#------------------------------------------------------------------------------
#$Date: 2018-02-04 00:29:20 +0200 (Sun, 04 Feb 2018) $
#$Revision: 206129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/43/4514367.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_4514367
loop_
_publ_author_name
'Chang, Zhiduo'
'Jing, Xu'
'He, Cheng'
'Liu, Xin'
'Duan, Chunying'
_publ_section_title
;
 Silver Clusters as Robust Nodes and π--Activation Sites for the
 Construction of Heterogeneous Catalysts for the Cycloaddition of
 Propargylamines
;
_journal_issue                   2
_journal_name_full               'ACS Catalysis'
_journal_page_first              1384
_journal_paper_doi               10.1021/acscatal.7b02844
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C150 H164 Ag8 F9 N53 O25 S12'
_chemical_formula_weight         4528.02
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-12-29 # Formatted by publCIF

;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.1910(8)
_cell_length_b                   35.1910(8)
_cell_length_c                   35.1910(8)
_cell_measurement_reflns_used    9103
_cell_measurement_temperature    165(2)
_cell_measurement_theta_max      13.9384
_cell_measurement_theta_min      2.3150
_cell_volume                     43580.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      165(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            157364
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.8778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         25550
_refine_ls_number_restraints     1881
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.2886
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                6671
_reflns_number_total             25550
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs7b02844_si_004.cif
_cod_data_source_block           tt
_cod_depositor_comments
'Adding full bibliography for 4514366--4514368.cif.'
_cod_original_sg_symbol_H-M      P2(1)3
_cod_database_code               4514367
_publcif_datablock.id            {7bc476b0-e7ce-48db-b03d-9d15ac012ba3}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_publcif_funding_html
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.500397(13) 1.469644(12) 1.422088(13) 0.16015(18) Uani 1 1 d . . .
Ag3 Ag 0.423757(13) 1.423757(13) 1.423757(13) 0.1639(3) Uani 1 3 d S . .
S1 S 0.46974(4) 1.43282(4) 1.36909(4) 0.1586(6) Uani 1 1 d . A .
S3 S 0.52108(4) 1.03478(4) 1.05992(4) 0.1585(6) Uani 1 1 d . . .
C11 C 0.49379(14) 1.39292(14) 1.36247(14) 0.1466(13) Uani 1 1 d U . .
O11 O 0.63269(10) 1.21708(10) 1.26545(11) 0.1874(13) Uani 1 1 d U . .
N11 N 0.4978(2) 1.3614(2) 1.39487(19) 0.169(3) Uani 0.50 1 d PDU A 1
H11A H 0.5171 1.3455 1.3935 0.202 Uiso 0.50 1 d PR A 1
H11B H 0.4817 1.3598 1.4139 0.202 Uiso 0.50 1 d PR A 1
C12 C 0.5580(3) 1.3525(3) 1.3033(3) 0.158(2) Uani 0.50 1 d PU A 1
H12A H 0.5593 1.3726 1.2854 0.190 Uiso 0.50 1 calc PR A 1
N12 N 0.5189(2) 1.3896(2) 1.33483(19) 0.1515(14) Uani 0.50 1 d PDU A 1
N13 N 0.5352(2) 1.3565(2) 1.3339(2) 0.1378(18) Uani 0.50 1 d PU A 1
C14 C 0.57653(15) 1.29000(10) 1.31998(12) 0.1599(19) Uani 0.50 1 d PDU A 1
H14A H 0.5624 1.2909 1.3430 0.192 Uiso 0.50 1 calc PR A 1
C13 C 0.57864(16) 1.32181(11) 1.29719(11) 0.159(2) Uani 0.50 1 d PDU A 1
C15 C 0.59475(15) 1.25680(11) 1.30963(12) 0.1597(19) Uani 0.50 1 d PDU A 1
H15A H 0.5918 1.2346 1.3246 0.192 Uiso 0.50 1 calc PR A 1
C16 C 0.61740(15) 1.25591(11) 1.27730(12) 0.163(2) Uani 0.50 1 d PDU A 1
C17 C 0.61916(15) 1.28767(11) 1.25383(12) 0.159(2) Uani 0.50 1 d PDU A 1
H17A H 0.6350 1.2874 1.2320 0.191 Uiso 0.50 1 calc PR A 1
C18 C 0.59794(15) 1.31950(11) 1.26222(12) 0.168(2) Uani 0.50 1 d PDU A 1
H18A H 0.5963 1.3398 1.2445 0.201 Uiso 0.50 1 calc PR A 1
N11' N 0.52225(18) 1.04212(17) 1.13034(18) 0.130(2) Uani 0.50 1 d PU B 2
H11C H 0.5249 1.0538 1.1523 0.156 Uiso 0.50 1 calc PR B 2
H11D H 0.5067 1.0226 1.1283 0.156 Uiso 0.50 1 calc PR B 2
N12' N 0.56292(19) 1.08011(17) 1.10108(18) 0.1299(18) Uani 0.50 1 d PU A 2
H12B H 0.5748 1.0900 1.0814 0.156 Uiso 0.50 1 calc PR A 2
N13' N 0.5663(2) 1.09347(19) 1.1405(2) 0.1511(18) Uani 0.50 1 d PU A 2
C12' C 0.6034(2) 1.13077(16) 1.1347(2) 0.155(2) Uani 0.50 1 d PDU A 2
H12C H 0.6148 1.1382 1.1114 0.186 Uiso 0.50 1 calc PR A 2
C13' C 0.61145(18) 1.14567(11) 1.16960(10) 0.1707(19) Uani 0.50 1 d PDU A 2
C14' C 0.63016(16) 1.18077(10) 1.16896(10) 0.169(2) Uani 0.50 1 d PDU A 2
H14B H 0.6392 1.1909 1.1456 0.203 Uiso 0.50 1 calc PR A 2
C15' C 0.6354(2) 1.20070(12) 1.20244(10) 0.178(2) Uani 0.50 1 d PDU A 2
H15B H 0.6459 1.2256 1.2017 0.214 Uiso 0.50 1 calc PR A 2
C16' C 0.62555(19) 1.18456(12) 1.23701(10) 0.1760(18) Uani 0.50 1 d PDU A 2
C17' C 0.60658(18) 1.14972(12) 1.23778(10) 0.1720(18) Uani 0.50 1 d PDU A 2
H17B H 0.5989 1.1390 1.2613 0.206 Uiso 0.50 1 calc PR A 2
C18' C 0.59906(18) 1.13084(12) 1.20419(10) 0.1651(18) Uani 0.50 1 d PDU A 2
H18B H 0.5854 1.1076 1.2047 0.198 Uiso 0.50 1 calc PR A 2
N14 N 0.68169(12) 1.17751(12) 1.27567(11) 0.1701(17) Uani 1 1 d U . .
