#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/40/7104031.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_7104031
loop_
_publ_author_name
'Dolomanov, Oleg V'
'Blake, Alexander J'
'Champness, Neil R'
'Schröder, Martin'
'Wilson, Claire'
_publ_section_title
;
 A novel synthetic strategy for hexanuclear supramolecular
 architectures
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              682
_journal_page_last               683
_journal_paper_doi               10.1039/b300605k
_journal_year                    2003
_chemical_formula_sum            'C168 H120 Ag6 F36 N36 Sb6'
_chemical_formula_weight         4704.72
_chemical_name_common
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver hexafluoroantimonate
;
_chemical_name_systematic
;
bis(6,6'-ethynyl-4-pyridine)2,2'-bipyridyl silver hexafluoroantimonate
;
_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   'difference Fourier'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.311(4)
_cell_angle_beta                 96.282(5)
_cell_angle_gamma                113.352(4)
_cell_formula_units_Z            1
_cell_length_a                   15.971(5)
_cell_length_b                   18.961(6)
_cell_length_c                   19.029(6)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.15
_cell_volume                     4610(3)
_computing_cell_refinement       'Bruker SAINT version 6.02a (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'OLEX (Oleg V. Dolomanov, 2002)'
_computing_publication_material  'SHELXL-97; PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.109
_diffrn_reflns_av_sigmaI/netI    0.169
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41278
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       column
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.56
_refine_diff_density_rms         0.23
_refine_ls_extinction_coef       0.00120(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1141
_refine_ls_number_reflns         16122
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1856
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0873P)²] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                7531
_reflns_number_total             16122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300605k.txt
_cod_data_source_block           Compound_3(AGSBL6)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometrically placed' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7104031
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
Sb15 Sb 0.0000 0.0000 0.0000 0.0396(4) Uani 1 2 d SU . .
F16 F 0.0751(9) -0.0221(11) 0.0596(10) 0.140(6) Uani 1 1 d U . .
F17 F 0.0546(12) 0.1136(8) 0.0794(8) 0.146(6) Uani 1 1 d U . .
F18 F -0.0997(8) -0.0355(8) 0.0434(8) 0.103(4) Uani 1 1 d U . .
Sb19 Sb 0.57030(8) 0.37091(7) 0.04528(7) 0.0498(3) Uani 1 1 d U . .
F20 F 0.5823(6) 0.4509(7) 0.1470(6) 0.076(3) Uani 1 1 d U . .
F21 F 0.6829(7) 0.4568(7) 0.0452(7) 0.084(3) Uani 1 1 d U . .
F22 F 0.6418(8) 0.3350(8) 0.0911(7) 0.095(3) Uani 1 1 d U . .
F23 F 0.5560(9) 0.2914(8) -0.0571(7) 0.108(4) Uani 1 1 d U . .
F24 F 0.4569(7) 0.2868(6) 0.0451(6) 0.073(3) Uani 1 1 d U . .
F25 F 0.4980(8) 0.4077(8) 0.0003(7) 0.090(3) Uani 1 1 d U . .
Ag1 Ag -0.03225(7) -0.30228(7) 0.08868(7) 0.0378(3) Uani 1 1 d U . .
Ag2 Ag 0.34015(7) 0.26388(8) 0.32990(7) 0.0419(3) Uani 1 1 d U . .
Ag3 Ag 0.28847(8) -0.05641(7) -0.20501(7) 0.0388(3) Uani 1 1 d U . .
N1 N -0.0779(7) -0.3706(7) 0.1702(6) 0.029(2) Uani 1 1 d U . .
N1' N 0.0462(7) -0.3858(7) 0.0890(6) 0.030(2) Uani 1 1 d U . .
N1A N 0.4464(7) 0.2985(7) 0.4525(6) 0.031(2) Uani 1 1 d U . .
N1B N 0.4829(7) 0.4045(7) 0.3821(6) 0.032(2) Uani 1 1 d U . .
N1C N 0.3118(8) -0.1421(8) -0.3245(7) 0.038(3) Uani 1 1 d U . .
N1D N 0.4536(7) -0.0245(7) -0.1830(7) 0.035(3) Uani 1 1 d U . .
N12 N -0.2465(8) -0.0467(8) 0.1922(7) 0.042(3) Uani 1 1 d U . .
N12' N 0.2158(8) -0.1482(8) -0.1531(7) 0.037(3) Uani 1 1 d U . .
N12A N 0.0775(9) -0.1594(8) 0.1908(8) 0.051(3) Uani 1 1 d U . .
N12B N 0.1456(8) 0.3241(8) 0.0091(7) 0.039(3) Uani 1 1 d U . .
N12C N -0.1919(7) -0.2306(7) -0.3412(7) 0.037(3) Uani 1 1 d U . .
N12D N 0.3761(8) 0.1974(8) 0.2184(7) 0.045(3) Uani 1 1 d U . .
C2 C -0.0526(9) -0.4296(9) 0.1674(9) 0.035(3) Uani 1 1 d U . .
