0572(7) 0.058(5) Uani 1 1 d . . .
H3C H 0.8602 0.6426 -0.0560 0.070 Uiso 1 1 calc R . .
C4C C 0.7069(11) 0.5505(9) -0.0536(4) 0.032(3) Uani 1 1 d . . .
H4C H 0.7362 0.4878 -0.0505 0.038 Uiso 1 1 calc R . .
C5C C 0.5898(10) 0.5496(9) -0.0544(5) 0.034(3) Uani 1 1 d . . .
H5C H 0.5379 0.4859 -0.0516 0.041 Uiso 1 1 calc R . .
C6C C 0.5473(10) 0.6402(8) -0.0593(5) 0.028(3) Uani 1 1 d . . .
H6C H 0.4664 0.6386 -0.0595 0.034 Uiso 1 1 calc R . .
C1D C 0.6520(8) 0.9110(8) -0.1280(4) 0.018(2) Uani 1 1 d . . .
C2D C 0.6516(9) 0.8512(8) -0.1721(4) 0.020(2) Uani 1 1 d . . .
H2D H 0.6113 0.7819 -0.1733 0.024 Uiso 1 1 calc R . .
C3D C 0.7102(10) 0.8928(10) -0.2145(4) 0.033(3) Uani 1 1 d . . .
H3D H 0.7123 0.8510 -0.2445 0.040 Uiso 1 1 calc R . .
C4D C 0.7657(10) 0.9947(10) -0.2138(4) 0.034(3) Uani 1 1 d . . .
H4D H 0.8048 1.0232 -0.2433 0.041 Uiso 1 1 calc R . .
C5D C 0.7637(9) 1.0544(9) -0.1700(5) 0.032(3) Uani 1 1 d . . .
H5D H 0.8012 1.1246 -0.1695 0.038 Uiso 1 1 calc R . .
C6D C 0.7079(9) 1.0139(8) -0.1266(4) 0.020(2) Uani 1 1 d . . .
H6D H 0.7076 1.0555 -0.0963 0.024 Uiso 1 1 calc R . .
C1E C 0.9091(8) 0.8530(8) 0.2655(4) 0.018(2) Uani 1 1 d . B .
C2E C 0.8454(10) 0.9191(8) 0.2413(4) 0.026(2) Uani 1 1 d . . .
H2E H 0.7875 0.8926 0.2159 0.031 Uiso 1 1 calc R B .
C3E C 0.8659(10) 1.0222(9) 0.2538(5) 0.030(3) Uani 1 1 d . B .
H3E H 0.8218 1.0667 0.2369 0.036 Uiso 1 1 calc R . .
C4E C 0.9488(9) 1.0626(8) 0.2902(4) 0.025(2) Uani 1 1 d . . .
H4E H 0.9632 1.1348 0.2979 0.030 Uiso 1 1 calc R B .
C5E C 1.0114(10) 0.9975(9) 0.3159(4) 0.027(2) Uani 1 1 d . B .
H5E H 1.0675 1.0245 0.3419 0.032 Uiso 1 1 calc R . .
C6E C 0.9918(9) 0.8927(8) 0.3035(4) 0.020(2) Uani 1 1 d . . .
H6E H 1.0348 0.8479 0.3208 0.024 Uiso 1 1 calc R B .
C1F C 0.8045(9) 0.6959(7) 0.1913(4) 0.021(2) Uani 1 1 d . B .
C2F C 0.8525(9) 0.7421(8) 0.1461(4) 0.020(2) Uani 1 1 d . . .
H2F H 0.9274 0.7833 0.1476 0.024 Uiso 1 1 calc R B .
C3F C 0.7908(10) 0.7275(8) 0.1000(4) 0.028(3) Uani 1 1 d . B .
H3F H 0.8223 0.7606 0.0700 0.034 Uiso 1 1 calc R . .
C4F C 0.6831(10) 0.6650(8) 0.0969(5) 0.029(3) Uani 1 1 d . . .
H4F H 0.6418 0.6540 0.0648 0.035 Uiso 1 1 calc R B .
C5F C 0.6358(10) 0.6186(9) 0.1411(5) 0.034(3) Uani 1 1 d . B .
H5F H 0.5619 0.5756 0.1391 0.041 Uiso 1 1 calc R . .