C19 C 0.66028(14) 1.21123(15) 1.28040(15) 0.1711(19) Uani 1 1 d U A .
C31 C 0.54180(13) 1.05412(11) 1.09993(13) 0.1274(16) Uani 1 1 d U . .
O31 O 0.57541(10) 1.15839(11) 1.32233(12) 0.2041(13) Uani 1 1 d U . .
N31 N 0.57935(18) 1.07359(16) 1.08641(18) 0.126(2) Uani 0.50 1 d PU B 1
H31A H 0.5857 1.0961 1.0953 0.151 Uiso 0.50 1 calc PR B 1
H31B H 0.5942 1.0621 1.0699 0.151 Uiso 0.50 1 calc PR B 1
N32 N 0.5334(2) 1.06004(16) 1.13650(18) 0.1223(19) Uani 0.50 1 d PU B 1
H32A H 0.5100 1.0518 1.1399 0.147 Uiso 0.50 1 calc PR B 1
N33 N 0.54503(19) 1.07277(17) 1.16927(19) 0.1244(17) Uani 0.50 1 d PU B 1
C32 C 0.52744(18) 1.06870(18) 1.2020(2) 0.137(2) Uani 0.50 1 d PDU B 1
H32B H 0.5048 1.0546 1.2062 0.165 Uiso 0.50 1 calc PR B 1
C33 C 0.54569(11) 1.08659(14) 1.22647(11) 0.1523(19) Uani 0.50 1 d PDU B 1
C34 C 0.52320(13) 1.09017(15) 1.25870(11) 0.160(2) Uani 0.50 1 d PDU B 1
H34A H 0.4986 1.0790 1.2594 0.192 Uiso 0.50 1 calc PR B 1
C35 C 0.53677(11) 1.11014(15) 1.28982(11) 0.171(2) Uani 0.50 1 d PDU B 1
H35A H 0.5231 1.1096 1.3131 0.205 Uiso 0.50 1 calc PR B 1
C36 C 0.56994(12) 1.13078(16) 1.28717(11) 0.1667(17) Uani 0.50 1 d PDU B 1
C37 C 0.59114(12) 1.12953(15) 1.25382(11) 0.1640(18) Uani 0.50 1 d PDU B 1
H37A H 0.6148 1.1424 1.2523 0.197 Uiso 0.50 1 calc PR B 1
C38 C 0.57760(12) 1.10947(14) 1.22302(11) 0.1529(17) Uani 0.50 1 d PDU B 1
H38A H 0.5902 1.1113 1.1992 0.183 Uiso 0.50 1 calc PR B 1
N31' N 0.53872(19) 1.3869(2) 1.3553(2) 0.164(3) Uani 0.50 1 d PDU A 2
H31C H 0.5472 1.3634 1.3547 0.197 Uiso 0.50 1 d PR A 2
H31D H 0.5546 1.4060 1.3526 0.197 Uiso 0.50 1 d PR A 2
N32' N 0.47589(18) 1.3617(2) 1.3728(2) 0.1545(15) Uani 0.50 1 d PDU A 2
N33' N 0.5052(2) 1.3250(2) 1.3659(2) 0.167(2) Uani 0.50 1 d PU A 2
C32' C 0.50052(17) 1.2805(2) 1.3785(3) 0.169(2) Uani 0.50 1 d PDU A 2
H32D H 0.4813 1.2749 1.3967 0.202 Uiso 0.50 1 calc PR A 2
C33' C 0.51977(11) 1.25328(11) 1.3666(2) 0.187(2) Uani 0.50 1 d PDU A 2
C34' C 0.49734(12) 1.22040(11) 1.3658(2) 0.185(2) Uani 0.50 1 d PDU A 2
H34B H 0.4721 1.2209 1.3754 0.222 Uiso 0.50 1 calc PR A 2
C35' C 0.51230(10) 1.18723(11) 1.3509(2) 0.189(2) Uani 0.50 1 d PDU A 2
H35B H 0.4964 1.1658 1.3470 0.226 Uiso 0.50 1 calc PR A 2
C36' C 0.55053(11) 1.18536(10) 1.3415(2) 0.1836(19) Uani 0.50 1 d PDU A 2
C37' C 0.57116(11) 1.21866(10) 1.3374(2) 0.1841(18) Uani 0.50 1 d PDU A 2
H37B H 0.5958 1.2180 1.3265 0.221 Uiso 0.50 1 calc PR A 2
C38' C 0.55563(11) 1.25308(10) 1.3494(2) 0.1837(19) Uani 0.50 1 d PDU A 2
H38B H 0.5692 1.2761 1.3459 0.220 Uiso 0.50 1 calc PR A 2
C39 C 0.60055(15) 1.14540(16) 1.33483(17) 0.1955(19) Uani 1 1 d U B .
N34 N 0.62781(11) 1.11548(12) 1.33519(12) 0.1733(17) Uani 1 1 d U . .
Ag2 Ag 0.168995(17) 1.168995(17) 1.168995(17) 0.1864(3) Uani 1 3 d S . .
