#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518972.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_1518972
loop_
_publ_author_name
'Li, Xiao-Yu'
'Su, Hai-Feng'
'Yu, Kai'
'Tan, Yuan-Zhi'
'Wang, Xing-Po'
'Zhao, Ya-Qin'
'Sun, Di'
'Zheng, Lan-Sun'
_publ_section_title
;
 A platonic solid templating Archimedean solid: an unprecedented
 nanometre-sized Ag37 cluster.
;
_journal_issue                   18
_journal_name_full               Nanoscale
_journal_page_first              8284
_journal_page_last               8288
_journal_paper_doi               10.1039/c5nr01222h
_journal_volume                  7
_journal_year                    2015
_chemical_formula_sum            'C252 H312 Ag37 F18 O24 S28'
_chemical_formula_weight         8955.89
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                   32.6712(5)
_cell_length_b                   32.6712(5)
_cell_length_c                   76.823(2)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.6050
_cell_measurement_theta_min      3.4660
_cell_volume                     82001(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1846
_diffrn_reflns_av_sigmaI/netI    0.1451
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -87
_diffrn_reflns_number            72902
_diffrn_reflns_theta_full        61.16
_diffrn_reflns_theta_max         61.16
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    15.528
_exptl_absorpt_correction_T_max  0.3697
_exptl_absorpt_correction_T_min  0.2041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             34920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.792
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         15755
_refine_ls_number_restraints     543
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.1380
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3547
_refine_ls_wR_factor_ref         0.4122
_reflns_number_gt                6369
_reflns_number_total             15755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nr01222h2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 1518972.cif.'
_cod_database_code               1518972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.54992(6) 0.26191(8) 0.444731(19) 0.1110(8) Uani 1 1 d .
Ag2 Ag 0.54009(5) 0.31551(6) 0.413783(19) 0.0848(6) Uani 1 1 d .
Ag3 Ag 0.51420(5) 0.36903(6) 0.381936(18) 0.0796(5) Uani 1 1 d .
Ag4 Ag 0.44621(6) 0.32602(6) 0.40566(2) 0.0938(6) Uani 1 1 d .
Ag5 Ag 0.58922(5) 0.39925(5) 0.36316(2) 0.0783(5) Uani 1 1 d .
Ag6 Ag 0.55250(6) 0.42227(6) 0.32953(2) 0.0982(6) Uani 1 1 d .
Ag7 Ag 0.48594(7) 0.38633(7) 0.30793(2) 0.1078(7) Uani 1 1 d D
Ag8 Ag 0.46560(7) 0.43696(7) 0.33899(3) 0.1079(7) Uani 1 1 d .
Ag9 Ag 0.36310(7) 0.34651(7) 0.39325(2) 0.1065(7) Uani 1 1 d .
Ag10 Ag 0.5000 0.2500 0.3750 0.1044(12) Uani 1 4 d S
S1 S 0.47978(18) 0.3030(2) 0.43238(6) 0.0879(18) Uani 1 1 d .
S2 S 0.58062(16) 0.36607(16) 0.39685(6) 0.0700(13) Uani 1 1 d .
S3 S 0.36495(18) 0.32857(19) 0.42490(7) 0.0868(17) Uani 1 1 d .
S4 S 0.44021(16) 0.38432(18) 0.38572(7) 0.0755(14) Uani 1 1 d .
S5 S 0.5571(2) 0.36042(18) 0.31131(7) 0.0940(19) Uani 1 1 d .
S6 S 0.52478(18) 0.44083(16) 0.35863(7) 0.0791(15) Uani 1 1 d .
S7 S 0.50048(15) 0.31551(16) 0.35575(5) 0.0645(13) Uani 1 1 d .
F1 F 0.5000 0.2500 0.5132(3) 0.316(8) Uani 1 2 d SDU
F2 F 0.5477(11) 0.2078(12) 0.4977(3) 0.316(8) Uani 0.50 1 d PDU
F3 F 0.4752(15) 0.1895(7) 0.4979(3) 0.316(8) Uani 0.50 1 d PDU
F4 F 0.6727(12) 0.5094(10) 0.3920(6) 0.222(7) Uani 0.50 1 d PDU
F5 F 0.7031(13) 0.4587(12) 0.4094(4) 0.222(7) Uani 0.50 1 d PDU
F6 F 0.7314(11) 0.4745(13) 0.3822(5) 0.222(7) Uani 0.50 1 d PDU
F16 F 0.3429(14) 0.5104(9) 0.3747(5) 0.238(8) Uani 0.50 1 d PDU
F17 F 0.2809(10) 0.4796(13) 0.3817(5) 0.238(8) Uani 0.50 1 d PDU
F18 F 0.3310(13) 0.4874(13) 0.4029(4) 0.238(8) Uani 0.50 1 d PDU
O1 O 0.5333(5) 0.2585(13) 0.4748(3) 0.315(8) Uani 1 1 d DU
O1W O 0.4234(9) 0.4994(6) 0.3419(4) 0.184(10) Uani 1 1 d .
O2 O 0.6499(9) 0.4393(9) 0.3692(4) 0.221(7) Uani 1 1 d DU
O2W O 0.6112(13) 0.4676(8) 0.3247(4) 0.26(2) Uani 1 1 d .