C6F C 0.6951(9) 0.6343(8) 0.1876(5) 0.027(2) Uani 1 1 d . . .
H6F H 0.6613 0.6030 0.2177 0.033 Uiso 1 1 calc R B .
C1G C 0.9835(8) 0.5304(8) 0.1633(4) 0.017(2) Uani 1 1 d . . .
C2G C 1.0577(9) 0.5812(8) 0.1256(4) 0.022(2) Uani 1 1 d . B .
H2G H 1.1314 0.6192 0.1357 0.027 Uiso 1 1 calc R . .
C3G C 1.0217(10) 0.5748(9) 0.0741(4) 0.027(3) Uani 1 1 d . . .
H3G H 1.0692 0.6100 0.0486 0.033 Uiso 1 1 calc R B .
C4G C 0.9154(11) 0.5163(10) 0.0603(4) 0.033(3) Uani 1 1 d . B .
H4G H 0.8919 0.5101 0.0249 0.039 Uiso 1 1 calc R . .
C5G C 0.8429(10) 0.4667(8) 0.0964(4) 0.026(2) Uani 1 1 d . . .
H5G H 0.7697 0.4283 0.0859 0.031 Uiso 1 1 calc R B .
C6G C 0.8768(9) 0.4728(8) 0.1479(4) 0.021(2) Uani 1 1 d . B .
H6G H 0.8274 0.4378 0.1729 0.026 Uiso 1 1 calc R . .
C1H C 1.1784(9) 0.5361(8) 0.2343(4) 0.021(2) Uani 1 1 d . . .
C2H C 1.2181(11) 0.4666(10) 0.2015(5) 0.038(3) Uani 1 1 d . B .
H2H H 1.1662 0.4272 0.1771 0.046 Uiso 1 1 calc R . .
C3H C 1.3330(10) 0.4539(9) 0.2040(5) 0.031(3) Uani 1 1 d . . .
H3H H 1.3607 0.4077 0.1810 0.038 Uiso 1 1 calc R B .
C4H C 1.4076(10) 0.5118(10) 0.2420(5) 0.034(3) Uani 1 1 d . B .
H4H H 1.4858 0.5030 0.2452 0.041 Uiso 1 1 calc R . .
C5H C 1.3671(10) 0.5809(9) 0.2743(5) 0.033(3) Uani 1 1 d . . .
H5H H 1.4180 0.6205 0.2991 0.040 Uiso 1 1 calc R B .
C6H C 1.2529(9) 0.5926(8) 0.2708(4) 0.023(2) Uani 1 1 d . B .
H6H H 1.2252 0.6395 0.2934 0.028 Uiso 1 1 calc R . .
O1S O 0.2904(10) 0.3590(8) 0.4236(4) 0.058(3) Uani 1 1 d U . .
C1S C 0.2765(17) 0.4152(13) 0.3790(7) 0.073(5) Uani 1 1 d U . .
H1SA H 0.2368 0.4736 0.3873 0.087 Uiso 1 1 calc R . .
H1SB H 0.3529 0.4437 0.3653 0.087 Uiso 1 1 calc R . .
C2S C 0.212(3) 0.3505(16) 0.3422(8) 0.133(12) Uani 1 1 d U . .
H2SA H 0.2606 0.3378 0.3132 0.160 Uiso 1 1 calc R . .
H2SB H 0.1476 0.3830 0.3284 0.160 Uiso 1 1 calc R . .
C3S C 0.1652(15) 0.2520(12) 0.3670(8) 0.075(5) Uani 1 1 d U . .
H3SA H 0.1998 0.1943 0.3531 0.090 Uiso 1 1 calc R . .
H3SB H 0.0802 0.2348 0.3626 0.090 Uiso 1 1 calc R . .
C4S C 0.2012(12) 0.2754(14) 0.4227(7) 0.064(4) Uani 1 1 d U . .
H4SA H 0.1356 0.2921 0.4422 0.077 Uiso 1 1 calc R . .
H4SB H 0.2271 0.2149 0.4386 0.077 Uiso 1 1 calc R . .
