#------------------------------------------------------------------------------
#$Date: 2016-03-09 13:12:16 +0200 (Wed, 09 Mar 2016) $
#$Revision: 178046 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020671.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_4020671
loop_
_publ_author_name
'Teh-Chang Chou'
'Ching-Lun Hwa'
'Jin-Ju Lin'
'Kung-Ching Liao'
'Jui-Chang Tseng'
_publ_section_title
;
 Bicyclo[2.2.2]octene-Based "Crab-like" Molecules:
 Synthesis, Complexation, Luminescence Properties,
 and Solid-State Structures
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              9717
_journal_page_last               9726
_journal_paper_doi               10.1021/jo051006f
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C90.5 H90 Ag2 B2 Cl F8 N7 O8'
_chemical_formula_weight         1828.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6645(17)
_cell_length_b                   17.5336(12)
_cell_length_c                   19.8160(14)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      -23
_cell_volume                     8476.1(10)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            100212
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_correction_T_min  0.7553
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunky
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.34
_refine_diff_density_max         2.354
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         20705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1111P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                9586
_reflns_number_total             20705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo051006fsi20050810_110937.cif
_cod_data_source_block           compound32
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C90.50 H90 Ag2 B2 Cl F8 N7 O8'
_cod_database_code               4020671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.023339(16) -0.12650(3) 0.08320(2) 0.06220(16) Uani 1 1 d . . .
Ag2 Ag 0.39392(3) 0.51516(3) 0.01743(2) 0.0901(2) Uani 1 1 d . . .
B1 B 0.3002(4) 0.0210(5) 0.0774(4) 0.077(2) Uani 1 1 d . . .
B2 B 0.2328(4) 0.8474(14) 0.7867(17) 0.290(18) Uani 1 1 d . . .
C1 C 0.07852(17) 0.1082(2) 0.2582(2) 0.0327(9) Uani 1 1 d . . .
C2 C 0.15148(17) -0.0156(2) 0.2529(2) 0.0365(10) Uani 1 1 d . . .
H2 H 0.1583 -0.0053 0.2063 0.044 Uiso 1 1 calc R . .
C3 C 0.08915(16) -0.0286(2) 0.2511(2) 0.0350(9) Uani 1 1 d . . .
H3 H 0.0717 -0.0236 0.2035 0.042 Uiso 1 1 calc R . .
C4 C 0.04128(17) 0.1598(2) 0.2243(2) 0.0340(9) Uani 1 1 d . . .
C5 C 0.06534(18) 0.0348(2) 0.2931(2) 0.0370(10) Uani 1 1 d . . .
H5 H 0.0259 0.0286 0.2935 0.044 Uiso 1 1 calc R . .
C6 C 0.15401(18) 0.1822(2) 0.2271(2) 0.0378(10) Uani 1 1 d . . .
C7 C 0.11606(18) 0.2335(2) 0.1929(2) 0.0367(10) Uani 1 1 d . . .
C8 C 0.03896(17) 0.2702(2) 0.0776(2) 0.0363(10) Uani 1 1 d . . .
H8 H 0.0316 0.2166 0.0657 0.044 Uiso 1 1 calc R . .
C9 C 0.0973(2) 0.0368(2) 0.3642(2) 0.0420(11) Uani 1 1 d . . .
H9 H 0.0811 0.0307 0.4034 0.050 Uiso 1 1 calc R . .
C10 C 0.0998(2) 0.3700(3) 0.1772(2) 0.0492(12) Uani 1 1 d . . .
H10 H 0.1177 0.4149 0.1922 0.059 Uiso 1 1 calc R . .
C11 C 0.16881(18) 0.0564(2) 0.2973(2) 0.0390(10) Uani 1 1 d . . .
H11 H 0.2082 0.0666 0.3011 0.047 Uiso 1 1 calc R . .
C12 C 0.12841(19) 0.3035(2) 0.1513(2) 0.0419(11) Uani 1 1 d . . .
H12 H 0.1679 0.3124 0.1540 0.050 Uiso 1 1 calc R . .
C13 C 0.02542(19) 0.2826(2) 0.1514(2) 0.0395(10) Uani 1 1 d . . .
H13 H -0.0137 0.2765 0.1540 0.047 Uiso 1 1 calc R . .
C14 C 0.13448(17) 0.1199(2) 0.2595(2) 0.0360(10) Uani 1 1 d . . .
C15 C 0.06024(18) 0.2233(2) 0.1924(2) 0.0359(10) Uani 1 1 d . . .
C16 C -0.09386(18) -0.1457(3) 0.1264(2) 0.0414(11) Uani 1 1 d . . .
C17 C 0.13103(19) -0.1473(3) 0.2353(3) 0.0477(12) Uani 1 1 d . . .
H17 H 0.1378 -0.2012 0.2468 0.057 Uiso 1 1 calc R . .
C18 C 0.10103(18) 0.2845(2) 0.0769(2) 0.0394(10) Uani 1 1 d . . .
H18 H 0.1173 0.2371 0.0628 0.047 Uiso 1 1 calc R . .
C19 C 0.1504(2) 0.0478(2) 0.3658(2) 0.0460(12) Uani 1 1 d . . .