O3W O 0.4976(10) 0.4620(4) 0.3039(6) 0.29(2) Uani 1 1 d D
O9 O 0.3280(11) 0.4094(9) 0.3884(4) 0.238(8) Uani 1 1 d DU
C1 C 0.4733(8) 0.3446(7) 0.4476(3) 0.186(4) Uani 1 1 d GU
C2 C 0.4974(7) 0.3796(9) 0.4479(3) 0.186(4) Uani 1 1 d GU
H2 H 0.5182 0.3829 0.4397 0.223 Uiso 1 1 calc R
C3 C 0.4904(7) 0.4097(7) 0.4603(3) 0.186(4) Uani 1 1 d GU
H3 H 0.5066 0.4332 0.4605 0.224 Uiso 1 1 calc R
C4 C 0.4593(7) 0.4048(6) 0.4725(2) 0.186(4) Uani 1 1 d GDU
C5 C 0.4352(6) 0.3697(7) 0.4722(2) 0.186(4) Uani 1 1 d GU
H5 H 0.4144 0.3664 0.4803 0.224 Uiso 1 1 calc R
C6 C 0.4422(8) 0.3396(6) 0.4598(3) 0.186(4) Uani 1 1 d GU
H6 H 0.4261 0.3162 0.4596 0.223 Uiso 1 1 calc R
C7 C 0.4564(5) 0.4312(7) 0.4852(2) 0.187(4) Uani 1 1 d DU
C8 C 0.4553(10) 0.4764(6) 0.4795(3) 0.187(4) Uani 1 1 d DU
H8A H 0.4726 0.4802 0.4695 0.281 Uiso 1 1 calc R
H8B H 0.4648 0.4934 0.4889 0.281 Uiso 1 1 calc R
H8C H 0.4277 0.4839 0.4765 0.281 Uiso 1 1 calc R
C9 C 0.4921(7) 0.4307(10) 0.4983(3) 0.187(4) Uani 1 1 d DU
H9A H 0.5048 0.4043 0.4983 0.281 Uiso 1 1 calc R
H9B H 0.4818 0.4365 0.5098 0.281 Uiso 1 1 calc R
H9C H 0.5118 0.4511 0.4951 0.281 Uiso 1 1 calc R
C10 C 0.4187(7) 0.4275(9) 0.4969(3) 0.187(4) Uani 1 1 d DU
H10A H 0.4102 0.3994 0.4974 0.281 Uiso 1 1 calc R
H10B H 0.3970 0.4439 0.4923 0.281 Uiso 1 1 calc R
H10C H 0.4254 0.4369 0.5084 0.281 Uiso 1 1 calc R
C11 C 0.5825(13) 0.4089(12) 0.4108(5) 0.163(4) Uani 1 1 d U
C12 C 0.6190(12) 0.4186(11) 0.4188(4) 0.163(4) Uani 1 1 d U
H12 H 0.6429 0.4050 0.4156 0.195 Uiso 1 1 calc R
C13 C 0.6198(12) 0.4494(11) 0.4318(4) 0.163(4) Uani 1 1 d U
H13 H 0.6420 0.4492 0.4394 0.196 Uiso 1 1 calc R
C14 C 0.5907(9) 0.4800(7) 0.4343(3) 0.163(4) Uani 1 1 d DU
C15 C 0.5597(11) 0.4739(12) 0.4252(4) 0.163(4) Uani 1 1 d U
H15 H 0.5399 0.4944 0.4254 0.196 Uiso 1 1 calc R
C16 C 0.5503(12) 0.4365(12) 0.4135(4) 0.163(4) Uani 1 1 d U
H16 H 0.5246 0.4326 0.4085 0.195 Uiso 1 1 calc R
C17 C 0.5963(6) 0.5089(6) 0.4457(2) 0.164(4) Uani 1 1 d DU
C18 C 0.6239(8) 0.4980(8) 0.4613(3) 0.164(4) Uani 1 1 d DU
H18A H 0.6113 0.4766 0.4680 0.246 Uiso 1 1 calc R
H18B H 0.6275 0.5218 0.4685 0.246 Uiso 1 1 calc R
H18C H 0.6500 0.4888 0.4571 0.246 Uiso 1 1 calc R
C19 C 0.5577(6) 0.5257(9) 0.4546(3) 0.164(4) Uani 1 1 d DU
H19A H 0.5377 0.5324 0.4459 0.247 Uiso 1 1 calc R
H19B H 0.5645 0.5498 0.4611 0.247 Uiso 1 1 calc R
H19C H 0.5467 0.5053 0.4623 0.247 Uiso 1 1 calc R
C20 C 0.6170(9) 0.5478(7) 0.4386(3) 0.164(4) Uani 1 1 d DU
H20A H 0.6457 0.5428 0.4369 0.247 Uiso 1 1 calc R
H20B H 0.6134 0.5699 0.4467 0.247 Uiso 1 1 calc R
H20C H 0.6048 0.5550 0.4276 0.247 Uiso 1 1 calc R
C26 C 0.3266(9) 0.3591(7) 0.4538(5) 0.233(5) Uani 1 1 d GU
H26 H 0.3319 0.3331 0.4582 0.279 Uiso 1 1 calc R
C25 C 0.3050(8) 0.3873(9) 0.4637(3) 0.233(5) Uani 1 1 d GU
H25 H 0.2958 0.3802 0.4748 0.279 Uiso 1 1 calc R
C24 C 0.2970(7) 0.4261(7) 0.4571(4) 0.233(5) Uani 1 1 d GDU
C23 C 0.3106(8) 0.4368(7) 0.4406(4) 0.233(5) Uani 1 1 d GU
H23 H 0.3053 0.4627 0.4362 0.279 Uiso 1 1 calc R
