#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109463.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_7109463
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                90.637(2)
_cell_angle_beta                 89.989(2)
_cell_angle_gamma                99.454(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9171(9)
_cell_length_b                   13.1457(10)
_cell_length_c                   25.686(2)
_cell_measurement_reflns_used    2197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      2.22
_cell_volume                     3969.0(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1141
_diffrn_reflns_av_sigmaI/netI    0.1301
_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            43405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.4684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.556
_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          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         13994
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1775
_refine_ls_R_factor_gt           0.0979
_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)+(0.1385P)²+0.2639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                7210
_reflns_number_total             13994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42793e.txt
_cod_data_source_block           D057jj
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z 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_original_cell_volume        3969.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109463
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
O1S O 0.309(2) 0.334(2) 0.4108(11) 0.323(15) Uiso 1 1 d D . .
C1S C 0.264(3) 0.3961(18) 0.3702(13) 0.260(9) Uiso 1 1 d D . .
H1S1 H 0.2044 0.4340 0.3835 0.312 Uiso 1 1 calc R . .
H1S2 H 0.3247 0.4439 0.3525 0.312 Uiso 1 1 calc R . .
C2S C 0.217(3) 0.305(3) 0.3374(8) 0.260(9) Uiso 1 1 d D . .
H2S1 H 0.1617 0.3225 0.3117 0.312 Uiso 1 1 calc R . .
H2S2 H 0.2786 0.2770 0.3190 0.312 Uiso 1 1 calc R . .
C3S C 0.162(2) 0.233(2) 0.3769(13) 0.260(9) Uiso 1 1 d D . .
H3S1 H 0.1877 0.1654 0.3740 0.312 Uiso 1 1 calc R . .
H3S2 H 0.0782 0.2231 0.3736 0.312 Uiso 1 1 calc R . .
C4S C 0.201(3) 0.287(2) 0.4275(9) 0.260(9) Uiso 1 1 d D . .
H4S1 H 0.1530 0.3384 0.4381 0.312 Uiso 1 1 calc R . .
H4S2 H 0.2054 0.2381 0.4561 0.312 Uiso 1 1 calc R . .
O2S O 0.922(6) -0.101(3) 0.494(3) 0.57(7) Uiso 0.50 1 d PD A -1
C7S C 0.992(5) 0.049(4) 0.4622(19) 0.199(14) Uiso 0.50 1 d PD A -1
H7S1 H 1.0566 0.1070 0.4609 0.238 Uiso 0.50 1 calc PR A -1
H7S2 H 0.9528 0.0423 0.4280 0.238 Uiso 0.50 1 calc PR A -1
C8S C 1.030(4) -0.049(4) 0.478(2) 0.199(14) Uiso 0.50 1 d PD A -1
H8S1 H 1.0605 -0.0845 0.4477 0.238 Uiso 0.50 1 calc PR A -1
H8S2 H 1.0859 -0.0394 0.5064 0.238 Uiso 0.50 1 calc PR A -1
C5S C 0.901(4) -0.030(4) 0.533(2) 0.199(14) Uiso 0.50 1 d PD A -1
H5S1 H 0.9571 -0.0261 0.5621 0.238 Uiso 0.50 1 calc PR A -1
H5S2 H 0.8230 -0.0485 0.5478 0.238 Uiso 0.50 1 calc PR A -1
C6S C 0.914(4) 0.065(4) 0.503(2) 0.199(14) Uiso 0.50 1 d PD A -1
H6S1 H 0.8402 0.0767 0.4888 0.238 Uiso 0.50 1 calc PR A -1
H6S2 H 0.9459 0.1256 0.5252 0.238 Uiso 0.50 1 calc PR A -1
O3S O 1.106(2) 1.010(2) 0.0118(13) 0.120(11) Uiso 0.50 1 d PD B -1
C9S C 1.010(3) 1.054(3) -0.0036(18) 0.123(15) Uiso 0.50 1 d PD B -1
H9S1 H 1.0181 1.0804 -0.0396 0.148 Uiso 0.50 1 calc PR B -1
H9S2 H 0.9962 1.1096 0.0205 0.148 Uiso 0.50 1 calc PR B -1
C10S C 0.917(4) 0.957(3) 0.001(2) 0.118(16) Uiso 0.50 1 d PD B -1
H10A H 0.8691 0.9656 0.0313 0.142 Uiso 0.50 1 calc PR B -1
H10B H 0.8670 0.9540 -0.0305 0.142 Uiso 0.50 1 calc PR B -1
C11S C 0.956(4) 0.854(4) 0.005(2) 0.18(2) Uiso 0.50 1 d PD B -1
H11A H 0.9157 0.8098 0.0320 0.220 Uiso 0.50 1 calc PR B -1
H11B H 0.9545 0.8164 -0.0288 0.220 Uiso 0.50 1 calc PR B -1
C12S C 1.074(4) 0.903(3) 0.0209(19) 0.149(17) Uiso 0.50 1 d PD B -1
H12A H 1.0822 0.8919 0.0587 0.179 Uiso 0.50 1 calc PR B -1
H12B H 1.1289 0.8665 0.0027 0.179 Uiso 0.50 1 calc PR B -1
Ag1 Ag 0.89199(8) 0.41502(7) 0.28226(4) 0.0579(3) Uani 1 1 d . . .