H19 H 0.1747 0.0501 0.4064 0.055 Uiso 1 1 calc R . .
C20 C 0.0519(2) 0.3108(3) -0.0324(2) 0.0473(12) Uani 1 1 d . . .
H20 H 0.0426 0.3444 -0.0719 0.057 Uiso 1 1 calc R . .
C21 C 0.17578(19) -0.0958(3) 0.2744(2) 0.0458(11) Uani 1 1 d . . .
H21 H 0.2131 -0.1050 0.2647 0.055 Uiso 1 1 calc R . .
C22 C 0.0472(2) 0.3596(3) 0.1771(2) 0.0465(12) Uani 1 1 d . . .
H22 H 0.0248 0.3968 0.1919 0.056 Uiso 1 1 calc R . .
C23 C 0.08552(19) -0.1145(2) 0.2718(2) 0.0435(11) Uani 1 1 d . . .
H23 H 0.0494 -0.1383 0.2600 0.052 Uiso 1 1 calc R . .
C24 C 0.0804(2) -0.1550(3) -0.0435(3) 0.0582(14) Uani 1 1 d . . .
H24 H 0.0457 -0.1404 -0.0642 0.070 Uiso 1 1 calc R . .
C25 C -0.0384(2) 0.1739(3) 0.2771(3) 0.0573(14) Uani 1 1 d . . .
H25A H -0.0205 0.1495 0.3177 0.086 Uiso 1 1 calc R . .
H25B H -0.0768 0.1619 0.2708 0.086 Uiso 1 1 calc R . .
H25C H -0.0336 0.2281 0.2812 0.086 Uiso 1 1 calc R . .
C26 C -0.0575(2) -0.0260(3) 0.1486(3) 0.0534(13) Uani 1 1 d . . .
H26 H -0.0282 0.0074 0.1495 0.064 Uiso 1 1 calc R . .
C27 C 0.0202(3) 0.4030(3) 0.0325(3) 0.0566(14) Uani 1 1 d . . .
H27 H -0.0063 0.4385 0.0401 0.068 Uiso 1 1 calc R . .
C28 C 0.1001(2) 0.3438(3) 0.0179(2) 0.0455(11) Uani 1 1 d . . .
H28 H 0.1347 0.3495 -0.0004 0.055 Uiso 1 1 calc R . .
C29 C 0.0728(3) 0.4169(3) 0.0330(2) 0.0558(14) Uani 1 1 d . . .
H29 H 0.0900 0.4639 0.0413 0.067 Uiso 1 1 calc R . .
C30 C -0.1420(2) -0.1216(3) 0.1455(3) 0.0535(13) Uani 1 1 d . . .
H30 H -0.1712 -0.1554 0.1444 0.064 Uiso 1 1 calc R . .
C31 C 0.1423(2) -0.1715(3) 0.0537(3) 0.0561(13) Uani 1 1 d . . .
C32 C 0.0107(2) 0.3191(3) 0.0172(2) 0.0472(12) Uani 1 1 d . . .
H32 H -0.0271 0.3047 -0.0006 0.057 Uiso 1 1 calc R . .
C33 C 0.0877(2) 0.2266(3) -0.1070(3) 0.0528(13) Uani 1 1 d . . .
H33A H 0.1237 0.2487 -0.0932 0.063 Uiso 1 1 calc R . .
H33B H 0.0699 0.2548 -0.1463 0.063 Uiso 1 1 calc R . .
C34 C -0.1476(2) -0.0473(3) 0.1665(3) 0.0628(15) Uani 1 1 d . . .
H34 H -0.1805 -0.0303 0.1790 0.075 Uiso 1 1 calc R . .
C35 C 0.1126(2) -0.1262(3) 0.3437(3) 0.0525(13) Uani 1 1 d . . .
H35 H 0.0949 -0.1380 0.3808 0.063 Uiso 1 1 calc R . .
C36 C 0.1659(2) -0.1167(3) 0.3454(3) 0.0561(14) Uani 1 1 d . . .
H36 H 0.1925 -0.1220 0.3835 0.067 Uiso 1 1 calc R . .
C37 C 0.1816(2) -0.1906(4) 0.0142(3) 0.0736(18) Uani 1 1 d . . .
H37 H 0.2171 -0.2013 0.0348 0.088 Uiso 1 1 calc R . .
C38 C -0.1040(2) 0.0006(3) 0.1684(3) 0.0589(14) Uani 1 1 d . . .
H38 H -0.1062 0.0507 0.1831 0.071 Uiso 1 1 calc R . .
C39 C 0.1688(3) -0.1940(4) -0.0545(3) 0.0794(18) Uani 1 1 d . . .
H39 H 0.1950 -0.2083 -0.0813 0.095 Uiso 1 1 calc R . .
C40 C 0.2347(2) 0.1600(4) 0.1814(3) 0.0735(17) Uani 1 1 d . . .
H40A H 0.2292 0.1059 0.1832 0.110 Uiso 1 1 calc R . .
H40B H 0.2732 0.1709 0.1888 0.110 Uiso 1 1 calc R . .
