#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:23:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180260 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/46/7114602.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_7114602
loop_
_publ_author_name
'Asif Noor'
'Warrick K. C. Lo'
'Stephen C. Moratti'
'James D. Crowley'
_publ_section_title
;
 CuAAC 'click' active-template synthesis of functionalised [2]rotaxanes
 using small exo-substituted macrocycles: how small is too small?
;
_journal_name_full               Chem.Commun.
_journal_page_first              7044
_journal_paper_doi               10.1039/C4CC03077J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C124 H116 Ag2 F6 N8 O18 S2'
_chemical_formula_weight         2400.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.091(2)
_cell_angle_beta                 101.907(2)
_cell_angle_gamma                98.189(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7502(4)
_cell_length_b                   15.4683(5)
_cell_length_c                   17.5738(3)
_cell_measurement_reflns_used    22014
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      76.1130
_cell_measurement_theta_min      4.1560
_cell_volume                     2896.75(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 10.3449
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34617
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         76.91
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         36632
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
Disordered solvent methanol molecule that could not be appropriately modeled.
;
_refine_diff_density_max         1.241
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         12033
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0591
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1498P)²+3.0028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                11299
_reflns_number_total             12033
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cc03077j2.cif
_cod_data_source_block           sr1ag_2
_cod_original_cell_volume        2896.75(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1091(4) 0.6995(3) 0.9675(2) 0.0471(8) Uani 1 1 d . . .
C2 C 0.1146(5) 0.6063(3) 0.9507(3) 0.0683(12) Uani 1 1 d . . .
H2 H 0.1884 0.5896 0.9660 0.082 Uiso 1 1 calc R . .
C3 C 0.0106(6) 0.5386(3) 0.9114(4) 0.0794(16) Uani 1 1 d . . .
H3 H 0.0115 0.4748 0.9018 0.095 Uiso 1 1 calc R . .
C4 C -0.0944(5) 0.5638(3) 0.8861(3) 0.0671(12) Uani 1 1 d . . .
H4 H -0.1660 0.5176 0.8572 0.081 Uiso 1 1 calc R . .
C5 C -0.0944(4) 0.6576(2) 0.9033(2) 0.0488(8) Uani 1 1 d . . .
C6 C -0.2041(3) 0.6908(3) 0.8766(3) 0.0551(9) Uani 1 1 d . . .
H6A H -0.2712 0.6369 0.8429 0.066 Uiso 1 1 calc R . .
H6B H -0.2270 0.7279 0.9258 0.066 Uiso 1 1 calc R . .
C7 C -0.2781(3) 0.7819(4) 0.7978(3) 0.0654(11) Uani 1 1 d . . .
H7A H -0.2970 0.8275 0.8445 0.078 Uiso 1 1 calc R . .
H7B H -0.3492 0.7301 0.7686 0.078 Uiso 1 1 calc R . .
C8 C -0.2460(3) 0.8279(4) 0.7392(3) 0.0652(12) Uani 1 1 d . . .
C9 C -0.2335(4) 0.9245(4) 0.7609(4) 0.0760(15) Uani 1 1 d . . .
H9 H -0.2464 0.9590 0.8123 0.091 Uiso 1 1 calc R . .
C10 C -0.2034(4) 0.9709(5) 0.7108(5) 0.086(2) Uani 1 1 d . . .
H10 H -0.1967 1.0365 0.7272 0.103 Uiso 1 1 calc R . .
C11 C -0.1827(4) 0.9226(6) 0.6363(5) 0.100(3) Uani 1 1 d . . .
C12 C -0.1944(5) 0.8228(5) 0.6117(4) 0.093(2) Uani 1 1 d . . .
H12 H -0.1800 0.7884 0.5609 0.111 Uiso 1 1 calc R . .
C13 C -0.2271(4) 0.7782(4) 0.6642(3) 0.0708(13) Uani 1 1 d . . .
H13 H -0.2367 0.7124 0.6483 0.085 Uiso 1 1 calc R . .