S2 S 0.20782(4) 1.11242(5) 1.18891(5) 0.1902(7) Uani 1 1 d . . .
Ag4 Ag 0.243988(15) 1.164414(16) 1.222145(14) 0.1988(2) Uani 1 1 d . . .
S4 S 0.28100(5) 1.21724(6) 1.19461(5) 0.2010(8) Uani 1 1 d . . .
O21 O 0.39077(8) 1.01901(8) 0.98850(8) 0.1473(9) Uani 1 1 d U . .
N21 N 0.21212(12) 1.09905(13) 1.11330(13) 0.1980(18) Uani 1 1 d U . .
H21A H 0.2253 1.0897 1.0943 0.238 Uiso 1 1 calc R . .
H21B H 0.1876 1.1031 1.1107 0.238 Uiso 1 1 calc R . .
C21 C 0.23069(11) 1.10778(14) 1.14890(13) 0.1449(13) Uani 1 1 d U . .
C22 C 0.31842(9) 1.07855(12) 1.11270(11) 0.1353(11) Uani 1 1 d DU . .
H22A H 0.3322 1.0802 1.1358 0.162 Uiso 1 1 calc R . .
N22 N 0.26557(8) 1.09924(10) 1.14484(9) 0.1415(11) Uani 1 1 d DU . .
H22B H 0.2789 1.1017 1.1658 0.170 Uiso 1 1 calc R . .
N23 N 0.28527(9) 1.08774(10) 1.11632(10) 0.1409(10) Uani 1 1 d U . .
C23 C 0.34031(9) 1.06644(12) 1.08315(10) 0.1404(10) Uani 1 1 d DU . .
C24 C 0.32506(11) 1.06595(13) 1.04614(9) 0.1493(10) Uani 1 1 d DU . .
H24A H 0.2996 1.0744 1.0435 0.179 Uiso 1 1 calc R . .
N24 N 0.43543(10) 1.01427(9) 0.94406(10) 0.1386(12) Uani 1 1 d U . .
C25 C 0.34307(9) 1.05458(11) 1.01380(10) 0.1398(10) Uani 1 1 d DU . .
H25A H 0.3332 1.0583 0.9889 0.168 Uiso 1 1 calc R . .
C26 C 0.37667(9) 1.03734(13) 1.02127(10) 0.1446(10) Uani 1 1 d DU . .
C27 C 0.39612(10) 1.03664(13) 1.05442(9) 0.1457(10) Uani 1 1 d DU . .
H27A H 0.4212 1.0269 1.0571 0.175 Uiso 1 1 calc R . .
C28 C 0.37583(9) 1.05122(12) 1.08291(11) 0.1482(10) Uani 1 1 d DU . .
H28A H 0.3882 1.0509 1.1069 0.178 Uiso 1 1 calc R . .
C29 C 0.41914(11) 1.02893(12) 0.97440(12) 0.1260(12) Uani 1 1 d U . .
N41 N 0.32953(11) 1.16852(14) 1.16536(12) 0.199(2) Uani 1 1 d . . .
H41A H 0.3490 1.1620 1.1511 0.239 Uiso 1 1 calc R . .
H41B H 0.3261 1.1577 1.1876 0.239 Uiso 1 1 calc R . .
C41 C 0.30444(12) 1.19559(15) 1.1528(2) 0.209(3) Uani 1 1 d U . .
O41 O 0.41453(12) 1.15976(9) 0.94375(8) 0.1877(16) Uani 1 1 d . . .
N42 N 0.30451(13) 1.21401(13) 1.12215(12) 0.1907(14) Uani 1 1 d U . .
H42A H 0.2925 1.2352 1.1166 0.229 Uiso 1 1 calc R . .
C42 C 0.32625(17) 1.20371(19) 1.06768(17) 0.220(3) Uani 1 1 d U . .
H42B H 0.3091 1.2241 1.0631 0.264 Uiso 1 1 calc R . .
N43 N 0.32707(13) 1.19360(13) 1.10062(13) 0.1833(14) Uani 1 1 d U . .
C43 C 0.34686(8) 1.19052(7) 1.03262(6) 0.1876(18) Uani 1 1 d DU . .
C44 C 0.37265(7) 1.16112(7) 1.03785(6) 0.1664(17) Uani 1 1 d DU . .
H44A H 0.3762 1.1503 1.0623 0.200 Uiso 1 1 calc R . .
N44 N 0.43053(11) 1.12503(12) 0.89078(13) 0.196(2) Uani 1 1 d . . .
C45 C 0.39315(8) 1.14765(7) 1.00719(5) 0.1682(17) Uani 1 1 d DU . .
H45A H 0.4072 1.1247 1.0092 0.202 Uiso 1 1 calc R . .
C46 C 0.39306(7) 1.16786(7) 0.97355(6) 0.1654(17) Uani 1 1 d DU . .
C47 C 0.36641(7) 1.19601(7) 0.96754(6) 0.1819(19) Uani 1 1 d DU . .
H47A H 0.3618 1.2055 0.9427 0.218 Uiso 1 1 calc R . .
C48 C 0.34648(9) 1.21024(8) 0.99836(6) 0.2011(19) Uani 1 1 d DU . .
H48A H 0.3327 1.2333 0.9961 0.241 Uiso 1 1 calc R . .
C49 C 0.41072(13) 1.13838(12) 0.92230(11) 0.1448(14) Uani 1 1 d DU . .
O01 O 0.71598(17) 1.19915(16) 0.89390(18) 0.309(3) Uani 1 1 d U . .
O02 O 0.77031(16) 1.22697(15) 0.89274(15) 0.277(2) Uani 1 1 d U . .
