#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:25:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179630 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/94/4509487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509487
loop_
_publ_author_name
'Sun, Yan-Qiong'
'Yang, Chen'
'Xu, Zhengtao'
'Zeller, Matthias'
'Hunter, Allen D.'
_publ_section_title
;
 Networks of Hexagonal Hierarchy from a Self-Similar Tritopic Molecule
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1663
_journal_paper_doi               10.1021/cg9001863
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety
'C198 H120 Ag5 N8 S12, C99 H60 Ag3 N4 S6, 6(C4 H8 O), 8(F6 Sb)'
_chemical_formula_sum            'C321 H228 Ag8 F48 N12 O6 S18 Sb8'
_chemical_formula_weight         7675.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   27.3050(14)
_cell_length_b                   27.3050(14)
_cell_length_c                   77.304(8)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.28
_cell_volume                     49913(6)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -102
_diffrn_reflns_number            128747
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.290
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             22740
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         2.139
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13790
_refine_ls_number_restraints     349
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.1048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1773P)²+328.1873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3445
_reflns_number_gt                7096
_reflns_number_total             13790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg9001863sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4509487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Sb1 Sb 0.12892(3) 0.23699(3) 0.134050(13) 0.1014(4) Uani 1 1 d DU . .
Ag1 Ag 1.3333 0.6667 0.03555(2) 0.1067(5) Uani 1 3 d S . .
Ag3 Ag 1.09061(3) 0.3333 0.0833 0.0999(5) Uani 1 2 d S . .
C1 C 1.1896(6) 0.5912(5) 0.03191(15) 0.092(3) Uani 1 1 d . . .
C2 C 1.1303(4) 0.5614(4) 0.02916(12) 0.076(2) Uani 1 1 d . . .
C3 C 1.1054(4) 0.5057(4) 0.02422(12) 0.077(2) Uani 1 1 d . . .
H3 H 1.1279 0.4885 0.0226 0.093 Uiso 1 1 calc R . .
C4 C 1.0469(4) 0.4744(4) 0.02154(12) 0.078(2) Uani 1 1 d . . .
C5 C 1.0142(4) 0.5019(3) 0.02346(11) 0.072(2) Uani 1 1 d . . .
C6 C 1.0414(4) 0.5581(4) 0.02838(11) 0.072(2) Uani 1 1 d . . .
C8 C 0.9537(5) 0.4697(4) 0.02067(11) 0.079(3) Uani 1 1 d . . .
C7 C 1.0998(4) 0.5884(4) 0.03094(11) 0.076(2) Uani 1 1 d . . .
H7 H 1.1182 0.6273 0.0339 0.092 Uiso 1 1 calc R . .
C9 C 0.9035(5) 0.4459(4) 0.01948(12) 0.076(2) Uani 1 1 d . . .
C10 C 0.8442(4) 0.4170(4) 0.01735(11) 0.074(2) Uani 1 1 d . . .
C11 C 0.8148(4) 0.3683(4) 0.00799(11) 0.078(2) Uani 1 1 d . . .
H11 H 0.8351 0.3533 0.0022 0.093 Uiso 1 1 calc R . .
C12 C 0.7575(4) 0.3406(4) 0.00677(11) 0.079(2) Uani 1 1 d . . .
H12 H 0.7382 0.3065 0.0004 0.095 Uiso 1 1 calc R . .
C13 C 0.7270(4) 0.3623(4) 0.01491(13) 0.081(2) Uani 1 1 d . . .
C14 C 0.7553(5) 0.4100(4) 0.02503(12) 0.083(3) Uani 1 1 d . . .
H14 H 0.7351 0.4239 0.0314 0.099 Uiso 1 1 calc R . .
C15 C 0.8147(5) 0.4378(4) 0.02576(12) 0.083(3) Uani 1 1 d . . .
H15 H 0.8345 0.4718 0.0323 0.100 Uiso 1 1 calc R . .
C16 C 1.0107(4) 0.5882(4) 0.03017(11) 0.071(2) Uani 1 1 d . . .
C17 C 0.9856(4) 0.6132(4) 0.03145(13) 0.081(3) Uani 1 1 d . . .
C18 C 0.9596(4) 0.6462(4) 0.03344(13) 0.083(3) Uani 1 1 d . . .
C19 C 0.9055(6) 0.6271(6) 0.0268(3) 0.149(7) Uani 1 1 d . . .
H19 H 0.8860 0.5903 0.0219 0.179 Uiso 1 1 calc R . .
C20 C 0.8799(6) 0.6571(6) 0.0268(2) 0.136(5) Uani 1 1 d . . .
H20 H 0.8463 0.6455 0.0203 0.164 Uiso 1 1 calc R . .
C21 C 0.9038(6) 0.7072(6) 0.03692(18) 0.112(4) Uani 1 1 d . . .
C22 C 0.9586(6) 0.7291(5) 0.04414(13) 0.100(3) Uani 1 1 d . . .
H22 H 0.9761 0.7639 0.0503 0.120 Uiso 1 1 calc RD . .
C23 C 0.9868(6) 0.6968(6) 0.04184(13) 0.098(3) Uani 1 1 d . . .
H23 H 1.0241 0.7108 0.0461 0.118 Uiso 1 1 calc R . .
C24 C 0.9090(5) 0.7898(4) 0.05325(17) 0.119(4) Uani 1 1 d D . .
H24A H 0.8901 0.8082 0.0588 0.178 Uiso 1 1 calc RD . .
H24B H 0.9442 0.8186 0.0478 0.178 Uiso 1 1 calc RD . .
H24C H 0.9177 0.7692 0.0620 0.178 Uiso 1 1 calc RD . .
