#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:41:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179123 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/85/4308544.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_4308544
loop_
_publ_author_name
'Nancy L. S. Yue'
'Michael C. Jennings'
'Richard J. Puddephatt'
_publ_section_title
;
Disilver(I) Macrocycles: Variation of Cavity Size with Anion Binding
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1125
_journal_page_last               1131
_journal_paper_doi               10.1021/ic048549c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H47 Ag2 Cl4 F12 N8 O5 P2'
_chemical_formula_weight         1439.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.9990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.1405(4)
_cell_length_b                   21.1149(3)
_cell_length_c                   19.6972(3)
_cell_measurement_temperature    150(2)
_cell_volume                     11066.2(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/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  0.044
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            58919
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7296
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5752
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.32
_refine_diff_density_max         2.008
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         9726
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.098
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0959P)²+95.1945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                7021
_reflns_number_total             9726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048549csi20041015_044205_5.cif
_cod_data_source_block           2e.thf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.22514(3) 0.29448(3) 0.06097(4) 0.0701(2) Uani 1 1 d . . .
Ag2 Ag 0.01687(3) 0.42949(3) 0.05311(3) 0.0663(2) Uani 1 1 d . . .
N11 N 0.1900(2) 0.2081(3) 0.0192(3) 0.0416(13) Uani 1 1 d . . .
C12 C 0.1425(2) 0.2028(3) -0.0264(3) 0.0408(14) Uani 1 1 d . . .
H12A H 0.1250 0.2403 -0.0465 0.049 Uiso 1 1 calc R . .
C13 C 0.1185(2) 0.1458(3) -0.0450(3) 0.0368(14) Uani 1 1 d . . .
H13A H 0.0852 0.1442 -0.0779 0.044 Uiso 1 1 calc R . .
C14 C 0.1433(2) 0.0899(3) -0.0150(3) 0.0377(14) Uani 1 1 d . . .
C15 C 0.1924(3) 0.0949(3) 0.0297(3) 0.0451(16) Uani 1 1 d . . .
H15A H 0.2112 0.0580 0.0495 0.054 Uiso 1 1 calc R . .
C16 C 0.2138(3) 0.1535(4) 0.0451(3) 0.0480(17) Uani 1 1 d . . .
H16A H 0.2476 0.1559 0.0760 0.058 Uiso 1 1 calc R . .
N17 N 0.1195(2) 0.0308(2) -0.0315(3) 0.0477(14) Uani 1 1 d . . .
C18 C 0.1504(3) -0.0259(3) -0.0281(4) 0.063(2) Uani 1 1 d . . .
H18A H 0.1861 -0.0141 -0.0113 0.095 Uiso 1 1 calc R . .
H18B H 0.1419 -0.0449 -0.0759 0.095 Uiso 1 1 calc R . .
H18C H 0.1440 -0.0565 0.0053 0.095 Uiso 1 1 calc R . .
C19 C 0.0673(3) 0.0222(3) -0.0551(3) 0.0474(17) Uani 1 1 d . . .
O20 O 0.0481(2) -0.0212(2) -0.0944(3) 0.0591(14) Uani 1 1 d . . .
N21 N -0.0295(2) 0.3528(3) -0.0024(3) 0.0506(15) Uani 1 1 d . . .
C22 C -0.0136(3) 0.3117(3) -0.0426(3) 0.0465(17) Uani 1 1 d . . .
H22A H 0.0175 0.3199 -0.0501 0.056 Uiso 1 1 calc R . .
C23 C -0.0401(2) 0.2585(3) -0.0734(3) 0.0415(15) Uani 1 1 d . . .
H23A H -0.0275 0.2310 -0.1018 0.050 Uiso 1 1 calc R . .
C24 C -0.0858(2) 0.2454(3) -0.0624(3) 0.0421(15) Uani 1 1 d . . .
C25 C -0.1027(3) 0.2893(3) -0.0230(3) 0.0489(17) Uani 1 1 d . . .
H25A H -0.1343 0.2834 -0.0162 0.059 Uiso 1 1 calc R . .
