#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:47:27 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178916 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/45/4114561.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_4114561
loop_
_publ_author_name
'Yong Cui'
'Chuan He'
_publ_section_title
;
 Efficient Aziridination of Olefins Catalyzed by a Unique Disilver(I)
 Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16202
_journal_page_last               16203
_journal_paper_doi               10.1021/ja038668b
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C67 H93 Ag2 F6 N6 O10 S2'
_chemical_formula_weight         1536.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.752(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.194(3)
_cell_length_b                   14.666(3)
_cell_length_c                   30.836(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7082(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27926
_diffrn_reflns_theta_full        22.51
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.687
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             3188
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         9263
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+63.2092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                8949
_reflns_number_total             9263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja038668bsi20031113_013154_2.cif
_cod_data_source_block           compound_2
_cod_database_code               4114561
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.15366(3) 0.07872(4) 0.151104(19) 0.02038(17) Uani 1 1 d .
Ag2 Ag 0.00409(3) -0.00208(4) 0.091385(19) 0.02132(17) Uani 1 1 d .
C1 C 0.2649(5) 0.2040(6) 0.1043(3) 0.0261(19) Uani 1 1 d .
H1A H 0.2383 0.2503 0.1163 0.031 Uiso 1 1 calc R
C2 C 0.3297(5) 0.2274(6) 0.0842(3) 0.0244(18) Uani 1 1 d .
H2A H 0.3453 0.2881 0.0829 0.029 Uiso 1 1 calc R
C3 C 0.3710(5) 0.1601(6) 0.0661(2) 0.0228(18) Uani 1 1 d .
C4 C 0.3411(5) 0.0716(5) 0.0679(3) 0.0227(18) Uani 1 1 d .
H4A H 0.3662 0.0246 0.0555 0.027 Uiso 1 1 calc R
C5 C 0.2755(4) 0.0510(5) 0.0875(2) 0.0173(17) Uani 1 1 d .
C6 C 0.4462(5) 0.1830(5) 0.0460(3) 0.0234(18) Uani 1 1 d .
C7 C 0.5110(7) 0.2369(9) 0.0790(4) 0.070(2) Uani 1 1 d .
H7A H 0.4848 0.2908 0.0870 0.105 Uiso 1 1 calc R
H7B H 0.5565 0.2539 0.0658 0.105 Uiso 1 1 calc R
H7C H 0.5335 0.2007 0.1053 0.105 Uiso 1 1 calc R
C8 C 0.4890(7) 0.0974(9) 0.0337(4) 0.070(2) Uani 1 1 d .
H8A H 0.5355 0.1146 0.0214 0.105 Uiso 1 1 calc R
H8B H 0.4481 0.0627 0.0119 0.105 Uiso 1 1 calc R
H8C H 0.5103 0.0610 0.0601 0.105 Uiso 1 1 calc R
C9 C 0.4129(7) 0.2364(9) 0.0035(4) 0.070(2) Uani 1 1 d .
H9A H 0.3855 0.2909 0.0100 0.105 Uiso 1 1 calc R
H9B H 0.3724 0.2000 -0.0176 0.105 Uiso 1 1 calc R
H9C H 0.4595 0.2524 -0.0090 0.105 Uiso 1 1 calc R
C10 C 0.2431(4) -0.0441(5) 0.0894(2) 0.0189(17) Uani 1 1 d .
C11 C 0.2656(4) -0.1141(5) 0.0641(2) 0.0199(17) Uani 1 1 d .
H11A H 0.2972 -0.1006 0.0436 0.024 Uiso 1 1 calc R
C12 C 0.2416(4) -0.2040(5) 0.0691(2) 0.0201(17) Uani 1 1 d .
C13 C 0.1926(4) -0.2183(5) 0.0989(2) 0.0202(17) Uani 1 1 d .
H13A H 0.1769 -0.2772 0.1045 0.024 Uiso 1 1 calc R
C14 C 0.1666(4) -0.1451(5) 0.1208(3) 0.0206(18) Uani 1 1 d .