C2' C 0.0277(9) -0.4294(9) 0.1311(8) 0.033(3) Uani 1 1 d U . .
C2A C 0.5225(9) 0.3834(9) 0.4961(8) 0.031(3) Uani 1 1 d U . .
C2B C 0.5492(9) 0.4300(8) 0.4493(8) 0.029(3) Uani 1 1 d U . .
C2C C 0.4005(9) -0.1319(9) -0.3244(8) 0.031(3) Uani 1 1 d U . .
C2D C 0.4803(10) -0.0597(9) -0.2473(8) 0.038(3) Uani 1 1 d U . .
C3 C -0.0941(10) -0.4861(9) 0.2001(9) 0.040(3) Uani 1 1 d U . .
H3A H -0.0745 -0.5279 0.1982 0.048 Uiso 1 1 calc R . .
C3' C 0.0804(10) -0.4704(9) 0.1418(9) 0.037(3) Uani 1 1 d U . .
H3'A H 0.0661 -0.5009 0.1720 0.045 Uiso 1 1 calc R . .
C3A C 0.5722(9) 0.4168(9) 0.5770(8) 0.037(3) Uani 1 1 d U . .
H3AA H 0.6246 0.4748 0.6062 0.045 Uiso 1 1 calc R . .
C3B C 0.6438(9) 0.4989(9) 0.4723(9) 0.038(3) Uani 1 1 d U . .
H3BA H 0.6906 0.5190 0.5208 0.046 Uiso 1 1 calc R . .
C3C C 0.4175(10) -0.1834(9) -0.3904(9) 0.047(4) Uani 1 1 d U . .
H3CA H 0.4812 -0.1722 -0.3894 0.057 Uiso 1 1 calc R . .
C3D C 0.5772(10) -0.0283(11) -0.2444(10) 0.058(5) Uani 1 1 d U . .
H3DA H 0.5946 -0.0515 -0.2911 0.070 Uiso 1 1 calc R . .
C4 C -0.1619(12) -0.4785(11) 0.2336(10) 0.054(4) Uani 1 1 d U . .
H4A H -0.1912 -0.5168 0.2544 0.065 Uiso 1 1 calc R . .
C4' C 0.1527(10) -0.4664(9) 0.1083(9) 0.041(3) Uani 1 1 d U . .
H4'A H 0.1895 -0.4935 0.1155 0.049 Uiso 1 1 calc R . .
C4A C 0.5456(10) 0.3661(9) 0.6148(9) 0.039(3) Uani 1 1 d U . .
H4AA H 0.5788 0.3900 0.6701 0.047 Uiso 1 1 calc R . .
C4B C 0.6671(10) 0.5369(10) 0.4227(9) 0.048(4) Uani 1 1 d U . .
H4BA H 0.7307 0.5820 0.4372 0.058 Uiso 1 1 calc R . .
C4C C 0.3387(11) -0.2529(10) -0.4591(10) 0.056(4) Uani 1 1 d U . .
H4CA H 0.3478 -0.2923 -0.5033 0.067 Uiso 1 1 calc R . .
C4D C 0.6460(12) 0.0372(13) -0.1713(11) 0.087(7) Uani 1 1 d U . .
H4DA H 0.7123 0.0594 -0.1668 0.105 Uiso 1 1 calc R . .
C5 C -0.1905(10) -0.4177(10) 0.2390(9) 0.044(4) Uani 1 1 d U . .
H5A H -0.2369 -0.4117 0.2647 0.053 Uiso 1 1 calc R . .
C5' C 0.1712(10) -0.4227(9) 0.0644(9) 0.040(3) Uani 1 1 d U . .
H5'A H 0.2204 -0.4203 0.0400 0.048 Uiso 1 1 calc R . .
C5A C 0.4708(10) 0.2807(10) 0.5725(9) 0.040(3) Uani 1 1 d U . .
H5AA H 0.4531 0.2443 0.5971 0.048 Uiso 1 1 calc R . .
C5B C 0.5985(9) 0.5095(9) 0.3523(9) 0.043(4) Uani 1 1 d U . .
H5BA H 0.6133 0.5346 0.3179 0.051 Uiso 1 1 calc R . .
C5C C 0.2469(11) -0.2627(11) -0.4608(9) 0.056(4) Uani 1 1 d U . .
H5CA H 0.1931 -0.3065 -0.5077 0.067 Uiso 1 1 calc R . .
C5D C 0.6186(12) 0.0707(13) -0.1047(11) 0.085(7) Uani 1 1 d U . .
H5DA H 0.6663 0.1149 -0.0542 0.102 Uiso 1 1 calc R . .
C6 C -0.1481(10) -0.3653(9) 0.2051(8) 0.036(3) Uani 1 1 d U . .
C6' C 0.1183(9) -0.3817(9) 0.0552(8) 0.034(3) Uani 1 1 d U . .
C6A C 0.4219(10) 0.2498(10) 0.4913(9) 0.040(3) Uani 1 1 d U . .
C6B C 0.5044(9) 0.4415(9) 0.3349(8) 0.034(3) Uani 1 1 d U . .