C25 C 1.0230(4) 0.4162(4) 0.01702(12) 0.078(2) Uani 1 1 d . . .
C26 C 1.0067(4) 0.3682(4) 0.01357(11) 0.074(2) Uani 1 1 d . . .
C27 C 0.9944(4) 0.3120(4) 0.00928(11) 0.074(2) Uani 1 1 d . . .
C32 C 1.0360(4) 0.2987(5) 0.01096(15) 0.093(3) Uani 1 1 d . . .
H32 H 1.0716 0.3255 0.0157 0.111 Uiso 1 1 calc R . .
C31 C 1.0264(5) 0.2469(5) 0.00584(16) 0.099(3) Uani 1 1 d . . .
H31 H 1.0560 0.2384 0.0068 0.118 Uiso 1 1 calc R . .
C30 C 0.9762(5) 0.2075(4) -0.00058(15) 0.090(3) Uani 1 1 d . . .
C29 C 0.9340(4) 0.2199(4) -0.00228(14) 0.090(3) Uani 1 1 d . . .
H29 H 0.8985 0.1925 -0.0069 0.108 Uiso 1 1 calc R . .
C28 C 0.9426(4) 0.2718(4) 0.00262(12) 0.079(2) Uani 1 1 d . . .
H28 H 0.9130 0.2803 0.0014 0.094 Uiso 1 1 calc R . .
Ag2 Ag 0.89871(7) 0.07038(9) 0.01629(4) 0.1219(8) Uani 0.50 1 d P . 1
C33 C 0.9321(15) 0.1398(16) -0.0270(3) 0.237(18) Uani 0.50 1 d PDU . 1
H33A H 0.9259 0.1072 -0.0340 0.355 Uiso 0.50 1 calc PR . 1
H33B H 0.9559 0.1747 -0.0334 0.355 Uiso 0.50 1 calc PR . 1
H33C H 0.8957 0.1370 -0.0243 0.355 Uiso 0.50 1 calc PR . 1
C33B C 0.9711(17) 0.1124(17) 0.0118(3) 0.237(18) Uani 0.50 1 d PD . 2
H33D H 0.9765 0.1387 0.0212 0.355 Uiso 0.50 1 calc PR . 2
H33E H 1.0035 0.1062 0.0114 0.355 Uiso 0.50 1 calc PR . 2
H33F H 0.9364 0.0763 0.0138 0.355 Uiso 0.50 1 calc PR . 2
C34 C 1.1234(4) 0.7901(4) 0.0833 0.075(3) Uani 1 2 d S . .
C35 C 1.0693(3) 0.7360(3) 0.0833 0.063(3) Uani 1 2 d S . .
C36 C 1.0701(3) 0.6871(3) 0.07929(10) 0.0589(18) Uani 1 1 d . . .
H36 H 1.1045 0.6883 0.0764 0.071 Uiso 1 1 calc R . .
C37 C 1.0191(3) 0.6358(3) 0.07958(9) 0.0501(15) Uani 1 1 d . . .
C38 C 0.9681(3) 0.6348(3) 0.0833 0.046(2) Uani 1 2 d S . .
C39 C 0.9168(3) 0.5835(3) 0.0833 0.048(2) Uani 1 2 d S . .
C40 C 0.8728(3) 0.5395(3) 0.0833 0.0427(19) Uani 1 2 d S . .
C41 C 0.8207(3) 0.4874(3) 0.0833 0.047(2) Uani 1 2 d S . .
C42 C 0.8130(3) 0.4428(3) 0.07276(10) 0.0511(16) Uani 1 1 d . . .
H42 H 0.8429 0.4471 0.0654 0.061 Uiso 1 1 calc R . .
C43 C 0.7618(3) 0.3919(3) 0.07283(10) 0.0542(17) Uani 1 1 d . . .
H43 H 0.7569 0.3618 0.0655 0.06(2) Uiso 1 1 calc R . .
C44 C 0.7184(3) 0.3850(3) 0.0833 0.051(2) Uani 1 2 d S . .
C45 C 1.0198(3) 0.5843(3) 0.07577(10) 0.0531(16) Uani 1 1 d . . .
C46 C 1.0227(3) 0.5430(3) 0.07311(10) 0.0559(17) Uani 1 1 d . . .
C47 C 1.0268(3) 0.4939(3) 0.06929(9) 0.0502(15) Uani 1 1 d . . .
C48 C 1.0790(3) 0.4966(3) 0.06896(10) 0.0584(17) Uani 1 1 d . . .
H48 H 1.1124 0.5312 0.0716 0.070 Uiso 1 1 calc R . .
C49 C 1.0825(3) 0.4498(3) 0.06492(10) 0.0568(17) Uani 1 1 d . . .
H49 H 1.1186 0.4528 0.0643 0.068 Uiso 1 1 calc R . .
C50 C 1.0358(3) 0.3992(3) 0.06170(9) 0.0551(16) Uani 1 1 d . . .
C51 C 0.9830(3) 0.3950(3) 0.06207(11) 0.0630(19) Uani 1 1 d . . .
H51 H 0.9499 0.3599 0.0597 0.076 Uiso 1 1 calc R . .
C52 C 0.9787(3) 0.4420(3) 0.06593(11) 0.0616(19) Uani 1 1 d . . .
H52 H 0.9425 0.4390 0.0663 0.074 Uiso 1 1 calc R . .
C53 C 0.9749(4) 0.2821(3) 0.05598(14) 0.079(2) Uani 1 1 d D . .
H53A H 0.9571 0.2792 0.0672 0.118 Uiso 1 1 calc R . .