C15 C 0.2696(5) -0.2843(5) 0.0436(3) 0.0208(17) Uani 1 1 d .
C16 C 0.1931(5) -0.3457(6) 0.0245(3) 0.038(2) Uani 1 1 d .
H16A H 0.2105 -0.3958 0.0089 0.057 Uiso 1 1 calc R
H16B H 0.1495 -0.3114 0.0042 0.057 Uiso 1 1 calc R
H16C H 0.1712 -0.3686 0.0486 0.057 Uiso 1 1 calc R
C17 C 0.3368(5) -0.3386(6) 0.0778(3) 0.036(2) Uani 1 1 d .
H17A H 0.3853 -0.3003 0.0900 0.053 Uiso 1 1 calc R
H17B H 0.3545 -0.3902 0.0632 0.053 Uiso 1 1 calc R
H17C H 0.3129 -0.3592 0.1015 0.053 Uiso 1 1 calc R
C18 C 0.3058(6) -0.2518(6) 0.0058(3) 0.039(2) Uani 1 1 d .
H18A H 0.3541 -0.2129 0.0176 0.058 Uiso 1 1 calc R
H18B H 0.2629 -0.2184 -0.0155 0.058 Uiso 1 1 calc R
H18C H 0.3236 -0.3034 -0.0087 0.058 Uiso 1 1 calc R
C19 C 0.1061(4) -0.1611(5) 0.1499(2) 0.0200(17) Uani 1 1 d .
C20 C 0.1243(5) -0.2271(5) 0.1833(2) 0.0195(17) Uani 1 1 d .
H20A H 0.1738 -0.2616 0.1873 0.023 Uiso 1 1 calc R
C21 C 0.0699(4) -0.2424(5) 0.2108(2) 0.0191(17) Uani 1 1 d .
C22 C -0.0035(5) -0.1878(5) 0.2021(3) 0.0228(18) Uani 1 1 d .
H22A H -0.0427 -0.1947 0.2193 0.027 Uiso 1 1 calc R
C23 C -0.0176(5) -0.1241(5) 0.1683(3) 0.0220(18) Uani 1 1 d .
H23A H -0.0669 -0.0890 0.1635 0.026 Uiso 1 1 calc R
C24 C 0.0838(4) -0.3154(5) 0.2472(2) 0.0209(17) Uani 1 1 d .
C25 C 0.1718(5) -0.3605(6) 0.2549(3) 0.030(2) Uani 1 1 d .
H25A H 0.2156 -0.3156 0.2651 0.045 Uiso 1 1 calc R
H25B H 0.1777 -0.3866 0.2273 0.045 Uiso 1 1 calc R
H25C H 0.1773 -0.4076 0.2771 0.045 Uiso 1 1 calc R
C26 C 0.0151(5) -0.3887(6) 0.2310(3) 0.032(2) Uani 1 1 d .
H26A H -0.0405 -0.3616 0.2263 0.049 Uiso 1 1 calc R
H26B H 0.0215 -0.4358 0.2532 0.049 Uiso 1 1 calc R
H26C H 0.0213 -0.4144 0.2034 0.049 Uiso 1 1 calc R
C27 C 0.0751(5) -0.2743(6) 0.2910(3) 0.032(2) Uani 1 1 d .
H27A H 0.0200 -0.2463 0.2864 0.047 Uiso 1 1 calc R
H27B H 0.1187 -0.2292 0.3010 0.047 Uiso 1 1 calc R
H27C H 0.0810 -0.3214 0.3132 0.047 Uiso 1 1 calc R
C28 C 0.0671(4) 0.0956(5) 0.0140(2) 0.0180(17) Uani 1 1 d .
H28A H 0.0790 0.0360 0.0073 0.022 Uiso 1 1 calc R
C29 C 0.0873(4) 0.1649(5) -0.0115(2) 0.0198(17) Uani 1 1 d .
H29A H 0.1125 0.1514 -0.0347 0.024 Uiso 1 1 calc R
C30 C 0.0704(4) 0.2544(5) -0.0029(2) 0.0169(16) Uani 1 1 d .