C26 C -0.0740(3) 0.3406(3) 0.0058(4) 0.0533(18) Uani 1 1 d . . .
H26A H -0.0862 0.3694 0.0332 0.064 Uiso 1 1 calc R . .
N27 N -0.1137(2) 0.1910(3) -0.0906(3) 0.0464(14) Uani 1 1 d . . .
C28 C -0.1682(3) 0.1975(4) -0.1262(4) 0.059(2) Uani 1 1 d . . .
H28A H -0.1828 0.1559 -0.1432 0.088 Uiso 1 1 calc R . .
H28B H -0.1746 0.2264 -0.1672 0.088 Uiso 1 1 calc R . .
H28C H -0.1837 0.2146 -0.0921 0.088 Uiso 1 1 calc R . .
C29 C -0.0936(2) 0.1311(3) -0.0884(3) 0.0424(16) Uani 1 1 d . . .
O30 O -0.11928(18) 0.0879(2) -0.1229(2) 0.0542(13) Uani 1 1 d . . .
N31 N 0.2682(2) 0.3721(3) 0.1179(3) 0.0428(13) Uani 1 1 d . . .
C32 C 0.2529(2) 0.4323(3) 0.1111(3) 0.0416(15) Uani 1 1 d . . .
H32A H 0.2204 0.4416 0.0787 0.050 Uiso 1 1 calc R . .
C33 C 0.2818(2) 0.4817(3) 0.1487(3) 0.0368(13) Uani 1 1 d . . .
H33A H 0.2694 0.5239 0.1421 0.044 Uiso 1 1 calc R . .
C34 C 0.3293(2) 0.4687(3) 0.1965(3) 0.0306(12) Uani 1 1 d . . .
C35 C 0.3459(2) 0.4061(3) 0.2018(3) 0.0370(14) Uani 1 1 d . . .
H35A H 0.3786 0.3954 0.2325 0.044 Uiso 1 1 calc R . .
C36 C 0.3147(3) 0.3603(3) 0.1626(3) 0.0424(15) Uani 1 1 d . . .
H36A H 0.3265 0.3178 0.1671 0.051 Uiso 1 1 calc R . .
N37 N 0.36014(17) 0.5168(2) 0.2375(3) 0.0351(11) Uani 1 1 d . . .
C38 C 0.4139(2) 0.5174(4) 0.2443(4) 0.0550(19) Uani 1 1 d . . .
H38A H 0.4305 0.5531 0.2745 0.083 Uiso 1 1 calc R . .
H38B H 0.4174 0.5218 0.1966 0.083 Uiso 1 1 calc R . .
H38C H 0.4296 0.4777 0.2662 0.083 Uiso 1 1 calc R . .
C39 C 0.3424(2) 0.5655(3) 0.2682(3) 0.0335(13) Uani 1 1 d . . .
O40 O 0.36703(16) 0.6134(2) 0.2897(2) 0.0435(11) Uani 1 1 d . . .
N41 N 0.0556(2) 0.5101(2) 0.1123(3) 0.0421(13) Uani 1 1 d . . .
C42 C 0.0996(2) 0.5302(3) 0.1090(3) 0.0411(15) Uani 1 1 d . . .
H42A H 0.1132 0.5101 0.0763 0.049 Uiso 1 1 calc R . .
C43 C 0.1263(2) 0.5788(3) 0.1508(3) 0.0365(14) Uani 1 1 d . . .
H43A H 0.1572 0.5924 0.1460 0.044 Uiso 1 1 calc R . .
C44 C 0.1078(2) 0.6078(2) 0.1999(3) 0.0298(12) Uani 1 1 d . . .
C45 C 0.0613(2) 0.5872(3) 0.2027(3) 0.0392(14) Uani 1 1 d . . .
H45A H 0.0469 0.6063 0.2351 0.047 Uiso 1 1 calc R . .
C46 C 0.0366(2) 0.5394(3) 0.1585(3) 0.0423(15) Uani 1 1 d . . .