C6C C 0.2354(10) -0.2068(10) -0.3923(9) 0.040(3) Uani 1 1 d U . .
C6D C 0.5229(11) 0.0405(11) -0.1108(9) 0.054(4) Uani 1 1 d U . .
C7 C -0.1712(10) -0.2977(10) 0.2062(9) 0.042(4) Uani 1 1 d U . .
C7' C 0.1347(9) -0.3346(9) 0.0118(8) 0.034(3) Uani 1 1 d U . .
C7A C 0.3442(10) 0.1621(10) 0.4391(9) 0.042(4) Uani 1 1 d U . .
C7B C 0.4297(10) 0.4125(9) 0.2643(9) 0.040(4) Uani 1 1 d U . .
C7C C 0.1430(10) -0.2163(10) -0.3883(9) 0.044(4) Uani 1 1 d U . .
C7D C 0.4892(11) 0.0738(10) -0.0438(9) 0.049(4) Uani 1 1 d U . .
C8 C -0.1891(9) -0.2452(10) 0.1996(9) 0.040(4) Uani 1 1 d U . .
C8' C 0.1463(9) -0.2945(9) -0.0254(9) 0.036(3) Uani 1 1 d U . .
C8A C 0.2820(11) 0.0905(10) 0.3869(9) 0.046(4) Uani 1 1 d U . .
C8B C 0.3702(10) 0.3915(11) 0.2058(9) 0.045(4) Uani 1 1 d U . .
C8C C 0.0695(11) -0.2165(10) -0.3788(9) 0.048(4) Uani 1 1 d U . .
C8D C 0.4629(11) 0.0998(10) 0.0121(9) 0.043(4) Uani 1 1 d U . .
C9 C -0.2072(10) -0.1786(9) 0.1944(8) 0.038(3) Uani 1 1 d U . .
C9' C 0.1671(9) -0.2460(8) -0.0707(8) 0.031(3) Uani 1 1 d U . .
C9A C 0.2118(10) 0.0059(10) 0.3218(9) 0.044(3) Uani 1 1 d U . .
C9B C 0.2932(10) 0.3661(9) 0.1379(8) 0.037(3) Uani 1 1 d U . .
C9C C -0.0188(10) -0.2216(9) -0.3657(10) 0.043(3) Uani 1 1 d U . .
C9D C 0.4359(11) 0.1345(10) 0.0832(9) 0.041(3) Uani 1 1 d U . .
C10 C -0.2848(11) -0.1993(10) 0.1350(10) 0.049(4) Uani 1 1 d U . .
H10A H -0.3261 -0.2581 0.0941 0.059 Uiso 1 1 calc R . .
C10' C 0.2137(10) -0.2642(9) -0.1289(9) 0.038(3) Uani 1 1 d U . .
H10B H 0.2300 -0.3099 -0.1415 0.046 Uiso 1 1 calc R . .
C10A C 0.1491(11) -0.0024(10) 0.2578(9) 0.047(4) Uani 1 1 d U . .
H10C H 0.1509 0.0482 0.2576 0.056 Uiso 1 1 calc R . .
C10B C 0.3138(10) 0.3923(10) 0.0803(9) 0.044(4) Uani 1 1 d U . .
H10D H 0.3786 0.4249 0.0838 0.053 Uiso 1 1 calc R . .
C10C C -0.0299(9) -0.1985(10) -0.2896(9) 0.047(4) Uani 1 1 d U . .
H10E H 0.0216 -0.1791 -0.2446 0.056 Uiso 1 1 calc R . .
C10D C 0.4993(10) 0.1923(10) 0.1573(9) 0.046(4) Uani 1 1 d U . .
H10F H 0.5660 0.2130 0.1644 0.055 Uiso 1 1 calc R . .
C11 C -0.3003(11) -0.1312(10) 0.1372(9) 0.050(4) Uani 1 1 d U . .
H11A H -0.3535 -0.1460 0.0961 0.060 Uiso 1 1 calc R . .
C11' C 0.2351(10) -0.2133(10) -0.1674(9) 0.042(3) Uani 1 1 d U . .
H11B H 0.2659 -0.2264 -0.2070 0.050 Uiso 1 1 calc R . .
C11A C 0.0854(11) -0.0841(10) 0.1956(9) 0.048(4) Uani 1 1 d U . .
H11C H 0.0438 -0.0879 0.1529 0.057 Uiso 1 1 calc R . .
C11B C 0.2380(10) 0.3703(10) 0.0170(9) 0.040(3) Uani 1 1 d U . .
H11D H 0.2530 0.3890 -0.0218 0.048 Uiso 1 1 calc R . .
C11C C -0.1168(10) -0.2040(10) -0.2800(9) 0.048(4) Uani 1 1 d U . .
H11E H -0.1233 -0.1882 -0.2277 0.058 Uiso 1 1 calc R . .
C11D C 0.4700(10) 0.2223(10) 0.2234(9) 0.047(4) Uani 1 1 d U . .
H11F H 0.5176 0.2622 0.2748 0.057 Uiso 1 1 calc R . .
