#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:09:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179315 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321268.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_4321268
loop_
_publ_author_name
'H. V. Rasika Dias'
'Sharon A. Polach'
'Sor-Koon Goh'
'Edet F. Archibong'
'Dennis S. Marynick'
_publ_section_title
;
 Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses,
 Structures, and Theoretical Investigation of
 [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where
 Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3894
_journal_page_last               3901
_journal_paper_doi               10.1021/ic0004232
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C25 H19 Ag B F18 N9'
_chemical_formula_weight         906.17
_chemical_name_common            '[HB(3,5-(CF3)2Pz)3]AgN3Ad'
_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                97.805(6)
_cell_angle_beta                 96.344(8)
_cell_angle_gamma                118.500(7)
_cell_formula_units_Z            4
_cell_length_a                   13.2765(16)
_cell_length_b                   13.7870(11)
_cell_length_c                   21.479(2)
_cell_measurement_reflns_used    53
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.53
_cell_measurement_theta_min      4.82
_cell_volume                     3353.0(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_method       'ω 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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10040
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        8.29
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.8271
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick plates'
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.55
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         8681
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.660
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+5.6613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1238
_reflns_number_gt                6374
_reflns_number_total             8681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0004232_2.cif
_cod_data_source_block           rd207
_cod_database_code               4321268
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.82122(4) 0.60101(4) 0.10691(2) 0.07499(19) Uani 1 1 d . . .
N1 N 0.9498(5) 0.7619(4) 0.1767(3) 0.0899(17) Uani 1 1 d . . .
N2 N 0.9944(7) 0.7551(5) 0.2280(4) 0.116(2) Uani 1 1 d . . .
N3 N 1.0329(10) 0.7425(9) 0.2735(5) 0.191(5) Uani 1 1 d . . .
N11 N 0.7897(4) 0.3509(4) 0.0655(2) 0.0576(11) Uani 1 1 d . . .
N12 N 0.8770(4) 0.4587(4) 0.0918(2) 0.0607(12) Uani 1 1 d . . .
N21 N 0.6286(4) 0.3751(3) 0.0066(2) 0.0545(11) Uani 1 1 d . . .
N22 N 0.6906(4) 0.4880(4) 0.0103(2) 0.0593(11) Uani 1 1 d . . .
N31 N 0.6300(4) 0.3509(4) 0.1221(2) 0.0572(11) Uani 1 1 d . . .
N32 N 0.6721(4) 0.4608(4) 0.1497(2) 0.0626(12) Uani 1 1 d . . .
C1 C 0.9881(5) 0.8815(5) 0.1719(3) 0.0679(16) Uani 1 1 d . . .
C2 C 0.9144(12) 0.8750(7) 0.1139(7) 0.235(8) Uani 1 1 d . . .
H2A H 0.8339 0.8422 0.1194 0.282 Uiso 1 1 calc R . .
H2B H 0.9172 0.8262 0.0779 0.282 Uiso 1 1 calc R . .
C3 C 0.9587(15) 1.0025(9) 0.0982(6) 0.148(5) Uani 1 1 d . . .
H3A H 0.9171 0.9992 0.0566 0.178 Uiso 1 1 calc R . .
C4 C 0.9222(11) 1.0429(11) 0.1507(9) 0.168(4) Uani 1 1 d . . .
H4A H 0.9230 1.1114 0.1441 0.202 Uiso 1 1 calc R . .
H4B H 0.8420 0.9871 0.1503 0.202 Uiso 1 1 calc R . .
C5 C 0.9906(17) 1.0663(11) 0.2122(6) 0.156(5) Uani 1 1 d . . .
H5A H 0.9711 1.1056 0.2462 0.187 Uiso 1 1 calc R . .
C6 C 0.9694(17) 0.9422(9) 0.2236(6) 0.266(10) Uani 1 1 d . . .
H6A H 1.0220 0.9538 0.2625 0.320 Uiso 1 1 calc R . .
H6B H 0.8899 0.8974 0.2296 0.320 Uiso 1 1 calc R . .
C7 C 1.1053(11) 0.9395(10) 0.1651(10) 0.262(10) Uani 1 1 d . . .
H7A H 1.1135 0.9034 0.1255 0.314 Uiso 1 1 calc R . .
H7B H 1.1547 0.9357 0.2004 0.314 Uiso 1 1 calc R . .
C8 C 1.082(2) 1.0466(15) 0.1002(10) 0.253(13) Uani 1 1 d . . .
H8A H 1.1113 1.1129 0.0816 0.304 Uiso 1 1 calc R . .
H8B H 1.0925 0.9904 0.0741 0.304 Uiso 1 1 calc R . .
C9 C 1.1084(16) 1.1101(11) 0.2169(9) 0.213(9) Uani 1 1 d . . .
H9A H 1.1372 1.0911 0.2542 0.256 Uiso 1 1 calc R . .