C14 C -0.1474(5) 0.9719(7) 0.5799(5) 0.135(4) Uani 1 1 d . . .
H14A H -0.1545 0.9253 0.5248 0.162 Uiso 1 1 calc R . .
H14B H -0.2022 1.0134 0.5721 0.162 Uiso 1 1 calc R . .
C15 C 0.0656(5) 0.9851(5) 0.5983(3) 0.084(2) Uani 1 1 d . . .
C16 C 0.1791(4) 1.0379(4) 0.6469(2) 0.0620(12) Uani 1 1 d . . .
H16 H 0.1881 1.0990 0.6852 0.074 Uiso 1 1 calc R . .
C17 C 0.2767(4) 1.0009(3) 0.6389(2) 0.0616(12) Uani 1 1 d . . .
C18 C 0.2683(6) 0.9146(4) 0.5797(3) 0.0791(16) Uani 1 1 d . . .
H18 H 0.3365 0.8898 0.5730 0.095 Uiso 1 1 calc R . .
C19 C 0.1512(9) 0.8654(5) 0.5295(3) 0.111(3) Uani 1 1 d . . .
C20 C 0.0512(6) 0.8996(5) 0.5408(3) 0.100(3) Uani 1 1 d . . .
H20 H -0.0262 0.8638 0.5088 0.120 Uiso 1 1 calc R . .
C21 C 0.1143(11) 0.7631(14) 0.4471(10) 0.216(9) Uani 1 1 d . . .
H21A H 0.0656 0.7120 0.4569 0.259 Uiso 1 1 calc R . .
H21B H 0.0734 0.7698 0.3946 0.259 Uiso 1 1 calc R . .
C22 C 0.4703(4) 1.0133(3) 0.7240(3) 0.0608(10) Uani 1 1 d . . .
H22A H 0.5493 1.0572 0.7469 0.073 Uiso 1 1 calc R . .
H22B H 0.4770 0.9585 0.6788 0.073 Uiso 1 1 calc R . .
C23 C 0.4378(3) 0.9815(3) 0.7920(2) 0.0473(8) Uani 1 1 d . . .
C24 C 0.4736(3) 0.9043(3) 0.8055(3) 0.0533(9) Uani 1 1 d . . .
H24 H 0.5162 0.8703 0.7707 0.064 Uiso 1 1 calc R . .
C25 C 0.4479(3) 0.8760(3) 0.8696(3) 0.0512(8) Uani 1 1 d . . .
H25 H 0.4749 0.8241 0.8787 0.061 Uiso 1 1 calc R . .
C26 C 0.3831(3) 0.9232(3) 0.9200(2) 0.0474(8) Uani 1 1 d . . .
C27 C 0.3476(3) 1.0006(2) 0.9066(2) 0.0450(7) Uani 1 1 d . . .
H27 H 0.3043 1.0342 0.9411 0.054 Uiso 1 1 calc R . .
C28 C 0.3747(3) 1.0295(2) 0.8435(2) 0.0443(7) Uani 1 1 d . . .
H28 H 0.3497 1.0826 0.8356 0.053 Uiso 1 1 calc R . .
C29 C 0.3501(4) 0.8902(3) 0.9863(2) 0.0569(10) Uani 1 1 d . . .
H29A H 0.4192 0.8725 1.0159 0.068 Uiso 1 1 calc R . .
H29B H 0.3286 0.9411 1.0272 0.068 Uiso 1 1 calc R . .
C30 C 0.2176(4) 0.7771(3) 1.0098(2) 0.0529(9) Uani 1 1 d . . .
H30A H 0.2003 0.8278 1.0533 0.063 Uiso 1 1 calc R . .
H30B H 0.2836 0.7540 1.0364 0.063 Uiso 1 1 calc R . .
C49 C 0.1593(3) 0.6864(2) 0.71730(18) 0.0392(6) Uani 1 1 d . . .