H40C H 0.2188 0.1789 0.1374 0.110 Uiso 1 1 calc R . .
C41 C 0.1170(3) -0.1762(3) -0.0838(3) 0.0665(15) Uani 1 1 d . . .
H41 H 0.1071 -0.1787 -0.1309 0.080 Uiso 1 1 calc R . .
C42 C 0.1587(2) -0.1697(4) 0.1294(3) 0.083(2) Uani 1 1 d . . .
H42A H 0.1654 -0.2214 0.1458 0.099 Uiso 1 1 calc R . .
H42B H 0.1927 -0.1414 0.1400 0.099 Uiso 1 1 calc R . .
C43 C 0.55906(18) 0.7295(3) 0.1665(2) 0.0410(10) Uani 1 1 d . . .
C44 C 0.50825(17) 0.7634(3) 0.1520(2) 0.0424(11) Uani 1 1 d . . .
C45 C 0.60149(17) 0.7547(3) 0.1337(2) 0.0418(11) Uani 1 1 d . . .
C46 C 0.54214(18) 0.8495(3) 0.0736(2) 0.0425(11) Uani 1 1 d . . .
C47 C 0.40674(17) 0.7813(3) 0.0655(2) 0.0436(11) Uani 1 1 d . . .
H47 H 0.4204 0.7664 0.0234 0.052 Uiso 1 1 calc R . .
C48 C 0.59343(17) 0.8142(2) 0.0875(2) 0.0409(10) Uani 1 1 d . . .
C49 C 0.69078(18) 0.8441(3) 0.1127(3) 0.0493(12) Uani 1 1 d . . .
H49 H 0.7124 0.8877 0.1175 0.059 Uiso 1 1 calc R . .
C50 C 0.44073(18) 0.8526(3) 0.0953(3) 0.0452(11) Uani 1 1 d . . .
H50 H 0.4356 0.8968 0.0648 0.054 Uiso 1 1 calc R . .
C51 C 0.66151(18) 0.6897(3) 0.0669(2) 0.0439(11) Uani 1 1 d . . .
H51 H 0.6306 0.6546 0.0551 0.053 Uiso 1 1 calc R . .
C52 C 0.65381(18) 0.7576(3) 0.0158(2) 0.0427(11) Uani 1 1 d . . .
H52 H 0.6203 0.7477 -0.0163 0.051 Uiso 1 1 calc R . .
C53 C 0.45652(18) 0.7406(3) 0.1807(2) 0.0472(12) Uani 1 1 d . . .
H53 H 0.4635 0.7006 0.2155 0.057 Uiso 1 1 calc R . .
C54 C 0.65927(17) 0.7207(3) 0.1401(2) 0.0433(11) Uani 1 1 d . . .
H54 H 0.6652 0.6804 0.1747 0.052 Uiso 1 1 calc R . .
C55 C 0.3416(2) 0.6044(3) -0.1137(3) 0.0505(12) Uani 1 1 d . . .
C56 C 0.41737(18) 0.7134(3) 0.1164(2) 0.0435(11) Uani 1 1 d . . .
H56 H 0.4360 0.6730 0.0945 0.052 Uiso 1 1 calc R . .
C57 C 0.42713(19) 0.8697(3) 0.1647(3) 0.0540(13) Uani 1 1 d . . .
H57 H 0.4139 0.9170 0.1760 0.065 Uiso 1 1 calc R . .
C58 C 0.31844(19) 0.8029(3) 0.1146(3) 0.0602(15) Uani 1 1 d . . .
H58 H 0.3005 0.8478 0.1229 0.072 Uiso 1 1 calc R . .
C59 C 0.49962(17) 0.8230(3) 0.1056(2) 0.0415(11) Uani 1 1 d . . .
C60 C 0.3308(2) 0.6975(3) 0.0493(3) 0.0544(13) Uani 1 1 d . . .
H60 H 0.2913 0.6881 0.0452 0.065 Uiso 1 1 calc R . .
C61 C 0.64419(17) 0.8332(3) 0.0547(2) 0.0453(11) Uani 1 1 d . . .
H61 H 0.6387 0.8775 0.0244 0.054 Uiso 1 1 calc R . .
C62 C 0.69820(18) 0.7863(3) 0.1560(3) 0.0500(12) Uani 1 1 d . . .
H62 H 0.7256 0.7863 0.1936 0.060 Uiso 1 1 calc R . .
C63 C 0.34260(18) 0.7841(3) 0.0498(3) 0.0504(12) Uani 1 1 d . . .
H63 H 0.3271 0.8121 0.0086 0.061 Uiso 1 1 calc R . .
C64 C 0.71382(19) 0.6502(3) 0.0492(3) 0.0511(13) Uani 1 1 d . . .
H64 H 0.7194 0.5976 0.0655 0.061 Uiso 1 1 calc R . .
C65 C 0.70332(19) 0.7477(3) -0.0246(3) 0.0522(13) Uani 1 1 d . . .
H65 H 0.7000 0.7740 -0.0687 0.063 Uiso 1 1 calc R . .
C66 C 0.35820(19) 0.6849(3) 0.1228(3) 0.0519(13) Uani 1 1 d . . .