H9B H 1.1445 1.1918 0.2255 0.256 Uiso 1 1 calc R . .
C10 C 1.1497(13) 1.0771(15) 0.1642(12) 0.197(8) Uani 1 1 d . . .
H10A H 1.2342 1.1239 0.1673 0.236 Uiso 1 1 calc R . .
C13 C 0.9760(5) 0.4577(5) 0.0900(3) 0.0695(16) Uani 1 1 d . A .
C14 C 0.9561(6) 0.3521(6) 0.0633(3) 0.0814(19) Uani 1 1 d . . .
H14A H 1.0112 0.3303 0.0571 0.098 Uiso 1 1 calc R . .
C15 C 0.8376(6) 0.2867(5) 0.0481(3) 0.0706(16) Uani 1 1 d . . .
C16 C 1.0902(6) 0.5644(6) 0.1159(4) 0.088(2) Uani 1 1 d D . .
C17 C 0.7717(8) 0.1666(7) 0.0167(5) 0.101(2) Uani 1 1 d . . .
C23 C 0.6440(5) 0.5062(5) -0.0417(3) 0.0670(16) Uani 1 1 d . B .
C24 C 0.5517(6) 0.4071(6) -0.0792(3) 0.0820(19) Uani 1 1 d . . .
H24A H 0.5046 0.3979 -0.1174 0.098 Uiso 1 1 calc R . .
C25 C 0.5450(5) 0.3262(5) -0.0477(3) 0.0704(16) Uani 1 1 d . . .
C26 C 0.6922(6) 0.6207(7) -0.0546(4) 0.094(2) Uani 1 1 d D . .
C27 C 0.4583(7) 0.2019(7) -0.0675(4) 0.098(2) Uani 1 1 d . . .
C33 C 0.6306(5) 0.4606(5) 0.2034(3) 0.0680(16) Uani 1 1 d . . .
C34 C 0.5606(6) 0.3528(6) 0.2114(3) 0.0794(18) Uani 1 1 d . . .
H34A H 0.5209 0.3306 0.2445 0.095 Uiso 1 1 calc R . .
C35 C 0.5631(5) 0.2867(5) 0.1598(3) 0.0706(16) Uani 1 1 d . . .
C36 C 0.6621(8) 0.5691(7) 0.2441(4) 0.093(2) Uani 1 1 d . . .
C37 C 0.5006(8) 0.1616(7) 0.1449(5) 0.100(2) Uani 1 1 d . . .
F16A F 1.1558(15) 0.5809(18) 0.0723(7) 0.116(8) Uani 0.42(3) 1 d PD A 1
F16B F 1.085(2) 0.6539(14) 0.1284(19) 0.208(19) Uani 0.42(3) 1 d PD A 1
F16C F 1.1545(16) 0.563(2) 0.1640(10) 0.217(19) Uani 0.42(3) 1 d PD A 1
F16D F 1.0965(15) 0.6513(12) 0.0983(8) 0.131(9) Uani 0.58(3) 1 d PD A 2
F16E F 1.1004(15) 0.5921(13) 0.1780(5) 0.150(7) Uani 0.58(3) 1 d PD A 2
F16F F 1.1793(10) 0.5575(15) 0.1080(14) 0.215(15) Uani 0.58(3) 1 d PD A 2
F17A F 0.7095(5) 0.1490(4) -0.0407(3) 0.1355(18) Uani 1 1 d . . .
F17B F 0.8454(5) 0.1293(4) 0.0058(3) 0.146(2) Uani 1 1 d . . .
F17C F 0.7027(5) 0.1011(4) 0.0491(3) 0.152(2) Uani 1 1 d . . .
F26A F 0.654(2) 0.6794(17) -0.0268(17) 0.18(2) Uani 0.46(4) 1 d PD B 1
F26B F 0.8050(10) 0.6794(14) -0.0363(11) 0.100(7) Uani 0.46(4) 1 d PD B 1
F26C F 0.672(3) 0.6161(15) -0.1155(6) 0.19(2) Uani 0.46(4) 1 d PD B 1
F26D F 0.736(3) 0.6994(10) -0.0033(6) 0.18(2) Uani 0.54(4) 1 d PD B 2
F26E F 0.775(2) 0.645(2) -0.0866(18) 0.190(18) Uani 0.54(4) 1 d PD B 2
F26F F 0.6164(13) 0.6387(13) -0.0863(11) 0.137(7) Uani 0.54(4) 1 d PD B 2
F27A F 0.3836(4) 0.1862(4) -0.1204(2) 0.149(2) Uani 1 1 d . . .
F27B F 0.5040(5) 0.1398(4) -0.0807(3) 0.147(2) Uani 1 1 d . . .
F27C F 0.3940(4) 0.1641(4) -0.0241(3) 0.1290(17) Uani 1 1 d . . .