H46A H 0.0048 0.5262 0.1604 0.051 Uiso 1 1 calc R . .
N47 N 0.13316(17) 0.6578(2) 0.2442(2) 0.0315(11) Uani 1 1 d . . .
C48 C 0.1034(2) 0.7119(3) 0.2557(3) 0.0397(15) Uani 1 1 d . . .
H48A H 0.1259 0.7428 0.2877 0.060 Uiso 1 1 calc R . .
H48B H 0.0789 0.6969 0.2777 0.060 Uiso 1 1 calc R . .
H48C H 0.0858 0.7321 0.2096 0.060 Uiso 1 1 calc R . .
C49 C 0.1842(2) 0.6617(3) 0.2768(3) 0.0320(13) Uani 1 1 d . . .
O50 O 0.20364(15) 0.71162(18) 0.3036(2) 0.0397(10) Uani 1 1 d . . .
C51 C 0.0370(3) 0.0652(3) -0.0257(3) 0.0415(15) Uani 1 1 d . . .
C52 C -0.0115(3) 0.0793(3) -0.0663(3) 0.0436(16) Uani 1 1 d . . .
H52A H -0.0251 0.0614 -0.1128 0.052 Uiso 1 1 calc R . .
C53 C -0.0412(3) 0.1192(3) -0.0408(3) 0.0421(16) Uani 1 1 d . . .
C54 C -0.0224(3) 0.1418(3) 0.0294(3) 0.0413(15) Uani 1 1 d . . .
H54A H -0.0426 0.1686 0.0476 0.050 Uiso 1 1 calc R . .
C55 C 0.0250(3) 0.1256(3) 0.0722(3) 0.0465(17) Uani 1 1 d . . .
H55A H 0.0372 0.1401 0.1204 0.056 Uiso 1 1 calc R . .
C56 C 0.0555(3) 0.0879(3) 0.0456(3) 0.0467(17) Uani 1 1 d . . .
H56A H 0.0886 0.0775 0.0752 0.056 Uiso 1 1 calc R . .
C61 C 0.2927(2) 0.5567(3) 0.2809(3) 0.0304(12) Uani 1 1 d . . .
C62 C 0.2613(2) 0.6090(3) 0.2722(3) 0.0308(12) Uani 1 1 d . . .
H62A H 0.2713 0.6487 0.2585 0.037 Uiso 1 1 calc R . .
C63 C 0.2154(2) 0.6033(3) 0.2834(3) 0.0301(12) Uani 1 1 d . . .
C64 C 0.2019(2) 0.5464(3) 0.3070(3) 0.0334(13) Uani 1 1 d . . .
H64A H 0.1704 0.5424 0.3147 0.040 Uiso 1 1 calc R . .
C65 C 0.2345(2) 0.4951(3) 0.3195(3) 0.0341(13) Uani 1 1 d . . .
H65A H 0.2259 0.4566 0.3374 0.041 Uiso 1 1 calc R . .
C66 C 0.2799(2) 0.4999(3) 0.3058(3) 0.0323(13) Uani 1 1 d . . .
H66A H 0.3019 0.4646 0.3134 0.039 Uiso 1 1 calc R . .
P70 P 0.0000 0.16110(9) 0.7500 0.0243(4) Uani 1 2 d S . .
F71 F 0.02803(14) 0.21450(16) 0.80629(19) 0.0452(9) Uani 1 1 d . . .
F72 F 0.02845(13) 0.10746(16) 0.80545(17) 0.0383(8) Uani 1 1 d . . .
F73 F 0.04475(12) 0.16101(15) 0.71600(17) 0.0342(7) Uani 1 1 d . . .
P80 P 0.11530(7) 0.40734(9) -0.05981(9) 0.0466(4) Uani 1 1 d . . .
F81 F 0.1265(4) 0.3775(5) 0.0146(4) 0.181(4) Uani 1 1 d . . .
F82 F 0.1492(3) 0.4665(4) -0.0245(5) 0.148(3) Uani 1 1 d . . .