Ag2 Ag 0.76803(9) 0.62229(8) 0.32767(4) 0.0684(4) Uani 1 1 d . . .
Ag3 Ag 0.60922(8) 0.96054(6) 0.00968(3) 0.0495(3) Uani 1 1 d . . .
P1 P 1.0030(2) 0.5367(2) 0.22840(11) 0.0441(7) Uani 1 1 d . . .
P2 P 0.8658(2) 0.7095(2) 0.25748(12) 0.0456(7) Uani 1 1 d . . .
P3 P 0.5816(2) 0.8581(2) -0.06964(10) 0.0340(6) Uani 1 1 d . . .
P4 P 0.6345(2) 1.0553(2) 0.09188(11) 0.0378(7) Uani 1 1 d . . .
N1 N 0.8487(7) 0.3133(6) 0.3478(3) 0.066(3) Uani 1 1 d G . .
C1 C 0.7529(7) 0.2375(7) 0.3508(3) 0.080(4) Uani 1 1 d GU . .
H1 H 0.7150 0.2103 0.3199 0.096 Uiso 1 1 calc R . .
C2 C 0.7124(9) 0.2015(7) 0.3991(5) 0.106(6) Uani 1 1 d GU . .
H2 H 0.6469 0.1496 0.4012 0.128 Uiso 1 1 calc R . .
C3 C 0.7678(12) 0.2413(9) 0.4443(3) 0.127(7) Uani 1 1 d GU . .
C4 C 0.8636(11) 0.3171(9) 0.4413(3) 0.132(7) Uani 1 1 d GU . .
H4 H 0.9015 0.3443 0.4722 0.159 Uiso 1 1 calc R . .
C5 C 0.9041(8) 0.3531(7) 0.3930(4) 0.111(6) Uani 1 1 d GU . .
H5 H 0.9696 0.4049 0.3909 0.133 Uiso 1 1 calc R . .
C6 C 0.7317(14) 0.2377(13) 0.5056(8) 0.122(7) Uani 1 1 d DU . .
H6 H 0.7985 0.2431 0.5296 0.147 Uiso 1 1 calc R . .
C7 C 0.6424(15) 0.1497(12) 0.5173(8) 0.123(7) Uani 1 1 d DU . .
H7 H 0.6308 0.1009 0.4869 0.147 Uiso 1 1 calc R . .
C8 C 0.6557(6) 0.0931(6) 0.5655(3) 0.105(4) Uani 1 1 d G . .
C9 C 0.7045(7) 0.1349(7) 0.6117(3) 0.105(4) Uani 1 1 d G . .
H9 H 0.7406 0.2048 0.6132 0.125 Uiso 1 1 calc R . .
C10 C 0.7003(9) 0.0743(8) 0.6559(3) 0.163(7) Uani 1 1 d G . .
H10 H 0.7336 0.1028 0.6875 0.195 Uiso 1 1 calc R . .
C11 C 0.6473(8) -0.0281(8) 0.6538(4) 0.178(9) Uani 1 1 d G . .
H11 H 0.6445 -0.0696 0.6840 0.213 Uiso 1 1 calc R . .
C12 C 0.5986(9) -0.0699(7) 0.6076(4) 0.178(9) Uani 1 1 d G . .
H12 H 0.5624 -0.1399 0.6062 0.213 Uiso 1 1 calc R . .
C13 C 0.6028(9) -0.0093(6) 0.5634(4) 0.163(7) Uani 1 1 d G . .
H13 H 0.5695 -0.0379 0.5318 0.195 Uiso 1 1 calc R . .
N2 N 0.6866(8) 0.5400(6) 0.3941(3) 0.096(4) Uani 1 1 d G . .
C14 C 0.6016(8) 0.4547(6) 0.3899(3) 0.111(6) Uani 1 1 d GU . .
H14 H 0.5581 0.4428 0.3588 0.133 Uiso 1 1 calc R . .
C15 C 0.5798(7) 0.3863(6) 0.4311(3) 0.106(6) Uani 1 1 d GU . .
H15 H 0.5214 0.3279 0.4280 0.127 Uiso 1 1 calc R . .
C16 C 0.6429(7) 0.4032(5) 0.4764(3) 0.148(8) Uani 1 1 d GU . .