H66 H 0.3558 0.6330 0.1404 0.062 Uiso 1 1 calc R . .
C67 C 0.3241(2) 0.6161(3) -0.1823(3) 0.0537(13) Uani 1 1 d . . .
H67 H 0.3059 0.6609 -0.1970 0.064 Uiso 1 1 calc R . .
C68 C 0.43509(19) 0.8134(3) 0.2087(3) 0.0541(13) Uani 1 1 d . . .
H68 H 0.4282 0.8177 0.2534 0.065 Uiso 1 1 calc R . .
C69 C 0.3335(2) 0.5614(4) -0.2287(3) 0.0644(15) Uani 1 1 d . . .
H69 H 0.3205 0.5676 -0.2748 0.077 Uiso 1 1 calc R . .
C70 C 0.76247(19) 0.7022(3) 0.0665(3) 0.0569(14) Uani 1 1 d . . .
H70 H 0.7914 0.6954 0.1018 0.068 Uiso 1 1 calc R . .
C71 C 0.75666(19) 0.7597(3) 0.0222(3) 0.0548(13) Uani 1 1 d . . .
H71 H 0.7810 0.7999 0.0204 0.066 Uiso 1 1 calc R . .
C72 C 0.3801(2) 0.4901(3) -0.1374(3) 0.0599(14) Uani 1 1 d . . .
H72 H 0.4002 0.4470 -0.1222 0.072 Uiso 1 1 calc R . .
C73 C 0.3273(2) 0.7449(3) 0.1562(3) 0.0605(14) Uani 1 1 d . . .
H73 H 0.3163 0.7413 0.1990 0.073 Uiso 1 1 calc R . .
C74 C 0.7056(2) 0.6598(3) -0.0275(3) 0.0653(16) Uani 1 1 d . . .
H74 H 0.7380 0.6427 -0.0465 0.078 Uiso 1 1 calc R . .
C75 C 0.3625(2) 0.4972(3) -0.2056(3) 0.0594(14) Uani 1 1 d . . .
H75 H 0.3700 0.4595 -0.2360 0.071 Uiso 1 1 calc R . .
C76 C 0.3268(3) 0.6635(4) -0.0652(3) 0.0750(18) Uani 1 1 d . . .
H76A H 0.3359 0.7135 -0.0812 0.090 Uiso 1 1 calc R . .
H76B H 0.2876 0.6620 -0.0647 0.090 Uiso 1 1 calc R . .
C77 C 0.4631(3) 0.5176(3) 0.1587(3) 0.0649(15) Uani 1 1 d . . .
H77 H 0.4840 0.5491 0.1350 0.078 Uiso 1 1 calc R . .
C78 C 0.4796(3) 0.5065(4) 0.2261(3) 0.0770(18) Uani 1 1 d . . .
H78 H 0.5108 0.5312 0.2477 0.092 Uiso 1 1 calc R . .
C79 C 0.4514(3) 0.4606(4) 0.2617(3) 0.0818(19) Uani 1 1 d . . .
H79 H 0.4623 0.4525 0.3081 0.098 Uiso 1 1 calc R . .
C80 C 0.5825(3) 0.6929(4) 0.2809(3) 0.085(2) Uani 1 1 d . . .
H80A H 0.6164 0.7204 0.2852 0.127 Uiso 1 1 calc R . .
H80B H 0.5865 0.6494 0.3107 0.127 Uiso 1 1 calc R . .
H80C H 0.5542 0.7256 0.2931 0.127 Uiso 1 1 calc R . .
C81 C 0.3894(2) 0.4388(4) 0.1590(3) 0.0669(15) Uani 1 1 d . . .
C82 C 0.5252(3) 0.9017(4) -0.0373(3) 0.089(2) Uani 1 1 d . . .
H82A H 0.5545 0.8719 -0.0506 0.133 Uiso 1 1 calc R . .
H82B H 0.5230 0.9497 -0.0608 0.133 Uiso 1 1 calc R . .
H82C H 0.4912 0.8747 -0.0488 0.133 Uiso 1 1 calc R . .
C83 C 0.4055(3) 0.4253(4) 0.2270(4) 0.085(2) Uani 1 1 d . . .
H83 H 0.3852 0.3921 0.2502 0.102 Uiso 1 1 calc R . .
C84 C 0.6605(3) 0.5973(6) -0.1220(4) 0.118(3) Uani 1 1 d . . .
H84A H 0.6899 0.5601 -0.1181 0.142 Uiso 1 1 calc R . .
H84B H 0.6708 0.6390 -0.1498 0.142 Uiso 1 1 calc R . .
C85 C 0.3594(4) 0.9449(5) 0.8841(5) 0.128(3) Uani 1 1 d . . .
H85A H 0.3868 0.9815 0.9017 0.193 Uiso 1 1 calc R . .
H85B H 0.3365 0.9341 0.9182 0.193 Uiso 1 1 calc R . .
H85C H 0.3374 0.9652 0.8442 0.193 Uiso 1 1 calc R . .
C86 C 0.3853(4) 0.8764(6) 0.8669(5) 0.116(3) Uani 1 1 d . . .