F83 F 0.1023(3) 0.4461(4) -0.1304(3) 0.135(3) Uani 1 1 d . . .
F84 F 0.0770(3) 0.3591(5) -0.1049(5) 0.174(4) Uani 1 1 d . . .
F85 F 0.0697(2) 0.4403(4) -0.0412(3) 0.115(2) Uani 1 1 d . . .
F86 F 0.1607(2) 0.3734(3) -0.0715(3) 0.0940(17) Uani 1 1 d . . .
P90 P 0.2610(3) 0.6675(3) 0.0597(5) 0.109(2) Uani 0.50 1 d PD A 1
F91 F 0.2719(10) 0.7277(8) 0.1136(12) 0.211(11) Uani 0.50 1 d PD A 1
F92 F 0.2979(7) 0.6885(11) 0.0200(10) 0.194(10) Uani 0.50 1 d PD A 1
F93 F 0.3024(6) 0.6333(8) 0.1170(8) 0.140(6) Uani 0.50 1 d PD A 1
F94 F 0.2166(5) 0.7064(6) 0.0024(7) 0.103(4) Uani 0.50 1 d PD A 1
F95 F 0.2394(13) 0.6173(9) -0.0044(12) 0.216(15) Uani 0.50 1 d PD A 1
F96 F 0.2177(10) 0.6268(13) 0.0795(18) 0.45(5) Uani 0.50 1 d PD A 1
C100 C 0.2290(6) 0.6461(8) 0.0050(8) 0.072(8) Uani 0.50 1 d PD B 2
H10A H 0.2096 0.6825 -0.0218 0.087 Uiso 0.50 1 calc PR B 2
H10B H 0.2625 0.6470 -0.0014 0.087 Uiso 0.50 1 calc PR B 2
Cl11 Cl 0.2373(5) 0.6567(4) 0.0968(5) 0.139(4) Uani 0.50 1 d PD B 2
Cl12 Cl 0.2017(7) 0.5839(6) -0.0296(6) 0.221(7) Uani 0.50 1 d PD B 2
C200 C 0.4388(7) 0.6699(10) 0.1927(9) 0.125(11) Uani 0.50 1 d PD C 1
H20A H 0.4380 0.6356 0.1581 0.150 Uiso 0.50 1 calc PR C 1
H20B H 0.4181 0.6554 0.2219 0.150 Uiso 0.50 1 calc PR C 1
Cl21 Cl 0.4094(8) 0.7308(7) 0.1455(6) 0.217(8) Uani 0.50 1 d PD C 1
Cl22 Cl 0.5000 0.6751(4) 0.2500 0.179(3) Uani 1 2 d SD . 1
C300 C 0.3510(10) 0.7230(11) 0.1524(16) 0.156(13) Uani 0.50 1 d PD D 2
H30A H 0.3524 0.7054 0.1996 0.187 Uiso 0.50 1 calc PR D 2
H30B H 0.3170 0.7401 0.1274 0.187 Uiso 0.50 1 calc PR D 2
Cl31 Cl 0.3690(4) 0.6696(5) 0.1016(6) 0.181(4) Uani 0.50 1 d PD D 2
Cl32 Cl 0.3971(8) 0.7781(8) 0.1599(5) 0.268(10) Uani 0.50 1 d PD D 2
C400 C 0.0000 0.6286(6) -0.2500 0.105(5) Uani 1 2 d SD . .
Cl41 Cl 0.04713(13) 0.58101(13) -0.18975(15) 0.0988(9) Uani 1 1 d D . .
O501 O 0.0813(3) 0.3500(4) 0.1568(4) 0.106(2) Uani 1 1 d . . .
C502 C 0.1315(5) 0.3745(6) 0.1929(8) 0.126(5) Uani 1 1 d . . .
H50A H 0.1332 0.3940 0.2393 0.151 Uiso 1 1 calc R . .
H50B H 0.1403 0.4069 0.1627 0.151 Uiso 1 1 calc R . .
C503 C 0.1706(7) 0.3134(10) 0.2060(12) 0.198(11) Uani 1 1 d . . .