C31 C 0.0354(4) 0.2693(5) 0.0335(2) 0.0190(17) Uani 1 1 d .
H31A H 0.0251 0.3286 0.0414 0.023 Uiso 1 1 calc R
C32 C 0.0156(4) 0.1963(5) 0.0580(2) 0.0141(16) Uani 1 1 d .
C33 C 0.0931(5) 0.3317(5) -0.0313(3) 0.0239(18) Uani 1 1 d .
C34 C 0.1904(6) 0.3339(7) -0.0241(4) 0.048(3) Uani 1 1 d .
H34A H 0.2055 0.3816 -0.0420 0.072 Uiso 1 1 calc R
H34B H 0.2096 0.2764 -0.0327 0.072 Uiso 1 1 calc R
H34C H 0.2171 0.3452 0.0070 0.072 Uiso 1 1 calc R
C35 C 0.0511(6) 0.3128(6) -0.0806(3) 0.041(2) Uani 1 1 d .
H35A H -0.0098 0.3119 -0.0852 0.062 Uiso 1 1 calc R
H35B H 0.0700 0.2548 -0.0888 0.062 Uiso 1 1 calc R
H35C H 0.0665 0.3598 -0.0987 0.062 Uiso 1 1 calc R
C36 C 0.0625(6) 0.4234(6) -0.0194(3) 0.035(2) Uani 1 1 d .
H36A H 0.0016 0.4219 -0.0240 0.053 Uiso 1 1 calc R
H36B H 0.0774 0.4696 -0.0381 0.053 Uiso 1 1 calc R
H36C H 0.0890 0.4369 0.0114 0.053 Uiso 1 1 calc R
C37 C -0.0178(4) 0.2137(4) 0.0981(2) 0.0146(16) Uani 1 1 d .
C38 C -0.0715(5) 0.2871(5) 0.1005(2) 0.0199(17) Uani 1 1 d .
H38A H -0.0898 0.3255 0.0759 0.024 Uiso 1 1 calc R
C39 C -0.0979(4) 0.3032(5) 0.1397(2) 0.0194(17) Uani 1 1 d .
C40 C -0.0691(5) 0.2421(5) 0.1743(3) 0.0230(18) Uani 1 1 d .
H40A H -0.0858 0.2493 0.2008 0.028 Uiso 1 1 calc R
C41 C -0.0155(4) 0.1698(5) 0.1704(2) 0.0167(16) Uani 1 1 d .
C42 C -0.1557(5) 0.3836(5) 0.1437(3) 0.0227(18) Uani 1 1 d .
C43 C -0.1401(7) 0.4645(6) 0.1158(4) 0.051(3) Uani 1 1 d .
H43A H -0.0824 0.4854 0.1270 0.077 Uiso 1 1 calc R
H43B H -0.1788 0.5130 0.1179 0.077 Uiso 1 1 calc R
H43C H -0.1492 0.4463 0.0851 0.077 Uiso 1 1 calc R
C44 C -0.1420(5) 0.4139(6) 0.1921(3) 0.033(2) Uani 1 1 d .
H44A H -0.0844 0.4352 0.2033 0.049 Uiso 1 1 calc R
H44B H -0.1518 0.3634 0.2100 0.049 Uiso 1 1 calc R
H44C H -0.1810 0.4622 0.1938 0.049 Uiso 1 1 calc R
C45 C -0.2489(5) 0.3514(6) 0.1260(3) 0.039(2) Uani 1 1 d .
H45A H -0.2869 0.4006 0.1279 0.059 Uiso 1 1 calc R
H45B H -0.2594 0.3010 0.1437 0.059 Uiso 1 1 calc R
H45C H -0.2583 0.3326 0.0953 0.059 Uiso 1 1 calc R
C46 C 0.0207(4) 0.1080(5) 0.2083(2) 0.0174(16) Uani 1 1 d .
N6 N 0.1002(4) 0.0737(4) 0.2107(2) 0.0195(14) Uani 1 1 d .