O2S O 1.0072(17) 0.1040(16) 0.4711(8) 0.064(5) Uani 0.50 1 d PDU C -3
C5S C 1.056(3) 0.084(3) 0.5186(9) 0.049(4) Uani 0.50 1 d PDU C -3
H5SA H 1.0598 0.1455 0.5417 0.058 Uiso 0.50 1 calc PR C -3
H5SB H 1.1363 0.0731 0.5137 0.058 Uiso 0.50 1 calc PR C -3
C6S C 0.988(3) -0.009(3) 0.5438(12) 0.049(4) Uani 0.50 1 d PDU C -3
H6SA H 0.9274 0.0095 0.5657 0.058 Uiso 0.50 1 calc PR C -3
H6SB H 1.0391 -0.0465 0.5648 0.058 Uiso 0.50 1 calc PR C -3
C7S C 0.937(3) -0.073(3) 0.4965(11) 0.049(4) Uani 0.50 1 d PDU C -3
H7SA H 0.9676 -0.1384 0.4935 0.058 Uiso 0.50 1 calc PR C -3
H7SB H 0.8520 -0.0883 0.4969 0.058 Uiso 0.50 1 calc PR C -3
C8S C 0.980(3) 0.001(2) 0.4537(13) 0.049(4) Uani 0.50 1 d PDU C -3
H8SA H 1.0491 -0.0193 0.4388 0.058 Uiso 0.50 1 calc PR C -3
H8SB H 0.9193 -0.0044 0.4260 0.058 Uiso 0.50 1 calc PR C -3
O3S O 0.1235(16) 1.0111(15) 0.0124(7) 0.049(5) Uani 0.50 1 d PDU D -4
C9S C 0.0220(19) 1.048(2) -0.0004(9) 0.040(6) Uani 0.50 1 d PDU D -4
H9SA H 0.0314 1.0882 -0.0327 0.047 Uiso 0.50 1 calc PR D -4
H9SB H 0.0034 1.0943 0.0275 0.047 Uiso 0.50 1 calc PR D -4
C10S C -0.074(2) 0.954(2) -0.008(2) 0.093(19) Uani 0.50 1 d PDU D -4
H10C H -0.1148 0.9560 -0.0414 0.112 Uiso 0.50 1 calc PR D -4
H10D H -0.1305 0.9522 0.0201 0.112 Uiso 0.50 1 calc PR D -4
C11S C -0.0120(18) 0.8615(17) -0.0048(9) 0.034(5) Uani 0.50 1 d PDU D -4
H11C H -0.0578 0.8035 0.0136 0.041 Uiso 0.50 1 calc PR D -4
H11D H 0.0048 0.8375 -0.0397 0.041 Uiso 0.50 1 calc PR D -4
C12S C 0.097(2) 0.9060(17) 0.0251(10) 0.048(6) Uani 0.50 1 d PDU D -4
H12C H 0.0855 0.8985 0.0627 0.058 Uiso 0.50 1 calc PR D -4
H12D H 0.1606 0.8697 0.0155 0.058 Uiso 0.50 1 calc PR D -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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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'
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
N1Z Ag1 N1 6.8(8) . .
N1Z Ag1 P1 159.6(7) . .
N1 Ag1 P1 165.7(3) . .
N1Z Ag1 Ag2 101.2(8) . .
N1 Ag1 Ag2 100.9(4) . .
P1 Ag1 Ag2 87.61(7) . .
N2 Ag2 P2 177.3(3) . .
N2 Ag2 Ag1 89.3(2) . .
P2 Ag2 Ag1 90.03(7) . .
P3 Ag3 P4 173.37(9) . .
P3 Ag3 Ag3 90.82(7) . 2_675
P4 Ag3 Ag3 88.83(7) . 2_675
C1G P1 C1H 105.1(5) . .
C1G P1 C27 102.9(5) . .
C1H P1 C27 103.6(5) . .
C1G P1 Ag1 116.1(3) . .
C1H P1 Ag1 113.3(3) . .
C27 P1 Ag1 114.4(3) . .
C1F P2 C27 107.6(5) . .
C1F P2 C1E 105.6(5) . .
C27 P2 C1E 103.2(4) . .
C1F P2 Ag2 116.9(3) . .
C27 P2 Ag2 108.8(3) . .
C1E P2 Ag2 113.8(3) . .
C1C P3 C1D 102.9(4) . .
C1C P3 C28 104.9(4) . .
C1D P3 C28 105.1(4) . .
C1C P3 Ag3 112.9(3) . .
C1D P3 Ag3 115.8(3) . .
C28 P3 Ag3 113.9(3) . .