H53B H 0.9764 0.2475 0.0538 0.118 Uiso 1 1 calc R . .
H53C H 0.9529 0.2871 0.0469 0.118 Uiso 1 1 calc R . .
O2 O 0.8498(6) 0.2828(6) 0.0645(2) 0.124(5) Uani 0.585(12) 1 d PDU A 1
C54 C 0.8101(10) 0.2339(10) 0.0600(4) 0.109(6) Uani 0.585(12) 1 d PDU A 1
H54A H 0.7858 0.2150 0.0702 0.131 Uiso 0.585(12) 1 calc PR A 1
H54B H 0.8266 0.2107 0.0561 0.131 Uiso 0.585(12) 1 calc PR A 1
C55 C 0.7769(8) 0.2369(9) 0.0467(3) 0.128(6) Uani 0.585(12) 1 d PDU A 1
H55A H 0.7939 0.2397 0.0351 0.154 Uiso 0.585(12) 1 calc PR A 1
H55B H 0.7378 0.2043 0.0468 0.154 Uiso 0.585(12) 1 calc PR A 1
C56 C 0.7786(10) 0.2854(10) 0.0512(4) 0.123(6) Uani 0.585(12) 1 d PDU A 1
H56A H 0.7483 0.2770 0.0597 0.148 Uiso 0.585(12) 1 calc PR A 1
H56B H 0.7718 0.3026 0.0409 0.148 Uiso 0.585(12) 1 calc PR A 1
C57 C 0.8385(8) 0.3292(9) 0.0595(4) 0.106(5) Uani 0.585(12) 1 d PDU A 1
H57A H 0.8658 0.3558 0.0509 0.127 Uiso 0.585(12) 1 calc PR A 1
H57B H 0.8354 0.3500 0.0695 0.127 Uiso 0.585(12) 1 calc PR A 1
O3 O 0.8572(10) 0.2586(11) 0.0421(4) 0.147(7) Uani 0.415(12) 1 d PDU A 2
C58 C 0.8434(13) 0.2914(13) 0.0348(4) 0.119(7) Uani 0.415(12) 1 d PDU A 2
H58A H 0.8144 0.2699 0.0259 0.143 Uiso 0.415(12) 1 calc PR A 2
H58B H 0.8770 0.3218 0.0288 0.143 Uiso 0.415(12) 1 calc PR A 2
C59 C 0.8227(10) 0.3155(10) 0.0460(4) 0.094(6) Uani 0.415(12) 1 d PDU A 2
H59A H 0.8443 0.3573 0.0452 0.113 Uiso 0.415(12) 1 calc PR A 2
H59B H 0.7823 0.3021 0.0438 0.113 Uiso 0.415(12) 1 calc PR A 2
C60 C 0.8302(18) 0.2975(15) 0.0616(4) 0.130(7) Uani 0.415(12) 1 d PDU A 2
H60A H 0.8011 0.2944 0.0698 0.156 Uiso 0.415(12) 1 calc PR A 2
H60B H 0.8679 0.3248 0.0663 0.156 Uiso 0.415(12) 1 calc PR A 2
C61 C 0.8253(19) 0.2368(16) 0.0590(5) 0.132(9) Uani 0.415(12) 1 d PDU A 2
H61A H 0.8459 0.2277 0.0679 0.158 Uiso 0.415(12) 1 calc PR A 2
H61B H 0.7860 0.2052 0.0576 0.158 Uiso 0.415(12) 1 calc PR A 2
F1 F 0.1690(3) 0.2294(3) 0.15165(9) 0.172(3) Uani 1 1 d DU B .
F2 F 0.0886(3) 0.2437(3) 0.11618(10) 0.175(4) Uani 1 1 d DU B .
F3 F 0.1372(6) 0.2992(6) 0.14439(17) 0.170(7) Uani 0.562(14) 1 d PDU B 1
F4 F 0.1948(4) 0.2766(6) 0.12244(12) 0.158(7) Uani 0.562(14) 1 d PDU B 1
F5 F 0.1181(7) 0.1708(5) 0.1257(2) 0.278(11) Uani 0.562(14) 1 d PDU B 1
F6 F 0.0675(5) 0.2034(10) 0.1475(2) 0.321(12) Uani 0.562(14) 1 d PDU B 1
F5B F 0.0749(5) 0.1634(4) 0.13654(17) 0.162(8) Uani 0.438(14) 1 d PDU B 2
F6B F 0.0899(9) 0.2545(10) 0.14930(15) 0.265(11) Uani 0.438(14) 1 d PDU B 2
F4B F 0.1632(7) 0.2129(9) 0.11864(12) 0.192(9) Uani 0.438(14) 1 d PDU B 2
F3B F 0.1858(8) 0.3083(5) 0.1300(3) 0.287(13) Uani 0.438(14) 1 d PDU B 2
N1 N 1.2370(5) 0.6153(4) 0.03392(15) 0.109(3) Uani 1 1 d . . .
N2 N 0.6667 0.3333 0.01382(16) 0.079(4) Uani 1 3 d S . .
N3 N 1.1637(3) 0.8303(3) 0.0833 0.090(3) Uani 1 2 d S . .
N4 N 0.6667 0.3333 0.0833 0.062(4) Uani 1 6 d S . .
S1 S 0.8666(2) 0.7447(2) 0.03817(8) 0.1570(18) Uani 1 1 d D . .
S2 S 0.9658(2) 0.14052(15) -0.00770(6) 0.1401(15) Uani 1 1 d D . .
S3 S 1.04512(9) 0.34137(9) 0.05612(3) 0.0671(5) Uani 1 1 d D . .