C22 C 0.3323(9) 0.4086(11) 0.4307(3) 0.232(5) Uani 1 1 d GU
H22 H 0.3414 0.4157 0.4196 0.279 Uiso 1 1 calc R
C21 C 0.3403(8) 0.3697(9) 0.4372(4) 0.232(5) Uani 1 1 d GU
C27 C 0.2786(6) 0.4534(7) 0.4664(3) 0.233(5) Uani 1 1 d DU
C28 C 0.3008(9) 0.4673(11) 0.4831(4) 0.233(5) Uani 1 1 d DU
H28A H 0.2847 0.4877 0.4890 0.350 Uiso 1 1 calc R
H28B H 0.3270 0.4786 0.4801 0.350 Uiso 1 1 calc R
H28C H 0.3046 0.4443 0.4907 0.350 Uiso 1 1 calc R
C29 C 0.2358(7) 0.4420(10) 0.4734(5) 0.233(5) Uani 1 1 d DU
H29A H 0.2343 0.4129 0.4751 0.350 Uiso 1 1 calc R
H29B H 0.2154 0.4503 0.4651 0.350 Uiso 1 1 calc R
H29C H 0.2311 0.4557 0.4842 0.350 Uiso 1 1 calc R
C30 C 0.2702(11) 0.4946(8) 0.4572(4) 0.233(5) Uani 1 1 d DU
H30A H 0.2958 0.5077 0.4545 0.349 Uiso 1 1 calc R
H30B H 0.2544 0.5119 0.4647 0.349 Uiso 1 1 calc R
H30C H 0.2554 0.4896 0.4466 0.349 Uiso 1 1 calc R
C31 C 0.4386(8) 0.4320(7) 0.3983(4) 0.191(4) Uani 1 1 d GU
C32 C 0.4365(9) 0.4332(6) 0.4164(4) 0.191(4) Uani 1 1 d GU
H32 H 0.4372 0.4090 0.4228 0.229 Uiso 1 1 calc R
C33 C 0.4332(8) 0.4706(8) 0.4249(2) 0.191(4) Uani 1 1 d GU
H33 H 0.4317 0.4714 0.4370 0.229 Uiso 1 1 calc R
C34 C 0.4321(7) 0.5067(6) 0.4154(3) 0.191(4) Uani 1 1 d GDU
C35 C 0.4343(8) 0.5055(7) 0.3973(3) 0.191(4) Uani 1 1 d GU
H35 H 0.4335 0.5297 0.3909 0.229 Uiso 1 1 calc R
C36 C 0.4375(8) 0.4681(9) 0.3888(3) 0.191(4) Uani 1 1 d GU
H36 H 0.4390 0.4673 0.3767 0.229 Uiso 1 1 calc R
C37 C 0.4249(6) 0.5381(6) 0.4241(3) 0.191(4) Uani 1 1 d DU
C38 C 0.4515(8) 0.5464(10) 0.4404(3) 0.192(4) Uani 1 1 d DU
H38A H 0.4507 0.5751 0.4431 0.287 Uiso 1 1 calc R
H38B H 0.4793 0.5384 0.4381 0.287 Uiso 1 1 calc R
H38C H 0.4411 0.5310 0.4501 0.287 Uiso 1 1 calc R
C39 C 0.3821(6) 0.5425(10) 0.4325(4) 0.191(4) Uani 1 1 d DU
H39A H 0.3805 0.5681 0.4386 0.287 Uiso 1 1 calc R
H39B H 0.3777 0.5204 0.4405 0.287 Uiso 1 1 calc R
H39C H 0.3616 0.5416 0.4236 0.287 Uiso 1 1 calc R
C40 C 0.4281(11) 0.5802(6) 0.4153(4) 0.192(4) Uani 1 1 d DU
H40A H 0.4204 0.5778 0.4033 0.287 Uiso 1 1 calc R
H40B H 0.4558 0.5900 0.4161 0.287 Uiso 1 1 calc R
H40C H 0.4101 0.5992 0.4210 0.287 Uiso 1 1 calc R
C41 C 0.5855(18) 0.3702(16) 0.2921(5) 0.222(5) Uani 1 1 d U
C42 C 0.5904(14) 0.4159(16) 0.2872(4) 0.223(5) Uani 1 1 d DU
H42 H 0.5781 0.4370 0.2934 0.267 Uiso 1 1 calc R
C43 C 0.6159(12) 0.4229(16) 0.2720(4) 0.223(5) Uani 1 1 d DU
H43 H 0.6219 0.4496 0.2687 0.267 Uiso 1 1 calc R
C44 C 0.6322(9) 0.3892(17) 0.2620(4) 0.223(5) Uani 1 1 d DU
C45 C 0.6200(13) 0.3493(16) 0.2660(4) 0.223(5) Uani 1 1 d DU
H45 H 0.6271 0.3284 0.2583 0.267 Uiso 1 1 calc R
C46 C 0.5985(14) 0.3397(16) 0.2803(4) 0.222(5) Uani 1 1 d DU
H46 H 0.5920 0.3125 0.2825 0.267 Uiso 1 1 calc R
C47 C 0.6593(9) 0.4021(8) 0.2478(3) 0.223(5) Uani 1 1 d DU
C48 C 0.6506(12) 0.4424(9) 0.2380(4) 0.223(5) Uani 1 1 d DU
H48A H 0.6367 0.4365 0.2273 0.335 Uiso 1 1 calc R
H48B H 0.6759 0.4561 0.2356 0.335 Uiso 1 1 calc R
H48C H 0.6336 0.4597 0.2451 0.335 Uiso 1 1 calc R