H49 H 0.1735 0.6770 0.7720 0.047 Uiso 1 1 calc R . .
C50 C 0.0420(3) 0.6199(2) 0.6629(2) 0.0507(8) Uani 1 1 d . . .
C51 C -0.0044(5) 0.6196(4) 0.5832(3) 0.0750(14) Uani 1 1 d . . .
H51 H 0.0380 0.6598 0.5623 0.090 Uiso 1 1 calc R . .
C52 C -0.1128(6) 0.5604(6) 0.5346(5) 0.121(3) Uani 1 1 d . . .
H52 H -0.1444 0.5616 0.4807 0.145 Uiso 1 1 calc R . .
C53 C -0.1747(7) 0.5009(6) 0.5620(8) 0.160(6) Uani 1 1 d . . .
H53 H -0.2495 0.4614 0.5284 0.192 Uiso 1 1 calc R . .
C54 C -0.1272(8) 0.4992(5) 0.6383(9) 0.139(4) Uani 1 1 d . . .
H54 H -0.1685 0.4560 0.6571 0.167 Uiso 1 1 calc R . .
C55 C -0.0193(5) 0.5588(4) 0.6907(5) 0.0853(17) Uani 1 1 d . . .
H55 H 0.0109 0.5570 0.7446 0.102 Uiso 1 1 calc R . .
C56 C 0.2639(3) 0.6622(2) 0.6824(2) 0.0459(7) Uani 1 1 d . . .
C57 C 0.3161(5) 0.7105(3) 0.6396(4) 0.0743(14) Uani 1 1 d . . .
H57 H 0.2855 0.7608 0.6296 0.089 Uiso 1 1 calc R . .
C58 C 0.4140(6) 0.6859(4) 0.6107(4) 0.092(2) Uani 1 1 d . . .
H58 H 0.4506 0.7211 0.5831 0.110 Uiso 1 1 calc R . .
C59 C 0.4570(4) 0.6126(4) 0.6218(4) 0.0853(18) Uani 1 1 d . . .
H59 H 0.5220 0.5956 0.6008 0.102 Uiso 1 1 calc R . .
C60 C 0.4052(5) 0.5623(5) 0.6642(4) 0.0831(15) Uani 1 1 d . . .
H60 H 0.4350 0.5111 0.6727 0.100 Uiso 1 1 calc R . .
C61 C 0.3100(4) 0.5877(4) 0.6940(3) 0.0654(11) Uani 1 1 d . . .
H61 H 0.2752 0.5535 0.7231 0.079 Uiso 1 1 calc R . .
C47 C 0.0612(3) 0.8084(2) 0.78710(18) 0.0356(6) Uani 1 1 d . . .
H47A H -0.0200 0.7735 0.7527 0.043 Uiso 1 1 calc R . .
H47B H 0.0814 0.7855 0.8339 0.043 Uiso 1 1 calc R . .
N4 N 0.0615(2) 0.90806(17) 0.82028(15) 0.0323(5) Uani 1 1 d . . .
C46 C -0.0805(3) 1.0257(2) 1.21304(18) 0.0345(6) Uani 1 1 d . . .
H46 H -0.0974 1.0334 1.2650 0.041 Uiso 1 1 calc R . .
C44 C -0.0862(3) 0.8479(2) 1.1570(2) 0.0400(7) Uani 1 1 d . . .
H44A H -0.0264 0.8171 1.1336 0.048 Uiso 1 1 calc R . .
H44B H -0.0763 0.8480 1.2144 0.048 Uiso 1 1 calc R . .
O94 O -0.20483(19) 0.79957(15) 1.10673(16) 0.0414(5) Uani 1 1 d . . .
C31 C -0.2276(3) 0.7023(2) 1.0967(2) 0.0427(7) Uani 1 1 d . . .
H31 H -0.1596 0.6763 1.0800 0.051 Uiso 1 1 calc R . .
C32 C -0.3394(3) 0.6540(2) 1.0267(2) 0.0431(7) Uani 1 1 d . . .