H50C H 0.1994 0.3217 0.1890 0.238 Uiso 1 1 calc R . .
H50D H 0.1828 0.2993 0.2568 0.238 Uiso 1 1 calc R . .
C504 C 0.1356(11) 0.2712(8) 0.1613(18) 0.278(19) Uani 1 1 d . . .
H50E H 0.1408 0.2292 0.1850 0.334 Uiso 1 1 calc R . .
H50F H 0.1436 0.2667 0.1162 0.334 Uiso 1 1 calc R . .
C505 C 0.0814(7) 0.2869(5) 0.1420(6) 0.128(6) Uani 1 1 d . . .
H50G H 0.0635 0.2786 0.0905 0.153 Uiso 1 1 calc R . .
H50H H 0.0653 0.2621 0.1712 0.153 Uiso 1 1 calc R . .
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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N11 Ag1 N31 170.3(2) . . ?
N21 Ag2 N41 173.0(2) . . ?
C16 N11 C12 116.4(5) . . ?
C16 N11 Ag1 118.6(4) . . ?
C12 N11 Ag1 124.6(5) . . ?
N11 C12 C13 123.1(6) . . ?
C12 C13 C14 119.5(6) . . ?
C15 C14 C13 117.6(6) . . ?
C15 C14 N17 121.2(6) . . ?
C13 C14 N17 121.2(6) . . ?
C16 C15 C14 119.2(6) . . ?
N11 C16 C15 124.2(6) . . ?
C14 N17 C19 124.1(6) . . ?
C14 N17 C18 119.0(6) . . ?
C19 N17 C18 116.8(6) . . ?
O20 C19 N17 120.8(7) . . ?
O20 C19 C51 121.4(7) . . ?
N17 C19 C51 117.6(6) . . ?
C26 N21 C22 116.8(6) . . ?
C26 N21 Ag2 121.5(5) . . ?
C22 N21 Ag2 121.5(5) . . ?
N21 C22 C23 123.3(7) . . ?
C22 C23 C24 119.1(6) . . ?
C25 C24 N27 121.4(6) . . ?
C25 C24 C23 117.0(6) . . ?
N27 C24 C23 121.7(6) . . ?
C26 C25 C24 120.0(7) . . ?
N21 C26 C25 123.7(7) . . ?
C29 N27 C24 124.8(6) . . ?
C29 N27 C28 116.9(5) . . ?
C24 N27 C28 118.3(6) . . ?
O30 C29 N27 120.4(6) . . ?
O30 C29 C53 120.5(7) . . ?
N27 C29 C53 119.0(5) . . ?
C32 N31 C36 117.2(5) . . ?
C32 N31 Ag1 124.8(4) . . ?
C36 N31 Ag1 118.0(4) . . ?
N31 C32 C33 123.5(6) . . ?
C32 C33 C34 118.9(6) . . ?
C33 C34 C35 117.6(5) . . ?
C33 C34 N37 121.6(5) . . ?
C35 C34 N37 120.9(5) . . ?
C36 C35 C34 119.5(5) . . ?
N31 C36 C35 123.4(6) . . ?
C39 N37 C34 123.4(5) . . ?
C39 N37 C38 117.8(5) . . ?
C34 N37 C38 118.7(5) . . ?
O40 C39 N37 121.8(6) . . ?
O40 C39 C61 119.8(5) . . ?
N37 C39 C61 118.2(5) . . ?
C42 N41 C46 117.8(5) . . ?
C42 N41 Ag2 122.8(4) . . ?
C46 N41 Ag2 119.3(4) . . ?
N41 C42 C43 123.0(6) . . ?
C42 C43 C44 119.5(6) . . ?
C43 C44 C45 117.5(5) . . ?
C43 C44 N47 122.3(5) . . ?
C45 C44 N47 120.1(5) . . ?
C46 C45 C44 119.5(6) . . ?
N41 C46 C45 122.7(6) . . ?
C49 N47 C44 125.3(5) . . ?