C49 C 0.6593(12) 0.3703(9) 0.2330(4) 0.223(5) Uani 1 1 d DU
H49A H 0.6386 0.3501 0.2353 0.335 Uiso 1 1 calc R
H49B H 0.6856 0.3572 0.2325 0.335 Uiso 1 1 calc R
H49C H 0.6538 0.3837 0.2222 0.335 Uiso 1 1 calc R
C50 C 0.7058(10) 0.4062(12) 0.2517(4) 0.224(5) Uani 1 1 d DU
H50A H 0.7159 0.4313 0.2468 0.336 Uiso 1 1 calc R
H50B H 0.7202 0.3835 0.2466 0.336 Uiso 1 1 calc R
H50C H 0.7102 0.4062 0.2640 0.336 Uiso 1 1 calc R
C53 C 0.5205(8) 0.5681(7) 0.3602(4) 0.214(5) Uani 1 1 d GU
H53 H 0.5073 0.5896 0.3545 0.257 Uiso 1 1 calc R
C54 C 0.5471(8) 0.5761(5) 0.3739(4) 0.214(5) Uani 1 1 d GDU
C55 C 0.5668(7) 0.5440(7) 0.3823(3) 0.214(5) Uani 1 1 d GU
H55 H 0.5846 0.5494 0.3915 0.257 Uiso 1 1 calc R
C56 C 0.5599(9) 0.5039(6) 0.3770(4) 0.214(5) Uani 1 1 d GU
H56 H 0.5731 0.4825 0.3826 0.257 Uiso 1 1 calc R
C51 C 0.5333(9) 0.4959(5) 0.3633(4) 0.214(5) Uani 1 1 d GU
C52 C 0.5136(8) 0.5280(8) 0.3549(4) 0.214(5) Uani 1 1 d GU
H52 H 0.4958 0.5227 0.3457 0.257 Uiso 1 1 calc R
C57 C 0.5516(6) 0.6140(6) 0.3789(3) 0.214(5) Uani 1 1 d DU
C58 C 0.5643(11) 0.6199(9) 0.3981(3) 0.214(5) Uani 1 1 d DU
H58A H 0.5925 0.6282 0.3986 0.321 Uiso 1 1 calc R
H58B H 0.5609 0.5945 0.4042 0.321 Uiso 1 1 calc R
H58C H 0.5474 0.6405 0.4033 0.321 Uiso 1 1 calc R
C59 C 0.5843(9) 0.6387(8) 0.3690(4) 0.214(5) Uani 1 1 d DU
H59A H 0.5725 0.6500 0.3586 0.321 Uiso 1 1 calc R
H59B H 0.6066 0.6211 0.3660 0.321 Uiso 1 1 calc R
H59C H 0.5941 0.6605 0.3763 0.321 Uiso 1 1 calc R
C60 C 0.5135(7) 0.6414(8) 0.3774(5) 0.214(5) Uani 1 1 d DU
H60A H 0.5187 0.6631 0.3693 0.321 Uiso 1 1 calc R
H60B H 0.5073 0.6529 0.3886 0.321 Uiso 1 1 calc R
H60C H 0.4907 0.6254 0.3735 0.321 Uiso 1 1 calc R
C61 C 0.6681(14) 0.4405(12) 0.3837(5) 0.221(7) Uani 0.50 1 d PDU
C62 C 0.6933(10) 0.4702(9) 0.3917(4) 0.222(7) Uani 0.50 1 d PDU
C63 C 0.3402(14) 0.4407(8) 0.3805(6) 0.238(7) Uani 0.50 1 d PDU
C64 C 0.3228(10) 0.4820(8) 0.3852(4) 0.238(7) Uani 0.50 1 d PDU
C65 C 0.5000 0.2500 0.4820(3) 0.315(8) Uani 1 2 d SDU
C66 C 0.5056(7) 0.2223(3) 0.4985(3) 0.316(8) Uani 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Ag1 S5 112.8(7) . 7_545
O1 Ag1 S1 103.8(10) . 10_554
S5 Ag1 S1 136.8(2) 7_545 10_554
O1 Ag1 S1 99.5(7) . .
S5 Ag1 S1 107.3(2) 7_545 .
S1 Ag1 S1 87.7(2) 10_554 .
O1 Ag1 Ag7 105.8(6) . 7_545
S5 Ag1 Ag7 53.43(17) 7_545 7_545
S1 Ag1 Ag7 95.76(18) 10_554 7_545
S1 Ag1 Ag7 152.83(13) . 7_545
O1 Ag1 Ag2 141.4(10) . .
S5 Ag1 Ag2 65.81(15) 7_545 .
S1 Ag1 Ag2 98.80(13) 10_554 .
S1 Ag1 Ag2 50.37(12) . .
Ag7 Ag1 Ag2 102.55(7) 7_545 .
O1 Ag1 Ag1 76.5(5) . 10_554
S5 Ag1 Ag1 154.4(2) 7_545 10_554
S1 Ag1 Ag1 55.22(16) 10_554 10_554
S1 Ag1 Ag1 47.16(14) . 10_554
Ag7 Ag1 Ag1 149.62(14) 7_545 10_554
Ag2 Ag1 Ag1 91.81(8) . 10_554
S1 Ag2 S2 147.0(2) . .
S1 Ag2 S7 115.6(2) . 7_545
S2 Ag2 S7 93.87(15) . 7_545
S1 Ag2 Ag1 61.66(16) . .
S2 Ag2 Ag1 138.88(14) . .
S7 Ag2 Ag1 87.03(12) 7_545 .
S1 Ag2 Ag3 109.27(17) . .
S2 Ag2 Ag3 50.37(13) . .
S7 Ag2 Ag3 95.02(11) 7_545 .
Ag1 Ag2 Ag3 170.47(8) . .