F36A F 0.5983(7) 0.5596(5) 0.2860(4) 0.222(4) Uani 1 1 d . . .
F36B F 0.7654(6) 0.6164(5) 0.2806(3) 0.179(3) Uani 1 1 d . . .
F36C F 0.6681(6) 0.6460(5) 0.2161(2) 0.163(3) Uani 1 1 d . . .
F37A F 0.5710(5) 0.1199(4) 0.1396(3) 0.1378(19) Uani 1 1 d . . .
F37B F 0.4456(5) 0.1230(4) 0.1916(3) 0.145(2) Uani 1 1 d . . .
F37C F 0.4204(5) 0.1149(4) 0.0919(3) 0.144(2) Uani 1 1 d . . .
B1 B 0.6581(6) 0.3178(5) 0.0574(3) 0.0581(16) Uani 1 1 d . . .
Ag2 Ag 0.87247(4) 0.17292(4) 0.40657(2) 0.07684(19) Uani 1 1 d . . .
N1' N 0.6838(5) 0.1130(6) 0.3949(4) 0.114(2) Uani 1 1 d . . .
N2' N 0.6516(8) 0.1677(10) 0.4288(8) 0.236(7) Uani 1 1 d . . .
N3' N 0.6245(12) 0.2206(15) 0.4625(10) 0.346(13) Uani 1 1 d . . .
N41 N 1.1392(4) 0.3509(4) 0.4817(2) 0.0591(11) Uani 1 1 d . . .
N42 N 1.0280(4) 0.3145(4) 0.4890(2) 0.0596(12) Uani 1 1 d . . .
N51 N 1.1176(4) 0.1724(4) 0.4152(2) 0.0589(11) Uani 1 1 d . . .
N52 N 1.0023(4) 0.0986(4) 0.4082(2) 0.0589(11) Uani 1 1 d . . .
N61 N 1.1158(4) 0.3258(4) 0.3609(2) 0.0616(12) Uani 1 1 d . . .
N62 N 0.9999(4) 0.2916(4) 0.3453(2) 0.0637(12) Uani 1 1 d . . .
C1' C 0.5820(6) 0.0036(6) 0.3571(4) 0.0831(19) Uani 1 1 d . . .
C2' C 0.6310(8) -0.0363(8) 0.3083(5) 0.125(3) Uani 1 1 d . . .
H2'A H 0.6951 -0.0438 0.3288 0.150 Uiso 1 1 calc R . .
H2'B H 0.6610 0.0177 0.2810 0.150 Uiso 1 1 calc R . .
C3' C 0.5328(11) -0.1527(10) 0.2673(6) 0.155(4) Uani 1 1 d . . .
H3'A H 0.5649 -0.1825 0.2359 0.187 Uiso 1 1 calc R . .
C4' C 0.4853(12) -0.2305(9) 0.3093(9) 0.190(6) Uani 1 1 d . . .
H4'A H 0.5474 -0.2390 0.3314 0.228 Uiso 1 1 calc R . .
H4'B H 0.4263 -0.3039 0.2835 0.228 Uiso 1 1 calc R . .
C5' C 0.4310(18) -0.1919(12) 0.3587(8) 0.210(7) Uani 1 1 d . . .
H5'A H 0.3967 -0.2473 0.3853 0.252 Uiso 1 1 calc R . .
C6' C 0.5304(11) -0.0750(10) 0.4000(5) 0.182(5) Uani 1 1 d . . .
H6'A H 0.4986 -0.0443 0.4304 0.218 Uiso 1 1 calc R . .
H6'B H 0.5904 -0.0845 0.4239 0.218 Uiso 1 1 calc R . .
C7' C 0.4907(8) 0.0237(9) 0.3232(5) 0.141(3) Uani 1 1 d . . .
H7'A H 0.5249 0.0775 0.2964 0.169 Uiso 1 1 calc R . .
H7'B H 0.4601 0.0546 0.3543 0.169 Uiso 1 1 calc R . .
C8' C 0.4432(12) -0.1312(12) 0.2331(6) 0.183(5) Uani 1 1 d . . .
H8'A H 0.4801 -0.0736 0.2088 0.219 Uiso 1 1 calc R . .
H8'B H 0.3835 -0.1998 0.2033 0.219 Uiso 1 1 calc R . .
C9' C 0.3410(11) -0.1675(14) 0.3250(9) 0.222(8) Uani 1 1 d . . .
H9'A H 0.2734 -0.2381 0.3016 0.266 Uiso 1 1 calc R . .
H9'B H 0.3153 -0.1322 0.3569 0.266 Uiso 1 1 calc R . .
C10' C 0.3886(10) -0.0932(12) 0.2805(7) 0.165(5) Uani 1 1 d . . .
H10B H 0.3276 -0.0822 0.2581 0.197 Uiso 1 1 calc R . .