C1B P4 C1A 103.8(5) . .
C1B P4 C28 105.1(4) . 2_675
C1A P4 C28 105.0(4) . 2_675
C1B P4 Ag3 114.5(3) . .
C1A P4 Ag3 114.8(3) . .
C28 P4 Ag3 112.6(3) 2_675 .
F3 B1 F4 111.0(10) . .
F3 B1 F1 109.7(9) . .
F4 B1 F1 110.3(10) . .
F3 B1 F2 109.4(10) . .
F4 B1 F2 108.5(9) . .
F1 B1 F2 107.9(10) . .
F8 B2 F7 109.7(10) . .
F8 B2 F5 109.5(10) . .
F7 B2 F5 109.7(10) . .
F8 B2 F6 109.4(10) . .
F7 B2 F6 109.3(10) . .
F5 B2 F6 109.2(10) . .
F7A B2A F5A 110.5(12) . .
F7A B2A F6A 110.3(12) . .
F5A B2A F6A 109.7(12) . .
F7A B2A F8A 109.1(12) . .
F5A B2A F8A 108.8(12) . .
F6A B2A F8A 108.3(12) . .
F9 B3 F12 111.4(14) . .
F9 B3 F10 107.7(12) . .
F12 B3 F10 109.6(13) . .
F9 B3 F11 109.8(13) . .
F12 B3 F11 110.1(11) . .
F10 B3 F11 108.1(11) . .
C1 N1 C5 120.0 . .
C1 N1 Ag1 120.0(5) . .
C5 N1 Ag1 120.0(5) . .
C2 C1 N1 120.0 . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C6 122.7(9) . .
C2 C3 C6 117.3(9) . .
C5 C4 C3 120.0 . .
C4 C5 N1 120.0 . .
C7 C6 C3 126.7(15) . .
C6 C7 C8 127.0(16) . .
C9 C8 C13 120.0 . .
C9 C8 C7 118.9(9) . .
C13 C8 C7 121.0(9) . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C13 120.0 . .
C12 C13 C8 120.0 . .
C1Z N1Z C5Z 120.0 . .
C1Z N1Z Ag1 122.0(11) . .
C5Z N1Z Ag1 117.6(11) . .
C2Z C1Z N1Z 120.0 . .
C1Z C2Z C3Z 120.0 . .
C4Z C3Z C2Z 120.0 . .
C4Z C3Z C6Z 116(2) . .
C2Z C3Z C6Z 124(2) . .
C5Z C4Z C3Z 120.0 . .
C4Z C5Z N1Z 120.0 . .
C7Z C6Z C3Z 126(3) . .
C6Z C7Z C8Z 123(3) . .
C9Z C8Z C13Z 120.0 . .
C9Z C8Z C7Z 118.4(14) . .
C13Z C8Z C7Z 121.6(14) . .
C8Z C9Z C10Z 120.0 . .
C9Z C10Z C11Z 120.0 . .
C12Z C11Z C10Z 120.0 . .
C11Z C12Z C13Z 120.0 . .
C12Z C13Z C8Z 120.0 . .
C18 N2 C14 117.6(9) . .
C18 N2 Ag2 120.0(7) . .
C14 N2 Ag2 122.3(7) . .
N2 C14 C15 124.2(11) . .
C14 C15 C16 117.6(11) . .
C17 C16 C15 117.6(10) . .
C17 C16 C19 120.7(10) . .
C15 C16 C19 121.6(11) . .
C16 C17 C18 119.8(11) . .
N2 C18 C17 123.1(11) . .
C20 C19 C16 124.3(11) . .
C19 C20 C21 125.9(11) . .
C26 C21 C22 119.0(11) . .
C26 C21 C20 118.9(11) . .
C22 C21 C20 122.0(12) . .
C23 C22 C21 119.5(13) . .
C22 C23 C24 122.0(14) . .
C25 C24 C23 118.6(12) . .
C24 C25 C26 122.1(13) . .
C21 C26 C25 118.7(13) . .
P2 C27 P1 113.9(5) . .
P4 C28 P3 111.7(5) 2_675 .
C6A C1A C2A 119.0(11) . .
C6A C1A P4 123.4(9) . .
C2A C1A P4 117.5(8) . .
C1A C2A C3A 121.3(12) . .
C4A C3A C2A 120.0(12) . .