C17 C 0.7279(9) 0.4886(5) 0.4806(3) 0.175(9) Uani 1 1 d GU . .
H17 H 0.7715 0.5005 0.5117 0.210 Uiso 1 1 calc R . .
C18 C 0.7498(9) 0.5570(5) 0.4395(4) 0.162(10) Uani 1 1 d GU . .
H18 H 0.8082 0.6154 0.4425 0.195 Uiso 1 1 calc R . .
C19 C 0.6509(15) 0.3095(12) 0.5204(8) 0.123(7) Uani 1 1 d DU . .
H19 H 0.6623 0.3367 0.5569 0.148 Uiso 1 1 calc R . .
C20 C 0.5580(13) 0.2223(14) 0.5157(9) 0.130(7) Uani 1 1 d DU . .
H20 H 0.5255 0.2211 0.4798 0.157 Uiso 1 1 calc R . .
C21 C 0.4580(15) 0.2130(14) 0.5562(7) 0.154(8) Uani 1 1 d GU . .
C22 C 0.4735(14) 0.2375(12) 0.6088(8) 0.162(8) Uani 1 1 d GU . .
H22 H 0.5426 0.2779 0.6204 0.195 Uiso 1 1 calc R . .
C23 C 0.388(2) 0.2031(15) 0.6442(5) 0.182(7) Uani 1 1 d GU . .
H23 H 0.3986 0.2198 0.6802 0.218 Uiso 1 1 calc R . .
C24 C 0.2868(16) 0.1441(16) 0.6271(8) 0.247(9) Uani 1 1 d GU . .
H24 H 0.2284 0.1205 0.6514 0.296 Uiso 1 1 calc R . .
C25 C 0.2713(14) 0.1195(14) 0.5746(10) 0.247(9) Uani 1 1 d GU . .
H25 H 0.2022 0.0792 0.5629 0.296 Uiso 1 1 calc R . .
C26 C 0.3569(19) 0.1540(15) 0.5391(6) 0.182(7) Uani 1 1 d GU . .
H26 H 0.3462 0.1373 0.5032 0.218 Uiso 1 1 calc R . .
C27 C 1.0056(9) 0.6729(9) 0.2464(4) 0.045(3) Uani 1 1 d . . .
H27A H 1.0516 0.6883 0.2784 0.055 Uiso 1 1 calc R . .
H27B H 1.0443 0.7164 0.2184 0.055 Uiso 1 1 calc R . .
C28 C 0.4336(8) 0.8300(7) -0.0914(4) 0.029(2) Uani 1 1 d . . .
H28A H 0.4309 0.7998 -0.1270 0.035 Uiso 1 1 calc R . .
H28B H 0.3905 0.7782 -0.0681 0.035 Uiso 1 1 calc R . .
C1Q C 0.7797(8) 1.1044(8) 0.1108(4) 0.038(2) Uani 1 1 d . . .
C2Q C 0.8501(10) 1.0331(10) 0.1236(5) 0.061(3) Uani 1 1 d . . .
H2Q H 0.8207 0.9615 0.1214 0.073 Uiso 1 1 calc R . .
C3Q C 0.9608(11) 1.0643(12) 0.1393(5) 0.063(4) Uani 1 1 d . . .
H3Q H 1.0064 1.0142 0.1482 0.076 Uiso 1 1 calc R . .
C4Q C 1.0031(11) 1.1611(12) 0.1419(5) 0.067(4) Uani 1 1 d U . .
H4Q H 1.0790 1.1815 0.1538 0.081 Uiso 1 1 calc R . .
C5Q C 0.9410(13) 1.2342(13) 0.1280(8) 0.102(5) Uani 1 1 d U . .
H5Q H 0.9747 1.3049 0.1277 0.123 Uiso 1 1 calc R . .
C6Q C 0.8264(11) 1.2041(11) 0.1140(7) 0.089(5) Uani 1 1 d U . .
H6Q H 0.7812 1.2554 0.1067 0.107 Uiso 1 1 calc R . .
C1R C 0.5768(8) 0.9835(8) 0.1484(4) 0.040(3) Uani 1 1 d . . .
C2R C 0.5224(9) 0.8822(8) 0.1423(5) 0.048(3) Uani 1 1 d . . .
H2R H 0.5188 0.8501 0.1089 0.057 Uiso 1 1 calc R . .
C3R C 0.4739(10) 0.8286(10) 0.1840(6) 0.062(4) Uani 1 1 d . . .
H3R H 0.4349 0.7599 0.1796 0.075 Uiso 1 1 calc R . .
C4R C 0.4817(11) 0.8745(11) 0.2329(5) 0.061(3) Uani 1 1 d . . .
H4R H 0.4485 0.8371 0.2621 0.073 Uiso 1 1 calc R . .