C13 C -0.1691(10) -0.0257(10) 0.2487(10) 0.050(4) Uani 1 1 d U . .
H13A H -0.1281 0.0340 0.2876 0.060 Uiso 1 1 calc R . .
C13' C 0.1700(9) -0.1306(9) -0.0979(8) 0.035(3) Uani 1 1 d U . .
H13B H 0.1556 -0.0840 -0.0863 0.042 Uiso 1 1 calc R . .
C13A C 0.1316(13) -0.1522(11) 0.2526(11) 0.078(6) Uani 1 1 d U . .
H13C H 0.1244 -0.2046 0.2521 0.094 Uiso 1 1 calc R . .
C13B C 0.1258(11) 0.3004(12) 0.0642(10) 0.061(5) Uani 1 1 d U . .
H13D H 0.0605 0.2706 0.0611 0.073 Uiso 1 1 calc R . .
C13C C -0.1801(10) -0.2492(10) -0.4135(9) 0.045(4) Uani 1 1 d U . .
H13E H -0.2318 -0.2650 -0.4565 0.054 Uiso 1 1 calc R . .
C13D C 0.3101(11) 0.1413(11) 0.1446(9) 0.060(5) Uani 1 1 d U . .
H13F H 0.2443 0.1240 0.1397 0.071 Uiso 1 1 calc R . .
C14 C -0.1472(11) -0.0898(10) 0.2514(10) 0.058(5) Uani 1 1 d U . .
H14A H -0.0921 -0.0731 0.2917 0.069 Uiso 1 1 calc R . .
C14' C 0.1436(9) -0.1797(8) -0.0575(9) 0.034(3) Uani 1 1 d U . .
H14B H 0.1092 -0.1676 -0.0206 0.041 Uiso 1 1 calc R . .
C14A C 0.2004(13) -0.0713(11) 0.3204(11) 0.073(6) Uani 1 1 d U . .
H14C H 0.2378 -0.0699 0.3639 0.087 Uiso 1 1 calc R . .
C14B C 0.1979(11) 0.3180(12) 0.1271(10) 0.065(5) Uani 1 1 d U . .
H14D H 0.1805 0.2960 0.1633 0.078 Uiso 1 1 calc R . .
C14C C -0.0964(10) -0.2468(10) -0.4292(9) 0.046(4) Uani 1 1 d U . .
H14E H -0.0917 -0.2618 -0.4820 0.055 Uiso 1 1 calc R . .
C14D C 0.3348(11) 0.1073(11) 0.0745(10) 0.061(5) Uani 1 1 d U . .
H14F H 0.2869 0.0678 0.0232 0.073 Uiso 1 1 calc R . .
Sb33 Sb 0.5000 0.0000 0.5000 0.0583(5) Uani 1 2 d SU . .
F34 F 0.3812(13) -0.0671(12) 0.4258(13) 0.246(11) Uani 1 1 d U . .
F35 F 0.5142(10) -0.1002(8) 0.4650(8) 0.112(4) Uani 1 1 d U . .
F36 F 0.548(2) 0.0203(13) 0.4255(12) 0.232(10) Uani 1 1 d U . .
Sb26 Sb 0.12259(8) 0.44881(9) 0.32320(8) 0.0691(4) Uani 1 1 d U . .
F27 F 0.1954(9) 0.5005(11) 0.2710(9) 0.130(5) Uani 1 1 d U . .
F28 F 0.1993(7) 0.3990(6) 0.3306(6) 0.069(3) Uani 1 1 d U . .
F29 F 0.0425(8) 0.3519(11) 0.2249(7) 0.154(5) Uani 1 1 d U . .
F30 F 0.0498(8) 0.3982(6) 0.3772(6) 0.077(3) Uani 1 1 d U . .
F31 F 0.0485(9) 0.5029(12) 0.3200(11) 0.151(5) Uani 1 1 d U . .
F32 F 0.2060(7) 0.5459(6) 0.4231(7) 0.089(3) Uani 1 1 d U . .
N40 N 0.2872(11) -0.3505(11) -0.3188(9) 0.077(5) Uani 1 1 d U . .
C41 C 0.2136(13) -0.3985(13) -0.3639(11) 0.064(5) Uani 1 1 d U . .
C42 C 0.1187(13) -0.4637(15) -0.4206(12) 0.102(8) Uani 1 1 d U . .
H42C H 0.0902 -0.5095 -0.4054 0.152 Uiso 1 1 calc R . .
H42B H 0.1235 -0.4897 -0.4749 0.152 Uiso 1 1 calc R . .
H42A H 0.0782 -0.4360 -0.4199 0.152 Uiso 1 1 calc R . .
N52 N 0.4002(13) 0.6291(13) 0.1992(12) 0.102(6) Uani 1 1 d U . .
C53 C 0.4701(15) 0.6256(13) 0.1921(12) 0.071(5) Uani 1 1 d U . .
C54 C 0.5599(15) 0.6251(15) 0.1894(13) 0.089(7) Uani 1 1 d U . .