C87 C 0.5056(4) 0.3265(5) 0.0917(4) 0.122(3) Uani 1 1 d . . .
H87A H 0.5129 0.3614 0.1293 0.183 Uiso 1 1 calc R . .
H87B H 0.5367 0.2940 0.0908 0.183 Uiso 1 1 calc R . .
H87C H 0.4741 0.2961 0.0970 0.183 Uiso 1 1 calc R . .
C88 C 0.4949(3) 0.3691(4) 0.0283(4) 0.0754(18) Uani 1 1 d . . .
C89 C 0.1429(3) 0.0403(4) 0.0341(4) 0.090(2) Uani 1 1 d . . .
H89A H 0.1675 0.0212 0.0725 0.135 Uiso 1 1 calc R . .
H89B H 0.1550 0.0897 0.0217 0.135 Uiso 1 1 calc R . .
H89C H 0.1425 0.0060 -0.0037 0.135 Uiso 1 1 calc R . .
C90 C 0.0886(3) 0.0461(3) 0.0520(3) 0.0670(16) Uani 1 1 d . . .
F1 F 0.2697(2) 0.0726(3) 0.0374(3) 0.1388(19) Uani 1 1 d . . .
F2 F 0.3373(3) 0.0616(4) 0.1211(3) 0.190(3) Uani 1 1 d . . .
F3 F 0.26635(18) -0.0176(2) 0.1152(2) 0.1023(13) Uani 1 1 d . . .
F4 F 0.3294(3) -0.0241(3) 0.0440(3) 0.155(2) Uani 1 1 d . . .
F5 F 0.1901(9) 0.8331(12) 0.7445(12) 0.565(19) Uani 1 1 d . . .
F6 F 0.1944(9) 0.8753(9) 0.7955(10) 0.498(16) Uani 1 1 d . . .
F7 F 0.2491(3) 0.7894(5) 0.8065(7) 0.321(8) Uani 1 1 d . . .
F8 F 0.2588(3) 0.8904(4) 0.7497(4) 0.210(3) Uani 1 1 d . . .
N1 N 0.36989(17) 0.5420(2) -0.0910(2) 0.0542(11) Uani 1 1 d . . .
N2 N 0.4189(2) 0.4860(3) 0.1249(2) 0.0613(12) Uani 1 1 d . . .
N3 N 0.09102(16) -0.1535(2) 0.0254(2) 0.0497(10) Uani 1 1 d . . .
N4 N -0.05096(15) -0.0981(2) 0.12744(19) 0.0443(9) Uani 1 1 d . . .
N5 N 0.0464(3) 0.0485(4) 0.0644(4) 0.118(2) Uani 1 1 d . . .
N6 N 0.4868(3) 0.4044(4) -0.0187(4) 0.112(2) Uani 1 1 d . . .
N7 N 0.4053(4) 0.8232(6) 0.8529(6) 0.178(4) Uani 1 1 d . . .
O1 O 0.65754(15) 0.6239(2) -0.0615(2) 0.0803(13) Uani 1 1 d . . .
O2 O 0.35416(13) 0.65273(19) 0.00167(18) 0.0560(9) Uani 1 1 d . . .
O3 O 0.56795(13) 0.66818(18) 0.21249(17) 0.0506(8) Uani 1 1 d . . .
O4 O 0.53509(13) 0.91442(18) 0.03311(19) 0.0542(9) Uani 1 1 d . . .
O5 O 0.20967(12) 0.19558(18) 0.23206(16) 0.0468(8) Uani 1 1 d . . .
O6 O -0.01503(12) 0.14740(16) 0.21987(15) 0.0410(7) Uani 1 1 d . . .
O7 O 0.11947(13) -0.13671(18) 0.16350(17) 0.0500(8) Uani 1 1 d . . .
O8 O 0.05669(14) 0.23349(17) -0.05342(15) 0.0500(8) Uani 1 1 d . . .
Cl1 Cl 0.7780(3) 0.4607(3) 0.9585(3) 0.171(2) Uani 0.50 1 d P . .
Cl2 Cl 0.8699(3) 0.3801(3) 0.9346(5) 0.222(4) Uani 0.50 1 d P . .
C91 C 0.8128(7) 0.4094(10) 0.9051(11) 0.128(6) Uani 0.50 1 d P . .
H91A H 0.7905 0.3658 0.8887 0.154 Uiso 0.50 1 calc PR . .
H91B H 0.8165 0.4410 0.8659 0.154 Uiso 0.50 1 calc PR . .
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'
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'
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
N4 Ag1 N3 172.34(14) . . ?
N2 Ag2 N1 178.63(16) . . ?
F4 B1 F1 113.9(7) . . ?
F4 B1 F2 105.5(8) . . ?
F1 B1 F2 106.6(7) . . ?
F4 B1 F3 113.5(7) . . ?
F1 B1 F3 108.5(6) . . ?
F2 B1 F3 108.4(7) . . ?
F6 B2 F7 127.5(16) . . ?
F6 B2 F5 62.8(16) . . ?
F7 B2 F5 105(3) . . ?
F6 B2 F8 110.0(17) . . ?