C5R C 0.5356(12) 0.9709(13) 0.2394(6) 0.073(4) Uani 1 1 d . . .
H5R H 0.5416 1.0009 0.2733 0.088 Uiso 1 1 calc R . .
C6R C 0.5831(9) 1.0287(9) 0.1974(5) 0.050(3) Uani 1 1 d . . .
H6R H 0.6193 1.0981 0.2023 0.060 Uiso 1 1 calc R . .
C1U C 0.6248(8) 0.7339(7) -0.0645(4) 0.034(2) Uani 1 1 d . . .
C2U C 0.7407(10) 0.7300(9) -0.0631(5) 0.061(3) Uani 1 1 d U . .
H2U H 0.7938 0.7919 -0.0659 0.073 Uiso 1 1 calc R . .
C3U C 0.7798(11) 0.6368(10) -0.0575(6) 0.080(4) Uani 1 1 d U . .
H3U H 0.8593 0.6358 -0.0559 0.096 Uiso 1 1 calc R . .
C4U C 0.7065(10) 0.5487(9) -0.0543(5) 0.060(3) Uani 1 1 d U . .
H4U H 0.7342 0.4853 -0.0511 0.072 Uiso 1 1 calc R . .
C5U C 0.5937(10) 0.5491(8) -0.0555(5) 0.051(3) Uani 1 1 d . . .
H5U H 0.5426 0.4857 -0.0531 0.061 Uiso 1 1 calc R . .
C6U C 0.5512(8) 0.6397(8) -0.0603(4) 0.044(3) Uani 1 1 d . . .
H6U H 0.4712 0.6384 -0.0606 0.052 Uiso 1 1 calc R . .
C1V C 0.6602(8) 0.9117(8) -0.1260(4) 0.038(3) Uani 1 1 d . . .
C2V C 0.6644(10) 0.8553(10) -0.1694(4) 0.054(3) Uani 1 1 d . . .
H2V H 0.6223 0.7874 -0.1717 0.065 Uiso 1 1 calc R . .
C3V C 0.7313(12) 0.8963(14) -0.2119(5) 0.078(4) Uani 1 1 d . . .
H3V H 0.7362 0.8556 -0.2423 0.094 Uiso 1 1 calc R . .
C4V C 0.7895(12) 0.9959(16) -0.2090(6) 0.083(6) Uani 1 1 d . . .
H4V H 0.8351 1.0229 -0.2375 0.099 Uiso 1 1 calc R . .
C5V C 0.7831(10) 1.0554(11) -0.1667(6) 0.070(4) Uani 1 1 d . . .
H5V H 0.8218 1.1246 -0.1656 0.084 Uiso 1 1 calc R . .
C6V C 0.7174(9) 1.0133(9) -0.1237(5) 0.056(3) Uani 1 1 d . . .
H6V H 0.7122 1.0542 -0.0934 0.068 Uiso 1 1 calc R . .
C1W C 0.9023(10) 0.8482(9) 0.2717(4) 0.049(3) Uani 1 1 d . . .
C2W C 0.8439(12) 0.9173(10) 0.2499(5) 0.064(4) Uani 1 1 d . . .
H2W H 0.7874 0.8940 0.2244 0.077 Uiso 1 1 calc R . .
C3W C 0.8647(13) 1.0227(12) 0.2641(6) 0.077(4) Uani 1 1 d . . .
H3W H 0.8235 1.0705 0.2486 0.092 Uiso 1 1 calc R . .
C4W C 0.9452(14) 1.0530(11) 0.3004(6) 0.075(4) Uani 1 1 d . . .
H4W H 0.9606 1.1234 0.3110 0.090 Uiso 1 1 calc R . .
C5W C 1.0042(12) 0.9849(14) 0.3220(6) 0.085(5) Uani 1 1 d . . .
H5W H 1.0619 1.0090 0.3467 0.103 Uiso 1 1 calc R . .
C6W C 0.9834(10) 0.8810(10) 0.3092(5) 0.062(4) Uani 1 1 d . . .
H6W H 1.0237 0.8337 0.3257 0.074 Uiso 1 1 calc R . .
C1X C 0.7914(9) 0.6984(8) 0.1957(5) 0.047(3) Uani 1 1 d . . .
C2X C 0.8391(10) 0.7468(9) 0.1509(5) 0.053(3) Uani 1 1 d . . .
H2X H 0.9122 0.7883 0.1528 0.064 Uiso 1 1 calc R . .
C3X C 0.7829(12) 0.7358(9) 0.1047(5) 0.059(3) Uani 1 1 d . . .
H3X H 0.8179 0.7676 0.0745 0.071 Uiso 1 1 calc R . .
C4X C 0.6768(13) 0.6796(11) 0.1017(6) 0.070(4) Uani 1 1 d . . .