Sb2 Sb 1.0000 0.0000 0.03841(8) 0.260(2) Uani 1 3 d SDU . .
F7 F 0.9808(15) -0.0667(6) 0.0480(4) 0.55(3) Uani 1 1 d DU . .
F8 F 1.0277(13) 0.0582(9) 0.0237(5) 0.55(3) Uani 1 1 d DU . .
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'
S S 0.1246 0.1234 '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'
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
F3 Sb1 F6 82.4(10) . .
F3 Sb1 F5 174.3(8) . .
F6 Sb1 F5 93.0(5) . .
F3 Sb1 F6B 42.9(8) . .
F6 Sb1 F6B 39.6(10) . .
F5 Sb1 F6B 132.7(9) . .
F3 Sb1 F4 92.2(5) . .
F6 Sb1 F4 173.5(8) . .
F5 Sb1 F4 92.1(5) . .
F6B Sb1 F4 135.1(8) . .
F3 Sb1 F3B 54.7(10) . .
F6 Sb1 F3B 137.1(10) . .
F5 Sb1 F3B 129.7(9) . .
F6B Sb1 F3B 97.5(13) . .
F4 Sb1 F3B 37.7(9) . .
F3 Sb1 F5B 130.8(6) . .
F6 Sb1 F5B 48.3(8) . .
F5 Sb1 F5B 44.9(6) . .
F6B Sb1 F5B 87.9(6) . .
F4 Sb1 F5B 136.9(6) . .
F3B Sb1 F5B 174.6(9) . .
F3 Sb1 F1 88.6(4) . .
F6 Sb1 F1 88.4(4) . .
F5 Sb1 F1 87.8(3) . .
F6B Sb1 F1 90.6(3) . .
F4 Sb1 F1 87.9(3) . .
F3B Sb1 F1 90.6(3) . .
F5B Sb1 F1 89.8(3) . .
F3 Sb1 F4B 142.1(7) . .
F6 Sb1 F4B 135.4(8) . .
F5 Sb1 F4B 42.3(6) . .
F6B Sb1 F4B 175.0(9) . .
F4 Sb1 F4B 49.9(6) . .
F3B Sb1 F4B 87.5(6) . .
F5B Sb1 F4B 87.1(5) . .
F1 Sb1 F4B 90.1(3) . .
F3 Sb1 F2 92.2(3) . .
F6 Sb1 F2 91.9(3) . .
F5 Sb1 F2 91.4(4) . .
F6B Sb1 F2 90.1(3) . .
F4 Sb1 F2 91.9(4) . .
F3B Sb1 F2 89.8(3) . .
F5B Sb1 F2 89.7(3) . .
F1 Sb1 F2 179.1(3) . .
F4B Sb1 F2 89.2(3) . .
N1 Ag1 N1 119.70(6) 2_755 .
N1 Ag1 N1 119.70(6) 2_755 3_775
N1 Ag1 N1 119.69(6) . 3_775
N3 Ag3 S3 122.62(5) 2_755 17_554
N3 Ag3 S3 122.61(5) 2_755 .
S3 Ag3 S3 114.77(9) 17_554 .
N1 C1 C2 179.2(14) . .
C7 C2 C3 121.8(9) . .
C7 C2 C1 120.3(9) . .
C3 C2 C1 117.9(10) . .
C2 C3 C4 119.9(9) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C25 117.5(9) . .
C3 C4 C5 119.0(9) . .
C25 C4 C5 123.5(9) . .
C6 C5 C4 118.8(9) . .
C6 C5 C8 122.0(8) . .
C4 C5 C8 119.2(8) . .
C5 C6 C7 121.0(9) . .
C5 C6 C16 121.2(9) . .
C7 C6 C16 117.8(8) . .
C9 C8 C5 174.4(11) . .
C2 C7 C6 119.4(9) . .
C2 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C8 C9 C10 177.6(11) . .
C15 C10 C11 118.5(9) . .
C15 C10 C9 117.7(9) . .
C11 C10 C9 123.8(9) . .
C12 C11 C10 121.9(9) . .
C12 C11 H11 119.0 . .
C10 C11 H11 119.0 . .
C11 C12 C13 120.0(9) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 119.2(9) . .
C14 C13 N2 120.3(9) . .
C12 C13 N2 120.4(9) . .
C13 C14 C15 119.0(9) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C10 C15 C14 121.2(9) . .
C10 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C17 C16 C6 179.3(10) . .
C16 C17 C18 175.8(12) . .
C23 C18 C19 119.4(11) . .
C23 C18 C17 120.6(11) . .
C19 C18 C17 120.0(11) . .
C20 C19 C18 124.0(15) . .
C20 C19 H19 118.0 . .
C18 C19 H19 118.0 . .
C19 C20 C21 118.0(15) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
C22 C21 C20 120.3(12) . .
C22 C21 S1 121.5(11) . .
C20 C21 S1 117.8(11) . .
C21 C22 C23 117.7(11) . .
C21 C22 H22 121.1 . .
C23 C22 H22 121.1 . .
C18 C23 C22 119.5(11) . .
C18 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
S1 C24 H24A 109.5 . .
S1 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
S1 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 C4 175.5(12) . .
C25 C26 C27 172.6(11) . .
C32 C27 C28 118.9(9) . .
C32 C27 C26 118.9(9) . .
C28 C27 C26 122.1(9) . .
C27 C32 C31 119.7(10) . .
C27 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C30 C31 C32 121.9(10) . .
C30 C31 H31 119.0 . .
C32 C31 H31 119.0 . .
C31 C30 C29 119.1(10) . .
C31 C30 S2 120.6(9) . .