F7 B2 F8 122.5(16) . . ?
F5 B2 F8 100(2) . . ?
C4 C1 C14 119.8(4) . . ?
C4 C1 C5 127.0(4) . . ?
C14 C1 C5 113.2(4) . . ?
C3 C2 C11 108.7(3) . . ?
C3 C2 C21 102.4(3) . . ?
C11 C2 C21 120.8(4) . . ?
C2 C3 C5 109.5(3) . . ?
C2 C3 C23 103.2(3) . . ?
C5 C3 C23 120.4(4) . . ?
C1 C4 C15 119.8(4) . . ?
C1 C4 O6 120.6(4) . . ?
C15 C4 O6 119.6(4) . . ?
C9 C5 C1 106.8(3) . . ?
C9 C5 C3 109.2(3) . . ?
C1 C5 C3 103.8(3) . . ?
O5 C6 C14 120.6(4) . . ?
O5 C6 C7 120.8(4) . . ?
C14 C6 C7 118.5(4) . . ?
C15 C7 C6 120.9(4) . . ?
C15 C7 C12 112.0(4) . . ?
C6 C7 C12 127.1(4) . . ?
C32 C8 C18 103.7(3) . . ?
C32 C8 C13 120.7(3) . . ?
C18 C8 C13 109.4(3) . . ?
C19 C9 C5 113.9(4) . . ?
C22 C10 C12 114.1(4) . . ?
C19 C11 C14 107.3(4) . . ?
C19 C11 C2 109.5(4) . . ?
C14 C11 C2 103.2(3) . . ?
C10 C12 C7 107.3(4) . . ?
C10 C12 C18 109.3(4) . . ?
C7 C12 C18 104.1(3) . . ?
C15 C13 C22 106.7(4) . . ?
C15 C13 C8 103.1(3) . . ?
C22 C13 C8 109.0(3) . . ?
C6 C14 C1 121.1(4) . . ?
C6 C14 C11 126.5(4) . . ?
C1 C14 C11 112.3(4) . . ?
C7 C15 C4 119.9(4) . . ?
C7 C15 C13 113.7(4) . . ?
C4 C15 C13 126.3(4) . . ?
N4 C16 C30 121.2(4) . . ?
N4 C16 C33 119.1(4) . 3 ?
C30 C16 C33 119.6(4) . 3 ?
O7 C17 C23 111.7(4) . . ?
O7 C17 C21 116.7(4) . . ?
C23 C17 C21 93.6(4) . . ?
C8 C18 C28 102.0(4) . . ?
C8 C18 C12 108.4(3) . . ?
C28 C18 C12 121.3(4) . . ?
C9 C19 C11 115.1(4) . . ?
O8 C20 C32 111.7(4) . . ?
O8 C20 C28 117.0(4) . . ?
C32 C20 C28 94.1(4) . . ?
C36 C21 C17 97.1(4) . . ?
C36 C21 C2 111.3(4) . . ?
C17 C21 C2 99.9(3) . . ?
C10 C22 C13 115.3(4) . . ?
C35 C23 C17 98.3(4) . . ?
C35 C23 C3 110.3(4) . . ?
C17 C23 C3 99.4(4) . . ?
C41 C24 N3 124.0(5) . . ?
C38 C26 N4 124.1(5) . . ?
C29 C27 C32 107.7(5) . . ?
C29 C28 C20 97.1(4) . . ?
C29 C28 C18 112.2(4) . . ?
C20 C28 C18 99.1(3) . . ?
C27 C29 C28 108.1(5) . . ?
C16 C30 C34 120.3(5) . . ?
N3 C31 C37 121.3(5) . . ?
N3 C31 C42 120.8(5) . . ?
C37 C31 C42 117.9(5) . . ?
C27 C32 C20 97.1(4) . . ?
C27 C32 C8 110.1(4) . . ?
C20 C32 C8 100.3(4) . . ?
O8 C33 C16 111.5(4) . 3 ?
C38 C34 C30 118.5(5) . . ?
C36 C35 C23 108.0(5) . . ?
C35 C36 C21 107.8(4) . . ?
C39 C37 C31 120.3(5) . . ?
C26 C38 C34 118.7(5) . . ?
C37 C39 C41 119.1(6) . . ?
C24 C41 C39 118.7(6) . . ?
O7 C42 C31 113.2(4) . . ?
C44 C43 C45 119.5(4) . . ?
C44 C43 O3 121.0(4) . . ?
C45 C43 O3 119.5(4) . . ?
C43 C44 C59 120.5(4) . . ?
C43 C44 C53 126.5(4) . . ?
C59 C44 C53 112.9(4) . . ?
C48 C45 C43 120.5(4) . . ?
C48 C45 C54 113.0(4) . . ?
C43 C45 C54 126.5(4) . . ?
C59 C46 O4 120.1(4) . . ?
C59 C46 C48 119.0(4) . . ?
O4 C46 C48 120.6(4) . . ?
C56 C47 C63 102.8(4) . . ?
C56 C47 C50 109.6(4) . . ?
C63 C47 C50 121.1(4) . . ?
C45 C48 C46 120.2(4) . . ?