H54A H 0.5663 0.5868 0.2097 0.133 Uiso 1 1 calc R . .
H54B H 0.6134 0.6848 0.2229 0.133 Uiso 1 1 calc R . .
H54C H 0.5610 0.6034 0.1336 0.133 Uiso 1 1 calc R . .
N49 N 0.7503(13) 0.7105(11) 0.3899(10) 0.086(5) Uani 1 1 d U . .
C50 C 0.7878(14) 0.7814(14) 0.4081(12) 0.072(6) Uani 1 1 d U . .
C51 C 0.8410(19) 0.8797(16) 0.4388(18) 0.135(11) Uani 1 1 d U . .
N43 N 0.135(2) -0.2674(18) 0.3550(18) 0.140(11) Uani 1 1 d U . .
C44 C 0.195(3) -0.2807(17) 0.3401(13) 0.105(9) Uani 1 1 d U . .
C45 C 0.292(2) -0.2826(17) 0.3220(18) 0.156(12) Uani 1 1 d U . .
H45C H 0.3473 -0.2418 0.3716 0.235 Uiso 1 1 calc R . .
H45B H 0.3046 -0.2652 0.2805 0.235 Uiso 1 1 calc R . .
H45A H 0.2837 -0.3420 0.3032 0.235 Uiso 1 1 calc R . .
N46 N 0.6414(17) -0.1511(17) 0.3239(15) 0.129(8) Uani 1 1 d U . .
C47 C 0.578(2) -0.1489(16) 0.2888(15) 0.095(7) Uani 1 1 d U . .
C48 C 0.493(2) -0.1489(16) 0.2447(14) 0.116(9) Uani 1 1 d U . .
N37 N 0.0470(18) -0.0841(18) -0.463(2) 0.159(11) Uani 1 1 d U . .
C38 C 0.122(2) -0.0772(18) -0.465(2) 0.127(11) Uani 1 1 d U . .
C39 C 0.2148(18) -0.0654(17) -0.4662(16) 0.123(9) Uani 1 1 d U . .
H39C H 0.2153 -0.0899 -0.5221 0.185 Uiso 1 1 calc R . .
H39B H 0.2321 -0.0955 -0.4403 0.185 Uiso 1 1 calc R . .
H39A H 0.2613 -0.0027 -0.4367 0.185 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'
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'
Sb Sb -0.5866 1.5461 '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
F17 Sb15 F16 90.8(8) . . ?
F17 Sb15 F18 91.9(6) . . ?
F16 Sb15 F18 91.8(6) . . ?
F22 Sb19 F23 90.9(6) . . ?
F22 Sb19 F25 179.3(6) . . ?
F23 Sb19 F25 89.8(6) . . ?
F22 Sb19 F20 90.4(5) . . ?
F23 Sb19 F20 178.7(5) . . ?
F25 Sb19 F20 89.0(5) . . ?
F22 Sb19 F24 90.5(5) . . ?
F23 Sb19 F24 90.3(5) . . ?
F25 Sb19 F24 89.3(4) . . ?
F20 Sb19 F24 89.3(4) . . ?
F22 Sb19 F21 90.7(5) . . ?
F23 Sb19 F21 90.0(5) . . ?
F25 Sb19 F21 89.5(5) . . ?
F20 Sb19 F21 90.3(4) . . ?
F24 Sb19 F21 178.8(5) . . ?
N12B Ag1 N12A 120.1(4) 2 . y
N12B Ag1 N1' 130.8(4) 2 . y
N12A Ag1 N1' 104.3(4) . . y
N12B Ag1 N1 119.5(4) 2 . y
N12A Ag1 N1 99.2(4) . . y
N1' Ag1 N1 68.4(4) . . y
N12C Ag2 N12D 126.5(4) 2 . y
N12C Ag2 N1A 109.4(4) 2 . y
N12D Ag2 N1A 113.1(4) . . y
N12C Ag2 N1B 130.8(4) 2 . y
N12D Ag2 N1B 94.5(4) . . y
N1A Ag2 N1B 69.3(4) . . y
N12 Ag3 N12' 118.0(4) 2 . y
N12 Ag3 N1C 123.6(4) 2 . y
N12' Ag3 N1C 106.9(4) . . y
N12 Ag3 N1D 121.1(4) 2 . y
N12' Ag3 N1D 108.6(4) . . y
N1C Ag3 N1D 68.5(4) . . y
C2 N1 C6 118.0(12) . . ?
C2 N1 Ag1 119.4(9) . . y
C6 N1 Ag1 120.9(8) . . y
C2' N1' C6' 119.0(11) . . ?
C2' N1' Ag1 119.3(9) . . y
C6' N1' Ag1 121.2(9) . . y
C6A N1A C2A 117.8(12) . . ?
C6A N1A Ag2 123.2(9) . . y
C2A N1A Ag2 116.4(9) . . y
C6B N1B C2B 121.2(11) . . ?
C6B N1B Ag2 120.0(8) . . y
C2B N1B Ag2 116.4(9) . . y
C2C N1C C6C 118.6(11) . . ?