C37 C -0.4295(3) 0.6991(2) 1.0069(2) 0.0483(8) Uani 1 1 d . . .
H37 H -0.4216 0.7630 1.0381 0.058 Uiso 1 1 calc R . .
C36 C -0.5308(4) 0.6514(3) 0.9420(3) 0.0551(9) Uani 1 1 d . . .
H36 H -0.5916 0.6829 0.9290 0.066 Uiso 1 1 calc R . .
C35 C -0.5438(4) 0.5583(3) 0.8964(3) 0.0582(10) Uani 1 1 d . . .
H35 H -0.6135 0.5258 0.8524 0.070 Uiso 1 1 calc R . .
C34 C -0.4551(4) 0.5131(3) 0.9149(3) 0.0584(10) Uani 1 1 d . . .
H34 H -0.4636 0.4491 0.8835 0.070 Uiso 1 1 calc R . .
C33 C -0.3531(4) 0.5605(2) 0.9795(3) 0.0507(8) Uani 1 1 d . . .
H33 H -0.2920 0.5288 0.9915 0.061 Uiso 1 1 calc R . .
C38 C -0.2358(3) 0.6894(2) 1.1784(2) 0.0469(8) Uani 1 1 d . . .
C39 C -0.1516(4) 0.6520(3) 1.2181(3) 0.0572(10) Uani 1 1 d . . .
H39 H -0.0896 0.6336 1.1940 0.069 Uiso 1 1 calc R . .
C40 C -0.1573(5) 0.6411(4) 1.2935(3) 0.0736(14) Uani 1 1 d . . .
H40 H -0.1002 0.6148 1.3201 0.088 Uiso 1 1 calc R . .
C41 C -0.2451(5) 0.6684(4) 1.3283(3) 0.0761(15) Uani 1 1 d . . .
H41 H -0.2487 0.6614 1.3796 0.091 Uiso 1 1 calc R . .
C42 C -0.3292(5) 0.7062(4) 1.2902(3) 0.0721(13) Uani 1 1 d . . .
H42 H -0.3898 0.7259 1.3154 0.086 Uiso 1 1 calc R . .
C43 C -0.3242(4) 0.7154(3) 1.2142(3) 0.0592(10) Uani 1 1 d . . .
H43 H -0.3831 0.7400 1.1870 0.071 Uiso 1 1 calc R . .
C62 C 0.3286(3) 0.6951(3) 0.2023(3) 0.0528(19) Uani 0.50 1 d PDU A 1
N1 N 0.0057(3) 0.72392(18) 0.94579(17) 0.0407(6) Uani 1 1 d . . .
N3 N 0.0413(2) 0.94468(17) 0.89507(15) 0.0343(5) Uani 1 1 d . . .
N2 N -0.0462(2) 0.96532(17) 1.09136(16) 0.0358(5) Uani 1 1 d . . .
C45 C -0.0706(3) 0.9445(2) 1.15672(19) 0.0356(6) Uani 1 1 d . . .
C48 C 0.1491(3) 0.7888(2) 0.73496(18) 0.0371(6) Uani 1 1 d . . .
H48A H 0.2281 0.8312 0.7652 0.045 Uiso 1 1 calc R . .
H48B H 0.1209 0.7992 0.6821 0.045 Uiso 1 1 calc R . .
O95 O 0.2514(2) 0.81146(18) 0.94919(14) 0.0459(5) Uani 1 1 d . . .
O96 O 0.3853(3) 1.0576(2) 0.69025(18) 0.0570(7) Uani 1 1 d . . .
O97 O 0.2244(8) 0.7529(4) 0.4492(4) 0.152(3) Uani 1 1 d . . .
H97 H 0.2567 0.7881 0.4280 0.229 Uiso 1 1 calc R . .
O98 O -0.0258(3) 1.0266(4) 0.6149(3) 0.1047(18) Uani 1 1 d . . .