C43 C 1.0346(6) 0.3738(5) 0.5450(3) 0.0663(15) Uani 1 1 d . . .
C44 C 1.1473(7) 0.4487(6) 0.5746(3) 0.086(2) Uani 1 1 d . . .
H44A H 1.1741 0.4992 0.6140 0.104 Uiso 1 1 calc R . .
C45 C 1.2119(6) 0.4333(5) 0.5339(3) 0.0735(17) Uani 1 1 d . . .
C46 C 0.9258(8) 0.3546(7) 0.5662(4) 0.094(2) Uani 1 1 d . . .
C47 C 1.3432(8) 0.4923(9) 0.5456(5) 0.120(3) Uani 1 1 d . . .
C53 C 0.9921(6) -0.0021(5) 0.4074(3) 0.0636(15) Uani 1 1 d . . .
C54 C 1.0982(7) 0.0040(6) 0.4137(3) 0.0828(19) Uani 1 1 d . . .
H54A H 1.1137 -0.0550 0.4142 0.099 Uiso 1 1 calc R . .
C55 C 1.1765(6) 0.1147(6) 0.4188(3) 0.0736(17) Uani 1 1 d . . .
C56 C 0.8763(7) -0.1039(5) 0.4002(4) 0.0807(19) Uani 1 1 d . . .
C57 C 1.3046(8) 0.1633(8) 0.4268(6) 0.116(3) Uani 1 1 d . . .
C63 C 0.9870(6) 0.3319(5) 0.2945(3) 0.0709(16) Uani 1 1 d . C .
C64 C 1.0921(7) 0.3908(5) 0.2750(3) 0.086(2) Uani 1 1 d . . .
H64A H 1.1050 0.4256 0.2403 0.104 Uiso 1 1 calc R . .
C65 C 1.1719(6) 0.3862(5) 0.3180(3) 0.0711(17) Uani 1 1 d . . .
C66 C 0.8710(8) 0.3097(7) 0.2641(4) 0.098(2) Uani 1 1 d D . .
C67 C 1.2988(7) 0.4329(7) 0.3175(4) 0.101(2) Uani 1 1 d . . .
F46A F 0.8665(6) 0.3870(7) 0.5333(4) 0.199(3) Uani 1 1 d . . .
F46B F 0.9440(5) 0.4036(6) 0.6257(3) 0.170(2) Uani 1 1 d . . .
F46C F 0.8529(5) 0.2488(5) 0.5641(3) 0.154(2) Uani 1 1 d . . .
F47A F 1.3839(5) 0.4240(7) 0.5504(3) 0.185(3) Uani 1 1 d . . .
F47B F 1.3867(4) 0.5701(5) 0.5994(3) 0.182(3) Uani 1 1 d . . .
F47C F 1.3818(5) 0.5462(5) 0.4993(3) 0.175(3) Uani 1 1 d . . .
F56A F 0.8847(5) -0.1829(4) 0.4228(3) 0.169(3) Uani 1 1 d . . .
F56B F 0.8049(4) -0.0832(4) 0.4328(2) 0.1159(15) Uani 1 1 d . . .
F56C F 0.8168(4) -0.1447(3) 0.34098(19) 0.1072(13) Uani 1 1 d . . .
F57A F 1.3471(5) 0.2036(6) 0.3797(4) 0.176(3) Uani 1 1 d . . .
F57B F 1.3629(4) 0.2420(6) 0.4797(4) 0.163(2) Uani 1 1 d . . .
F57C F 1.3324(5) 0.0844(5) 0.4357(3) 0.166(2) Uani 1 1 d . . .
F66A F 0.8075(12) 0.3156(16) 0.3051(4) 0.129(6) Uani 0.71(4) 1 d PD C 1
F66B F 0.8057(12) 0.2082(13) 0.2293(10) 0.162(11) Uani 0.71(4) 1 d PD C 1
F66C F 0.8743(12) 0.377(2) 0.2275(12) 0.181(13) Uani 0.71(4) 1 d PD C 1
F66D F 0.7828(17) 0.228(4) 0.277(3) 0.22(4) Uani 0.29(4) 1 d PD C 2
F66E F 0.858(3) 0.288(5) 0.2017(6) 0.128(14) Uani 0.29(4) 1 d PD C 2
F66F F 0.860(4) 0.398(3) 0.277(2) 0.17(3) Uani 0.29(4) 1 d PD C 2
F67A F 1.3665(4) 0.5156(4) 0.3672(3) 0.1420(19) Uani 1 1 d . . .
F67B F 1.3331(4) 0.3572(5) 0.3158(3) 0.1286(17) Uani 1 1 d . . .
F67C F 1.3218(4) 0.4762(5) 0.2659(3) 0.149(2) Uani 1 1 d . . .