F11 F 0.798428(9) 1.182260(15) 0.934065(18) 0.317(3) Uiso 0.50 1 d PDU C 1
F12 F 0.761538(18) 1.217315(9) 0.970103(15) 0.317(3) Uiso 0.50 1 d PDU C 1
F13 F 0.747004(13) 1.157646(10) 0.95933(2) 0.232(3) Uiso 0.50 1 d PDU C 1
F11' F 0.774951(15) 1.156889(13) 0.92998(2) 0.361(4) Uiso 0.50 1 d PDU C 2
F12' F 0.729590(9) 1.18599(3) 0.961347(18) 0.296(3) Uiso 0.50 1 d PDU C 2
F13' F 0.790714(10) 1.19217(9) 0.972072(18) 0.324(4) Uiso 0.50 1 d PDU C 2
C101 C 0.75168(19) 1.20960(16) 0.91221(14) 0.317(2) Uani 1 1 d DU C .
C102 C 0.763760(7) 1.188459(8) 0.946496(11) 0.341(3) Uani 1 1 d DU . .
N01 N 0.60816(15) 1.4530(3) 1.33920(10) 0.243(5) Uiso 0.50 1 d PD D 2
H01F H 0.6319 1.4452 1.3401 0.291 Uiso 0.50 1 calc PR D 2
C02 C 0.55859(3) 1.48563(2) 1.37108(3) 0.079(2) Uiso 0.50 1 d PD D 2
C01 C 0.54514(4) 1.50837(3) 1.35434(4) 0.142(3) Uiso 0.50 1 d PDU D 2
H01 H 0.5335 1.5280 1.3399 0.171 Uiso 0.50 1 calc PR D 2
C03 C 0.58535(13) 1.45906(15) 1.37498(13) 0.174(4) Uiso 0.50 1 d PDU D 2
H03A H 0.5732 1.4348 1.3823 0.209 Uiso 0.50 1 calc PR D 2
H03B H 0.6028 1.4666 1.3958 0.209 Uiso 0.50 1 calc PR D 2
C04 C 0.5873(2) 1.4614(3) 1.29903(14) 0.224(5) Uiso 0.50 1 d PDU D 2
H04A H 0.6053 1.4576 1.2782 0.336 Uiso 0.50 1 calc PR D 2
H04B H 0.5781 1.4877 1.2987 0.336 Uiso 0.50 1 calc PR D 2
H04C H 0.5657 1.4441 1.2960 0.336 Uiso 0.50 1 calc PR D 2
N01' N 0.61525(11) 1.50407(17) 1.32480(12) 0.164(3) Uiso 0.50 1 d PDU E 1
H01G H 0.6170 1.5286 1.3290 0.197 Uiso 0.50 1 calc PR E 1
C01' C 0.54580(3) 1.44846(3) 1.26410(3) 0.315(7) Uiso 0.50 1 d PDU E 1
H01' H 0.5313 1.4318 1.2486 0.378 Uiso 0.50 1 calc PR E 1
C02' C 0.56256(3) 1.46775(3) 1.28210(4) 0.209(4) Uiso 0.50 1 d PDU E 1
C03' C 0.58563(14) 1.49611(17) 1.29543(17) 0.221(4) Uiso 0.50 1 d PDU E 1
H03C H 0.5670 1.5166 1.3006 0.265 Uiso 0.50 1 calc PR E 1
H03D H 0.5987 1.5042 1.2719 0.265 Uiso 0.50 1 calc PR E 1
C04' C 0.64521(18) 1.4808(2) 1.3513(2) 0.257(6) Uiso 0.50 1 d PDU E 1
H04D H 0.6593 1.4987 1.3673 0.386 Uiso 0.50 1 calc PR E 1
H04E H 0.6630 1.4668 1.3351 0.386 Uiso 0.50 1 calc PR E 1
H04F H 0.6313 1.4629 1.3675 0.386 Uiso 0.50 1 calc PR E 1
C06 C 0.49241(2) 1.17634(2) 1.05156(9) 0.178(4) Uiso 0.33 1 d PDU . .
N02 N 0.56040(11) 1.16110(13) 1.0534(2) 0.220(5) Uiso 0.33 1 d PDU . .
H02A H 0.5808 1.1498 1.0444 0.265 Uiso 0.33 1 calc PR . .
C07 C 0.51953(10) 1.14955(16) 1.0540(5) 0.172(4) Uiso 0.33 1 d PDU . .
H07A H 0.5155 1.1316 1.0327 0.206 Uiso 0.33 1 calc PR . .
H07B H 0.5151 1.1352 1.0778 0.206 Uiso 0.33 1 calc PR . .
C05 C 0.47018(3) 1.19757(3) 1.05727(11) 0.296(9) Uiso 0.33 1 d PDU . .
H05 H 0.4510 1.2159 1.0622 0.355 Uiso 0.33 1 calc PR . .
C08 C 0.5548(3) 1.20137(15) 1.0749(3) 0.228(7) Uiso 0.33 1 d PDU . .
H08A H 0.5795 1.2140 1.0775 0.341 Uiso 0.33 1 calc PR . .
H08B H 0.5439 1.1970 1.1001 0.341 Uiso 0.33 1 calc PR . .
H08C H 0.5377 1.2175 1.0600 0.341 Uiso 0.33 1 calc PR . .
N03 N 0.45803(13) 1.33480(14) 1.2649(4) 0.353(6) Uiso 0.33 1 d PDU F 2
H03E H 0.4480 1.3121 1.2616 0.423 Uiso 0.33 1 calc PR F 2
C009 C 0.468438(17) 1.42159(5) 1.26723(7) 0.314(6) Uiso 0.33 1 d PDU F 2
H009 H 0.4928 1.4308 1.2742 0.377 Uiso 0.33 1 calc PR F 2
C010 C 0.44019(2) 1.41093(5) 1.25912(8) 0.319(5) Uiso 0.33 1 d PDU F 2
C011 C 0.4391(3) 1.37266(11) 1.2584(6) 0.340(5) Uiso 0.33 1 d PDU F 2
H01D H 0.4307 1.3689 1.2318 0.408 Uiso 0.33 1 calc PR F 2
H01E H 0.4157 1.3686 1.2735 0.408 Uiso 0.33 1 calc PR F 2
C012 C 0.50098(15) 1.3446(6) 1.2791(4) 0.361(11) Uiso 0.33 1 d PDU F 2
H01A H 0.5147 1.3209 1.2843 0.541 Uiso 0.33 1 calc PR F 2
H01B H 0.4998 1.3598 1.3024 0.541 Uiso 0.33 1 calc PR F 2
H01C H 0.5143 1.3589 1.2593 0.541 Uiso 0.33 1 calc PR F 2
O111 O 0.53052(17) 1.26456(12) 0.88251(11) 0.175(2) Uiso 0.50 1 d PDU . .