O99 O -0.1785(2) 0.74675(19) 0.82886(17) 0.0495(6) Uani 1 1 d . . .
F1 F 0.4105(5) 0.7631(4) 0.2011(5) 0.104(2) Uani 0.50 1 d PDU A 1
F2 F 0.3804(7) 0.6559(5) 0.2534(4) 0.128(3) Uani 0.50 1 d PDU A 1
F3 F 0.2911(6) 0.6312(4) 0.1263(3) 0.0864(18) Uani 0.50 1 d PDU A 1
S1 S 0.2012(3) 0.7373(2) 0.2312(2) 0.0609(8) Uani 0.50 1 d PD A 1
Ag1 Ag -0.00780(2) 0.871921(13) 0.982102(13) 0.04033(11) Uani 1 1 d . . .
O1 O 0.1514(7) 0.7693(5) 0.1658(3) 0.107(3) Uani 0.50 1 d PDU A 1
O2 O 0.2552(7) 0.8103(4) 0.3105(3) 0.091(2) Uani 0.50 1 d PDU A 1
O3 O 0.1266(7) 0.6573(4) 0.2350(5) 0.128(4) Uani 0.50 1 d PDU A 1
S2 S 0.1856(3) 0.7576(2) 0.2147(2) 0.0704(10) Uani 0.50 1 d PD B 2
O6 O 0.1044(5) 0.6813(3) 0.1464(3) 0.078(2) Uani 0.50 1 d PDU B 2
F6 F 0.4058(5) 0.7747(5) 0.2948(4) 0.113(3) Uani 0.50 1 d PDU B 2
O4 O 0.2231(6) 0.8383(3) 0.1939(4) 0.0780(19) Uani 0.50 1 d PDU B 2
O5 O 0.1511(8) 0.7789(5) 0.2913(3) 0.117(3) Uani 0.50 1 d PDU B 2
F4 F 0.3624(8) 0.6976(7) 0.1638(4) 0.128(3) Uani 0.50 1 d PDU B 2
F5 F 0.3011(8) 0.6342(4) 0.2453(5) 0.136(4) Uani 0.50 1 d PDU B 2
C63 C 0.3208(3) 0.7136(4) 0.2306(3) 0.072(3) Uani 0.50 1 d PDU B 2
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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'
Ag Ag 0.1306 4.2820 '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
N1 C1 C2 121.3(4) .
N1 C1 C30 116.7(3) .
C2 C1 C30 122.0(4) .
C3 C2 C1 118.7(5) .
C4 C3 C2 119.7(4) .
C3 C4 C5 119.1(5) .
N1 C5 C4 121.2(4) .
N1 C5 C6 116.4(3) .
C4 C5 C6 122.5(4) .
O99 C6 C5 107.9(3) .
O99 C7 C8 108.5(3) .
C13 C8 C9 118.6(5) .
C13 C8 C7 122.2(5) .
C9 C8 C7 119.3(5) .
C10 C9 C8 122.3(7) .
C9 C10 C11 120.0(6) .
C10 C11 C12 119.4(5) .
C10 C11 C14 121.4(8) .
C12 C11 C14 119.2(8) .
C13 C12 C11 118.6(7) .
C8 C13 C12 121.1(6) .
O98 C14 C11 110.8(4) .
C20 C15 O98 124.3(5) .
C20 C15 C16 121.2(7) .
O98 C15 C16 114.4(6) .
C17 C16 C15 119.4(5) .
C16 C17 O96 115.5(4) .
C16 C17 C18 122.0(5) .
O96 C17 C18 122.4(5) .
C17 C18 C19 116.1(7) .
C20 C19 C18 122.2(7) .
C20 C19 C21 111.0(7) .
C18 C19 C21 126.7(9) .
C15 C20 C19 118.8(5) .
O97 C21 C19 96.5(12) .
O96 C22 C23 112.9(3) .
C28 C23 C24 118.2(4) .
C28 C23 C22 121.5(4) .
