#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:07:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179614 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/78/4507801.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_4507801
loop_
_publ_author_name
'Hollis, Courtney A.'
'Batten, Stuart R.'
'Sumby, Christopher J.'
_publ_section_title
;
 Two-Dimensional and Three-Dimensional Coordination Polymers of
 Hexakis(4-cyanophenyl)[3]radialene: The Role of Stoichiometry and
 Kinetics
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2350
_journal_paper_doi               10.1021/cg400036x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C49 H27 Ag3 Cl3 N7 O14'
_chemical_formula_weight         1367.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.799(6)
_cell_length_b                   30.905(6)
_cell_length_c                   15.631(3)
_cell_measurement_reflns_used    11121
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.19
_cell_measurement_theta_min      1.46
_cell_volume                     13912(5)
_computing_data_collection       Blu-Ice
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_source         'Australian Synchrotron, station MX1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            150585
_diffrn_reflns_theta_full        24.19
_diffrn_reflns_theta_max         24.19
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SADABS
See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         11121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3245
_refine_ls_wR_factor_ref         0.3522
_reflns_number_gt                7088
_reflns_number_total             11121
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400036x_si_001.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               4507801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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 -0.14261(5) 0.2500 0.2500 0.1576(6) Uani 1 2 d S
C1 C -0.0840(2) -0.05673(15) 0.2726(4) 0.0732(17) Uani 1 1 d .
Ag2 Ag 0.00762(5) 0.2500 0.2500 0.1596(6) Uani 1 2 d S
C2 C -0.04034(19) -0.05631(16) 0.2273(4) 0.0635(14) Uani 1 1 d .
Ag3 Ag -0.33052(4) -0.19597(3) 0.57499(7) 0.1790(6) Uani 1 1 d .
C3 C -0.06323(17) -0.09695(18) 0.2467(4) 0.0670(15) Uani 1 1 d .
Ag4 Ag -0.30829(4) -0.28784(4) 0.42822(7) 0.2017(7) Uani 1 1 d .
C4 C -0.12004(18) -0.03437(15) 0.3098(4) 0.0697(16) Uani 1 1 d .
C5 C -0.00517(18) -0.03589(15) 0.1894(4) 0.0653(14) Uani 1 1 d .
C6 C -0.06335(16) -0.13987(17) 0.2507(4) 0.0653(15) Uani 1 1 d .
C11 C -0.12420(18) 0.01302(16) 0.2988(5) 0.0721(16) Uani 1 1 d .
C12 C -0.1328(2) 0.03991(19) 0.3651(5) 0.0843(19) Uani 1 1 d .
H12 H -0.1360 0.0284 0.4211 0.101 Uiso 1 1 calc R
C13 C -0.1371(2) 0.08357(19) 0.3527(5) 0.088(2) Uani 1 1 d .
H13 H -0.1424 0.1023 0.3998 0.105 Uiso 1 1 calc R
C14 C -0.1335(3) 0.09984(19) 0.2715(7) 0.097(2) Uani 1 1 d .
C15 C -0.1235(3) 0.0753(2) 0.2061(6) 0.109(3) Uani 1 1 d .
H15 H -0.1198 0.0879 0.1511 0.130 Uiso 1 1 calc R
C16 C -0.1181(3) 0.0311(2) 0.2161(6) 0.101(2) Uani 1 1 d .
H16 H -0.1105 0.0132 0.1686 0.121 Uiso 1 1 calc R
C17 C -0.1427(3) 0.1472(2) 0.2581(6) 0.107(3) Uani 1 1 d .
N18 N -0.1487(3) 0.1804(2) 0.2481(6) 0.134(3) Uani 1 1 d .
C21 C -0.1546(2) -0.05718(17) 0.3571(5) 0.0773(17) Uani 1 1 d .
C22 C -0.1419(2) -0.09237(18) 0.4106(4) 0.0796(18) Uani 1 1 d .
H22 H -0.1100 -0.0998 0.4171 0.096 Uiso 1 1 calc R
C23 C -0.1757(2) -0.11605(19) 0.4535(5) 0.0839(18) Uani 1 1 d .
H23 H -0.1672 -0.1387 0.4915 0.101 Uiso 1 1 calc R
C24 C -0.2215(3) -0.1062(2) 0.4403(6) 0.101(2) Uani 1 1 d .