C45 C48 C61 113.5(4) . . ?
C46 C48 C61 126.3(4) . . ?
C62 C49 C61 114.4(4) . . ?
C57 C50 C59 106.5(4) . . ?
C57 C50 C47 109.1(4) . . ?
C59 C50 C47 103.0(3) . . ?
C64 C51 C54 120.8(4) . . ?
C64 C51 C52 102.8(4) . . ?
C54 C51 C52 108.7(4) . . ?
C51 C52 C65 102.6(4) . . ?
C51 C52 C61 109.8(4) . . ?
C65 C52 C61 122.1(4) . . ?
C68 C53 C44 105.8(4) . . ?
C68 C53 C56 110.5(4) . . ?
C44 C53 C56 103.2(4) . . ?
C62 C54 C45 106.0(4) . . ?
C62 C54 C51 110.7(4) . . ?
C45 C54 C51 102.6(3) . . ?
N1 C55 C67 121.7(5) . . ?
N1 C55 C76 121.0(5) . . ?
C67 C55 C76 117.4(5) . . ?
C53 C56 C47 108.7(4) . . ?
C53 C56 C66 120.3(4) . . ?
C47 C56 C66 103.1(4) . . ?
C68 C57 C50 115.3(5) . . ?
C73 C58 C63 108.3(5) . . ?
C46 C59 C44 120.3(4) . . ?
C46 C59 C50 126.5(4) . . ?
C44 C59 C50 113.2(4) . . ?
O2 C60 C66 112.9(4) . . ?
O2 C60 C63 117.0(4) . . ?
C66 C60 C63 94.5(4) . . ?
C49 C61 C48 106.4(4) . . ?
C49 C61 C52 109.1(4) . . ?
C48 C61 C52 102.6(3) . . ?
C49 C62 C54 115.3(4) . . ?
C58 C63 C60 96.9(4) . . ?
C58 C63 C47 110.3(4) . . ?
C60 C63 C47 98.9(4) . . ?
C70 C64 C74 98.4(4) . . ?
C70 C64 C51 109.8(4) . . ?
C74 C64 C51 100.6(4) . . ?
C71 C65 C74 97.4(4) . . ?
C71 C65 C52 110.3(4) . . ?
C74 C65 C52 99.5(4) . . ?
C73 C66 C60 97.8(4) . . ?
C73 C66 C56 110.6(4) . . ?
C60 C66 C56 99.4(4) . . ?
C69 C67 C55 119.8(5) . . ?
C57 C68 C53 114.6(5) . . ?
C67 C69 C75 118.8(5) . . ?
C71 C70 C64 107.7(5) . . ?
C70 C71 C65 107.4(4) . . ?
N1 C72 C75 123.5(5) . . ?
C58 C73 C66 108.3(5) . . ?
O1 C74 C64 114.0(5) . . ?
O1 C74 C65 115.3(5) . . ?
C64 C74 C65 94.2(4) . . ?
C72 C75 C69 118.6(5) . . ?
O2 C76 C55 112.6(4) . . ?
N2 C77 C78 123.4(6) . . ?
C79 C78 C77 120.3(7) . . ?
C78 C79 C83 117.5(6) . . ?
N2 C81 C83 120.0(6) . . ?
N2 C81 C84 119.1(6) . 3_665 ?
C83 C81 C84 120.9(7) . 3_665 ?
C81 C83 C79 120.6(6) . . ?
O1 C84 C81 117.0(6) . 3_665 ?
N7 C86 C85 179.5(13) . . ?
N6 C88 C87 177.1(8) . . ?
N5 C90 C89 177.6(8) . . ?
C55 N1 C72 117.7(5) . . ?
C55 N1 Ag2 123.8(3) . . ?
C72 N1 Ag2 118.3(3) . . ?
C77 N2 C81 118.2(5) . . ?
C77 N2 Ag2 119.4(4) . . ?
C81 N2 Ag2 122.4(4) . . ?
C31 N3 C24 116.6(4) . . ?
C31 N3 Ag1 124.8(3) . . ?
C24 N3 Ag1 118.6(3) . . ?
C16 N4 C26 117.1(4) . . ?
C16 N4 Ag1 123.6(3) . . ?
C26 N4 Ag1 118.7(3) . . ?
C84 O1 C74 116.1(5) . . ?
C76 O2 C60 111.6(4) . . ?
C43 O3 C80 112.3(4) . . ?
C46 O4 C82 115.7(4) . . ?
C6 O5 C40 114.3(4) . . ?
C4 O6 C25 114.5(3) . . ?
C42 O7 C17 112.5(4) . . ?
C33 O8 C20 112.4(3) . . ?
Cl2 C91 Cl1 117.2(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 N4 2.202(4) . ?
Ag1 N3 2.211(4) . ?
Ag2 N2 2.189(4) . ?
Ag2 N1 2.195(4) . ?
B1 F4 1.312(8) . ?
B1 F1 1.355(9) . ?
B1 F2 1.364(10) . ?
B1 F3 1.378(9) . ?
B2 F6 1.101(16) . ?
B2 F7 1.141(16) . ?
B2 F5 1.27(2) . ?