S1 Ag2 Ag4 49.84(15) . .
S2 Ag2 Ag4 110.05(14) . .
S7 Ag2 Ag4 105.80(12) 7_545 .
Ag1 Ag2 Ag4 109.16(7) . .
Ag3 Ag2 Ag4 61.32(5) . .
S2 Ag3 S4 144.36(18) . .
S2 Ag3 S7 117.92(16) . .
S4 Ag3 S7 93.20(17) . .
S2 Ag3 Ag5 61.13(13) . .
S4 Ag3 Ag5 141.45(16) . .
S7 Ag3 Ag5 89.45(11) . .
S2 Ag3 Ag2 51.19(13) . .
S4 Ag3 Ag2 106.51(15) . .
S7 Ag3 Ag2 105.41(12) . .
Ag5 Ag3 Ag2 109.78(7) . .
S2 Ag3 Ag4 109.30(14) . .
S4 Ag3 Ag4 49.17(14) . .
S7 Ag3 Ag4 91.42(12) . .
Ag5 Ag3 Ag4 169.27(8) . .
Ag2 Ag3 Ag4 59.72(5) . .
S1 Ag4 S4 143.0(2) . .
S1 Ag4 S7 92.96(19) . 16
S4 Ag4 S7 120.63(17) . 16
S1 Ag4 Ag9 138.82(15) . .
S4 Ag4 Ag9 63.18(14) . .
S7 Ag4 Ag9 88.53(12) 16 .
S1 Ag4 Ag2 50.46(14) . .
S4 Ag4 Ag2 106.65(14) . .
S7 Ag4 Ag2 95.88(13) 16 .
Ag9 Ag4 Ag2 169.68(9) . .
S1 Ag4 Ag3 107.58(15) . .
S4 Ag4 Ag3 50.08(13) . .
S7 Ag4 Ag3 108.85(12) 16 .
Ag9 Ag4 Ag3 110.77(8) . .
Ag2 Ag4 Ag3 58.96(5) . .
O2 Ag5 S2 104.7(9) . 7_545
O2 Ag5 S6 114.7(8) . .
S2 Ag5 S6 136.35(18) 7_545 .
O2 Ag5 S2 96.5(8) . .
S2 Ag5 S2 88.43(16) 7_545 .
S6 Ag5 S2 104.46(17) . .
O2 Ag5 Ag6 111.4(7) . .
S2 Ag5 Ag6 95.81(13) 7_545 .
S6 Ag5 Ag6 53.38(13) . .
S2 Ag5 Ag6 149.59(13) . .
O2 Ag5 Ag3 138.8(9) . .
S2 Ag5 Ag3 97.90(13) 7_545 .
S6 Ag5 Ag3 64.17(14) . .
S2 Ag5 Ag3 49.69(11) . .
Ag6 Ag5 Ag3 99.93(7) . .
O2 Ag5 Ag5 74.3(7) . 7_545
S2 Ag5 Ag5 55.74(12) 7_545 7_545
S6 Ag5 Ag5 152.24(15) . 7_545
S2 Ag5 Ag5 47.79(11) . 7_545
Ag6 Ag5 Ag5 150.78(9) . 7_545
Ag3 Ag5 Ag5 91.41(6) . 7_545
O2W Ag6 S5 111.1(6) . .
O2W Ag6 S6 105.9(7) . .
S5 Ag6 S6 137.18(19) . .
O2W Ag6 Ag5 88.2(9) . .
S5 Ag6 Ag5 105.31(17) . .
S6 Ag6 Ag5 54.71(14) . .
O2W Ag6 Ag8 133.5(8) . .
S5 Ag6 Ag8 109.30(18) . .
S6 Ag6 Ag8 52.59(14) . .
Ag5 Ag6 Ag8 102.48(7) . .
O2W Ag6 Ag7 136.5(9) . .
S5 Ag6 Ag7 53.45(18) . .
S6 Ag6 Ag7 109.35(15) . .
Ag5 Ag6 Ag7 133.29(9) . .
Ag8 Ag6 Ag7 60.12(7) . .
S3 Ag7 S5 136.98(19) 16 .
S3 Ag7 O3W 102.1(8) 16 .
S5 Ag7 O3W 101.9(8) . .
S3 Ag7 Ag1 105.31(16) 16 7_545
S5 Ag7 Ag1 54.12(15) . 7_545
O3W Ag7 Ag1 152.3(8) . 7_545
S3 Ag7 Ag6 109.28(16) 16 .
S5 Ag7 Ag6 52.65(15) . .
O3W Ag7 Ag6 64.6(9) . .
Ag1 Ag7 Ag6 101.87(9) 7_545 .
S3 Ag7 Ag8 52.79(16) 16 .
S5 Ag7 Ag8 108.29(15) . .
O3W Ag7 Ag8 65.6(9) . .
Ag1 Ag7 Ag8 130.55(8) 7_545 .
Ag6 Ag7 Ag8 59.82(7) . .
S6 Ag8 S3 139.6(2) . 16
S6 Ag8 O1W 109.9(6) . .
S3 Ag8 O1W 106.3(6) 16 .
S6 Ag8 Ag9 106.66(16) . 16
S3 Ag8 Ag9 54.24(15) 16 16
O1W Ag8 Ag9 91.8(7) . 16
S6 Ag8 Ag6 53.56(14) . .
S3 Ag8 Ag6 109.99(16) 16 .
O1W Ag8 Ag6 133.5(7) . .
Ag9 Ag8 Ag6 133.09(9) 16 .
S6 Ag8 Ag7 110.19(15) . .