C3A C4A C5A 119.0(12) . .
C4A C5A C6A 120.8(13) . .
C1A C6A C5A 119.8(13) . .
C6B C1B C2B 119.7(9) . .
C6B C1B P4 121.6(8) . .
C2B C1B P4 118.7(8) . .
C3B C2B C1B 119.6(11) . .
C4B C3B C2B 119.8(11) . .
C3B C4B C5B 120.9(11) . .
C4B C5B C6B 119.0(10) . .
C1B C6B C5B 120.9(10) . .
C6C C1C C2C 117.6(10) . .
C6C C1C P3 125.5(8) . .
C2C C1C P3 116.9(8) . .
C3C C2C C1C 121.2(11) . .
C4C C3C C2C 121.0(12) . .
C3C C4C C5C 119.1(11) . .
C6C C5C C4C 120.4(11) . .
C1C C6C C5C 120.7(10) . .
C2D C1D C6D 120.5(10) . .
C2D C1D P3 121.2(8) . .
C6D C1D P3 118.3(8) . .
C1D C2D C3D 119.5(11) . .
C2D C3D C4D 120.7(11) . .
C5D C4D C3D 119.3(10) . .
C4D C5D C6D 121.1(11) . .
C5D C6D C1D 118.8(10) . .
C2E C1E C6E 119.3(10) . .
C2E C1E P2 122.0(8) . .
C6E C1E P2 118.5(8) . .
C3E C2E C1E 120.0(11) . .
C2E C3E C4E 121.3(11) . .
C3E C4E C5E 119.6(10) . .
C4E C5E C6E 119.7(10) . .
C5E C6E C1E 120.1(10) . .
C6F C1F C2F 118.5(10) . .
C6F C1F P2 119.4(8) . .
C2F C1F P2 122.0(8) . .
C3F C2F C1F 120.0(10) . .
C2F C3F C4F 120.7(11) . .
C3F C4F C5F 119.7(10) . .
C6F C5F C4F 120.4(11) . .
C5F C6F C1F 120.8(11) . .
C6G C1G C2G 119.7(9) . .
C6G C1G P1 120.2(8) . .
C2G C1G P1 120.0(8) . .
C3G C2G C1G 119.4(10) . .
C4G C3G C2G 119.1(11) . .
C5G C4G C3G 121.9(11) . .
C4G C5G C6G 119.9(11) . .
C5G C6G C1G 119.9(10) . .
C6H C1H C2H 120.1(10) . .
C6H C1H P1 121.0(8) . .
C2H C1H P1 118.8(9) . .
C1H C2H C3H 120.8(12) . .
C2H C3H C4H 118.2(11) . .
C5H C4H C3H 120.4(11) . .
C4H C5H C6H 120.2(12) . .
C5H C6H C1H 120.3(11) . .
C4S O1S C1S 106.7(12) . .
C2S C1S O1S 109.2(14) . .
C1S C2S C3S 108.2(16) . .
C2S C3S C4S 101.9(13) . .
O1S C4S C3S 107.3(13) . .
C5S O2S C8S 97(3) . .
O2S C5S C6S 112(3) . .
C5S C6S C7S 100.9(19) . .
C8S C7S C6S 100.5(18) . .
O2S C8S C7S 113(2) . .
C9S O3S C12S 110.1(19) . .
O3S C9S C10S 107(2) . .
C9S C10S C11S 105(2) . .
C12S C11S C10S 102(2) . .
O3S C12S C11S 106.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1Z 2.191(6) .
Ag1 N1 2.191(5) .
Ag1 P1 2.379(3) .
Ag1 Ag2 3.1359(12) .
Ag2 N2 2.123(8) .
Ag2 P2 2.337(3) .
Ag3 P3 2.404(3) .
Ag3 P4 2.415(3) .
Ag3 Ag3 3.0374(17) 2_675
P1 C1G 1.810(10) .
P1 C1H 1.832(11) .
P1 C27 1.839(10) .
P2 C1F 1.799(11) .
P2 C27 1.827(10) .
P2 C1E 1.830(10) .
P3 C1C 1.830(10) .
P3 C1D 1.830(10) .
P3 C28 1.837(9) .
P4 C1B 1.817(10) .
P4 C1A 1.829(10) .
P4 C28 1.831(10) 2_675
B1 F3 1.373(14) .