H4X H 0.6373 0.6730 0.0694 0.084 Uiso 1 1 calc R . .
C5X C 0.6278(11) 0.6334(11) 0.1439(6) 0.068(4) Uani 1 1 d . . .
H5X H 0.5538 0.5938 0.1411 0.082 Uiso 1 1 calc R . .
C6X C 0.6831(10) 0.6424(10) 0.1920(5) 0.059(3) Uani 1 1 d . . .
H6X H 0.6466 0.6102 0.2218 0.070 Uiso 1 1 calc R . .
C1Y C 0.9689(9) 0.5314(8) 0.1600(4) 0.040(3) Uani 1 1 d . . .
C2Y C 1.0417(10) 0.5830(9) 0.1233(4) 0.049(3) Uani 1 1 d . . .
H2Y H 1.1126 0.6213 0.1341 0.058 Uiso 1 1 calc R . .
C3Y C 1.0126(11) 0.5792(10) 0.0711(5) 0.058(3) Uani 1 1 d . . .
H3Y H 1.0638 0.6134 0.0461 0.070 Uiso 1 1 calc R . .
C4Y C 0.9078(12) 0.5250(10) 0.0558(5) 0.060(3) Uani 1 1 d . . .
H4Y H 0.8863 0.5227 0.0201 0.072 Uiso 1 1 calc R . .
C5Y C 0.8366(11) 0.4759(9) 0.0914(5) 0.061(3) Uani 1 1 d . . .
H5Y H 0.7654 0.4387 0.0802 0.073 Uiso 1 1 calc R . .
C6Y C 0.8638(10) 0.4779(9) 0.1437(5) 0.051(3) Uani 1 1 d . . .
H6Y H 0.8117 0.4432 0.1682 0.061 Uiso 1 1 calc R . .
C1Z C 1.1544(11) 0.5244(11) 0.2297(5) 0.056(3) Uani 1 1 d . . .
C2Z C 1.1978(13) 0.4634(14) 0.1978(7) 0.100(6) Uani 1 1 d . . .
H2Z H 1.1510 0.4284 0.1710 0.119 Uiso 1 1 calc R . .
C3Z C 1.3132(16) 0.4475(14) 0.2016(7) 0.091(5) Uani 1 1 d . . .
H3Z H 1.3396 0.3988 0.1790 0.109 Uiso 1 1 calc R . .
C4Z C 1.3819(16) 0.4970(17) 0.2347(8) 0.106(6) Uani 1 1 d . . .
H4Z H 1.4575 0.4830 0.2367 0.128 Uiso 1 1 calc R . .
C5Z C 1.3481(15) 0.5726(17) 0.2689(11) 0.137(8) Uani 1 1 d . . .
H5Z H 1.3996 0.6131 0.2921 0.164 Uiso 1 1 calc R . .
C6Z C 1.2288(16) 0.5829(15) 0.2654(9) 0.123(7) Uani 1 1 d . . .
H6Z H 1.2003 0.6306 0.2878 0.147 Uiso 1 1 calc R . .
B1 B 0.6173(13) 0.3304(13) 0.2392(7) 0.066(4) Uani 1 1 d . . .
F1 F 0.5398(7) 0.2731(7) 0.2688(4) 0.107(3) Uani 1 1 d . . .
F2 F 0.5723(7) 0.3467(8) 0.1921(4) 0.109(3) Uani 1 1 d . . .
F3 F 0.6554(7) 0.4222(6) 0.2638(3) 0.078(2) Uani 1 1 d . . .
F4 F 0.7129(7) 0.2822(6) 0.2315(3) 0.087(2) Uani 1 1 d . . .
B2 B 0.3242(10) 0.7413(8) 0.0386(5) 0.055(4) Uani 1 1 d D . .
F5 F 0.2768(6) 0.6780(5) 0.0009(2) 0.067(2) Uani 1 1 d D . .
F6 F 0.2522(10) 0.7395(10) 0.0810(4) 0.057(2) Uiso 0.50 1 d PD . .
F7 F 0.3726(10) 0.8360(7) 0.0279(5) 0.057(2) Uiso 0.50 1 d PD . .
F8 F 0.4152(9) 0.6946(9) 0.0603(5) 0.057(2) Uiso 0.50 1 d PD . .
F6X F 0.2919(12) 0.7201(11) 0.0857(4) 0.080(3) Uiso 0.50 1 d PD . .
F8X F 0.4437(9) 0.7487(11) 0.0351(6) 0.080(3) Uiso 0.50 1 d PD . .
F7X F 0.3104(13) 0.8409(8) 0.0233(5) 0.080(3) Uiso 0.50 1 d PD . .