C48 C 0.1353(5) 0.0229(5) 0.2463(2) 0.0224(18) Uani 1 1 d .
H48A H 0.1894 -0.0006 0.2483 0.027 Uiso 1 1 calc R
C49 C 0.0978(5) 0.0023(6) 0.2806(3) 0.0258(18) Uani 1 1 d .
H49A H 0.1263 -0.0331 0.3048 0.031 Uiso 1 1 calc R
C50 C 0.0155(5) 0.0361(5) 0.2779(2) 0.0185(17) Uani 1 1 d .
C51 C -0.0215(5) 0.0889(5) 0.2410(3) 0.0230(18) Uani 1 1 d .
H51A H -0.0760 0.1121 0.2381 0.028 Uiso 1 1 calc R
C52 C -0.0324(5) 0.0162(6) 0.3138(3) 0.0282(19) Uani 1 1 d .
C53 C -0.1182(6) -0.0289(7) 0.2912(3) 0.046(3) Uani 1 1 d .
H53A H -0.1081 -0.0861 0.2783 0.070 Uiso 1 1 calc R
H53B H -0.1503 0.0104 0.2681 0.070 Uiso 1 1 calc R
H53C H -0.1500 -0.0392 0.3132 0.070 Uiso 1 1 calc R
C54 C -0.0482(6) 0.1073(7) 0.3347(3) 0.046(3) Uani 1 1 d .
H54A H 0.0056 0.1351 0.3489 0.070 Uiso 1 1 calc R
H54B H -0.0801 0.0970 0.3565 0.070 Uiso 1 1 calc R
H54C H -0.0798 0.1470 0.3116 0.070 Uiso 1 1 calc R
C55 C 0.0173(6) -0.0462(6) 0.3513(3) 0.038(2) Uani 1 1 d .
H55A H 0.0278 -0.1037 0.3388 0.057 Uiso 1 1 calc R
H55B H -0.0154 -0.0558 0.3728 0.057 Uiso 1 1 calc R
H55C H 0.0708 -0.0181 0.3658 0.057 Uiso 1 1 calc R
C56 C -0.2455(5) 0.0500(6) 0.1137(3) 0.029(2) Uani 1 1 d .
C57 C 0.3467(5) 0.8963(6) 0.3267(3) 0.031(2) Uani 1 1 d .
C58 C 0.5273(7) 0.8671(8) 0.1079(4) 0.057(3) Uiso 1 1 d .
H58A H 0.5637 0.9092 0.0977 0.085 Uiso 1 1 calc R
H58B H 0.4764 0.8569 0.0844 0.085 Uiso 1 1 calc R
H58C H 0.5569 0.8103 0.1157 0.085 Uiso 1 1 calc R
C59 C 0.5059(10) 0.9024(12) 0.1448(5) 0.095(5) Uiso 1 1 d D
C60 C 0.4259(13) 0.8558(14) 0.1959(7) 0.137(7) Uiso 1 1 d .
H60A H 0.3950 0.9131 0.1934 0.164 Uiso 1 1 calc R
H60B H 0.4764 0.8620 0.2207 0.164 Uiso 1 1 calc R
C61 C 0.3727(7) 0.7856(8) 0.2074(4) 0.058(3) Uiso 1 1 d .
H61A H 0.3575 0.8023 0.2345 0.088 Uiso 1 1 calc R
H61B H 0.4034 0.7290 0.2119 0.088 Uiso 1 1 calc R
H61C H 0.3218 0.7790 0.1836 0.088 Uiso 1 1 calc R
C62 C 0.6593(9) 0.1715(10) 0.2029(5) 0.087(4) Uiso 1 1 d .
H62A H 0.6889 0.1387 0.1845 0.131 Uiso 1 1 calc R
H62B H 0.6264 0.2198 0.1857 0.131 Uiso 1 1 calc R
H62C H 0.6220 0.1308 0.2132 0.131 Uiso 1 1 calc R
C63 C 0.7204(6) 0.2097(7) 0.2409(3) 0.042(2) Uiso 1 1 d .