C24 C23 C22 120.3(4) .
C25 C24 C23 121.1(4) .
C24 C25 C26 120.5(4) .
C27 C26 C25 118.3(4) .
C27 C26 C29 121.0(4) .
C25 C26 C29 120.7(4) .
C26 C27 C28 121.1(4) .
C23 C28 C27 120.8(3) .
O95 C29 C26 109.7(3) .
O95 C30 C1 108.6(3) .
C50 C49 C56 111.6(3) .
C50 C49 C48 110.8(3) .
C56 C49 C48 114.3(3) .
C55 C50 C51 118.9(5) .
C55 C50 C49 121.1(5) .
C51 C50 C49 120.0(4) .
C52 C51 C50 119.9(7) .
C53 C52 C51 121.6(9) .
C54 C53 C52 118.2(6) .
C53 C54 C55 122.5(9) .
C50 C55 C54 118.8(8) .
C57 C56 C61 117.8(4) .
C57 C56 C49 123.4(4) .
C61 C56 C49 118.8(4) .
C56 C57 C58 120.5(5) .
C59 C58 C57 121.0(6) .
C58 C59 C60 119.6(5) .
C59 C60 C61 119.5(6) .
C60 C61 C56 121.7(5) .
N4 C47 C48 112.6(2) .
C46 N4 N3 110.4(3) 2_577
C46 N4 C47 129.6(3) 2_577
N3 N4 C47 120.0(2) .
N4 C46 C45 106.1(3) 2_577
O94 C44 C45 106.6(2) .
C31 O94 C44 111.9(2) .
O94 C31 C32 107.4(3) .
O94 C31 C38 110.8(3) .
C32 C31 C38 113.4(3) .
C37 C32 C33 118.3(3) .
C37 C32 C31 122.8(3) .
C33 C32 C31 118.9(3) .
C36 C37 C32 120.5(4) .
C35 C36 C37 120.4(4) .
C34 C35 C36 119.7(4) .
C35 C34 C33 120.2(4) .
C34 C33 C32 120.8(4) .
C43 C38 C39 118.8(4) .
C43 C38 C31 121.1(3) .
C39 C38 C31 120.1(4) .
C38 C39 C40 120.5(5) .
C41 C40 C39 119.6(4) .
C40 C41 C42 121.0(5) .
C41 C42 C43 119.3(5) .
C38 C43 C42 120.9(4) .
F2 C62 F1 108.15(17) .
F2 C62 F3 108.01(17) .
F1 C62 F3 107.88(17) .
F2 C62 S1 112.1(4) .
F1 C62 S1 111.9(4) .
F3 C62 S1 108.7(3) .
C1 N1 C5 119.9(3) .
C1 N1 Ag1 121.8(2) .
C5 N1 Ag1 118.3(2) .
N2 N3 N4 106.8(2) 2_577
N2 N3 Ag1 123.73(19) 2_577
N4 N3 Ag1 129.28(19) .
N3 N2 C45 109.6(2) 2_577
N3 N2 Ag1 122.96(19) 2_577
C45 N2 Ag1 127.3(2) .
N2 C45 C46 107.1(3) .
N2 C45 C44 121.4(3) .
C46 C45 C44 131.5(3) .
C47 C48 C49 108.3(2) .
C30 O95 C29 111.6(3) .
C17 O96 C22 117.0(4) .
C15 O98 C14 119.1(7) .
C6 O99 C7 113.5(3) .
O1 S1 O3 114.88(17) .
O1 S1 O2 114.43(17) .
O3 S1 O2 114.27(17) .
O1 S1 C62 104.0(4) .
O3 S1 C62 104.4(4) .
O2 S1 C62 102.8(4) .
N2 Ag1 N1 132.11(10) .
N2 Ag1 N3 113.30(9) .
N1 Ag1 N3 114.39(9) .
O5 S2 O6 114.53(17) .
O5 S2 O4 114.11(17) .
O6 S2 O4 113.95(17) .