S3 Ag8 Ag7 53.32(15) 16 .
O1W Ag8 Ag7 130.9(6) . .
Ag9 Ag8 Ag7 102.52(9) 16 .
Ag6 Ag8 Ag7 60.06(7) . .
O9 Ag9 S3 111.5(7) . .
O9 Ag9 S4 106.7(8) . 16
S3 Ag9 S4 138.0(2) . 16
O9 Ag9 S4 91.1(9) . .
S3 Ag9 S4 106.0(2) . .
S4 Ag9 S4 89.9(2) 16 .
O9 Ag9 Ag8 113.6(8) . 16
S3 Ag9 Ag8 53.21(16) . 16
S4 Ag9 Ag8 95.71(16) 16 16
S4 Ag9 Ag8 151.63(14) . 16
O9 Ag9 Ag4 133.5(10) . .
S3 Ag9 Ag4 67.11(14) . .
S4 Ag9 Ag4 98.39(14) 16 .
S4 Ag9 Ag4 49.81(13) . .
Ag8 Ag9 Ag4 101.82(8) 16 .
O9 Ag9 Ag9 73.7(7) . 16
S3 Ag9 Ag9 153.04(19) . 16
S4 Ag9 Ag9 55.97(13) 16 16
S4 Ag9 Ag9 47.04(12) . 16
Ag8 Ag9 Ag9 150.96(12) 16 16
Ag4 Ag9 Ag9 89.85(7) . 16
S7 Ag10 S7 110.71(18) 10_554 .
S7 Ag10 S7 108.3(2) 10_554 16
S7 Ag10 S7 109.5(2) . 16
S7 Ag10 S7 109.5(2) 10_554 7_545
S7 Ag10 S7 108.3(2) . 7_545
S7 Ag10 S7 110.71(18) 16 7_545
C1 S1 Ag4 105.0(10) . .
C1 S1 Ag2 110.1(9) . .
Ag4 S1 Ag2 79.71(17) . .
C1 S1 Ag1 110.2(9) . 10_554
Ag4 S1 Ag1 113.7(2) . 10_554
Ag2 S1 Ag1 131.7(3) . 10_554
C1 S1 Ag1 103.6(9) . .
Ag4 S1 Ag1 142.5(2) . .
Ag2 S1 Ag1 67.97(16) . .
Ag1 S1 Ag1 77.6(2) 10_554 .
C11 S2 Ag3 106.5(14) . .
C11 S2 Ag2 103.1(14) . .
Ag3 S2 Ag2 78.44(17) . .
C11 S2 Ag5 115.4(14) . 7_545
Ag3 S2 Ag5 131.0(2) . 7_545
Ag2 S2 Ag5 113.7(2) . 7_545
C11 S2 Ag5 104.5(14) . .
Ag3 S2 Ag5 69.18(13) . .
Ag2 S2 Ag5 142.1(2) . .
Ag5 S2 Ag5 76.47(15) 7_545 .
C21 S3 Ag8 110.5(10) . 16
C21 S3 Ag7 109.9(13) . 16
Ag8 S3 Ag7 73.9(2) 16 16
C21 S3 Ag9 108.7(13) . .
Ag8 S3 Ag9 72.55(18) 16 .
Ag7 S3 Ag9 135.5(3) 16 .
C31 S4 Ag4 109.4(11) . .
C31 S4 Ag3 105.1(9) . .
Ag4 S4 Ag3 80.74(18) . .
C31 S4 Ag9 115.0(11) . 16
Ag4 S4 Ag9 127.8(2) . 16
Ag3 S4 Ag9 111.4(2) . 16
C31 S4 Ag9 103.6(9) . .
Ag4 S4 Ag9 67.01(15) . .
Ag3 S4 Ag9 142.4(2) . .
Ag9 S4 Ag9 76.99(16) 16 .
C41 S5 Ag6 111.0(18) . .
C41 S5 Ag7 110.0(19) . .
Ag6 S5 Ag7 73.90(19) . .
C41 S5 Ag1 107.2(19) . 7_545
Ag6 S5 Ag1 135.6(3) . 7_545
Ag7 S5 Ag1 72.4(2) . 7_545
C51 S6 Ag8 106.7(10) . .
C51 S6 Ag6 110.8(10) . .
Ag8 S6 Ag6 73.85(17) . .
C51 S6 Ag5 111.7(10) . .
Ag8 S6 Ag5 135.4(2) . .
Ag6 S6 Ag5 71.91(17) . .
Ag10 S7 Ag4 93.60(17) . 16
Ag10 S7 Ag3 96.32(14) . .
Ag4 S7 Ag3 119.42(18) 16 .
Ag10 S7 Ag2 93.84(16) . 7_545
Ag4 S7 Ag2 120.22(16) 16 7_545
Ag3 S7 Ag2 118.47(19) . 7_545
C66 F1 C66 78.5(8) 10_554 .
F6 F6 C62 110(4) 7_545 .
F17 F17 C64 119(4) 16 .
C65 O1 Ag1 130(2) . .
C61 O2 C61 74(4) . 7_545
C61 O2 Ag5 125(2) . .
C61 O2 Ag5 116(2) 7_545 .
C63 O9 C63 71(4) . 16
C63 O9 Ag9 129(2) . .
C63 O9 Ag9 110(2) 16 .
C2 C1 C6 120.0 . .
C2 C1 S1 124.3(15) . .
C6 C1 S1 115.7(14) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C7 C4 C3 118.7(13) . .
C7 C4 C5 120.9(13) . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C1 120.0 . .
C4 C7 C10 116.6(10) . .