C25 C -0.2349(3) -0.0709(2) 0.3888(6) 0.117(3) Uani 1 1 d .
H25 H -0.2668 -0.0640 0.3820 0.140 Uiso 1 1 calc R
C26 C -0.2017(2) -0.0466(2) 0.3489(6) 0.107(3) Uani 1 1 d .
H26 H -0.2106 -0.0224 0.3153 0.128 Uiso 1 1 calc R
C27 C -0.2566(3) -0.1318(2) 0.4814(8) 0.151(5) Uani 1 1 d .
N28 N -0.2818(3) -0.1539(3) 0.5100(7) 0.162(3) Uani 1 1 d .
C31 C -0.10638(18) -0.16381(15) 0.2735(4) 0.0619(14) Uani 1 1 d .
C32 C -0.1047(2) -0.19920(16) 0.3292(4) 0.0740(16) Uani 1 1 d .
H32 H -0.0757 -0.2089 0.3509 0.089 Uiso 1 1 calc R
C33 C -0.1447(2) -0.21971(16) 0.3524(4) 0.0757(17) Uani 1 1 d .
H33 H -0.1437 -0.2440 0.3897 0.091 Uiso 1 1 calc R
C34 C -0.1857(2) -0.20528(18) 0.3219(5) 0.0799(18) Uani 1 1 d .
C35 C -0.1889(2) -0.1708(2) 0.2660(4) 0.0780(17) Uani 1 1 d .
H35 H -0.2183 -0.1619 0.2448 0.094 Uiso 1 1 calc R
C36 C -0.14974(19) -0.14962(19) 0.2416(5) 0.0788(18) Uani 1 1 d .
H36 H -0.1514 -0.1257 0.2036 0.095 Uiso 1 1 calc R
C37 C -0.2280(2) -0.2280(2) 0.3483(6) 0.103(2) Uani 1 1 d .
N38 N -0.2620(3) -0.2453(2) 0.3673(5) 0.126(2) Uani 1 1 d .
C41 C -0.02181(19) -0.16563(16) 0.2234(4) 0.0671(15) Uani 1 1 d .
C42 C 0.02156(18) -0.15203(17) 0.2499(4) 0.0640(14) Uani 1 1 d .
H42 H 0.0246 -0.1268 0.2842 0.077 Uiso 1 1 calc R
C43 C 0.06103(19) -0.1755(2) 0.2259(4) 0.0754(17) Uani 1 1 d .
H43 H 0.0910 -0.1668 0.2446 0.090 Uiso 1 1 calc R
C44 C 0.0556(2) -0.21064(16) 0.1758(4) 0.0663(15) Uani 1 1 d .
C45 C 0.0126(2) -0.22363(18) 0.1484(4) 0.0732(16) Uani 1 1 d .
H45 H 0.0099 -0.2480 0.1117 0.088 Uiso 1 1 calc R
C46 C -0.0267(2) -0.20165(14) 0.1736(4) 0.0700(16) Uani 1 1 d .
H46 H -0.0566 -0.2114 0.1566 0.084 Uiso 1 1 calc R
C47 C 0.0956(3) -0.2356(2) 0.1491(5) 0.097(2) Uani 1 1 d .
N48 N 0.1264(2) -0.2559(2) 0.1289(5) 0.113(2) Uani 1 1 d .
C51 C 0.0284(2) -0.06178(17) 0.1371(5) 0.083(2) Uani 1 1 d .
C52 C 0.0749(3) -0.0548(2) 0.1410(6) 0.110(3) Uani 1 1 d .
H52 H 0.0867 -0.0320 0.1756 0.131 Uiso 1 1 calc R
C53 C 0.1047(3) -0.0803(3) 0.0957(8) 0.128(4) Uani 1 1 d .
H53 H 0.1371 -0.0749 0.0983 0.153 Uiso 1 1 calc R
C54 C 0.0886(3) -0.1129(3) 0.0475(6) 0.120(3) Uani 1 1 d .
C55 C 0.0430(3) -0.1209(2) 0.0384(4) 0.099(2) Uani 1 1 d .
H55 H 0.0328 -0.1437 0.0024 0.119 Uiso 1 1 calc R
C56 C 0.0096(3) -0.09435(19) 0.0840(4) 0.089(2) Uani 1 1 d .
H56 H -0.0229 -0.0986 0.0785 0.107 Uiso 1 1 calc R
C57 C 0.1181(4) -0.1442(3) 0.0039(7) 0.154(5) Uani 1 1 d .