B1 F4 1.384(15) .
B1 F1 1.389(14) .
B1 F2 1.397(15) .
B2 F8 1.375(14) .
B2 F7 1.377(15) .
B2 F5 1.377(16) .
B2 F6 1.382(15) .
B2A F7A 1.348(19) .
B2A F5A 1.355(19) .
B2A F6A 1.362(19) .
B2A F8A 1.377(19) .
B3 F9 1.304(17) .
B3 F12 1.346(16) .
B3 F10 1.359(17) .
B3 F11 1.380(16) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C6 1.501(17) .
C4 C5 1.3900 .
C6 C7 1.32(2) .
C7 C8 1.495(17) .
C8 C9 1.3900 .
C8 C13 1.3900 .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
N1Z C1Z 1.3900 .
N1Z C5Z 1.3900 .
C1Z C2Z 1.3900 .
C2Z C3Z 1.3900 .
C3Z C4Z 1.3900 .
C3Z C6Z 1.48(3) .
C4Z C5Z 1.3900 .
C6Z C7Z 1.3200(11) .
C7Z C8Z 1.55(4) .
C8Z C9Z 1.3900 .
C8Z C13Z 1.3900 .
C9Z C10Z 1.3900 .
C10Z C11Z 1.3900 .
C11Z C12Z 1.3900 .
C12Z C13Z 1.3900 .
N2 C18 1.322(15) .
N2 C14 1.329(14) .
C14 C15 1.386(14) .
C15 C16 1.413(16) .
C16 C17 1.379(16) .
C16 C19 1.480(14) .
C17 C18 1.383(16) .
C19 C20 1.323(16) .
C20 C21 1.460(15) .
C21 C26 1.397(19) .
C21 C22 1.406(18) .
C22 C23 1.380(17) .
C23 C24 1.38(2) .
C24 C25 1.34(2) .
C25 C26 1.419(17) .
C28 P4 1.831(10) 2_675
C1A C6A 1.345(16) .
C1A C2A 1.367(15) .
C2A C3A 1.379(17) .
C3A C4A 1.349(19) .
C4A C5A 1.37(2) .
C5A C6A 1.393(19) .
C1B C6B 1.376(14) .
C1B C2B 1.401(14) .
C2B C3B 1.394(16) .
C3B C4B 1.382(18) .
C4B C5B 1.384(17) .
C5B C6B 1.397(15) .
C1C C6C 1.373(15) .
C1C C2C 1.385(15) .
C2C C3C 1.362(17) .
C3C C4C 1.345(18) .
C4C C5C 1.377(17) .
C5C C6C 1.375(15) .
C1D C2D 1.377(14) .
C1D C6D 1.396(14) .
C2D C3D 1.381(15) .
C3D C4D 1.382(18) .
C4D C5D 1.374(18) .
C5D C6D 1.384(15) .
C1E C2E 1.388(15) .
C1E C6E 1.393(14) .
C2E C3E 1.366(16) .
C3E C4E 1.372(16) .
C4E C5E 1.388(16) .
C5E C6E 1.388(15) .
C1F C6F 1.397(14) .
C1F C2F 1.412(15) .
C2F C3F 1.375(15) .
C3F C4F 1.384(16) .
C4F C5F 1.388(18) .
C5F C6F 1.372(16) .
C1G C6G 1.393(14) .
C1G C2G 1.422(14) .
C2G C3G 1.387(15) .
C3G C4G 1.383(17) .
C4G C5G 1.376(17) .
C5G C6G 1.380(15) .
C1H C6H 1.386(15) .
C1H C2H 1.388(16) .
C2H C3H 1.392(16) .
C3H C4H 1.420(18) .
C4H C5H 1.381(18) .
C5H C6H 1.381(16) .
O1S C4S 1.379(18) .
O1S C1S 1.400(17) .
C1S C2S 1.39(2) .
C2S C3S 1.48(3) .
C3S C4S 1.50(2) .
O2S C5S 1.391(18) .
O2S C8S 1.398(19) .
C5S C6S 1.513(19) .
C6S C7S 1.522(19) .
C7S C8S 1.521(19) .
O3S C9S 1.402(18) .
O3S C12S 1.407(18) .
C9S C10S 1.526(19) .
C10S C11S 1.529(19) .
C11S C12S 1.504(18) .