C4 C7 C9 115.4(10) . .
C10 C7 C9 102.8(9) . .
C4 C7 C8 115.0(9) . .
C10 C7 C8 102.9(9) . .
C9 C7 C8 102.3(9) . .
C12 C11 C16 116(3) . .
C12 C11 S2 119(3) . .
C16 C11 S2 125(3) . .
C11 C12 C13 119(4) . .
C14 C13 C12 127(3) . .
C15 C14 C17 127(2) . .
C15 C14 C13 111(2) . .
C17 C14 C13 121(2) . .
C14 C15 C16 128(4) . .
C11 C16 C15 116(3) . .
C14 C17 C19 116.3(10) . .
C14 C17 C18 115.9(10) . .
C19 C17 C18 102.7(8) . .
C14 C17 C20 114.8(9) . .
C19 C17 C20 102.9(9) . .
C18 C17 C20 102.2(9) . .
C25 C26 C21 120.0 . .
C26 C25 C24 120.0 . .
C27 C24 C25 121.1(18) . .
C27 C24 C23 118.8(18) . .
C25 C24 C23 120.0 . .
C24 C23 C22 120.0 . .
C21 C22 C23 120.0 . .
C22 C21 C26 120.0 . .
C22 C21 S3 124(2) . .
C26 C21 S3 115(2) . .
C24 C27 C29 116.5(10) . .
C24 C27 C28 116.4(10) . .
C29 C27 C28 102.1(9) . .
C24 C27 C30 115.4(10) . .
C29 C27 C30 102.1(9) . .
C28 C27 C30 102.2(9) . .
C32 C31 C36 120.0 . .
C32 C31 S4 123.5(19) . .
C36 C31 S4 116.4(19) . .
C33 C32 C31 120.0 . .
C32 C33 C34 120.0 . .
C37 C34 C35 124.9(17) . .
C37 C34 C33 114.7(17) . .
C35 C34 C33 120.0 . .
C34 C35 C36 120.0 . .
C35 C36 C31 120.0 . .
C34 C37 C40 118.9(10) . .
C34 C37 C39 118.1(10) . .
C40 C37 C39 99.3(8) . .
C34 C37 C38 118.3(10) . .
C40 C37 C38 99.2(8) . .
C39 C37 C38 98.9(8) . .
C46 C41 C42 119(3) . .
C46 C41 S5 124(4) . .
C42 C41 S5 116(3) . .
C43 C42 C41 114(4) . .
C42 C43 C44 121(4) . .
C45 C44 C43 119(4) . .
C45 C44 C47 127(4) . .
C43 C44 C47 113(4) . .
C46 C45 C44 123(5) . .
C45 C46 C41 121(5) . .
C44 C47 C49 111(3) . .
C44 C47 C48 120(3) . .
C49 C47 C48 102.6(9) . .
C44 C47 C50 118.2(18) . .
C49 C47 C50 101.5(9) . .
C48 C47 C50 101.7(9) . .
C54 C53 C52 120.0 . .
C57 C54 C55 121.7(15) . .
C57 C54 C53 118.2(15) . .
C55 C54 C53 120.0 . .
C54 C55 C56 120.0 . .
C55 C56 C51 120.0 . .
C52 C51 C56 120.0 . .
C52 C51 S6 124.9(17) . .
C56 C51 S6 115.0(17) . .
C51 C52 C53 120.0 . .
C54 C57 C59 115.6(10) . .
C54 C57 C60 116.0(10) . .
C59 C57 C60 102.8(9) . .
C54 C57 C58 115.4(10) . .
C59 C57 C58 102.7(9) . .
C60 C57 C58 102.4(9) . .
O2 C61 C62 133(3) . .
O2 C61 O2 93(3) . 7_545
C62 C61 O2 114(3) . 7_545
O2 C61 C61 60(3) . 7_545
C62 C61 C61 112.9(17) . 7_545
O2 C61 C61 46(2) 7_545 7_545
C61 C62 F5 111.2(11) . .
C61 C62 F4 110.2(10) . .
F5 C62 F4 108.4(10) . .
C61 C62 F6 110.4(10) . .
F5 C62 F6 107.8(10) . .
F4 C62 F6 108.8(10) . .
O9 C63 C64 120(2) . .
O9 C63 O9 97(3) . 16
C64 C63 O9 125(3) . 16
O9 C63 C63 64(3) . 16
C64 C63 C63 115.8(14) . 16
O9 C63 C63 45(2) 16 16
F16 C64 F18 112.8(9) . .
F16 C64 F17 112.9(9) . .
F18 C64 F17 112.5(9) . .
F16 C64 C63 106.2(8) . .
F18 C64 C63 105.8(8) . .
F17 C64 C63 106.0(8) . .
O1 C65 O1 127(3) 10_554 .
O1 C65 C66 109(2) 10_554 .
O1 C65 C66 112.6(10) . .
O1 C65 C66 112.6(10) 10_554 10_554
O1 C65 C66 109(2) . 10_554
C66 C65 C66 72.3(7) . 10_554
F2 C66 F1 110.5(7) . .
F2 C66 F3 113.6(8) . .
F1 C66 F3 113.2(8) . .
F2 C66 C65 105.5(6) . .
F1 C66 C65 104.6(7) . .
F3 C66 C65 108.7(8) . .
F2 C66 C66 120.4(9) . 10_554
F1 C66 C66 50.7(4) . 10_554
F3 C66 C66 125.9(9) . 10_554
C65 C66 C66 53.9(4) . 10_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.37(2) .
Ag1 S5 2.511(7) 7_545
Ag1 S1 2.518(7) 10_554
Ag1 S1 2.820(7) .