C29 C30 S2 120.3(9) . .
C30 C29 C28 120.3(9) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C28 C27 120.0(9) . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
S2 Ag2 S2 119.17(12) 21_545 .
S2 Ag2 S1 124.76(15) 21_545 3_665
S2 Ag2 S1 105.73(15) . 3_665
S2 Ag2 Sb2 85.91(9) 21_545 .
S2 Ag2 Sb2 103.25(13) . .
S1 Ag2 Sb2 114.51(17) 3_665 .
S2 C33 H33A 109.5 . .
S2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
S2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
S2 C33B H33D 109.5 . .
S2 C33B H33E 109.5 . .
H33D C33B H33E 109.5 . .
S2 C33B H33F 109.5 . .
H33D C33B H33F 109.5 . .
H33E C33B H33F 109.5 . .
N3 C34 C35 180.0(17) . .
C36 C35 C36 123.2(9) 16_544 .
C36 C35 C34 118.4(4) 16_544 .
C36 C35 C34 118.4(4) . .
C35 C36 C37 118.5(7) . .
C35 C36 H36 120.7 . .
C37 C36 H36 120.7 . .
C36 C37 C38 120.1(6) . .
C36 C37 C45 118.9(6) . .
C38 C37 C45 121.1(6) . .
C39 C38 C37 120.2(4) . 16_544
C39 C38 C37 120.2(4) . .
C37 C38 C37 119.6(8) 16_544 .
C40 C39 C38 180.0(9) . .
C39 C40 C41 180.0(14) . .
C42 C41 C42 118.4(8) 16_544 .
C42 C41 C40 120.8(4) 16_544 .
C42 C41 C40 120.8(4) . .
C41 C42 C43 120.4(6) . .
C41 C42 H42 119.8 . .
C43 C42 H42 119.8 . .
C44 C43 C42 120.5(6) . .
C44 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
C43 C44 C43 119.8(8) 16_544 .
C43 C44 N4 120.1(4) 16_544 .
C43 C44 N4 120.1(4) . .
C46 C45 C37 176.7(8) . .
C45 C46 C47 177.9(8) . .
C48 C47 C52 118.1(7) . .
C48 C47 C46 120.9(6) . .
C52 C47 C46 121.0(6) . .
C49 C48 C47 120.3(7) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C50 C49 C48 121.8(6) . .
C50 C49 H49 119.1 . .
C48 C49 H49 119.1 . .
C49 C50 C51 119.2(7) . .
C49 C50 S3 118.2(5) . .
C51 C50 S3 122.5(6) . .
C52 C51 C50 119.7(7) . .
C52 C51 H51 120.1 . .
C50 C51 H51 120.1 . .
C51 C52 C47 120.7(6) . .
C51 C52 H52 119.6 . .
C47 C52 H52 119.6 . .
S3 C53 H53A 109.5 . .
S3 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S3 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C54 O2 C57 112.8(15) . .
O2 C54 C55 112(2) . .
O2 C54 H54A 109.2 . .
C55 C54 H54A 109.2 . .
O2 C54 H54B 109.2 . .
C55 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
C56 C55 C54 99.1(19) . .
C56 C55 H55A 111.9 . .
C54 C55 H55A 111.9 . .
C56 C55 H55B 111.9 . .
C54 C55 H55B 111.9 . .
H55A C55 H55B 109.6 . .
C55 C56 C57 111.1(16) . .
C55 C56 H56A 109.4 . .
C57 C56 H56A 109.4 . .
C55 C56 H56B 109.4 . .
C57 C56 H56B 109.4 . .
H56A C56 H56B 108.0 . .
O2 C57 C56 92.1(15) . .
O2 C57 H57A 113.3 . .
C56 C57 H57A 113.3 . .
O2 C57 H57B 113.3 . .
C56 C57 H57B 113.3 . .
H57A C57 H57B 110.6 . .
C58 O3 C61 110.4(19) . .
O3 C58 C59 113(2) . .
O3 C58 H58A 108.9 . .
C59 C58 H58A 108.9 . .
O3 C58 H58B 108.9 . .
C59 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
C60 C59 C58 102(2) . .
C60 C59 H59A 111.3 . .
C58 C59 H59A 111.3 . .
C60 C59 H59B 111.3 . .
C58 C59 H59B 111.3 . .
H59A C59 H59B 109.2 . .
C59 C60 C61 108(2) . .
C59 C60 H60A 110.0 . .
C61 C60 H60A 110.0 . .
C59 C60 H60B 110.0 . .
C61 C60 H60B 110.0 . .
H60A C60 H60B 108.4 . .
O3 C61 C60 88.0(19) . .
O3 C61 H61A 114.0 . .
C60 C61 H61A 114.0 . .
O3 C61 H61B 114.0 . .
C60 C61 H61B 114.0 . .
H61A C61 H61B 111.2 . .
C1 N1 Ag1 175.0(11) . .
C13 N2 C13 119.65(14) 3_665 .
C13 N2 C13 119.66(14) 3_665 2_655
C13 N2 C13 119.65(14) . 2_655
C34 N3 Ag3 179.996(3) . 3_775
C44 N4 C44 120.003(3) 3_665 2_655
C44 N4 C44 120.001(2) 3_665 .
C44 N4 C44 119.996(2) 2_655 .
C24 S1 C21 94.4(7) . .
C24 S1 Ag2 84.1(5) . 2_655
C21 S1 Ag2 98.6(5) . 2_655
C33B S2 C33 154(2) . .
C33B S2 C30 100.4(14) . .
C33 S2 C30 95.0(13) . .