B2 B 1.1676(6) 0.3023(6) 0.4216(3) 0.0596(17) Uani 1 1 d . . .
H1 H 0.606(4) 0.234(4) 0.042(2) 0.043(12) Uiso 1 1 d . . .
H2 H 1.261(4) 0.340(4) 0.427(2) 0.046(12) Uiso 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'
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'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N22 156.5(2) . . ?
N1 Ag1 N32 116.0(2) . . ?
N22 Ag1 N32 81.39(16) . . ?
N1 Ag1 N12 115.6(2) . . ?
N22 Ag1 N12 81.21(15) . . ?
N32 Ag1 N12 81.29(15) . . ?
N2 N1 C1 112.8(6) . . ?
N2 N1 Ag1 117.9(5) . . ?
C1 N1 Ag1 129.2(4) . . ?
N3 N2 N1 176.0(9) . . ?
C15 N11 N12 108.9(4) . . ?
C15 N11 B1 129.6(5) . . ?
N12 N11 B1 121.5(4) . . ?
C13 N12 N11 105.8(5) . . ?
C13 N12 Ag1 135.9(4) . . ?
N11 N12 Ag1 116.6(3) . . ?
N22 N21 C25 108.9(4) . . ?
N22 N21 B1 122.5(4) . . ?
C25 N21 B1 128.6(5) . . ?
C23 N22 N21 106.0(4) . . ?
C23 N22 Ag1 135.6(4) . . ?
N21 N22 Ag1 117.3(3) . . ?
N32 N31 C35 108.0(5) . . ?
N32 N31 B1 120.8(4) . . ?
C35 N31 B1 131.2(5) . . ?
C33 N32 N31 106.1(5) . . ?
C33 N32 Ag1 135.0(4) . . ?
N31 N32 Ag1 117.6(3) . . ?
C7 C1 C6 110.7(11) . . ?
C7 C1 C2 108.2(11) . . ?
C6 C1 C2 106.7(10) . . ?
C7 C1 N1 111.6(6) . . ?
C6 C1 N1 113.0(6) . . ?
C2 C1 N1 106.3(6) . . ?
C1 C2 C3 111.0(8) . . ?
C4 C3 C8 119.0(13) . . ?
C4 C3 C2 95.5(12) . . ?
C8 C3 C2 103.3(12) . . ?
C5 C4 C3 115.6(11) . . ?
C9 C5 C4 117.4(13) . . ?
C9 C5 C6 93.2(12) . . ?
C4 C5 C6 105.1(11) . . ?
C1 C6 C5 112.9(8) . . ?
C1 C7 C10 111.0(8) . . ?
C3 C8 C10 113.6(13) . . ?
C5 C9 C10 118.9(13) . . ?
C9 C10 C8 118.7(16) . . ?
C9 C10 C7 102.5(12) . . ?
C8 C10 C7 91.7(17) . . ?
N12 C13 C14 111.8(6) . . ?
N12 C13 C16 119.5(6) . . ?
C14 C13 C16 128.7(6) . . ?
C15 C14 C13 104.4(5) . . ?
N11 C15 C14 109.0(5) . . ?
N11 C15 C17 125.1(6) . . ?
C14 C15 C17 125.8(6) . . ?
F16C C16 F16D 126.9(16) . . ?
F16C C16 F16F 60.9(10) . . ?
F16D C16 F16F 110.0(11) . . ?
F16C C16 F16B 108.1(13) . . ?
F16D C16 F16B 31.2(15) . . ?
F16F C16 F16B 126.8(15) . . ?
F16C C16 F16E 46.8(13) . . ?
F16D C16 F16E 101.5(10) . . ?
F16F C16 F16E 106.1(10) . . ?
F16B C16 F16E 71.6(16) . . ?
F16C C16 F16A 102.4(11) . . ?
F16D C16 F16A 76.1(11) . . ?
F16F C16 F16A 43.2(10) . . ?
F16B C16 F16A 104.7(12) . . ?
F16E C16 F16A 140.1(11) . . ?
F16C C16 C13 115.7(11) . . ?
F16D C16 C13 114.7(9) . . ?
F16F C16 C13 115.0(9) . . ?
F16B C16 C13 115.8(13) . . ?
F16E C16 C13 108.2(8) . . ?
F16A C16 C13 108.7(10) . . ?
F17C C17 F17A 108.1(8) . . ?
F17C C17 F17B 106.2(7) . . ?
F17A C17 F17B 105.2(7) . . ?
F17C C17 C15 115.1(8) . . ?
F17A C17 C15 111.7(7) . . ?
F17B C17 C15 109.8(7) . . ?
N22 C23 C24 111.5(5) . . ?
N22 C23 C26 121.1(6) . . ?
C24 C23 C26 127.4(6) . . ?
C25 C24 C23 104.4(5) . . ?
C24 C25 N21 109.2(5) . . ?