C111 C 0.5126(2) 1.30114(14) 0.87415(12) 0.232(4) Uiso 0.50 1 d PDU . .
H11E H 0.5286 1.3222 0.8836 0.278 Uiso 0.50 1 calc PR . .
H11F H 0.4874 1.3027 0.8867 0.278 Uiso 0.50 1 calc PR . .
C112 C 0.5082(3) 1.30391(13) 0.83219(13) 0.211(4) Uiso 0.50 1 d PDU . .
H11G H 0.4828 1.3141 0.8256 0.253 Uiso 0.50 1 calc PR . .
H11H H 0.5278 1.3208 0.8213 0.253 Uiso 0.50 1 calc PR . .
C113 C 0.5126(2) 1.26520(13) 0.81786(14) 0.202(4) Uiso 0.50 1 d PDU . .
H11I H 0.5256 1.2654 0.7929 0.242 Uiso 0.50 1 calc PR . .
H11J H 0.4875 1.2528 0.8149 0.242 Uiso 0.50 1 calc PR . .
C114 C 0.5356(2) 1.24500(15) 0.84623(12) 0.184(3) Uiso 0.50 1 d PDU . .
H11K H 0.5272 1.2182 0.8483 0.220 Uiso 0.50 1 calc PR . .
H11L H 0.5628 1.2453 0.8388 0.220 Uiso 0.50 1 calc PR . .
O113 O 0.39254(11) 1.12365(13) 1.14681(11) 0.1389(19) Uiso 0.50 1 d PDU . .
C119 C 0.40260(12) 1.1052(2) 1.18248(14) 0.203(4) Uiso 0.50 1 d PDU . .
H11M H 0.3865 1.1152 1.2033 0.243 Uiso 0.50 1 calc PR . .
H11N H 0.3983 1.0775 1.1805 0.243 Uiso 0.50 1 calc PR . .
C120 C 0.44231(13) 1.11279(17) 1.19042(16) 0.215(4) Uiso 0.50 1 d PDU . .
H12E H 0.4577 1.0894 1.1871 0.258 Uiso 0.50 1 calc PR . .
H12F H 0.4455 1.1220 1.2168 0.258 Uiso 0.50 1 calc PR . .
C121 C 0.45430(14) 1.14231(17) 1.16302(14) 0.184(3) Uiso 0.50 1 d PDU . .
H12G H 0.4805 1.1374 1.1541 0.221 Uiso 0.50 1 calc PR . .
H12H H 0.4534 1.1678 1.1750 0.221 Uiso 0.50 1 calc PR . .
C122 C 0.42724(13) 1.1402(2) 1.13091(13) 0.175(3) Uiso 0.50 1 d PDU . .
H12I H 0.4222 1.1658 1.1205 0.210 Uiso 0.50 1 calc PR . .
H12J H 0.4375 1.1239 1.1104 0.210 Uiso 0.50 1 calc PR . .
O114 O 0.63337(14) 1.0991(2) 0.75234(13) 0.276(4) Uiso 0.33 1 d PDU . .
C123 C 0.66743(16) 1.0848(2) 0.73185(13) 0.290(5) Uiso 0.33 1 d PDU . .
H12K H 0.6702 1.0576 0.7321 0.347 Uiso 0.33 1 d PR . .
H12L H 0.6896 1.0961 0.7430 0.347 Uiso 0.33 1 d PR . .
C124 C 0.6602(2) 1.09679(16) 0.69194(14) 0.258(5) Uiso 0.33 1 d PDU . .
H12M H 0.6496 1.0772 0.6761 0.309 Uiso 0.33 1 d PR . .
H12N H 0.6837 1.1051 0.6810 0.309 Uiso 0.33 1 d PR . .
C125 C 0.63925(17) 1.13287(15) 0.69547(18) 0.275(5) Uiso 0.33 1 d PDU . .
H12O H 0.6279 1.1397 0.6716 0.330 Uiso 0.33 1 d PR . .
H12P H 0.6508 1.1548 0.7070 0.330 Uiso 0.33 1 d PR . .
C126 C 0.61046(16) 1.1162(2) 0.72136(17) 0.271(5) Uiso 0.33 1 d PDU . .
H12Q H 0.5924 1.1339 0.7316 0.325 Uiso 0.33 1 d PR . .
H12R H 0.5971 1.0962 0.7085 0.325 Uiso 0.33 1 d PR . .
O1W O 0.41879(9) 1.34892(9) 1.39666(9) 0.1611(14) 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'
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'
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'
F F 0.0171 0.0103 '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
S3 Ag1 S1 122.12(5) 3_657 .
S3 Ag1 S3 108.58(7) 3_657 11_477
S1 Ag1 S3 124.97(5) . 11_477
S3 Ag1 Ag3 101.96(4) 3_657 .
S1 Ag1 Ag3 51.77(4) . .
S3 Ag1 Ag3 100.50(4) 11_477 .
S1 Ag3 S1 119.999(2) 5_465 9_456
S1 Ag3 S1 119.999(3) 5_465 .
S1 Ag3 S1 119.999(1) 9_456 .