C33B S2 Ag2 92.6(12) . 20_665
C33 S2 Ag2 105.6(12) . 20_665
C30 S2 Ag2 99.0(4) . 20_665
C33B S2 Ag2 41.1(14) . .
C33 S2 Ag2 114.9(13) . .
C30 S2 Ag2 102.9(4) . .
Ag2 S2 Ag2 131.4(2) 20_665 .
C50 S3 C53 104.0(4) . .
C50 S3 Ag3 99.9(3) . .
C53 S3 Ag3 106.2(3) . .
F7 Sb2 F7 104.1(12) 2_645 3_765
F7 Sb2 F7 104.1(12) 2_645 .
F7 Sb2 F7 104.1(12) 3_765 .
F7 Sb2 F8 92.7(14) 2_645 3_765
F7 Sb2 F8 162(2) 3_765 3_765
F7 Sb2 F8 78.0(14) . 3_765
F7 Sb2 F8 162(2) 2_645 2_645
F7 Sb2 F8 78.0(14) 3_765 2_645
F7 Sb2 F8 92.8(14) . 2_645
F8 Sb2 F8 83.9(19) 3_765 2_645
F7 Sb2 F8 78.0(14) 2_645 .
F7 Sb2 F8 92.7(14) 3_765 .
F7 Sb2 F8 162(2) . .
F8 Sb2 F8 83.9(19) 3_765 .
F8 Sb2 F8 83.9(19) 2_645 .
F7 Sb2 Ag2 118.5(13) 2_645 .
F7 Sb2 Ag2 47.8(9) 3_765 .
F7 Sb2 Ag2 132.4(11) . .
F8 Sb2 Ag2 117.6(13) 3_765 .
F8 Sb2 Ag2 49.6(10) 2_645 .
F8 Sb2 Ag2 56.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 F3 1.786(9) .
Sb1 F6 1.787(9) .
Sb1 F5 1.800(8) .
Sb1 F6B 1.806(10) .
Sb1 F4 1.807(8) .
Sb1 F3B 1.810(11) .
Sb1 F5B 1.813(8) .
Sb1 F1 1.823(6) .
Sb1 F4B 1.828(9) .
Sb1 F2 1.831(6) .
Ag1 N1 2.282(12) 2_755
Ag1 N1 2.282(12) .
Ag1 N1 2.282(12) 3_775
Ag3 N3 2.159(9) 2_755
Ag3 S3 2.508(2) 17_554
Ag3 S3 2.508(2) .
C1 N1 1.132(15) .
C1 C2 1.419(17) .
C2 C7 1.366(13) .
C2 C3 1.372(13) .
C3 C4 1.401(13) .
C3 H3 0.9500 .
C4 C25 1.429(13) .
C4 C5 1.430(13) .
C5 C6 1.383(12) .
C5 C8 1.447(15) .
C6 C7 1.397(13) .
C6 C16 1.442(13) .
C8 C9 1.191(14) .
C7 H7 0.9500 .
C9 C10 1.412(14) .
C10 C15 1.362(13) .
C10 C11 1.367(13) .
C11 C12 1.360(13) .
C11 H11 0.9500 .
C12 C13 1.390(13) .
C12 H12 0.9500 .
C13 C14 1.377(13) .
C13 N2 1.430(10) .
C14 C15 1.405(14) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.191(13) .
C17 C18 1.405(14) .
C18 C23 1.364(15) .
C18 C19 1.398(17) .
C19 C20 1.315(18) .
C19 H19 0.9500 .
C20 C21 1.418(19) .
C20 H20 0.9500 .
C21 C22 1.418(17) .
C21 S1 1.771(14) .
C22 C23 1.444(15) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 S1 1.672(12) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.182(12) .
C26 C27 1.438(12) .
C27 C32 1.360(13) .
C27 C28 1.386(12) .
C32 C31 1.362(14) .
C32 H32 0.9500 .
C31 C30 1.345(15) .
C31 H31 0.9500 .
C30 C29 1.361(14) .
C30 S2 1.791(11) .
C29 C28 1.369(14) .
C29 H29 0.9500 .
C28 H28 0.9500 .
Ag2 S2 2.625(5) 21_545
Ag2 S2 2.637(5) .
Ag2 S1 2.666(6) 3_665
C33 S2 1.745(18) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33B S2 1.731(17) .
C33B H33D 0.9800 .
C33B H33E 0.9800 .
C33B H33F 0.9800 .
C34 N3 1.100(13) .
C34 C35 1.476(13) .
C35 C36 1.382(9) 16_544
C35 C36 1.382(9) .
C36 C37 1.396(9) .
C36 H36 0.9500 .
C37 C38 1.410(8) .
C37 C45 1.443(10) .
C38 C39 1.401(11) .
C38 C37 1.410(8) 16_544
C39 C40 1.202(12) .
C40 C41 1.423(12) .
C41 C42 1.392(8) 16_544
C41 C42 1.392(8) .
C42 C43 1.394(9) .
C42 H42 0.9500 .
C43 C44 1.370(8) .
C43 H43 0.9500 .
C44 C43 1.369(8) 16_544
C44 N4 1.412(8) .
C45 C46 1.189(10) .
C46 C47 1.430(10) .
C47 C48 1.390(9) .
C47 C52 1.392(10) .
C48 C49 1.362(10) .
C48 H48 0.9500 .
C49 C50 1.355(10) .
C49 H49 0.9500 .
C50 C51 1.389(10) .
C50 S3 1.773(7) .
C51 C52 1.380(10) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 S3 1.786(8) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O2 C54 1.28(2) .
O2 C57 1.50(2) .
C54 C55 1.40(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.35(3) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.60(3) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
O3 C58 1.27(3) .