C24 C25 C27 126.8(6) . . ?
N21 C25 C27 124.0(6) . . ?
F26A C26 F26D 48.0(10) . . ?
F26A C26 F26E 132.5(13) . . ?
F26D C26 F26E 105.7(11) . . ?
F26A C26 F26F 59.3(11) . . ?
F26D C26 F26F 103.6(10) . . ?
F26E C26 F26F 106.0(10) . . ?
F26A C26 F26C 108.3(10) . . ?
F26D C26 F26C 135.7(12) . . ?
F26E C26 F26C 59.5(10) . . ?
F26F C26 F26C 52.2(10) . . ?
F26A C26 F26B 105.5(11) . . ?
F26D C26 F26B 61.3(10) . . ?
F26E C26 F26B 48.7(11) . . ?
F26F C26 F26B 133.1(11) . . ?
F26C C26 F26B 105.5(11) . . ?
F26A C26 C23 114.3(10) . . ?
F26D C26 C23 113.4(9) . . ?
F26E C26 C23 112.7(10) . . ?
F26F C26 C23 114.6(9) . . ?
F26C C26 C23 110.7(10) . . ?
F26B C26 C23 112.0(9) . . ?
F27B C27 F27C 108.4(8) . . ?
F27B C27 F27A 108.0(7) . . ?
F27C C27 F27A 106.1(7) . . ?
F27B C27 C25 114.3(7) . . ?
F27C C27 C25 112.4(7) . . ?
F27A C27 C25 107.2(7) . . ?
N32 C33 C34 111.9(6) . . ?
N32 C33 C36 118.6(6) . . ?
C34 C33 C36 129.4(6) . . ?
C35 C34 C33 103.6(6) . . ?
C34 C35 N31 110.4(5) . . ?
C34 C35 C37 125.7(6) . . ?
N31 C35 C37 123.8(6) . . ?
F36C C36 F36A 108.6(8) . . ?
F36C C36 F36B 102.8(8) . . ?
F36A C36 F36B 101.2(7) . . ?
F36C C36 C33 117.1(6) . . ?
F36A C36 C33 113.3(7) . . ?
F36B C36 C33 112.3(7) . . ?
F37C C37 F37A 106.7(8) . . ?
F37C C37 F37B 106.1(7) . . ?
F37A C37 F37B 106.5(7) . . ?
F37C C37 C35 114.1(7) . . ?
F37A C37 C35 113.1(7) . . ?
F37B C37 C35 109.9(7) . . ?
N31 B1 N21 110.8(5) . . ?
N31 B1 N11 110.9(5) . . ?
N21 B1 N11 109.7(4) . . ?
N1' Ag2 N42 128.8(2) . . ?
N1' Ag2 N52 139.5(2) . . ?
N42 Ag2 N52 80.68(15) . . ?
N1' Ag2 N62 125.4(2) . . ?
N42 Ag2 N62 78.87(16) . . ?
N52 Ag2 N62 82.64(16) . . ?
N2' N1' C1' 111.4(7) . . ?
N2' N1' Ag2 118.6(6) . . ?
C1' N1' Ag2 129.4(5) . . ?
N3' N2' N1' 177.6(15) . . ?
N42 N41 C45 108.0(5) . . ?
N42 N41 B2 121.8(4) . . ?
C45 N41 B2 130.2(5) . . ?
C43 N42 N41 106.4(5) . . ?
C43 N42 Ag2 134.6(4) . . ?
N41 N42 Ag2 119.0(3) . . ?
N52 N51 C55 108.4(5) . . ?
N52 N51 B2 122.7(4) . . ?
C55 N51 B2 128.9(5) . . ?
C53 N52 N51 106.5(5) . . ?
C53 N52 Ag2 135.8(4) . . ?
N51 N52 Ag2 117.6(3) . . ?
N62 N61 C65 108.8(5) . . ?
N62 N61 B2 121.7(4) . . ?
C65 N61 B2 129.3(5) . . ?
C63 N62 N61 106.2(5) . . ?
C63 N62 Ag2 135.8(4) . . ?
N61 N62 Ag2 117.9(3) . . ?
C2' C1' C6' 114.2(8) . . ?
C2' C1' N1' 104.2(6) . . ?
C6' C1' N1' 110.3(7) . . ?
C2' C1' C7' 108.0(8) . . ?
C6' C1' C7' 109.7(8) . . ?
N1' C1' C7' 110.3(7) . . ?
C1' C2' C3' 108.6(8) . . ?
C4' C3' C8' 112.3(12) . . ?
C4' C3' C2' 109.0(10) . . ?
C8' C3' C2' 106.2(10) . . ?
C3' C4' C5' 113.2(12) . . ?
C4' C5' C9' 109.6(16) . . ?
C4' C5' C6' 106.8(14) . . ?
C9' C5' C6' 105.3(14) . . ?