N58 N 0.1409(4) -0.1700(3) -0.0297(6) 0.178(5) Uani 1 1 d .
C61 C 0.0009(2) 0.01162(17) 0.1990(4) 0.0739(16) Uani 1 1 d .
C62 C -0.0135(2) 0.03119(18) 0.2742(4) 0.0765(17) Uani 1 1 d .
H62 H -0.0260 0.0144 0.3195 0.092 Uiso 1 1 calc R
C63 C -0.0092(2) 0.0768(2) 0.2824(5) 0.0824(18) Uani 1 1 d .
H63 H -0.0175 0.0906 0.3346 0.099 Uiso 1 1 calc R
C64 C 0.0066(2) 0.10087(19) 0.2155(6) 0.090(2) Uani 1 1 d .
C65 C 0.0221(2) 0.0810(2) 0.1401(5) 0.094(2) Uani 1 1 d .
H65 H 0.0347 0.0980 0.0951 0.113 Uiso 1 1 calc R
C66 C 0.0190(2) 0.03668(17) 0.1311(5) 0.0834(19) Uani 1 1 d .
H66 H 0.0289 0.0231 0.0797 0.100 Uiso 1 1 calc R
C67 C 0.0105(3) 0.1457(2) 0.2214(6) 0.108(2) Uani 1 1 d .
N68 N 0.0128(3) 0.1831(2) 0.2332(6) 0.139(3) 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'
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'
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'
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
N18 Ag1 N18 170.7(5) . 3
N18 Ag1 Ag4 66.7(2) . 4_455
N18 Ag1 Ag4 109.1(2) 3 4_455
N18 Ag1 Ag4 109.1(2) . 2_455
N18 Ag1 Ag4 66.7(2) 3 2_455
Ag4 Ag1 Ag4 129.83(6) 4_455 2_455
C4 C1 C3 150.2(5) . .
C4 C1 C2 149.3(4) . .
C3 C1 C2 60.4(4) . .
N68 Ag2 N68 171.8(5) . 3
C5 C2 C1 152.2(5) . .
C5 C2 C3 148.0(5) . .
C1 C2 C3 59.6(3) . .
N48 Ag3 N28 172.0(3) 8_556 .
C6 C3 C1 148.1(5) . .
C6 C3 C2 151.2(5) . .
C1 C3 C2 60.0(4) . .
N58 Ag4 N38 171.2(4) 8_556 .
N58 Ag4 Ag1 100.7(4) 8_556 2_455
N38 Ag4 Ag1 70.8(2) . 2_455
C1 C4 C21 119.8(4) . .
C1 C4 C11 120.6(5) . .
C21 C4 C11 119.5(4) . .
C2 C5 C61 120.8(5) . .
C2 C5 C51 118.7(4) . .
C61 C5 C51 120.5(4) . .
C3 C6 C31 120.7(4) . .
C3 C6 C41 121.0(4) . .
C31 C6 C41 118.0(4) . .
C12 C11 C16 118.7(5) . .
C12 C11 C4 122.3(6) . .
C16 C11 C4 119.0(6) . .
C11 C12 C13 120.9(7) . .
C11 C12 H12 119.5 . .
C13 C12 H12 119.5 . .
C12 C13 C14 119.1(6) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 122.0(6) . .
C15 C14 C17 119.7(8) . .
C13 C14 C17 118.3(7) . .
C14 C15 C16 120.7(8) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C11 118.5(7) . .
C15 C16 H16 120.8 . .
C11 C16 H16 120.8 . .
N18 C17 C14 179.1(11) . .
C17 N18 Ag1 163.1(9) . .
C26 C21 C22 118.8(5) . .
C26 C21 C4 120.9(6) . .
C22 C21 C4 120.2(5) . .
C23 C22 C21 120.4(6) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C24 C23 C22 119.0(6) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C23 C24 C25 121.5(6) . .
C23 C24 C27 119.3(8) . .
C25 C24 C27 119.2(8) . .
C26 C25 C24 119.5(7) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C21 120.6(7) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
N28 C27 C24 174.5(10) . .
C27 N28 Ag3 176.1(11) . .
C32 C31 C36 119.5(5) . .
C32 C31 C6 120.6(5) . .
C36 C31 C6 119.8(5) . .