B3 B 0.945(3) 0.381(2) 0.6032(10) 0.121(8) Uani 1 1 d U . .
F9 F 0.9352(15) 0.4334(13) 0.5627(6) 0.210(7) Uani 1 1 d U . .
F10 F 0.9872(16) 0.2952(13) 0.5839(7) 0.220(7) Uani 1 1 d U . .
F11 F 1.0173(11) 0.4271(9) 0.6376(4) 0.135(4) Uani 1 1 d U . .
F12 F 0.8467(16) 0.3443(16) 0.6244(7) 0.237(8) Uani 1 1 d 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'
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
C4S O1S C1S 94.4(14) . .
C2S C1S O1S 94.1(13) . .
C3S C2S C1S 101.4(12) . .
C2S C3S C4S 102.7(11) . .
O1S C4S C3S 97.5(14) . .
C8S O2S C5S 98.5(18) . .
C6S C7S C8S 102.7(13) . .
O2S C8S C7S 96.5(16) . .
O2S C5S C6S 99.7(16) . .
C7S C6S C5S 104.5(11) . .
C12S O3S C9S 111(3) . .
O3S C9S C10S 99(3) . .
C11S C10S C9S 117(4) . .
C12S C11S C10S 93(4) . .
O3S C12S C11S 117(4) . .
N1 Ag1 P1 158.7(3) . .
N2 Ag2 P2 176.8(3) . .
P3 Ag3 P4 177.04(10) . .
P3 Ag3 Ag3 90.23(7) . 2_675
P4 Ag3 Ag3 90.61(7) . 2_675
C1Y P1 C1Z 103.5(5) . .
C1Y P1 C27 103.9(5) . .
C1Z P1 C27 102.8(6) . .
C1Y P1 Ag1 117.0(4) . .
C1Z P1 Ag1 112.2(4) . .
C27 P1 Ag1 115.8(3) . .
C1X P2 C27 107.5(5) . .
C1X P2 C1W 106.1(5) . .
C27 P2 C1W 102.2(5) . .
C1X P2 Ag2 116.1(4) . .
C27 P2 Ag2 112.9(4) . .
C1W P2 Ag2 110.9(4) . .
C1U P3 C1V 102.3(5) . .
C1U P3 C28 104.7(4) . .
C1V P3 C28 104.7(5) . .
C1U P3 Ag3 113.7(3) . .
C1V P3 Ag3 116.1(4) . .
C28 P3 Ag3 113.9(3) . .
C1Q P4 C1R 103.3(5) . .
C1Q P4 C28 103.8(5) . 2_675
C1R P4 C28 105.1(4) . 2_675
C1Q P4 Ag3 116.2(4) . .
C1R P4 Ag3 115.1(4) . .
C28 P4 Ag3 112.0(3) 2_675 .
C1 N1 C5 120.0 . .
C1 N1 Ag1 125.2(5) . .
C5 N1 Ag1 111.6(5) . .
N1 C1 C2 120.0 . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C4 C3 C6 105.3(10) . .
C2 C3 C6 133.3(10) . .
C3 C4 C5 120.0 . .
C4 C5 N1 120.0 . .
C7 C6 C19 89.2(8) . .
C7 C6 C3 112.4(16) . .
C19 C6 C3 114.4(16) . .
C6 C7 C8 117.0(17) . .
C6 C7 C20 88.0(8) . .
C8 C7 C20 119.4(16) . .
C9 C8 C13 120.0 . .
C9 C8 C7 126.3(8) . .
C13 C8 C7 113.4(8) . .
C10 C9 C8 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 C8 120.0 . .
C18 N2 C14 119.6 . .
C18 N2 Ag2 113.5(4) . .
C14 N2 Ag2 123.8(4) . .
N2 C14 C15 120.3 . .
C16 C15 C14 120.1 . .
C15 C16 C17 119.6 . .
C15 C16 C19 123.0(7) . .
C17 C16 C19 114.9(7) . .
C16 C17 C18 120.3 . .
N2 C18 C17 120.1 . .
C20 C19 C6 88.3(8) . .
C20 C19 C16 113.3(16) . .
C6 C19 C16 114.2(15) . .
C19 C20 C7 89.8(8) . .
C19 C20 C21 118.6(18) . .
C7 C20 C21 120.5(17) . .
C22 C21 C26 120.0 . .
C22 C21 C20 123.6(17) . .
C26 C21 C20 114.5(17) . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C25 C26 C21 120.0 . .
P2 C27 P1 114.9(6) . .
P4 C28 P3 112.5(5) 2_675 .
C6Q C1Q C2Q 116.4(11) . .
C6Q C1Q P4 125.6(9) . .
C2Q C1Q P4 118.0(9) . .
C3Q C2Q C1Q 121.5(12) . .
C4Q C3Q C2Q 120.4(12) . .