C2C N1C Ag3 120.1(9) . . y
C6C N1C Ag3 121.0(9) . . y
C2D N1D C6D 119.3(12) . . ?
C2D N1D Ag3 118.3(8) . . y
C6D N1D Ag3 121.2(9) . . y
C11 N12 C13 117.0(12) . . ?
C11 N12 Ag3 123.6(10) . 2 y
C13 N12 Ag3 118.9(10) . 2 y
C11' N12' C13' 117.5(13) . . ?
C11' N12' Ag3 117.1(9) . . y
C13' N12' Ag3 124.2(9) . . y
C13A N12A C11A 116.2(14) . . ?
C13A N12A Ag1 116.7(10) . . y
C11A N12A Ag1 126.9(10) . . y
C13B N12B C11B 118.2(12) . . ?
C13B N12B Ag1 122.6(10) . 2 y
C11B N12B Ag1 118.9(9) . 2 y
C13C N12C C11C 117.7(12) . . ?
C13C N12C Ag2 119.4(9) . 2 y
C11C N12C Ag2 122.2(10) . 2 y
C13D N12D C11D 117.2(13) . . ?
C13D N12D Ag2 123.4(10) . . y
C11D N12D Ag2 118.9(9) . . y
N1 C2 C3 122.2(13) . . ?
N1 C2 C2' 115.1(12) . . ?
C3 C2 C2' 122.6(13) . . ?
N1' C2' C3' 121.7(12) . . ?
N1' C2' C2 115.6(11) . . ?
C3' C2' C2 122.8(13) . . ?
N1A C2A C3A 120.4(13) . . ?
N1A C2A C2B 115.0(11) . . ?
C3A C2A C2B 124.5(12) . . ?
N1B C2B C3B 119.8(13) . . ?
N1B C2B C2A 118.6(11) . . ?
C3B C2B C2A 121.6(12) . . ?
N1C C2C C3C 122.7(12) . . ?
N1C C2C C2D 115.2(11) . . ?
C3C C2C C2D 122.1(12) . . ?
N1D C2D C3D 122.2(13) . . ?
N1D C2D C2C 116.5(11) . . ?
C3D C2D C2C 121.2(13) . . ?
C4 C3 C2 117.8(14) . . ?
C4' C3' C2' 119.5(13) . . ?
C4A C3A C2A 120.5(13) . . ?
C4B C3B C2B 119.2(13) . . ?
C2C C3C C4C 119.0(13) . . ?
C4D C3D C2D 117.7(15) . . ?
C3 C4 C5 122.8(15) . . ?
C3' C4' C5' 119.0(13) . . ?
C3A C4A C5A 120.4(14) . . ?
C5B C4B C3B 121.0(14) . . ?
C5C C4C C3C 118.7(14) . . ?
C3D C4D C5D 119.9(16) . . ?
C4 C5 C6 116.6(14) . . ?
C4' C5' C6' 120.4(14) . . ?
C4A C5A C6A 117.2(14) . . ?
C4B C5B C6B 116.1(14) . . ?
C4C C5C C6C 118.9(14) . . ?
C6D C5D C4D 120.6(15) . . ?
N1 C6 C5 122.7(13) . . ?
N1 C6 C7 114.4(12) . . ?
C5 C6 C7 122.9(13) . . ?
N1' C6' C5' 120.3(13) . . ?
N1' C6' C7' 116.4(12) . . ?
C5' C6' C7' 123.2(13) . . ?
N1A C6A C5A 123.6(13) . . ?
N1A C6A C7A 112.6(13) . . ?
C5A C6A C7A 123.7(14) . . ?
N1B C6B C5B 122.6(12) . . ?
N1B C6B C7B 118.8(12) . . ?
C5B C6B C7B 118.6(13) . . ?
N1C C6C C5C 121.8(13) . . ?
N1C C6C C7C 116.3(13) . . ?
C5C C6C C7C 121.8(13) . . ?
N1D C6D C5D 120.2(14) . . ?
N1D C6D C7D 116.3(13) . . ?
C5D C6D C7D 123.5(14) . . ?
C8 C7 C6 173.4(17) . . ?
C8' C7' C6' 178.2(15) . . ?
C8A C7A C6A 171.1(17) . . ?
C8B C7B C6B 177.4(17) . . ?
C8C C7C C6C 173.8(17) . . ?
C8D C7D C6D 177.8(18) . . ?
C7 C8 C9 177.7(16) . . ?
C7' C8' C9' 175.7(14) . . ?
C7A C8A C9A 176.5(17) . . ?
C7B C8B C9B 176.0(16) . . ?
C7C C8C C9C 175.7(18) . . ?
C7D C8D C9D 177.0(16) . . ?
C10 C9 C14 117.9(13) . . ?
C10 C9 C8 121.8(13) . . ?
C14 C9 C8 120.3(13) . . ?
C14' C9' C10' 117.3(13) . . ?
C14' C9' C8' 122.0(13) . . ?
C10' C9' C8' 120.7(12) . . ?