C1' C6' C5' 109.2(9) . . ?
C1' C7' C10' 108.5(8) . . ?
C10' C8' C3' 109.8(11) . . ?
C10' C9' C5' 111.9(12) . . ?
C9' C10' C8' 114.9(14) . . ?
C9' C10' C7' 106.1(11) . . ?
C8' C10' C7' 105.9(10) . . ?
N42 C43 C44 111.7(6) . . ?
N42 C43 C46 119.3(6) . . ?
C44 C43 C46 128.9(6) . . ?
C45 C44 C43 104.6(6) . . ?
C44 C45 N41 109.3(6) . . ?
C44 C45 C47 125.9(6) . . ?
N41 C45 C47 124.7(6) . . ?
F46A C46 F46B 106.7(7) . . ?
F46A C46 F46C 104.6(8) . . ?
F46B C46 F46C 103.7(7) . . ?
F46A C46 C43 114.6(7) . . ?
F46B C46 C43 112.8(7) . . ?
F46C C46 C43 113.5(6) . . ?
F47A C47 F47B 108.3(10) . . ?
F47A C47 F47C 109.3(9) . . ?
F47B C47 F47C 106.5(9) . . ?
F47A C47 C45 112.9(9) . . ?
F47B C47 C45 109.2(8) . . ?
F47C C47 C45 110.4(9) . . ?
N52 C53 C54 111.4(6) . . ?
N52 C53 C56 121.1(6) . . ?
C54 C53 C56 127.6(6) . . ?
C55 C54 C53 105.1(6) . . ?
C54 C55 N51 108.7(6) . . ?
C54 C55 C57 125.1(7) . . ?
N51 C55 C57 126.2(6) . . ?
F56A C56 F56C 109.4(6) . . ?
F56A C56 F56B 105.2(7) . . ?
F56C C56 F56B 103.7(6) . . ?
F56A C56 C53 111.8(6) . . ?
F56C C56 C53 113.5(6) . . ?
F56B C56 C53 112.6(5) . . ?
F57A C57 F57B 108.3(9) . . ?
F57A C57 F57C 108.0(8) . . ?
F57B C57 F57C 102.9(9) . . ?
F57A C57 C55 114.6(9) . . ?
F57B C57 C55 112.8(8) . . ?
F57C C57 C55 109.6(7) . . ?
N62 C63 C64 111.7(6) . . ?
N62 C63 C66 120.9(6) . . ?
C64 C63 C66 127.4(6) . . ?
C65 C64 C63 104.6(6) . . ?
C64 C65 N61 108.7(6) . . ?
C64 C65 C67 126.7(6) . . ?
N61 C65 C67 124.6(6) . . ?
F66D C66 F66C 129.3(15) . . ?
F66D C66 F66F 107.6(13) . . ?
F66C C66 F66F 51.7(17) . . ?
F66D C66 F66B 52(2) . . ?
F66C C66 F66B 106.3(9) . . ?
F66F C66 F66B 135.4(15) . . ?
F66D C66 F66A 53(3) . . ?
F66C C66 F66A 106.0(9) . . ?
F66F C66 F66A 60(2) . . ?
F66B C66 F66A 103.0(9) . . ?
F66D C66 F66E 106.1(13) . . ?
F66C C66 F66E 54.2(13) . . ?
F66F C66 F66E 104.2(12) . . ?
F66B C66 F66E 58.1(15) . . ?
F66A C66 F66E 136.4(14) . . ?
F66D C66 C63 116.6(13) . . ?
F66C C66 C63 114.0(9) . . ?
F66F C66 C63 111.4(14) . . ?
F66B C66 C63 113.1(9) . . ?
F66A C66 C63 113.5(8) . . ?
F66E C66 C63 110.1(14) . . ?
F67A C67 F67B 107.2(8) . . ?
F67A C67 F67C 106.3(6) . . ?
F67B C67 F67C 107.2(8) . . ?
F67A C67 C65 112.7(8) . . ?
F67B C67 C65 114.1(6) . . ?
F67C C67 C65 108.9(7) . . ?
N41 B2 N61 110.2(5) . . ?
N41 B2 N51 110.0(5) . . ?
N61 B2 N51 110.4(5) . . ?
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 N1 2.236(5) . ?
Ag1 N22 2.343(4) . ?
Ag1 N32 2.395(5) . ?
Ag1 N12 2.403(4) . ?
N1 N2 1.227(9) . ?
N1 C1 1.499(8) . ?
N2 N3 1.125(10) . ?
N11 C15 1.353(7) . ?
N11 N12 1.361(6) . ?
N11 B1 1.562(8) . ?
N12 C13 1.325(7) . ?
N21 N22 1.355(6) . ?
N21 C25 1.355(7) . ?
N21 B1 1.549(8) . ?
N22 C23 1.328(7) . ?