O3 C61 1.52(3) .
C58 C59 1.37(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 C60 1.36(3) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C61 1.61(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
N2 C13 1.430(10) 3_665
N2 C13 1.430(10) 2_655
N3 Ag3 2.159(9) 3_775
N4 C44 1.412(8) 3_665
N4 C44 1.412(8) 2_655
S1 Ag2 2.666(6) 2_655
S2 Ag2 2.625(5) 20_665
Sb2 F7 1.783(12) 2_645
Sb2 F7 1.783(12) 3_765
Sb2 F7 1.783(12) .
Sb2 F8 1.785(16) 3_765
Sb2 F8 1.785(16) 2_645
Sb2 F8 1.785(16) .
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
N1 C1 C2 C7 -71(100) . .
N1 C1 C2 C3 107(100) . .
C7 C2 C3 C4 -2.6(14) . .
C1 C2 C3 C4 179.3(9) . .
C2 C3 C4 C25 -177.7(8) . .
C2 C3 C4 C5 2.1(13) . .
C3 C4 C5 C6 -1.7(12) . .
C25 C4 C5 C6 178.1(8) . .
C3 C4 C5 C8 179.9(8) . .
C25 C4 C5 C8 -0.3(13) . .
C4 C5 C6 C7 1.9(12) . .
C8 C5 C6 C7 -179.8(8) . .
C4 C5 C6 C16 178.7(8) . .
C8 C5 C6 C16 -3.0(13) . .
C6 C5 C8 C9 -33(11) . .
C4 C5 C8 C9 145(11) . .
C3 C2 C7 C6 2.7(13) . .
C1 C2 C7 C6 -179.3(9) . .
C5 C6 C7 C2 -2.3(13) . .
C16 C6 C7 C2 -179.3(8) . .
C5 C8 C9 C10 158(100) . .
C8 C9 C10 C15 -147(100) . .
C8 C9 C10 C11 35(31) . .
C15 C10 C11 C12 0.5(14) . .
C9 C10 C11 C12 177.5(9) . .
C10 C11 C12 C13 1.3(15) . .
C11 C12 C13 C14 -4.0(15) . .
C11 C12 C13 N2 -179.5(9) . .
C12 C13 C14 C15 4.8(15) . .
N2 C13 C14 C15 -179.6(9) . .
C11 C10 C15 C14 0.4(14) . .
C9 C10 C15 C14 -176.8(9) . .
C13 C14 C15 C10 -3.1(15) . .
C5 C6 C16 C17 -90(100) . .
C7 C6 C16 C17 86(100) . .
C6 C16 C17 C18 -95(100) . .
C16 C17 C18 C23 -9(15) . .
C16 C17 C18 C19 171(100) . .
C23 C18 C19 C20 5(2) . .
C17 C18 C19 C20 -174.5(15) . .
C18 C19 C20 C21 -12(3) . .
C19 C20 C21 C22 11(2) . .
C19 C20 C21 S1 -175.7(13) . .
C20 C21 C22 C23 -4.1(18) . .
S1 C21 C22 C23 -177.3(9) . .
C19 C18 C23 C22 1.9(17) . .
C17 C18 C23 C22 -178.2(9) . .
C21 C22 C23 C18 -2.2(16) . .
C3 C4 C25 C26 11(13) . .
C5 C4 C25 C26 -169(100) . .
C4 C25 C26 C27 -18(19) . .
C25 C26 C27 C32 15(8) . .
C25 C26 C27 C28 -161(7) . .
C28 C27 C32 C31 1.0(17) . .
C26 C27 C32 C31 -175.5(10) . .
C27 C32 C31 C30 -1.3(19) . .
C32 C31 C30 C29 1.1(19) . .
C32 C31 C30 S2 178.3(10) . .
C31 C30 C29 C28 -0.5(17) . .
S2 C30 C29 C28 -177.8(8) . .
C30 C29 C28 C27 0.3(16) . .
C32 C27 C28 C29 -0.5(15) . .
C26 C27 C28 C29 175.9(9) . .
N3 C34 C35 C36 165.1(4) . 16_544
N3 C34 C35 C36 -14.9(4) . .
C36 C35 C36 C37 -1.1(5) 16_544 .
C34 C35 C36 C37 178.9(5) . .
C35 C36 C37 C38 2.2(10) . .
C35 C36 C37 C45 -178.6(6) . .
C36 C37 C38 C39 178.9(5) . .
C45 C37 C38 C39 -0.3(8) . .
C36 C37 C38 C37 -1.1(5) . 16_544
C45 C37 C38 C37 179.7(8) . 16_544
C37 C38 C39 C40 13.7(3) 16_544 .
C37 C38 C39 C40 -166.2(3) . .
C38 C39 C40 C41 0(100) . .
C39 C40 C41 C42 136.8(3) . 16_544
C39 C40 C41 C42 -43.2(3) . .
C42 C41 C42 C43 0.1(5) 16_544 .
C40 C41 C42 C43 -179.9(5) . .
C41 C42 C43 C44 -0.2(10) . .
C42 C43 C44 C43 0.1(5) . 16_544
C42 C43 C44 N4 -179.9(5) . .
C36 C37 C45 C46 41(16) . .
C38 C37 C45 C46 -140(15) . .
C37 C45 C46 C47 -108(33) . .
C45 C46 C47 C48 80(27) . .
C45 C46 C47 C52 -100(27) . .
C52 C47 C48 C49 1.9(11) . .
C46 C47 C48 C49 -178.5(7) . .
C47 C48 C49 C50 -2.3(12) . .
C48 C49 C50 C51 1.7(12) . .