C64 C 0.7409(7) 0.2913(8) 0.3110(4) 0.062(3) Uiso 1 1 d .
H64A H 0.7198 0.3501 0.3178 0.074 Uiso 1 1 calc R
H64B H 0.7985 0.2997 0.3077 0.074 Uiso 1 1 calc R
C65 C 0.7423(8) 0.2270(9) 0.3480(4) 0.070(3) Uiso 1 1 d .
H65A H 0.7785 0.2507 0.3754 0.104 Uiso 1 1 calc R
H65B H 0.7638 0.1691 0.3414 0.104 Uiso 1 1 calc R
H65C H 0.6854 0.2195 0.3515 0.104 Uiso 1 1 calc R
C66 C 0.4848(11) 0.4727(12) 0.9826(5) 0.113(6) Uiso 1 1 d .
H66A H 0.5004 0.4106 0.9921 0.135 Uiso 1 1 calc R
H66B H 0.5136 0.4875 0.9595 0.135 Uiso 1 1 calc R
C67 C 0.3884(16) 0.4752(17) 0.9615(8) 0.164(9) Uiso 1 1 d D
C68 C 0.348(2) 0.527(2) 0.9909(11) 0.114(11) Uiso 0.50 1 d PD
H68A H 0.2872 0.5300 0.9779 0.171 Uiso 0.50 1 calc PR
H68B H 0.3707 0.5879 0.9946 0.171 Uiso 0.50 1 calc PR
H68C H 0.3585 0.4979 1.0197 0.171 Uiso 0.50 1 calc PR
C68A C 0.366(3) 0.398(3) 0.9279(14) 0.19(2) Uiso 0.50 1 d PD
H68D H 0.3056 0.3985 0.9141 0.279 Uiso 0.50 1 calc PR
H68E H 0.3812 0.3406 0.9430 0.279 Uiso 0.50 1 calc PR
H68F H 0.3966 0.4050 0.9053 0.279 Uiso 0.50 1 calc PR
F1 F -0.2560(3) 0.1389(3) 0.10666(18) 0.0443(13) Uani 1 1 d .
F2 F -0.3136(3) 0.0188(4) 0.12564(17) 0.0433(13) Uani 1 1 d .
F3 F -0.1787(3) 0.0402(4) 0.15004(16) 0.0440(13) Uani 1 1 d .
F4 F 0.4106(4) 0.9266(4) 0.3107(2) 0.0576(16) Uani 1 1 d .
F5 F 0.2796(3) 0.8875(4) 0.29087(17) 0.0544(16) Uani 1 1 d .
F6 F 0.3674(3) 0.8111(3) 0.34099(17) 0.0352(12) Uani 1 1 d .
N1 N 0.2390(4) 0.1177(4) 0.1071(2) 0.0196(14) Uani 1 1 d .
N2 N 0.1918(4) -0.0595(4) 0.1168(2) 0.0190(14) Uani 1 1 d .
N3 N 0.0352(4) -0.1093(4) 0.1419(2) 0.0186(14) Uani 1 1 d .
N5 N 0.0093(4) 0.1550(4) 0.1319(2) 0.0190(14) Uani 1 1 d .
N4 N 0.0304(3) 0.1098(4) 0.04859(19) 0.0158(13) Uani 1 1 d .
O1 O -0.1516(3) 0.0324(4) 0.05864(19) 0.0325(14) Uani 1 1 d .
O2 O -0.3036(3) 0.0108(5) 0.03136(19) 0.0390(15) Uani 1 1 d .
O3 O -0.2166(4) -0.1022(4) 0.0806(2) 0.0464(17) Uani 1 1 d .
O4 O 0.4030(5) 0.9651(5) 0.4037(2) 0.061(2) Uani 1 1 d .
O5 O 0.3049(4) 1.0556(4) 0.3480(2) 0.0406(16) Uani 1 1 d .
O6 O 0.2517(4) 0.9232(4) 0.3791(3) 0.0549(19) Uani 1 1 d .