C14A C9A C10A 116.9(14) . . ?
C14A C9A C8A 121.9(14) . . ?
C10A C9A C8A 121.1(14) . . ?
C14B C9B C10B 116.3(13) . . ?
C14B C9B C8B 123.3(14) . . ?
C10B C9B C8B 120.4(13) . . ?
C10C C9C C14C 117.5(13) . . ?
C10C C9C C8C 121.7(14) . . ?
C14C C9C C8C 120.7(15) . . ?
C10D C9D C8D 123.8(14) . . ?
C10D C9D C14D 117.4(14) . . ?
C8D C9D C14D 118.8(13) . . ?
C9 C10 C11 118.0(14) . . ?
C11' C10' C9' 117.9(13) . . ?
C11A C10A C9A 119.3(14) . . ?
C9B C10B C11B 119.5(13) . . ?
C11C C10C C9C 119.5(14) . . ?
C9D C10D C11D 121.7(14) . . ?
N12 C11 C10 125.4(14) . . ?
N12' C11' C10' 125.1(14) . . ?
N12A C11A C10A 124.5(14) . . ?
N12B C11B C10B 122.5(14) . . ?
N12C C11C C10C 122.9(15) . . ?
N12D C11D C10D 123.1(13) . . ?
N12 C13 C14 121.9(14) . . ?
N12' C13' C14' 121.4(13) . . ?
N12A C13A C14A 124.4(16) . . ?
N12B C13B C14B 121.9(15) . . ?
N12C C13C C14C 123.5(14) . . ?
N12D C13D C14D 122.8(14) . . ?
C9 C14 C13 119.8(14) . . ?
C9' C14' C13' 120.7(13) . . ?
C9A C14A C13A 118.3(15) . . ?
C9B C14B C13B 121.5(15) . . ?
C13C C14C C9C 118.8(14) . . ?
C13D C14D C9D 117.9(13) . . ?
F36 Sb33 F36 180.000(3) 2_656 . ?
F36 Sb33 F34 88.8(13) 2_656 2_656 ?
F36 Sb33 F34 91.2(13) . 2_656 ?
F36 Sb33 F34 91.2(13) 2_656 . ?
F36 Sb33 F34 88.8(13) . . ?
F34 Sb33 F34 180.000(2) 2_656 . ?
F36 Sb33 F35 89.2(7) 2_656 2_656 ?
F36 Sb33 F35 90.8(7) . 2_656 ?
F34 Sb33 F35 88.1(7) 2_656 2_656 ?
F34 Sb33 F35 91.9(7) . 2_656 ?
F36 Sb33 F35 90.8(7) 2_656 . ?
F36 Sb33 F35 89.2(7) . . ?
F34 Sb33 F35 91.9(7) 2_656 . ?
F34 Sb33 F35 88.1(7) . . ?
F35 Sb33 F35 180.0(10) 2_656 . ?
F28 Sb26 F29 90.1(6) . . ?
F28 Sb26 F27 89.9(5) . . ?
F29 Sb26 F27 89.8(7) . . ?
F28 Sb26 F31 177.6(7) . . ?
F29 Sb26 F31 92.2(8) . . ?
F27 Sb26 F31 90.3(6) . . ?
F28 Sb26 F30 90.4(5) . . ?
F29 Sb26 F30 91.0(5) . . ?
F27 Sb26 F30 179.2(6) . . ?
F31 Sb26 F30 89.4(5) . . ?
F28 Sb26 F32 88.4(4) . . ?
F29 Sb26 F32 178.5(6) . . ?
F27 Sb26 F32 90.1(6) . . ?
F31 Sb26 F32 89.3(7) . . ?
F30 Sb26 F32 89.1(5) . . ?
N40 C41 C42 177(2) . . ?
N52 C53 C54 176(2) . . ?
N49 C50 C51 176(2) . . ?
N43 C44 C45 170(3) . . ?
N46 C47 C48 177(3) . . ?
N37 C38 C39 178(4) . . ?
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
Sb15 F17 1.825(11) . ?
Sb15 F16 1.838(11) . ?
Sb15 F18 1.884(11) . ?
Sb19 F22 1.843(10) . ?
Sb19 F23 1.851(11) . ?
Sb19 F25 1.856(10) . ?
Sb19 F20 1.856(10) . ?
Sb19 F24 1.878(9) . ?
Sb19 F21 1.889(10) . ?
Ag1 N12B 2.230(11) 2 y
Ag1 N12A 2.347(12) . y
Ag1 N1' 2.378(10) . y
Ag1 N1 2.388(11) . y
Ag2 N12C 2.255(11) 2 y
Ag2 N12D 2.267(12) . y
Ag2 N1A 2.407(11) . y
Ag2 N1B 2.425(11) . y
Ag3 N12 2.244(11) 2 y
Ag3 N12' 2.315(12) . y
Ag3 N1C 2.386(11) . y
Ag3 N1D 2.407(10) . y
N1 C2 1.317(16) . ?
N1 C6 1.382(17) . ?