Ag1 Ag7 2.955(3) 7_545
Ag1 Ag2 2.970(3) .
Ag1 Ag1 3.354(4) 10_554
Ag2 S1 2.468(6) .
Ag2 S2 2.485(6) .
Ag2 S7 2.730(5) 7_545
Ag2 Ag3 3.124(2) .
Ag2 Ag4 3.149(3) .
Ag3 S2 2.456(5) .
Ag3 S4 2.486(5) .
Ag3 S7 2.703(4) .
Ag3 Ag5 3.010(2) .
Ag3 Ag4 3.199(2) .
Ag4 S1 2.446(6) .
Ag4 S4 2.452(6) .
Ag4 S7 2.676(5) 16
Ag4 Ag9 2.955(3) .
Ag5 O2 2.42(3) .
Ag5 S2 2.527(5) 7_545
Ag5 S6 2.529(6) .
Ag5 S2 2.820(5) .
Ag5 Ag6 2.946(3) .
Ag5 Ag5 3.317(3) 7_545
Ag6 O2W 2.45(3) .
Ag6 S5 2.463(6) .
Ag6 S6 2.487(6) .
Ag6 Ag8 2.970(3) .
Ag6 Ag7 2.977(3) .
Ag7 S3 2.486(6) 16
Ag7 S5 2.489(8) .
Ag7 O3W 2.519(10) .
Ag7 Ag1 2.955(3) 7_545
Ag7 Ag8 2.979(3) .
Ag8 S6 2.456(6) .
Ag8 S3 2.469(7) 16
Ag8 O1W 2.47(2) .
Ag8 Ag9 2.942(3) 16
Ag9 O9 2.38(3) .
Ag9 S3 2.502(6) .
Ag9 S4 2.530(6) 16
Ag9 S4 2.865(6) .
Ag9 Ag8 2.942(3) 16
Ag9 Ag9 3.368(4) 16
Ag10 S7 2.602(5) 10_554
Ag10 S7 2.602(5) .
Ag10 S7 2.602(5) 16
Ag10 S7 2.602(5) 7_545
S1 C1 1.805(14) .
S1 Ag1 2.518(7) 10_554
S2 C11 1.76(3) .
S2 Ag5 2.527(5) 7_545
S3 C21 1.832(16) .
S3 Ag8 2.469(7) 16
S3 Ag7 2.486(6) 16
S4 C31 1.834(16) .
S4 Ag9 2.530(6) 16
S5 C41 1.77(4) .
S5 Ag1 2.511(7) 7_545
S6 C51 1.856(15) .
S7 Ag4 2.676(5) 16
S7 Ag2 2.730(5) 7_545
F1 C66 1.458(9) 10_554
F1 C66 1.458(9) .
F2 C66 1.456(7) .
F3 C66 1.461(9) .
F4 C62 1.448(10) .
F5 C62 1.446(10) .
F6 F6 1.16(8) 7_545
F6 C62 1.448(10) .
F16 C64 1.395(9) .
F17 F17 1.14(7) 16
F17 C64 1.396(9) .
F18 C64 1.396(9) .
O1 C65 1.253(10) .
O2 C61 1.260(10) .
O2 C61 1.51(6) 7_545
O9 C63 1.253(10) .
O9 C63 1.58(5) 16
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C7 1.307(15) .
C4 C5 1.3900 .
C5 C6 1.3900 .
C7 C10 1.531(10) .
C7 C9 1.542(10) .
C7 C8 1.543(10) .
C11 C12 1.38(5) .
C11 C16 1.40(5) .
C12 C13 1.42(4) .
C13 C14 1.39(4) .
C14 C15 1.25(4) .
C14 C17 1.301(15) .
C15 C16 1.55(4) .
C17 C19 1.534(10) .
C17 C18 1.539(10) .
C17 C20 1.542(10) .
C26 C25 1.3900 .
C26 C21 1.3900 .
C25 C24 1.3900 .
C24 C27 1.292(15) .
C24 C23 1.3900 .
C23 C22 1.3900 .
C22 C21 1.3900 .
C27 C29 1.541(10) .
C27 C28 1.543(10) .
C27 C30 1.545(10) .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 C37 1.247(14) .
C34 C35 1.3900 .
C35 C36 1.3900 .
C37 C40 1.540(10) .
C37 C39 1.545(10) .
C37 C38 1.548(10) .
C41 C46 1.41(6) .
C41 C42 1.55(6) .
C42 C43 1.45(5) .
C43 C44 1.45(6) .
C44 C45 1.39(6) .
C44 C47 1.47(4) .
C45 C46 1.34(4) .
C47 C49 1.539(10) .
C47 C48 1.542(10) .
C47 C50 1.554(10) .
C53 C54 1.3900 .
C53 C52 1.3900 .
C54 C57 1.306(15) .
C54 C55 1.3900 .
C55 C56 1.3900 .
C56 C51 1.3900 .
C51 C52 1.3900 .
C57 C59 1.536(10) .
C57 C60 1.538(10) .
C57 C58 1.542(10) .
C61 C62 1.415(19) .
C61 O2 1.51(6) 7_545
C61 C61 1.69(10) 7_545
C63 C64 1.506(9) .
C63 O9 1.58(5) 16
C63 C63 1.66(10) 16
C65 O1 1.253(10) 10_554
C65 C66 1.565(9) .
C65 C66 1.565(9) 10_554
C66 C66 1.845(19) 10_554
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 0.056 -0.052 0.189 13164 2709 ' '
2 0.494 0.045 0.195 13164 2700 ' '