O5 S2 C63 107.0(4) .
O6 S2 C63 102.6(3) .
O4 S2 C63 102.8(3) .
F5 C63 F6 107.74(17) .
F5 C63 F4 107.98(17) .
F6 C63 F4 107.89(17) .
F5 C63 S2 111.5(4) .
F6 C63 S2 111.0(4) .
F4 C63 S2 110.6(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.338(5) .
C1 C2 1.393(5) .
C1 C30 1.496(6) .
C2 C3 1.380(8) .
C3 C4 1.375(8) .
C4 C5 1.386(5) .
C5 N1 1.346(5) .
C5 C6 1.495(6) .
C6 O99 1.423(4) .
C7 O99 1.437(5) .
C7 C8 1.501(6) .
C8 C13 1.385(8) .
C8 C9 1.400(8) .
C9 C10 1.365(9) .
C10 C11 1.382(11) .
C11 C12 1.446(11) .
C11 C14 1.512(7) .
C12 C13 1.393(7) .
C14 O98 1.451(6) .
C15 C20 1.354(11) .
C15 O98 1.364(9) .
C15 C16 1.401(6) .
C16 C17 1.367(8) .
C17 O96 1.388(5) .
C17 C18 1.390(8) .
C18 C19 1.426(9) .
C19 C20 1.381(12) .
C19 C21 1.71(2) .
C21 O97 1.320(13) .
C22 O96 1.422(6) .
C22 C23 1.522(6) .
C23 C28 1.393(5) .
C23 C24 1.392(6) .
C24 C25 1.400(6) .
C25 C26 1.391(6) .
C26 C27 1.391(5) .
C26 C29 1.506(6) .
C27 C28 1.394(5) .
C29 O95 1.430(4) .
C30 O95 1.428(5) .
C49 C50 1.521(4) .
C49 C56 1.525(5) .
C49 C48 1.543(4) .
C50 C55 1.375(7) .
C50 C51 1.392(7) .
C51 C52 1.387(7) .
C52 C53 1.356(17) .
C53 C54 1.353(18) .
C54 C55 1.400(11) .
C56 C57 1.382(6) .
C56 C61 1.394(6) .
C57 C58 1.404(8) .
C58 C59 1.357(10) .
C59 C60 1.394(10) .
C60 C61 1.385(7) .
C47 N4 1.469(4) .
C47 C48 1.518(5) .
N4 C46 1.343(4) 2_577
N4 N3 1.345(4) .
C46 N4 1.343(4) 2_577
C46 C45 1.374(5) .
C44 O94 1.438(4) .
C44 C45 1.481(4) .
O94 C31 1.438(4) .
C31 C32 1.510(5) .
C31 C38 1.528(5) .
C32 C37 1.392(5) .
C32 C33 1.393(5) .
C37 C36 1.389(5) .
C36 C35 1.382(6) .
C35 C34 1.375(7) .
C34 C33 1.390(6) .
C38 C43 1.367(6) .
C38 C39 1.390(5) .
C39 C40 1.400(7) .
C40 C41 1.356(9) .
C41 C42 1.378(8) .
C42 C43 1.400(7) .
C62 F2 1.3289(10) .
C62 F1 1.3290(10) .
C62 F3 1.3294(10) .
C62 S1 1.8191(10) .
N1 Ag1 2.216(3) .
N3 N2 1.328(3) 2_577
N3 Ag1 2.278(2) .
N2 N3 1.328(3) 2_577
N2 C45 1.358(4) .
N2 Ag1 2.191(3) .
S1 O1 1.4381(10) .
S1 O3 1.4386(10) .
S1 O2 1.4409(10) .
S2 O5 1.4397(10) .
S2 O6 1.4400(10) .
S2 O4 1.4411(10) .
S2 C63 1.8195(10) .
F6 C63 1.3298(11) .
F4 C63 1.3299(10) .
F5 C63 1.3297(10) .
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 0.500 0.000 0.500 229 33 ' '