N1' C2' 1.341(16) . ?
N1' C6' 1.369(17) . ?
N1A C6A 1.365(17) . ?
N1A C2A 1.388(16) . ?
N1B C6B 1.339(17) . ?
N1B C2B 1.341(15) . ?
N1C C2C 1.351(16) . ?
N1C C6C 1.368(17) . ?
N1D C2D 1.349(17) . ?
N1D C6D 1.370(18) . ?
N12 C11 1.335(18) . ?
N12 C13 1.349(18) . ?
N12 Ag3 2.244(11) 2 ?
N12' C11' 1.321(17) . ?
N12' C13' 1.354(17) . ?
N12A C13A 1.305(19) . ?
N12A C11A 1.348(18) . ?
N12B C13B 1.318(18) . ?
N12B C11B 1.338(17) . ?
N12B Ag1 2.230(11) 2 ?
N12C C13C 1.333(17) . ?
N12C C11C 1.341(17) . ?
N12C Ag2 2.255(11) 2 ?
N12D C13D 1.349(17) . ?
N12D C11D 1.363(17) . ?
C2 C3 1.425(19) . ?
C2 C2' 1.520(19) . ?
C2' C3' 1.402(18) . ?
C2A C3A 1.402(18) . ?
C2A C2B 1.471(19) . ?
C2B C3B 1.420(18) . ?
C2C C3C 1.385(18) . ?
C2C C2D 1.507(18) . ?
C2D C3D 1.405(19) . ?
C3 C4 1.34(2) . ?
C3' C4' 1.369(19) . ?
C3A C4A 1.383(19) . ?
C3B C4B 1.39(2) . ?
C3C C4C 1.41(2) . ?
C3D C4D 1.38(2) . ?
C4 C5 1.37(2) . ?
C4' C5' 1.37(2) . ?
C4A C5A 1.387(19) . ?
C4B C5B 1.395(19) . ?
C4C C5C 1.40(2) . ?
C4D C5D 1.38(2) . ?
C5 C6 1.390(19) . ?
C5' C6' 1.394(18) . ?
C5A C6A 1.414(19) . ?
C5B C6B 1.431(19) . ?
C5C C6C 1.40(2) . ?
C5D C6D 1.38(2) . ?
C6 C7 1.460(19) . ?
C6' C7' 1.412(19) . ?
C6A C7A 1.44(2) . ?
C6B C7B 1.442(18) . ?
C6C C7C 1.429(19) . ?
C6D C7D 1.45(2) . ?
C7 C8 1.186(18) . ?
C7' C8' 1.207(18) . ?
C7A C8A 1.210(19) . ?
C7B C8B 1.190(18) . ?
C7C C8C 1.205(19) . ?
C7D C8D 1.183(19) . ?
C8 C9 1.439(19) . ?
C8' C9' 1.465(19) . ?
C8A C9A 1.44(2) . ?
C8B C9B 1.451(19) . ?
C8C C9C 1.43(2) . ?
C8D C9D 1.45(2) . ?
C9 C10 1.386(19) . ?
C9 C14 1.41(2) . ?
C9' C14' 1.388(17) . ?
C9' C10' 1.407(19) . ?
C9A C14A 1.39(2) . ?
C9A C10A 1.40(2) . ?
C9B C14B 1.37(2) . ?
C9B C10B 1.39(2) . ?
C9C C10C 1.39(2) . ?
C9C C14C 1.40(2) . ?
C9D C10D 1.342(19) . ?
C9D C14D 1.45(2) . ?
C10 C11 1.395(19) . ?
C10' C11' 1.393(19) . ?
C10A C11A 1.37(2) . ?
C10B C11B 1.405(18) . ?
C10C C11C 1.388(19) . ?
C10D C11D 1.376(19) . ?
C13 C14 1.41(2) . ?
C13' C14' 1.402(19) . ?
C13A C14A 1.42(2) . ?
C13B C14B 1.397(19) . ?
C13C C14C 1.390(19) . ?
C13D C14D 1.41(2) . ?
Sb33 F36 1.782(16) 2_656 ?
Sb33 F36 1.782(16) . ?
Sb33 F34 1.814(14) 2_656 ?
Sb33 F34 1.814(14) . ?
Sb33 F35 1.865(11) 2_656 ?
Sb33 F35 1.865(11) . ?
Sb26 F28 1.843(10) . ?
Sb26 F29 1.844(12) . ?
Sb26 F27 1.849(11) . ?
Sb26 F31 1.858(12) . ?
Sb26 F30 1.866(10) . ?
Sb26 F32 1.873(10) . ?
N40 C41 1.12(2) . ?
C41 C42 1.45(3) . ?
N52 C53 1.16(2) . ?
C53 C54 1.44(3) . ?
N49 C50 1.11(2) . ?
C50 C51 1.52(3) . ?
N43 C44 1.13(4) . ?
C44 C45 1.64(4) . ?
N46 C47 1.18(3) . ?
C47 C48 1.52(3) . ?
N37 C38 1.16(3) . ?
C38 C39 1.41(4) . ?