C33 C32 C31 119.9(6) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C34 C33 C32 119.5(5) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C35 122.4(5) . .
C33 C34 C37 118.0(6) . .
C35 C34 C37 119.6(6) . .
C36 C35 C34 119.7(6) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C35 C36 C31 119.0(6) . .
C35 C36 H36 120.5 . .
C31 C36 H36 120.5 . .
N38 C37 C34 178.0(10) . .
C37 N38 Ag4 160.8(8) . .
C46 C41 C42 120.7(5) . .
C46 C41 C6 120.9(5) . .
C42 C41 C6 118.4(5) . .
C41 C42 C43 119.8(6) . .
C41 C42 H42 120.1 . .
C43 C42 H42 120.1 . .
C44 C43 C42 118.6(6) . .
C44 C43 H43 120.7 . .
C42 C43 H43 120.7 . .
C43 C44 C45 121.5(5) . .
C43 C44 C47 120.3(6) . .
C45 C44 C47 118.2(6) . .
C44 C45 C46 120.5(5) . .
C44 C45 H45 119.7 . .
C46 C45 H45 119.7 . .
C41 C46 C45 118.7(6) . .
C41 C46 H46 120.6 . .
C45 C46 H46 120.6 . .
N48 C47 C44 178.5(8) . .
C47 N48 Ag3 164.2(8) . 8_655
C52 C51 C56 121.2(6) . .
C52 C51 C5 121.8(7) . .
C56 C51 C5 117.0(6) . .
C51 C52 C53 120.3(9) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C54 C53 C52 120.7(9) . .
C54 C53 H53 119.7 . .
C52 C53 H53 119.7 . .
C53 C54 C55 122.3(7) . .
C53 C54 C57 124.2(10) . .
C55 C54 C57 113.4(11) . .
C54 C55 C56 119.5(8) . .
C54 C55 H55 120.3 . .
C56 C55 H55 120.3 . .
C51 C56 C55 115.9(8) . .
C51 C56 H56 122.0 . .
C55 C56 H56 122.0 . .
N58 C57 C54 178.1(10) . .
C57 N58 Ag4 168.3(12) . 8_655
C62 C61 C66 120.5(5) . .
C62 C61 C5 118.9(5) . .
C66 C61 C5 120.6(6) . .
C61 C62 C63 119.0(6) . .
C61 C62 H62 120.5 . .
C63 C62 H62 120.5 . .
C64 C63 C62 120.0(7) . .
C64 C63 H63 120.0 . .
C62 C63 H63 120.0 . .
C63 C64 C67 121.2(8) . .
C63 C64 C65 120.9(6) . .
C67 C64 C65 117.8(7) . .
C66 C65 C64 120.0(6) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C65 C66 C61 119.4(6) . .
C65 C66 H66 120.3 . .
C61 C66 H66 120.3 . .
N68 C67 C64 174.6(10) . .
C67 N68 Ag2 172.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N18 2.159(7) .
Ag1 N18 2.159(7) 3
Ag1 Ag4 3.3359(17) 4_455
Ag1 Ag4 3.3359(17) 2_455
C1 C4 1.375(8) .
C1 C3 1.438(8) .
C1 C2 1.443(8) .
Ag2 N68 2.091(7) .
Ag2 N68 2.091(7) 3
C2 C5 1.333(7) .
C2 C3 1.450(7) .
Ag3 N48 2.113(6) 8_556
Ag3 N28 2.167(8) .
C3 C6 1.328(8) .
Ag4 N58 2.067(7) 8_556
Ag4 N38 2.101(7) .
Ag4 Ag1 3.3358(17) 2_455
C4 C21 1.426(7) .
C4 C11 1.479(7) .
C5 C61 1.486(7) .
C5 C51 1.498(7) .
C6 C31 1.487(7) .
C6 C41 1.499(7) .
C11 C12 1.352(9) .
C11 C16 1.420(10) .
C12 C13 1.369(9) .
C12 H12 0.9500 .
C13 C14 1.370(11) .
C13 H13 0.9500 .
C14 C15 1.305(12) .
C14 C17 1.503(8) .
C15 C16 1.384(9) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 N18 1.051(9) .
C21 C26 1.401(9) .
C21 C22 1.419(9) .
C22 C23 1.392(8) .
C22 H22 0.9500 .
C23 C24 1.367(10) .
C23 H23 0.9500 .
C24 C25 1.411(11) .