B2 F8 1.288(14) . ?
C1 C4 1.390(6) . ?
C1 C14 1.391(6) . ?
C1 C5 1.519(6) . ?
C2 C3 1.549(6) . ?
C2 C11 1.561(6) . ?
C2 C21 1.563(6) . ?
C3 C5 1.555(6) . ?
C3 C23 1.568(6) . ?
C4 C15 1.394(6) . ?
C4 O6 1.396(5) . ?
C5 C9 1.512(6) . ?
C6 O5 1.382(5) . ?
C6 C14 1.389(6) . ?
C6 C7 1.399(6) . ?
C7 C15 1.387(6) . ?
C7 C12 1.535(6) . ?
C8 C32 1.551(6) . ?
C8 C18 1.553(6) . ?
C8 C13 1.562(6) . ?
C9 C19 1.319(6) . ?
C10 C22 1.309(7) . ?
C10 C12 1.494(6) . ?
C11 C19 1.502(6) . ?
C11 C14 1.526(6) . ?
C12 C18 1.565(6) . ?
C13 C15 1.508(6) . ?
C13 C22 1.513(6) . ?
C16 N4 1.345(6) . ?
C16 C30 1.366(6) . ?
C16 C33 1.484(6) 3 ?
C17 O7 1.421(6) . ?
C17 C23 1.534(6) . ?
C17 C21 1.543(7) . ?
C18 C28 1.562(6) . ?
C20 O8 1.428(5) . ?
C20 C32 1.522(6) . ?
C20 C28 1.547(7) . ?
C21 C36 1.508(7) . ?
C23 C35 1.496(7) . ?
C24 C41 1.344(7) . ?
C24 N3 1.351(6) . ?
C25 O6 1.422(5) . ?
C26 C38 1.349(7) . ?
C26 N4 1.349(6) . ?
C27 C29 1.320(7) . ?
C27 C32 1.514(7) . ?
C28 C29 1.499(7) . ?
C30 C34 1.380(7) . ?
C31 N3 1.344(6) . ?
C31 C37 1.373(7) . ?
C31 C42 1.496(7) . ?
C33 O8 1.402(5) . ?
C33 C16 1.484(6) 3 ?
C34 C38 1.361(8) . ?
C35 C36 1.321(7) . ?
C37 C39 1.353(8) . ?
C39 C41 1.359(8) . ?
C40 O5 1.400(6) . ?
C42 O7 1.385(6) . ?
C43 C44 1.379(6) . ?
C43 C45 1.383(6) . ?
C43 O3 1.406(5) . ?
C44 C59 1.388(6) . ?
C44 C53 1.524(6) . ?
C45 C48 1.382(6) . ?
C45 C54 1.533(6) . ?
C46 C59 1.383(6) . ?
C46 O4 1.388(5) . ?
C46 C48 1.399(6) . ?
C47 C56 1.558(6) . ?
C47 C63 1.567(6) . ?
C47 C50 1.571(6) . ?
C48 C61 1.530(6) . ?
C49 C62 1.323(7) . ?
C49 C61 1.512(6) . ?
C50 C57 1.494(7) . ?
C50 C59 1.527(6) . ?
C51 C64 1.550(6) . ?
C51 C54 1.557(7) . ?
C51 C52 1.557(6) . ?
C52 C65 1.565(6) . ?
C52 C61 1.568(6) . ?
C53 C68 1.517(7) . ?
C53 C56 1.557(6) . ?
C54 C62 1.502(6) . ?
C55 N1 1.339(6) . ?
C55 C67 1.379(7) . ?
C55 C76 1.494(7) . ?
C56 C66 1.565(6) . ?
C57 C68 1.312(7) . ?
C58 C73 1.307(8) . ?
C58 C63 1.529(7) . ?
C60 O2 1.414(6) . ?
C60 C66 1.530(7) . ?
C60 C63 1.545(7) . ?
C64 C70 1.507(7) . ?
C64 C74 1.512(8) . ?
C65 C71 1.508(7) . ?
C65 C74 1.545(7) . ?
C66 C73 1.508(7) . ?
C67 C69 1.372(7) . ?
C69 C75 1.375(8) . ?
C70 C71 1.331(7) . ?
C72 N1 1.343(7) . ?
C72 C75 1.363(7) . ?
C74 O1 1.421(6) . ?
C76 O2 1.408(6) . ?
C77 N2 1.313(7) . ?
C77 C78 1.351(8) . ?
C78 C79 1.332(9) . ?
C79 C83 1.381(9) . ?
C80 O3 1.418(6) . ?
C81 N2 1.347(7) . ?
C81 C83 1.369(8) . ?
C81 C84 1.479(9) 3_665 ?
C82 O4 1.398(7) . ?
C84 O1 1.299(8) . ?
C84 C81 1.479(9) 3_665 ?
C85 C86 1.425(12) . ?
C86 N7 1.109(11) . ?
C87 C88 1.453(10) . ?
C88 N6 1.111(8) . ?
C89 C90 1.440(9) . ?
C90 N5 1.104(8) . ?
Cl1 C91 1.713(19) . ?
Cl2 C91 1.531(18) . ?