O7 O 0.4500(6) 0.8442(7) 0.1602(3) 0.092(3) Uiso 1 1 d .
O8 O 0.5025(17) 0.9739(16) 0.1629(8) 0.279(11) Uiso 1 1 d D
O9 O 0.6865(4) 0.2568(5) 0.2692(2) 0.0505(17) Uiso 1 1 d .
O10 O 0.7971(5) 0.2031(6) 0.2480(3) 0.068(2) Uiso 1 1 d .
S1 S -0.22785(12) -0.01047(14) 0.06529(7) 0.0261(5) Uani 1 1 d .
S2 S 0.32365(14) 0.96915(15) 0.36967(7) 0.0306(5) Uani 1 1 d .
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'
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'
S S 0.1246 0.1234 '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'
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
N6 Ag1 N1 159.7(2) .
N6 Ag1 N2 121.8(2) .
N1 Ag1 N2 71.7(2) .
N6 Ag1 N5 71.1(2) .
N1 Ag1 N5 114.9(2) .
N2 Ag1 N5 126.11(19) .
N6 Ag1 Ag2 94.20(15) .
N1 Ag1 Ag2 105.32(15) .
N2 Ag1 Ag2 69.36(14) .
N5 Ag1 Ag2 57.14(14) .
N3 Ag2 N4 156.4(2) .
N3 Ag2 O1 117.2(2) .
N4 Ag2 O1 86.40(19) .
N3 Ag2 N5 108.7(2) .
N4 Ag2 N5 69.1(2) .
O1 Ag2 N5 85.53(18) .
N3 Ag2 Ag1 80.63(15) .
N4 Ag2 Ag1 79.59(15) .
O1 Ag2 Ag1 139.73(14) .
N5 Ag2 Ag1 54.20(12) .
N1 C1 C2 123.0(7) .
C3 C2 C1 120.0(8) .
C2 C3 C4 116.0(7) .
C2 C3 C6 121.3(7) .
C4 C3 C6 122.7(7) .
C5 C4 C3 122.5(7) .
N1 C5 C4 120.3(7) .
N1 C5 C10 117.1(6) .
C4 C5 C10 122.6(7) .
C7 C6 C9 110.6(9) .
C7 C6 C8 108.7(8) .
C9 C6 C8 107.2(8) .
C7 C6 C3 109.6(7) .
C9 C6 C3 108.6(7) .
C8 C6 C3 112.1(7) .
N2 C10 C11 121.3(7) .
N2 C10 C5 117.4(6) .
C11 C10 C5 121.3(6) .
C10 C11 C12 121.0(7) .
C13 C12 C11 116.2(7) .
C13 C12 C15 121.2(7) .
C11 C12 C15 122.6(6) .
C12 C13 C14 120.4(7) .
N2 C14 C13 122.9(7) .
N2 C14 C19 117.6(7) .
C13 C14 C19 119.5(7) .
C18 C15 C16 109.0(7) .
C18 C15 C17 110.3(7) .
C16 C15 C17 108.9(7) .
C18 C15 C12 112.0(6) .
C16 C15 C12 109.4(6) .
C17 C15 C12 107.2(6) .
N3 C19 C20 122.5(6) .
N3 C19 C14 117.3(6) .
C20 C19 C14 120.2(6) .
C21 C20 C19 121.2(7) .
C20 C21 C22 115.6(7) .
C20 C21 C24 124.4(7) .
C22 C21 C24 120.0(6) .
C23 C22 C21 120.1(7) .
N3 C23 C22 124.2(7) .
C27 C24 C21 110.3(6) .
C27 C24 C25 109.1(6) .
C21 C24 C25 111.9(6) .
C27 C24 C26 110.1(6) .
C21 C24 C26 106.9(6) .
C25 C24 C26 108.4(7) .
N4 C28 C29 123.4(7) .
C28 C29 C30 120.3(7) .
C29 C30 C31 116.5(7) .
C29 C30 C33 120.3(6) .
C31 C30 C33 123.3(7) .