C3Q C4Q C5Q 121.1(13) . .
C4Q C5Q C6Q 119.2(15) . .
C1Q C6Q C5Q 121.2(13) . .
C6R C1R C2R 119.2(10) . .
C6R C1R P4 121.2(8) . .
C2R C1R P4 119.6(9) . .
C3R C2R C1R 120.3(12) . .
C2R C3R C4R 119.7(12) . .
C5R C4R C3R 120.4(13) . .
C4R C5R C6R 121.3(14) . .
C1R C6R C5R 118.9(12) . .
C2U C1U C6U 116.6(9) . .
C2U C1U P3 118.1(8) . .
C6U C1U P3 125.3(7) . .
C3U C2U C1U 121.0(11) . .
C4U C3U C2U 120.4(12) . .
C3U C4U C5U 120.5(11) . .
C4U C5U C6U 121.0(10) . .
C5U C6U C1U 120.5(10) . .
C2V C1V C6V 120.0(10) . .
C2V C1V P3 120.9(9) . .
C6V C1V P3 119.1(9) . .
C1V C2V C3V 120.1(13) . .
C4V C3V C2V 119.6(14) . .
C5V C4V C3V 121.5(12) . .
C4V C5V C6V 118.8(14) . .
C1V C6V C5V 120.0(13) . .
C2W C1W C6W 119.5(12) . .
C2W C1W P2 121.4(10) . .
C6W C1W P2 118.7(10) . .
C1W C2W C3W 121.7(13) . .
C4W C3W C2W 117.6(13) . .
C3W C4W C5W 120.9(14) . .
C4W C5W C6W 122.2(14) . .
C1W C6W C5W 118.0(13) . .
C6X C1X C2X 117.7(11) . .
C6X C1X P2 120.1(9) . .
C2X C1X P2 122.2(9) . .
C3X C2X C1X 121.3(12) . .
C2X C3X C4X 120.2(13) . .
C5X C4X C3X 120.2(13) . .
C4X C5X C6X 121.3(13) . .
C1X C6X C5X 119.3(12) . .
C2Y C1Y C6Y 118.8(10) . .
C2Y C1Y P1 122.0(9) . .
C6Y C1Y P1 119.1(8) . .
C3Y C2Y C1Y 120.9(12) . .
C2Y C3Y C4Y 119.2(12) . .
C5Y C4Y C3Y 119.9(12) . .
C4Y C5Y C6Y 122.1(12) . .
C5Y C6Y C1Y 119.0(11) . .
C2Z C1Z C6Z 117.3(13) . .
C2Z C1Z P1 122.4(11) . .
C6Z C1Z P1 120.3(11) . .
C1Z C2Z C3Z 122.3(15) . .
C4Z C3Z C2Z 121.6(17) . .
C3Z C4Z C5Z 121.7(18) . .
C4Z C5Z C6Z 114.8(19) . .
C1Z C6Z C5Z 121.9(18) . .
F1 B1 F2 110.4(13) . .
F1 B1 F3 109.7(13) . .
F2 B1 F3 110.4(14) . .
F1 B1 F4 111.1(14) . .
F2 B1 F4 108.7(13) . .
F3 B1 F4 106.4(12) . .
F6X B2 F7 118.8(13) . .
F6X B2 F5 117.4(10) . .
F7 B2 F5 120.5(10) . .
F6X B2 F6 25.0(8) . .
F7 B2 F6 111.3(10) . .
F5 B2 F6 110.9(9) . .
F6X B2 F7X 113.5(11) . .
F7 B2 F7X 32.4(7) . .
F5 B2 F7X 105.6(10) . .
F6 B2 F7X 94.5(10) . .
F6X B2 F8X 109.7(11) . .
F7 B2 F8X 69.0(9) . .
F5 B2 F8X 108.4(9) . .
F6 B2 F8X 131.8(12) . .
F7X B2 F8X 100.8(9) . .
F6X B2 F8 76.1(10) . .
F7 B2 F8 104.2(10) . .
F5 B2 F8 106.7(9) . .
F6 B2 F8 101.1(9) . .
F7X B2 F8 136.0(11) . .
F8X B2 F8 40.3(7) . .
F6X F6 B2 68.3(13) . .
F7X F7 B2 80.4(11) . .
F7X F7 F8X 137.7(13) . .
B2 F7 F8X 58.5(7) . .
F8X F8 B2 68.1(8) . .
F8X F8 F6X 108.7(10) . .
B2 F8 F6X 47.8(6) . .
F6 F6X B2 86.7(15) . .
F6 F6X F8 142.7(17) . .
B2 F6X F8 56.1(7) . .
F8 F8X B2 71.6(8) . .
F8 F8X F7 117.0(11) . .
B2 F8X F7 52.5(6) . .