C48 C49 C50 S3 178.7(6) . .
C49 C50 C51 C52 -0.9(12) . .
S3 C50 C51 C52 -177.8(6) . .
C50 C51 C52 C47 0.7(13) . .
C48 C47 C52 C51 -1.2(12) . .
C46 C47 C52 C51 179.3(7) . .
C57 O2 C54 C55 21(4) . .
O2 C54 C55 C56 -35(3) . .
C54 C55 C56 C57 35(3) . .
C54 O2 C57 C56 1(3) . .
C55 C56 C57 O2 -23(3) . .
C61 O3 C58 C59 24(4) . .
O3 C58 C59 C60 5(4) . .
C58 C59 C60 C61 -30(4) . .
C58 O3 C61 C60 -36(4) . .
C59 C60 C61 O3 39(4) . .
C2 C1 N1 Ag1 -12(100) . .
N1 Ag1 N1 C1 -103(12) 2_755 .
N1 Ag1 N1 C1 66(13) 3_775 .
C14 C13 N2 C13 -135.6(9) . 3_665
C12 C13 N2 C13 40.0(18) . 3_665
C14 C13 N2 C13 32.8(17) . 2_655
C12 C13 N2 C13 -151.7(9) . 2_655
C35 C34 N3 Ag3 0(100) . 3_775
C43 C44 N4 C44 -136.8(4) 16_544 3_665
C43 C44 N4 C44 43.3(4) . 3_665
C43 C44 N4 C44 43.2(4) 16_544 2_655
C43 C44 N4 C44 -136.7(4) . 2_655
C22 C21 S1 C24 -14.4(12) . .
C20 C21 S1 C24 172.3(12) . .
C22 C21 S1 Ag2 70.3(11) . 2_655
C20 C21 S1 Ag2 -103.0(11) . 2_655
C31 C30 S2 C33B 66.7(16) . .
C29 C30 S2 C33B -116.1(16) . .
C31 C30 S2 C33 -134.4(16) . .
C29 C30 S2 C33 42.8(15) . .
C31 C30 S2 Ag2 -27.7(11) . 20_665
C29 C30 S2 Ag2 149.5(9) . 20_665
C31 C30 S2 Ag2 108.6(10) . .
C29 C30 S2 Ag2 -74.2(10) . .
S2 Ag2 S2 C33B -120.6(19) 21_545 .
S1 Ag2 S2 C33B 92.7(19) 3_665 .
Sb2 Ag2 S2 C33B -27.9(19) . .
S2 Ag2 S2 C33 46.5(13) 21_545 .
S1 Ag2 S2 C33 -100.2(13) 3_665 .
Sb2 Ag2 S2 C33 139.2(13) . .
S2 Ag2 S2 C30 148.3(4) 21_545 .
S1 Ag2 S2 C30 1.7(5) 3_665 .
Sb2 Ag2 S2 C30 -118.9(5) . .
S2 Ag2 S2 Ag2 -97.16(17) 21_545 20_665
S1 Ag2 S2 Ag2 116.2(2) 3_665 20_665
Sb2 Ag2 S2 Ag2 -4.4(2) . 20_665
C49 C50 S3 C53 172.2(7) . .
C51 C50 S3 C53 -10.9(8) . .
C49 C50 S3 Ag3 62.6(6) . .
C51 C50 S3 Ag3 -120.6(6) . .
N3 Ag3 S3 C50 -126.7(2) 2_755 .
S3 Ag3 S3 C50 53.3(2) 17_554 .
N3 Ag3 S3 C53 125.5(3) 2_755 .
S3 Ag3 S3 C53 -54.6(3) 17_554 .
S2 Ag2 Sb2 F7 178.7(10) 21_545 2_645
S2 Ag2 Sb2 F7 59.6(10) . 2_645
S1 Ag2 Sb2 F7 -54.8(10) 3_665 2_645
S2 Ag2 Sb2 F7 -98.1(17) 21_545 3_765
S2 Ag2 Sb2 F7 142.8(17) . 3_765
S1 Ag2 Sb2 F7 28.4(17) 3_665 3_765
S2 Ag2 Sb2 F7 -30.8(15) 21_545 .
S2 Ag2 Sb2 F7 -149.8(15) . .
S1 Ag2 Sb2 F7 95.8(15) 3_665 .
S2 Ag2 Sb2 F8 68.4(12) 21_545 3_765
S2 Ag2 Sb2 F8 -50.6(12) . 3_765
S1 Ag2 Sb2 F8 -165.0(12) 3_665 3_765
S2 Ag2 Sb2 F8 15.5(16) 21_545 2_645
S2 Ag2 Sb2 F8 -103.5(16) . 2_645
S1 Ag2 Sb2 F8 142.1(16) 3_665 2_645
S2 Ag2 Sb2 F8 128.9(15) 21_545 .
S2 Ag2 Sb2 F8 9.9(15) . .
S1 Ag2 Sb2 F8 -104.5(15) 3_665 .
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
1 0.000 0.000 0.077 415.6 62.8
2 0.000 0.000 0.423 415.6 65.7
3 1.000 0.000 0.577 415.6 63.1
4 1.000 0.000 0.923 415.6 64.4
5 0.667 0.333 0.256 418.8 64.3
6 0.667 0.333 0.756 418.8 65.5
7 0.667 0.333 0.411 424.3 61.9
8 0.667 0.333 0.911 424.3 62.3
9 0.333 0.667 0.089 424.3 64.9
10 0.333 0.667 0.589 424.3 63.5
11 0.333 0.667 0.244 418.8 63.0
12 0.333 0.667 0.744 418.8 62.7