C24 C27 1.435(9) .
C25 C26 1.366(9) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 N28 1.093(9) .
C31 C32 1.399(8) .
C31 C36 1.414(8) .
C32 C33 1.365(8) .
C32 H32 0.9500 .
C33 C34 1.350(9) .
C33 H33 0.9500 .
C34 C35 1.382(9) .
C34 C37 1.464(8) .
C35 C36 1.358(8) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 N38 1.155(9) .
C41 C46 1.366(8) .
C41 C42 1.381(8) .
C42 C43 1.399(8) .
C42 H42 0.9500 .
C43 C44 1.349(9) .
C43 H43 0.9500 .
C44 C45 1.369(9) .
C44 C47 1.447(8) .
C45 C46 1.377(8) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 N48 1.132(8) .
N48 Ag3 2.113(6) 8_655
C51 C52 1.358(10) .
C51 C56 1.412(10) .
C52 C53 1.363(11) .
C52 H52 0.9500 .
C53 C54 1.340(14) .
C53 H53 0.9500 .
C54 C55 1.344(13) .
C54 C57 1.457(11) .
C55 C56 1.452(9) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 N58 1.158(10) .
N58 Ag4 2.067(7) 8_655
C61 C62 1.385(9) .
C61 C66 1.413(9) .
C62 C63 1.422(8) .
C62 H62 0.9500 .
C63 C64 1.362(10) .
C63 H63 0.9500 .
C64 C67 1.392(9) .
C64 C65 1.402(10) .
C65 C66 1.380(8) .
C65 H65 0.9500 .
C66 H66 0.9500 .
C67 N68 1.172(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 C1 C2 C5 -2(2) . .
C3 C1 C2 C5 175.4(14) . .
C4 C1 C2 C3 -177.0(14) . .
C4 C1 C3 C6 -13(2) . .
C2 C1 C3 C6 170.5(12) . .
C4 C1 C3 C2 176.9(14) . .
C5 C2 C3 C6 15(2) . .
C1 C2 C3 C6 -169.5(13) . .
C5 C2 C3 C1 -176.0(12) . .
C3 C1 C4 C21 12.3(17) . .
C2 C1 C4 C21 -172.9(11) . .
C3 C1 C4 C11 -165.6(11) . .
C2 C1 C4 C11 9.2(16) . .
C1 C2 C5 C61 11.9(17) . .
C3 C2 C5 C61 -175.6(9) . .
C1 C2 C5 C51 -168.4(11) . .
C3 C2 C5 C51 4.1(14) . .
C1 C3 C6 C31 23.1(14) . .
C2 C3 C6 C31 -174.2(10) . .
C1 C3 C6 C41 -163.5(9) . .
C2 C3 C6 C41 -0.8(15) . .
C1 C4 C11 C12 -133.3(7) . .
C21 C4 C11 C12 48.7(9) . .
C1 C4 C11 C16 45.5(9) . .
C21 C4 C11 C16 -132.5(7) . .
C16 C11 C12 C13 2.0(10) . .
C4 C11 C12 C13 -179.2(6) . .
C11 C12 C13 C14 1.5(11) . .
C12 C13 C14 C15 -4.2(12) . .
C12 C13 C14 C17 174.4(7) . .
C13 C14 C15 C16 3.1(13) . .
C17 C14 C15 C16 -175.4(8) . .
C14 C15 C16 C11 0.5(13) . .
C12 C11 C16 C15 -3.0(11) . .
C4 C11 C16 C15 178.1(7) . .
C15 C14 C17 N18 -46(94) . .
C13 C14 C17 N18 136(100) . .
C14 C17 N18 Ag1 -69(94) . .
N18 Ag1 N18 C17 -146(3) 3 .
Ag4 Ag1 N18 C17 149(3) 4_455 .
Ag4 Ag1 N18 C17 -85(3) 2_455 .
C1 C4 C21 C26 -138.0(7) . .
C11 C4 C21 C26 40.0(10) . .
C1 C4 C21 C22 39.1(10) . .
C11 C4 C21 C22 -142.9(6) . .
C26 C21 C22 C23 0.4(10) . .
C4 C21 C22 C23 -176.8(6) . .
C21 C22 C23 C24 3.1(10) . .
C22 C23 C24 C25 -4.4(11) . .
C22 C23 C24 C27 177.2(8) . .