C49 N47 C48 116.1(5) . . ?
C44 N47 C48 118.6(5) . . ?
O50 C49 N47 120.4(5) . . ?
O50 C49 C63 120.3(5) . . ?
N47 C49 C63 119.1(5) . . ?
C52 C51 C56 118.6(7) . . ?
C52 C51 C19 119.6(6) . . ?
C56 C51 C19 121.5(6) . . ?
C51 C52 C53 121.5(6) . . ?
C52 C53 C54 119.2(6) . . ?
C52 C53 C29 117.6(5) . . ?
C54 C53 C29 123.0(7) . . ?
C55 C54 C53 120.1(7) . . ?
C54 C55 C56 120.6(6) . . ?
C55 C56 C51 119.7(6) . . ?
C66 C61 C62 120.3(5) . . ?
C66 C61 C39 121.7(5) . . ?
C62 C61 C39 117.9(5) . . ?
C63 C62 C61 119.9(5) . . ?
C62 C63 C64 120.1(5) . . ?
C62 C63 C49 117.8(5) . . ?
C64 C63 C49 121.9(5) . . ?
C63 C64 C65 119.9(6) . . ?
C64 C65 C66 120.3(6) . . ?
C61 C66 C65 119.5(5) . . ?
F72 P70 F72 89.6(3) 2_556 . ?
F72 P70 F71 179.15(19) 2_556 . ?
F72 P70 F71 90.09(19) . . ?
F72 P70 F71 90.09(19) 2_556 2_556 ?
F72 P70 F71 179.15(19) . 2_556 ?
F71 P70 F71 90.2(3) . 2_556 ?
F72 P70 F73 89.87(17) 2_556 2_556 ?
F72 P70 F73 90.03(17) . 2_556 ?
F71 P70 F73 89.34(18) . 2_556 ?
F71 P70 F73 90.75(18) 2_556 2_556 ?
F72 P70 F73 90.03(17) 2_556 . ?
F72 P70 F73 89.87(17) . . ?
F71 P70 F73 90.75(18) . . ?
F71 P70 F73 89.34(18) 2_556 . ?
F73 P70 F73 179.9(3) 2_556 . ?
F81 P80 F84 99.6(6) . . ?
F81 P80 F86 91.7(5) . . ?
F84 P80 F86 93.7(4) . . ?
F81 P80 F83 172.1(5) . . ?
F84 P80 F83 85.1(6) . . ?
F86 P80 F83 94.3(3) . . ?
F81 P80 F82 89.9(6) . . ?
F84 P80 F82 169.1(6) . . ?
F86 P80 F82 91.3(4) . . ?
F83 P80 F82 84.8(5) . . ?
F81 P80 F85 83.7(5) . . ?
F84 P80 F85 87.5(4) . . ?
F86 P80 F85 175.4(4) . . ?
F83 P80 F85 90.2(4) . . ?
F82 P80 F85 88.3(4) . . ?
F93 P90 F92 91.9(9) . . ?
F93 P90 F95 105.9(13) . . ?
F92 P90 F95 86.4(15) . . ?
F93 P90 F94 176.6(10) . . ?
F92 P90 F94 89.8(9) . . ?
F95 P90 F94 77.2(12) . . ?
F93 P90 F91 87.1(11) . . ?
F92 P90 F91 95.2(13) . . ?
F95 P90 F91 166.9(14) . . ?
F94 P90 F91 89.7(10) . . ?
F93 P90 F96 91.4(12) . . ?
F92 P90 F96 160.1(17) . . ?
F95 P90 F96 73.8(11) . . ?
F94 P90 F96 88.1(11) . . ?
F91 P90 F96 104.6(17) . . ?
Cl12 C100 Cl11 115.9(11) . . ?
Cl21 C200 Cl22 122.1(16) . . ?
C200 Cl22 C200 172.8(15) . 2_655 ?
Cl31 C300 Cl32 98.1(12) . . ?
Cl41 C400 Cl41 111.1(7) 2_554 . ?
C505 O501 C502 112.5(11) . . ?