S1 Ag3 Ag1 51.20(4) 5_465 5_465
S1 Ag3 Ag1 109.00(4) 9_456 5_465
S1 Ag3 Ag1 107.09(4) . 5_465
S1 Ag3 Ag1 107.09(4) 5_465 9_456
S1 Ag3 Ag1 51.20(4) 9_456 9_456
S1 Ag3 Ag1 109.00(4) . 9_456
Ag1 Ag3 Ag1 65.48(2) 5_465 9_456
S1 Ag3 Ag1 109.00(4) 5_465 .
S1 Ag3 Ag1 107.09(4) 9_456 .
S1 Ag3 Ag1 51.20(4) . .
Ag1 Ag3 Ag1 65.48(2) 5_465 .
Ag1 Ag3 Ag1 65.48(2) 9_456 .
C11 S1 Ag1 108.78(18) . .
C11 S1 Ag3 109.05(18) . .
Ag1 S1 Ag3 77.04(5) . .
C31 S3 Ag1 106.46(15) . 3_647
C31 S3 Ag1 100.84(17) . 8_757
Ag1 S3 Ag1 84.58(5) 3_647 8_757
N32' C11 N12 116.7(6) . .
N32' C11 N11 42.7(4) . .
N12 C11 N11 113.9(5) . .
N32' C11 N31' 113.7(5) . .
N12 C11 N31' 38.5(4) . .
N11 C11 N31' 86.2(5) . .
N32' C11 S1 115.1(5) . .
N12 C11 S1 121.4(5) . .
N11 C11 S1 122.3(4) . .
N31' C11 S1 129.4(4) . .
C19 O11 C16 109.9(4) . .
C19 O11 C16' 108.0(4) . .
C16 O11 C16' 141.7(4) . .
C13 C12 N13 123.0(8) . .
N13 N12 C11 113.3(6) . .
N12 N13 C12 112.3(7) . .
C13 C14 C15 120.5(4) . .
C12 C13 C14 122.7(6) . .
C12 C13 C18 117.1(5) . .
C14 C13 C18 119.2(4) . .
C14 C15 C16 120.1(4) . .
C15 C16 C17 119.6(4) . .
C15 C16 O11 116.5(3) . .
C17 C16 O11 122.8(4) . .
C18 C17 C16 120.1(4) . .
C17 C18 C13 119.7(4) . .
C31 N12' N13' 109.4(6) . .
N12' N13' C12' 100.4(5) . .
C13' C12' N13' 108.6(5) . .
C12' C13' C18' 125.2(5) . .
C12' C13' C14' 115.0(4) . .
C18' C13' C14' 119.4(3) . .
C15' C14' C13' 119.8(3) . .
C14' C15' C16' 120.4(4) . .
C15' C16' C17' 119.8(4) . .
C15' C16' O11 103.0(3) . .
C17' C16' O11 135.9(4) . .
C18' C17' C16' 119.8(4) . .
C17' C18' C13' 120.5(4) . .
C19 N14 C19 139.3(4) . 8_757
O11 C19 N14 123.9(5) . .
O11 C19 N14 133.9(5) . 11_477
N14 C19 N14 98.3(4) . 11_477
N12' C31 N32 89.1(5) . .
N12' C31 N11' 122.7(5) . .
N32 C31 N11' 33.6(4) . .
N12' C31 N31 30.4(4) . .
N32 C31 N31 114.3(5) . .
N11' C31 N31 144.6(5) . .
N12' C31 S3 126.9(5) . .
N32 C31 S3 138.9(5) . .
N11' C31 S3 108.1(4) . .
N31 C31 S3 106.4(4) . .
C39 O31 C36' 125.1(5) . .
C39 O31 C36 99.0(4) . .
C36' O31 C36 133.4(4) . .
C31 N32 N33 146.8(7) . .
N32 N33 C32 126.2(7) . .
C33 C32 N33 107.9(6) . .
C32 C33 C38 130.6(5) . .
C32 C33 C34 108.5(5) . .
C38 C33 C34 118.7(4) . .
C35 C34 C33 119.7(4) . .
C36 C35 C34 120.4(4) . .
C35 C36 C37 119.6(4) . .
C35 C36 O31 111.9(3) . .
C37 C36 O31 127.8(4) . .
C38 C37 C36 119.6(4) . .
C37 C38 C33 120.5(4) . .
C11 N32' N33' 108.0(6) . .
C32' N33' N32' 129.7(6) . .
C33' C32' N33' 126.2(7) . .
C32' C33' C38' 129.7(5) . .
C32' C33' C34' 109.6(5) . .
C38' C33' C34' 119.7(4) . .
C35' C34' C33' 119.3(4) . .
C34' C35' C36' 120.0(4) . .
C37' C36' C35' 119.5(3) . .
C37' C36' O31 100.9(4) . .
C35' C36' O31 136.4(4) . .
C36' C37' C38' 119.9(4) . .
C37' C38' C33' 119.3(4) . .
O31 C39 N34 149.5(6) . .
O31 C39 N34 115.3(5) . 11_477
N34 C39 N34 95.1(4) . 11_477
C39 N34 C39 144.5(4) . 8_757
S2 Ag2 S2 119.970(3) 9_456 .
S2 Ag2 S2 119.970(3) 9_456 5_465
S2 Ag2 S2 119.970(3) . 5_465
S2 Ag2 Ag4 49.97(4) 9_456 9_456
S2 Ag2 Ag4 104.90(5) . 9_456
S2 Ag2 Ag4 110.20(5) 5_465 9_456
S2 Ag2 Ag4 110.20(5) 9_456 .
S2 Ag2 Ag4 49.97(4) . .
S2 Ag2 Ag4 104.90(5) 5_465 .
Ag4 Ag2 Ag4 66.34(2) 9_456 .
S2 Ag2 Ag4 104.90(5) 9_456 5_465
S2 Ag2 Ag4 110.20(5) . 5_465
S2 Ag2 Ag4 49.97(4) 5_465 5_465
Ag4 Ag2 Ag4 66.34(2) 9_456 5_465
Ag4 Ag2 Ag4 66.34(2) . 5_465
C21 S2 Ag2 96.12(18) . .