C23 C24 C25 C26 2.2(13) . .
C27 C24 C25 C26 -179.5(9) . .
C24 C25 C26 C21 1.4(13) . .
C22 C21 C26 C25 -2.7(12) . .
C4 C21 C26 C25 174.5(8) . .
C23 C24 C27 N28 -54(16) . .
C25 C24 C27 N28 128(16) . .
C24 C27 N28 Ag3 125(14) . .
N48 Ag3 N28 C27 -130(14) 8_556 .
C3 C6 C31 C32 -138.0(6) . .
C41 C6 C31 C32 48.4(8) . .
C3 C6 C31 C36 39.2(9) . .
C41 C6 C31 C36 -134.4(6) . .
C36 C31 C32 C33 0.0(9) . .
C6 C31 C32 C33 177.2(5) . .
C31 C32 C33 C34 -0.7(9) . .
C32 C33 C34 C35 1.5(10) . .
C32 C33 C34 C37 -179.8(6) . .
C33 C34 C35 C36 -1.4(10) . .
C37 C34 C35 C36 179.9(6) . .
C34 C35 C36 C31 0.6(10) . .
C32 C31 C36 C35 0.1(9) . .
C6 C31 C36 C35 -177.2(6) . .
C33 C34 C37 N38 -165(25) . .
C35 C34 C37 N38 14(26) . .
C34 C37 N38 Ag4 171(100) . .
N58 Ag4 N38 C37 -145(3) 8_556 .
Ag1 Ag4 N38 C37 -161(2) 2_455 .
C3 C6 C41 C46 -135.3(6) . .
C31 C6 C41 C46 38.3(8) . .
C3 C6 C41 C42 44.6(8) . .
C31 C6 C41 C42 -141.8(5) . .
C46 C41 C42 C43 -0.4(8) . .
C6 C41 C42 C43 179.6(5) . .
C41 C42 C43 C44 1.2(8) . .
C42 C43 C44 C45 0.0(9) . .
C42 C43 C44 C47 179.6(6) . .
C43 C44 C45 C46 -2.0(9) . .
C47 C44 C45 C46 178.4(6) . .
C42 C41 C46 C45 -1.6(8) . .
C6 C41 C46 C45 178.4(5) . .
C44 C45 C46 C41 2.8(9) . .
C43 C44 C47 N48 128(40) . .
C45 C44 C47 N48 -52(40) . .
C44 C47 N48 Ag3 50(41) . 8_655
C2 C5 C51 C52 -137.7(7) . .
C61 C5 C51 C52 42.0(9) . .
C2 C5 C51 C56 41.5(9) . .
C61 C5 C51 C56 -138.8(6) . .
C56 C51 C52 C53 -2.3(11) . .
C5 C51 C52 C53 176.9(7) . .
C51 C52 C53 C54 -0.9(14) . .
C52 C53 C54 C55 3.0(14) . .
C52 C53 C54 C57 -173.7(8) . .
C53 C54 C55 C56 -1.9(12) . .
C57 C54 C55 C56 175.1(6) . .
C52 C51 C56 C55 3.2(9) . .
C5 C51 C56 C55 -176.0(5) . .
C54 C55 C56 C51 -1.1(9) . .
C53 C54 C57 N58 126(50) . .
C55 C54 C57 N58 -51(51) . .
C54 C57 N58 Ag4 -106(51) . 8_655
C2 C5 C61 C62 31.1(9) . .
C51 C5 C61 C62 -148.6(6) . .
C2 C5 C61 C66 -146.1(6) . .
C51 C5 C61 C66 34.2(9) . .
C66 C61 C62 C63 -0.7(10) . .
C5 C61 C62 C63 -177.9(6) . .
C61 C62 C63 C64 3.1(10) . .
C62 C63 C64 C67 179.0(7) . .
C62 C63 C64 C65 -4.5(11) . .
C63 C64 C65 C66 3.5(11) . .
C67 C64 C65 C66 -179.9(7) . .
C64 C65 C66 C61 -1.0(11) . .
C62 C61 C66 C65 -0.3(10) . .
C5 C61 C66 C65 176.8(6) . .
C63 C64 C67 N68 6(11) . .
C65 C64 C67 N68 -170(10) . .
C64 C67 N68 Ag2 -90(13) . .
N68 Ag2 N68 C67 -166(6) 3 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.008 -0.002 0.498 7132 1537 ' '