O501 C502 C503 106.8(11) . . ?
C504 C503 C502 95.8(15) . . ?
C503 C504 C505 118.1(15) . . ?
O501 C505 C504 103.8(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N11 2.111(5) . ?
Ag1 N31 2.128(5) . ?
Ag2 N21 2.143(5) . ?
Ag2 N41 2.148(5) . ?
N11 C16 1.347(9) . ?
N11 C12 1.348(8) . ?
C12 C13 1.371(8) . ?
C13 C14 1.400(9) . ?
C14 C15 1.380(9) . ?
C14 N17 1.403(8) . ?
C15 C16 1.366(10) . ?
N17 C19 1.403(9) . ?
N17 C18 1.468(9) . ?
C19 O20 1.206(8) . ?
C19 C51 1.484(10) . ?
N21 C26 1.337(9) . ?
N21 C22 1.347(9) . ?
C22 C23 1.374(9) . ?
C23 C24 1.401(9) . ?
C24 C25 1.388(10) . ?
C24 N27 1.400(8) . ?
C25 C26 1.361(10) . ?
N27 C29 1.379(9) . ?
N27 C28 1.473(9) . ?
C29 O30 1.223(7) . ?
C29 C53 1.491(9) . ?
N31 C32 1.334(8) . ?
N31 C36 1.340(8) . ?
C32 C33 1.381(8) . ?
C33 C34 1.390(8) . ?
C34 C35 1.393(8) . ?
C34 N37 1.407(7) . ?
C35 C36 1.365(9) . ?
N37 C39 1.368(7) . ?
N37 C38 1.475(8) . ?
C39 O40 1.221(7) . ?
C39 C61 1.510(8) . ?
N41 C42 1.333(8) . ?
N41 C46 1.344(9) . ?
C42 C43 1.376(8) . ?
C43 C44 1.381(8) . ?
C44 C45 1.396(9) . ?
C44 N47 1.408(7) . ?
C45 C46 1.367(9) . ?
N47 C49 1.371(7) . ?
N47 C48 1.477(7) . ?
C49 O50 1.225(7) . ?
C49 C63 1.495(7) . ?
C51 C52 1.371(9) . ?
C51 C56 1.413(9) . ?
C52 C53 1.390(10) . ?
C53 C54 1.393(8) . ?
C54 C55 1.370(10) . ?
C55 C56 1.391(10) . ?
C61 C66 1.386(8) . ?
C61 C62 1.390(8) . ?
C62 C63 1.385(8) . ?
C63 C64 1.386(8) . ?
C64 C65 1.388(8) . ?
C65 C66 1.392(8) . ?
P70 F72 1.596(3) 2_556 ?
P70 F72 1.596(3) . ?
P70 F71 1.598(3) . ?
P70 F71 1.598(3) 2_556 ?
P70 F73 1.607(3) 2_556 ?
P70 F73 1.607(3) . ?
P80 F81 1.531(7) . ?
P80 F84 1.538(7) . ?
P80 F86 1.546(5) . ?
P80 F83 1.551(6) . ?
P80 F82 1.587(7) . ?
P80 F85 1.603(7) . ?
P90 F93 1.515(14) . ?
P90 F92 1.554(14) . ?
P90 F95 1.609(17) . ?
P90 F94 1.610(12) . ?
P90 F91 1.622(17) . ?
P90 F96 1.64(2) . ?
C100 Cl12 1.562(17) . ?
C100 Cl11 1.760(14) . ?
C200 Cl21 1.643(16) . ?
C200 Cl22 1.729(17) . ?
Cl22 C200 1.729(17) 2_655 ?
C300 Cl31 1.690(17) . ?
C300 Cl32 1.713(19) . ?
C400 Cl41 1.775(8) 2_554 ?
C400 Cl41 1.775(8) . ?
O501 C505 1.363(12) . ?
O501 C502 1.454(15) . ?
C502 C503 1.66(2) . ?
C503 C504 1.41(3) . ?
C504 C505 1.48(3) . ?