C32 C31 C30 120.7(7) .
N4 C32 C31 122.3(6) .
N4 C32 C37 117.7(6) .
C31 C32 C37 119.9(6) .
C36 C33 C35 108.2(7) .
C36 C33 C34 109.5(7) .
C35 C33 C34 109.4(7) .
C36 C33 C30 112.2(6) .
C35 C33 C30 108.9(6) .
C34 C33 C30 108.6(6) .
N5 C37 C38 122.8(6) .
N5 C37 C32 114.8(6) .
C38 C37 C32 122.4(6) .
C37 C38 C39 120.3(7) .
C40 C39 C38 116.1(7) .
C40 C39 C42 122.1(7) .
C38 C39 C42 121.8(7) .
C39 C40 C41 121.6(7) .
N5 C41 C40 121.5(7) .
N5 C41 C46 116.4(6) .
C40 C41 C46 122.0(7) .
C44 C42 C43 108.8(7) .
C44 C42 C39 111.4(6) .
C43 C42 C39 111.2(6) .
C44 C42 C45 108.9(7) .
C43 C42 C45 109.1(7) .
C39 C42 C45 107.4(6) .
N6 C46 C51 121.3(7) .
N6 C46 C41 116.6(6) .
C51 C46 C41 122.0(7) .
C48 N6 C46 116.7(6) .
C48 N6 Ag1 121.8(5) .
C46 N6 Ag1 120.2(5) .
N6 C48 C49 125.2(7) .
C48 C49 C50 118.3(7) .
C51 C50 C49 116.8(7) .
C51 C50 C52 120.6(7) .
C49 C50 C52 122.5(7) .
C50 C51 C46 121.6(7) .
C55 C52 C50 113.2(7) .
C55 C52 C54 108.4(7) .
C50 C52 C54 107.8(7) .
C55 C52 C53 109.0(7) .
C50 C52 C53 108.7(7) .
C54 C52 C53 109.7(7) .
F1 C56 F2 107.6(7) .
F1 C56 F3 106.4(7) .
F2 C56 F3 106.1(7) .
F1 C56 S1 112.7(6) .
F2 C56 S1 111.9(6) .
F3 C56 S1 111.6(5) .
F4 C57 F6 106.3(6) .
F4 C57 F5 105.6(7) .
F6 C57 F5 105.2(7) .
F4 C57 S2 113.5(6) .
F6 C57 S2 113.0(6) .
F5 C57 S2 112.5(5) .
O8 C59 C58 140(2) .
O8 C59 O7 105.3(19) .
C58 C59 O7 111.7(14) .
O7 C60 C61 116.9(17) .
O10 C63 O9 119.8(9) .
O10 C63 C62 125.3(10) .
O9 C63 C62 114.9(9) .
O9 C64 C65 110.4(9) .
C66 C66 C67 117(2) 3_667
C68 C67 C68A 138(3) .
C68 C67 C66 109(2) .
C68A C67 C66 108(3) .
C1 N1 C5 118.0(6) .
C1 N1 Ag1 122.0(5) .
C5 N1 Ag1 119.3(5) .
C14 N2 C10 117.9(6) .
C14 N2 Ag1 128.6(5) .
C10 N2 Ag1 113.5(5) .
C23 N3 C19 116.4(6) .
C23 N3 Ag2 118.9(5) .
C19 N3 Ag2 124.6(5) .
C37 N5 C41 117.7(6) .
C37 N5 Ag1 124.8(5) .
C41 N5 Ag1 109.1(4) .
C37 N5 Ag2 103.4(4) .
C41 N5 Ag2 125.1(5) .
Ag1 N5 Ag2 68.66(15) .
C32 N4 C28 116.9(6) .
C32 N4 Ag2 120.2(5) .
C28 N4 Ag2 122.8(5) .
S1 O1 Ag2 131.3(3) .
C60 O7 C59 125.1(14) .
C63 O9 C64 120.1(8) .
O3 S1 O2 117.6(4) .
O3 S1 O1 114.6(4) .