N31 N32 1.353(6) . ?
N31 C35 1.354(7) . ?
N31 B1 1.544(8) . ?
N32 C33 1.331(7) . ?
C1 C7 1.406(11) . ?
C1 C6 1.415(11) . ?
C1 C2 1.461(12) . ?
C2 C3 1.663(14) . ?
C3 C4 1.423(15) . ?
C3 C8 1.44(2) . ?
C4 C5 1.419(15) . ?
C5 C9 1.367(18) . ?
C5 C6 1.653(14) . ?
C7 C10 1.700(18) . ?
C8 C10 1.44(2) . ?
C9 C10 1.422(19) . ?
C13 C14 1.375(8) . ?
C13 C16 1.495(9) . ?
C14 C15 1.358(9) . ?
C15 C17 1.466(10) . ?
C16 F16C 1.274(12) . ?
C16 F16D 1.273(11) . ?
C16 F16F 1.259(10) . ?
C16 F16B 1.265(12) . ?
C16 F16E 1.310(11) . ?
C16 F16A 1.317(12) . ?
C17 F17C 1.288(10) . ?
C17 F17A 1.328(9) . ?
C17 F17B 1.332(8) . ?
C23 C24 1.380(8) . ?
C23 C26 1.474(9) . ?
C24 C25 1.353(9) . ?
C25 C27 1.502(10) . ?
C26 F26A 1.263(11) . ?
C26 F26D 1.288(11) . ?
C26 F26E 1.290(11) . ?
C26 F26F 1.292(10) . ?
C26 F26C 1.293(11) . ?
C26 F26B 1.296(11) . ?
C27 F27B 1.284(9) . ?
C27 F27C 1.324(9) . ?
C27 F27A 1.342(8) . ?
C33 C34 1.375(8) . ?
C33 C36 1.463(9) . ?
C34 C35 1.350(8) . ?
C35 C37 1.480(9) . ?
C36 F36C 1.263(9) . ?
C36 F36A 1.280(9) . ?
C36 F36B 1.300(9) . ?
C37 F37C 1.312(10) . ?
C37 F37A 1.317(9) . ?
C37 F37B 1.327(8) . ?
Ag2 N1' 2.203(6) . ?
Ag2 N42 2.369(5) . ?
Ag2 N52 2.389(5) . ?
Ag2 N62 2.389(5) . ?
N1' N2' 1.228(12) . ?
N1' C1' 1.496(9) . ?
N2' N3' 1.162(14) . ?
N41 N42 1.350(6) . ?
N41 C45 1.360(7) . ?
N41 B2 1.540(8) . ?
N42 C43 1.329(7) . ?
N51 N52 1.350(6) . ?
N51 C55 1.360(7) . ?
N51 B2 1.563(8) . ?
N52 C53 1.327(7) . ?
N61 N62 1.361(6) . ?
N61 C65 1.365(7) . ?
N61 B2 1.551(8) . ?
N62 C63 1.320(7) . ?
C1' C2' 1.471(10) . ?
C1' C6' 1.481(11) . ?
C1' C7' 1.502(10) . ?
C2' C3' 1.555(13) . ?
C3' C4' 1.451(15) . ?
C3' C8' 1.498(15) . ?
C4' C5' 1.519(19) . ?
C5' C9' 1.52(2) . ?
C5' C6' 1.566(17) . ?
C7' C10' 1.587(14) . ?
C8' C10' 1.489(15) . ?
C9' C10' 1.464(17) . ?
C43 C44 1.359(9) . ?
C43 C46 1.475(10) . ?
C44 C45 1.353(9) . ?
C45 C47 1.503(11) . ?
C46 F46A 1.271(9) . ?
C46 F46B 1.299(8) . ?
C46 F46C 1.301(9) . ?
C47 F47A 1.301(12) . ?
C47 F47B 1.319(9) . ?
C47 F47C 1.325(11) . ?
C53 C54 1.361(9) . ?
C53 C56 1.478(9) . ?
C54 C55 1.355(9) . ?
C55 C57 1.479(10) . ?
C56 F56A 1.298(7) . ?
C56 F56C 1.311(7) . ?
C56 F56B 1.349(8) . ?
C57 F57A 1.276(11) . ?
C57 F57B 1.318(11) . ?
C57 F57C 1.334(9) . ?
C63 C64 1.386(9) . ?
C63 C66 1.472(10) . ?
C64 C65 1.357(9) . ?
C65 C67 1.491(10) . ?
C66 F66D 1.272(13) . ?
C66 F66C 1.285(9) . ?
C66 F66F 1.293(13) . ?
C66 F66B 1.298(11) . ?
C66 F66A 1.305(10) . ?
C66 F66E 1.306(13) . ?
C67 F67A 1.314(9) . ?
C67 F67B 1.322(9) . ?
C67 F67C 1.328(8) . ?