C21 S2 Ag4 102.97(18) . .
Ag2 S2 Ag4 80.13(6) . .
S4 Ag4 S4 101.71(8) . 9_456
S4 Ag4 S2 129.20(6) . .
S4 Ag4 S2 120.09(6) 9_456 .
S4 Ag4 Ag2 99.54(4) . .
S4 Ag4 Ag2 98.61(5) 9_456 .
S2 Ag4 Ag2 49.90(4) . .
C41 S4 Ag4 103.72(19) . .
C41 S4 Ag4 100.70(18) . 5_465
Ag4 S4 Ag4 90.76(6) . 5_465
C29 O21 C26 120.7(4) . .
N22 C21 N21 106.8(4) . .
N22 C21 S2 126.7(4) . .
N21 C21 S2 123.1(3) . .
N23 C22 C23 134.8(4) . .
C21 N22 N23 133.1(4) . .
C22 N23 N22 133.0(4) . .
C28 C23 C22 130.4(3) . .
C28 C23 C24 109.9(3) . .
C22 C23 C24 119.6(3) . .
C25 C24 C23 126.8(3) . .
C29 N24 C29 134.1(4) . 12_675
C26 C25 C24 112.0(3) . .
C27 C26 C25 128.1(4) . .
C27 C26 O21 121.2(3) . .
C25 C26 O21 110.7(3) . .
C28 C27 C26 111.7(3) . .
C27 C28 C23 130.4(4) . .
O21 C29 N24 126.8(4) . .
O21 C29 N24 127.1(4) . 6_467
N24 C29 N24 105.9(4) . 6_467
N42 C41 N41 129.2(5) . .
N42 C41 S4 118.0(4) . .
N41 C41 S4 108.5(5) . .
C49 O41 C46 129.5(4) . .
C41 N42 N43 102.4(5) . .
N43 C42 C43 133.0(6) . .
C42 N43 N42 112.2(5) . .
C44 C43 C48 119.5(2) . .
C44 C43 C42 115.9(3) . .
C48 C43 C42 123.5(3) . .
C45 C44 C43 119.6(2) . .
C49 N44 C49 131.7(4) . 6_467
C46 C45 C44 119.4(2) . .
O41 C46 C47 114.9(2) . .
O41 C46 C45 124.5(3) . .
C47 C46 C45 120.2(2) . .
C46 C47 C48 118.9(2) . .
C47 C48 C43 119.6(2) . .
O41 C49 N44 137.2(5) . .
O41 C49 N44 114.1(4) . 12_675
N44 C49 N44 108.2(4) . 12_675
O02 C101 O01 111.7(5) . .
O02 C101 C102 126.9(6) . .
O01 C101 C102 118.7(5) . .
F12' C102 F13' 113.25(4) . .
F12' C102 F11' 113.23(5) . .
F13' C102 F11' 99.82(12) . .
F12' C102 F11 166.14(5) . .
F13' C102 F11 64.81(5) . .
F11' C102 F11 55.55(3) . .
F12' C102 F13 53.01(4) . .
F13' C102 F13 99.81(12) . .
F11' C102 F13 65.73(4) . .
F11 C102 F13 113.20(4) . .
F12' C102 F12 75.23(5) . .
F13' C102 F12 62.18(12) . .
F11' C102 F12 161.90(5) . .
F11 C102 F12 113.19(4) . .
F13 C102 F12 113.18(4) . .
F12' C102 C101 95.4(3) . .
F13' C102 C101 135.7(3) . .
F11' C102 C101 98.6(2) . .
F11 C102 C101 94.5(2) . .
F13 C102 C101 124.5(3) . .
F12 C102 C101 96.3(2) . .
C03 N01 C04 117.4(5) . .
C01 C02 C03 150.3(2) . .
C02 C03 N01 112.9(4) . .
C03' N01' C04' 138.9(6) . .
C01' C02' C03' 164.8(3) . .
C02' C03' N01' 141.9(5) . .
C05 C06 C07 165.8(8) . .
C07 N02 C08 96.6(6) . .
C06 C07 N02 119.4(4) . .
C011 N03 C012 105.7(9) . .
C010 C009 C011 38.0(3) . .
C009 C010 C011 111.9(5) . .
C010 C011 N03 150.2(9) . .
C010 C011 C009 30.2(2) . .
N03 C011 C009 120.0(7) . .
C114 O111 C111 107.0(4) . .
O111 C111 C112 107.6(4) . .
C113 C112 C111 105.7(4) . .
C112 C113 C114 106.0(5) . .
O111 C114 C113 107.3(4) . .
C119 O113 C122 107.7(4) . .
C120 C119 O113 108.5(4) . .
C119 C120 C121 106.2(4) . .
C120 C121 C122 106.2(5) . .
O113 C122 C121 105.4(4) . .
C126 O114 C123 102.6(4) . .
O114 C123 C124 102.9(5) . .
C125 C124 C123 104.5(5) . .
C124 C125 C126 93.0(5) . .
C125 C126 O114 104.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 S3 2.4954(15) 3_657
Ag1 S1 2.5143(16) .
Ag1 S3 2.5586(16) 11_477
Ag1 Ag3 3.1441(8) .
Ag3 S1 2.5342(15) 5_465
Ag3 S1 2.5342(15) 9_456
Ag3 S1 2.5342(15) .
Ag3 Ag1 3.1441(8) 5_465
Ag3 Ag1 3.1441(8) 9_456
S1 C11 1.656(5) .
S3 C31 1.725(5) .
S3 Ag1 2.4954(15) 3_647
S3 Ag1 2.5586(16) 8_757
C11 N32' 1.318(9) .
C11 N12 1.318(8) .
C11 N11 1.598(8) .
C11 N31' 1.616(8) .
O11 C19 1.124(6) .
O11 C16 1.527(5) .