O2 S1 O1 113.9(4) .
O3 S1 C56 102.9(4) .
O2 S1 C56 102.1(4) .
O1 S1 C56 102.8(4) .
O5 S2 O4 115.0(4) .
O5 S2 O6 115.0(4) .
O4 S2 O6 116.9(5) .
O5 S2 C57 103.9(4) .
O4 S2 C57 101.3(4) .
O6 S2 C57 101.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.224(6) .
Ag1 N1 2.244(6) .
Ag1 N2 2.438(6) .
Ag1 N5 2.522(6) .
Ag1 Ag2 2.8966(9) .
Ag2 N3 2.181(6) .
Ag2 N4 2.214(6) .
Ag2 O1 2.517(5) .
Ag2 N5 2.612(6) .
C1 N1 1.343(10) .
C1 C2 1.390(11) .
C2 C3 1.387(11) .
C3 C4 1.391(11) .
C3 C6 1.536(10) .
C4 C5 1.381(10) .
C5 N1 1.362(9) .
C5 C10 1.496(11) .
C6 C7 1.487(14) .
C6 C9 1.505(14) .
C6 C8 1.528(14) .
C10 N2 1.345(9) .
C10 C11 1.393(11) .
C11 C12 1.394(11) .
C12 C13 1.376(10) .
C12 C15 1.546(10) .
C13 C14 1.389(11) .
C14 N2 1.336(10) .
C14 C19 1.505(10) .
C15 C18 1.510(11) .
C15 C16 1.523(11) .
C15 C17 1.531(11) .
C19 N3 1.346(9) .
C19 C20 1.390(11) .
C20 C21 1.387(10) .
C21 C22 1.401(11) .
C21 C24 1.527(11) .
C22 C23 1.375(11) .
C23 N3 1.339(9) .
C24 C27 1.516(11) .
C24 C25 1.535(10) .
C24 C26 1.537(11) .
C28 N4 1.363(9) .
C28 C29 1.375(10) .
C29 C30 1.380(11) .
C30 C31 1.397(10) .
C30 C33 1.535(10) .
C31 C32 1.394(10) .
C32 N4 1.336(9) .
C32 C37 1.495(10) .
C33 C36 1.511(11) .
C33 C35 1.523(12) .
C33 C34 1.535(11) .
C37 N5 1.336(9) .
C37 C38 1.396(10) .
C38 C39 1.401(10) .
C39 C40 1.380(11) .
C39 C42 1.531(10) .
C40 C41 1.393(11) .
C41 N5 1.365(9) .
C41 C46 1.478(10) .
C42 C44 1.519(11) .
C42 C43 1.524(12) .
C42 C45 1.542(11) .
C46 N6 1.366(9) .
C46 C51 1.383(10) .
N6 C48 1.328(9) .
C48 C49 1.379(11) .
C49 C50 1.405(11) .
C50 C51 1.380(11) .
C50 C52 1.532(11) .
C52 C55 1.532(12) .
C52 C54 1.533(12) .
C52 C53 1.537(12) .
C56 F1 1.326(10) .
C56 F2 1.331(9) .
C56 F3 1.353(9) .
C56 S1 1.819(9) .
C57 F4 1.331(10) .
C57 F6 1.339(9) .
C57 F5 1.345(10) .
C57 S2 1.813(9) .
C58 C59 1.373(18) .
C59 O8 1.195(17) .
C59 O7 1.411(17) .
C60 O7 1.272(19) .
C60 C61 1.44(2) .
C62 C63 1.441(16) .
C63 O10 1.209(11) .
C63 O9 1.335(11) .
C64 O9 1.453(12) .
C64 C65 1.478(15) .
C66 C66 1.33(3) 3_667
C66 C67 1.53(3) .
C67 C68 1.466(18) .
C67 C68A 1.517(19) .
O1 S1 1.446(6) .
O2 S1 1.429(6) .
O3 S1 1.422(7) .
O4 S2 1.438(7) .
O5 S2 1.429(6) .
O6 S2 1.439(6) .