F7 F7X B2 67.2(10) . .
F9 B3 F11 114(2) . .
F9 B3 F12 113(3) . .
F11 B3 F12 112(2) . .
F9 B3 F10 103(2) . .
F11 B3 F10 108(3) . .
F12 B3 F10 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1S C4S 1.394(18) .
O1S C1S 1.486(18) .
C1S C2S 1.484(18) .
C2S C3S 1.476(17) .
C3S C4S 1.510(17) .
O2S C8S 1.41(2) .
O2S C5S 1.42(2) .
C7S C6S 1.436(18) .
C7S C8S 1.503(19) .
C5S C6S 1.473(18) .
O3S C12S 1.409(19) .
O3S C9S 1.420(19) .
C9S C10S 1.558(19) .
C10S C11S 1.50(2) .
C11S C12S 1.50(2) .
Ag1 N1 2.170(6) .
Ag1 P1 2.361(3) .
Ag2 N2 2.172(6) .
Ag2 P2 2.351(3) .
Ag3 P3 2.422(3) .
Ag3 P4 2.433(3) .
Ag3 Ag3 2.9999(18) 2_675
P1 C1Y 1.800(11) .
P1 C1Z 1.838(12) .
P1 C27 1.840(12) .
P2 C1X 1.810(12) .
P2 C27 1.829(11) .
P2 C1W 1.837(12) .
P3 C1U 1.797(10) .
P3 C1V 1.810(10) .
P3 C28 1.828(9) .
P4 C1Q 1.810(10) .
P4 C1R 1.812(11) .
P4 C28 1.826(9) 2_675
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C3 C6 1.63(2) .
C4 C5 1.3900 .
C6 C7 1.472(16) .
C6 C19 1.500(17) .
C7 C8 1.47(2) .
C7 C20 1.496(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 .
N2 C18 1.3834 .
N2 C14 1.3859 .
C14 C15 1.3926 .
C15 C16 1.3834 .
C16 C17 1.3860 .
C16 C19 1.69(2) .
C17 C18 1.3926 .
C19 C20 1.461(17) .
C20 C21 1.57(2) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C28 P4 1.826(9) 2_675
C1Q C6Q 1.339(16) .
C1Q C2Q 1.398(15) .
C2Q C3Q 1.374(17) .
C3Q C4Q 1.291(18) .
C4Q C5Q 1.356(19) .
C5Q C6Q 1.404(19) .
C1R C6R 1.382(15) .
C1R C2R 1.390(15) .
C2R C3R 1.366(16) .
C3R C4R 1.384(18) .
C4R C5R 1.331(18) .
C5R C6R 1.393(17) .
C1U C2U 1.390(14) .
C1U C6U 1.401(14) .
C2U C3U 1.389(16) .
C3U C4U 1.334(16) .
C4U C5U 1.346(16) .
C5U C6U 1.376(14) .
C1V C2V 1.338(15) .
C1V C6V 1.397(15) .
C2V C3V 1.409(18) .
C3V C4V 1.38(2) .
C4V C5V 1.34(2) .
C5V C6V 1.418(16) .
C1W C2W 1.357(16) .
C1W C6W 1.378(16) .
C2W C3W 1.411(18) .
C3W C4W 1.347(19) .
C4W C5W 1.35(2) .
C5W C6W 1.383(19) .
C1X C6X 1.380(15) .
C1X C2X 1.397(16) .
C2X C3X 1.357(16) .
C3X C4X 1.358(18) .
C4X C5X 1.335(19) .
C5X C6X 1.396(18) .
C1Y C2Y 1.388(14) .
C1Y C6Y 1.393(15) .
C2Y C3Y 1.382(16) .
C3Y C4Y 1.388(17) .
C4Y C5Y 1.344(17) .
C5Y C6Y 1.382(16) .
C1Z C2Z 1.305(18) .
C1Z C6Z 1.41(2) .
C2Z C3Z 1.43(2) .
C3Z C4Z 1.28(2) .
C4Z C5Z 1.42(3) .
C5Z C6Z 1.45(2) .
B1 F1 1.334(18) .
B1 F2 1.357(19) .
B1 F3 1.366(17) .
B1 F4 1.404(17) .
B2 F6X 1.290(12) .
B2 F7 1.315(12) .
B2 F5 1.334(14) .
B2 F6 1.385(12) .
B2 F7X 1.406(12) .
B2 F8X 1.414(13) .
B2 F8 1.446(13) .
F6 F6X 0.586(18) .
F7 F7X 0.764(16) .
F7 F8X 1.547(16) .
F8 F8X 0.985(16) .
F8 F6X 1.690(17) .
B3 F9 1.27(3) .
B3 F11 1.31(2) .
B3 F12 1.31(3) .
B3 F10 1.39(3) .