O11 C16' 1.541(5) .
C12 C13 1.318(11) .
C12 N13 1.349(12) .
N12 N13 1.299(10) .
C14 C13 1.379(5) .
C14 C15 1.382(5) .
C13 C18 1.408(6) .
C15 C16 1.389(6) .
C16 C17 1.391(5) .
C17 C18 1.378(6) .
N11' C31 1.341(8) .
N12' C31 1.179(7) .
N12' N13' 1.469(9) .
N13' C12' 1.861(10) .
C12' C13' 1.364(8) .
C13' C18' 1.394(5) .
C13' C14' 1.400(6) .
C14' C15' 1.383(5) .
C15' C16' 1.387(5) .
C16' C17' 1.396(6) .
C17' C18' 1.382(5) .
N14 C19 1.416(6) .
N14 C19 1.536(6) 8_757
C19 N14 1.536(6) 11_477
C31 N32 1.337(8) .
C31 N31 1.563(8) .
O31 C39 1.089(6) .
O31 C36' 1.457(6) .
O31 C36 1.585(6) .
N32 N33 1.303(9) .
N33 C32 1.316(10) .
C32 C33 1.245(8) .
C33 C38 1.387(6) .
C33 C34 1.389(5) .
C34 C35 1.386(6) .
C35 C36 1.378(6) .
C36 C37 1.391(5) .
C37 C38 1.378(5) .
N32' N33' 1.670(11) .
N33' C32' 1.635(11) .
C32' C33' 1.246(8) .
C33' C38' 1.400(6) .
C33' C34' 1.401(5) .
C34' C35' 1.385(6) .
C35' C36' 1.387(5) .
C36' C37' 1.386(5) .
C37' C38' 1.394(5) .
C39 N34 1.424(6) .
C39 N34 1.572(7) 11_477
N34 C39 1.572(7) 8_757
Ag2 S2 2.5145(16) 9_456
Ag2 S2 2.5145(16) .
Ag2 S2 2.5145(16) 5_465
Ag2 Ag4 3.2387(9) 9_456
Ag2 Ag4 3.2387(9) .
Ag2 Ag4 3.2387(9) 5_465
S2 C21 1.630(5) .
S2 Ag4 2.5171(18) .
Ag4 S4 2.468(2) .
Ag4 S4 2.5110(17) 9_456
S4 C41 1.851(7) .
S4 Ag4 2.5110(17) 5_465
O21 C29 1.168(5) .
O21 C26 1.411(5) .
N21 C21 1.446(6) .
C21 N22 1.272(5) .
C22 N23 1.217(4) .
C22 C23 1.363(5) .
N22 N23 1.285(4) .
C23 C28 1.360(5) .
C23 C24 1.408(4) .
C24 C25 1.363(5) .
N24 C29 1.317(5) .
N24 C29 1.581(5) 12_675
C25 C26 1.355(5) .
C26 C27 1.353(5) .
C27 C28 1.333(5) .
C29 N24 1.581(5) 6_467
N41 C41 1.372(6) .
C41 N42 1.259(8) .
O41 C49 1.074(5) .
O41 C46 1.324(4) .
N42 N43 1.312(6) .
C42 N43 1.213(7) .
C42 C43 1.504(6) .
C43 C44 1.388(3) .
C43 C48 1.391(3) .
C44 C45 1.382(3) .
N44 C49 1.392(6) .
N44 C49 1.649(6) 6_467
C45 C46 1.381(3) .
C46 C47 1.380(3) .
C47 C48 1.385(3) .
C49 N44 1.649(6) 12_675
O01 C101 1.459(9) .
O02 C101 1.128(8) .
F11 C102 1.3143(4) .
F12 C102 1.3144(5) .
F13 C102 1.3143(5) .
F11' C102 1.3142(5) .
F12' C102 1.3140(4) .
F13' C102 1.3141(6) .
C101 C102 1.480(5) .
N01 C03 1.509(6) .
N01 C04 1.621(6) .
C02 C01 1.1008(10) .
C02 C03 1.334(5) .
N01' C03' 1.494(6) .
N01' C04' 1.628(7) .
C01' C02' 1.1002(10) .
C02' C03' 1.369(5) .
C06 C05 1.1000(10) .
C06 C07 1.345(5) .
N02 C07 1.495(5) .
N02 C08 1.618(7) .
N03 C011 1.507(7) .
N03 C012 1.629(8) .
C009 C010 1.1001(10) .
C009 C011 2.032(7) .
C010 C011 1.348(4) .
O111 C114 1.462(6) .
O111 C111 1.464(7) .
C111 C112 1.488(6) .
C112 C113 1.461(6) .
C113 C114 1.469(7) .
O113 C119 1.457(6) .
O113 C122 1.464(6) .
C119 C120 1.450(6) .
C120 C121 1.479(7) .
C121 C122 1.480(6) .
O114 C126 1.485(7) .
O114 C123 1.486(7) .
C123 C124 1.488(7) .
C124 C125 1.473(7) .
C125 C126 1.483(8) .
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 -0.005 -0.011 -0.005 21823 6296 ' '
2 0.106 0.056 0.444 7 0 ' '
3 0.556 0.056 0.894 7 0 ' '
4 0.444 0.106 0.056 7 0 ' '
5 0.944 0.394 0.944 7 0 ' '
6 0.056 0.444 0.106 7 0 ' '
7 0.606 0.444 0.556 7 0 ' '
8 0.894 0.556 0.056 7 0 ' '
9 0.444 0.556 0.606 7 0 ' '
10 0.556 0.606 0.444 7 0 ' '
11 0.056 0.894 0.556 7 0 ' '
12 0.944 0.944 0.394 7 0 ' '
13 0.394 0.944 0.944 7 0 ' '
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{7bc476b0-e7ce-48db-b03d-9d15ac012ba3} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{7bc476b0-e7ce-48db-b03d-9d15ac012ba3} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
EX
