#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:52:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180360 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/29/7202904.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_7202904
loop_
_publ_author_name
'Giraud, Marion'
'Léaustic, Anne'
'Guillot, Régis'
'Yu, Pei'
'Lacroix, Pascal G.'
'Nakatani, Keitaro'
'Pansu, Robert'
'Maurel, François'
_publ_section_title
;
 Dithiazolylethene-based molecular switches for nonlinear optical
 properties and fluorescence: synthesis, crystal structure and ligating
 properties
;
_journal_issue                   41
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4414
_journal_paper_doi               10.1039/b704806h
_journal_volume                  17
_journal_year                    2007
_chemical_formula_moiety         'C51 H32 Ag F15 N8 O9 S5'
_chemical_formula_sum            'C51 H32 Ag F15 N8 O9 S5'
_chemical_formula_weight         1454.02
_chemical_name_common
;
Ag (1-(5-ethoxy-2-(4-nitrophenyl)thiazoyl)-2-(4-methyl-2-(2-
pyridyl)thiazoyl) perfluorocyclopentene)2 (CF3SO3)2
;
_chemical_name_systematic
;Ag [1-[5-ethoxy-2-(4-nitrophenyl)thiazoyl]-2-[4-methyl-2-(2-pyridyl)thiazoyl]
perfluorocyclopentene]2 (CF3SO3)2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.
_cell_angle_beta                 114.662(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.685(5)
_cell_length_b                   14.069(5)
_cell_length_c                   16.562(5)
_cell_measurement_reflns_used    5635
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      33.64
_cell_measurement_theta_min      2.90
_cell_volume                     5439(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.84
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+16.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                7529
_reflns_number_total             9676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704806h.txt
_cod_data_source_block           Ag(2a)2.CF3SO3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7202904
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.0000 0.083151(14) 0.7500 0.02394(5) Uani 1 2 d S . .
S2 S 0.04792(2) 0.21174(3) 0.52589(3) 0.02276(9) Uani 1 1 d . . .
S1 S 0.06105(2) 0.60690(3) 0.59683(3) 0.02091(9) Uani 1 1 d . . .
F5 F 0.22489(6) 0.16470(9) 0.69949(9) 0.0334(3) Uani 1 1 d . . .
F6 F 0.24548(5) 0.47679(9) 0.68412(9) 0.0296(3) Uani 1 1 d . . .
F7 F 0.20078(6) 0.19133(10) 0.55909(9) 0.0336(3) Uani 1 1 d . . .
C8 C 0.03711(7) 0.49931(12) 0.62109(12) 0.0179(3) Uani 1 1 d . . .
O9 O 0.15877(6) 0.58988(9) 0.57517(10) 0.0241(3) Uani 1 1 d . . .
F4 F 0.21663(5) 0.42917(9) 0.54690(9) 0.0286(3) Uani 1 1 d . . .
N3 N 0.04604(7) 0.13868(10) 0.66543(11) 0.0204(3) Uani 1 1 d . . .
C12 C -0.01705(8) 0.49443(13) 0.63074(12) 0.0192(3) Uani 1 1 d . . .
C80 C 0.11950(8) 0.54752(12) 0.59559(13) 0.0194(3) Uani 1 1 d . . .
C1 C 0.20867(9) 0.23403(14) 0.63707(14) 0.0249(4) Uani 1 1 d . . .
N2 N 0.07029(6) 0.42702(10) 0.62855(11) 0.0183(3) Uani 1 1 d . . .
C17 C 0.01547(8) 0.14682(12) 0.57970(13) 0.0204(3) Uani 1 1 d . . .
F1 F 0.29056(6) 0.29865(11) 0.62115(11) 0.0429(4) Uani 1 1 d . . .
C20 C 0.16065(7) 0.38029(13) 0.62359(12) 0.0187(3) Uani 1 1 d . . .
C21 C 0.11830(7) 0.45247(12) 0.61547(12) 0.0179(3) Uani 1 1 d . . .
C22 C 0.15572(8) 0.28508(13) 0.62990(13) 0.0202(3) Uani 1 1 d . . .
C23 C 0.10612(8) 0.22933(12) 0.62532(13) 0.0193(3) Uani 1 1 d . . .
C24 C 0.09822(8) 0.18325(12) 0.69219(13) 0.0194(3) Uani 1 1 d . . .
F2 F 0.28488(6) 0.31616(11) 0.74779(10) 0.0401(3) Uani 1 1 d . . .
C26 C 0.25419(8) 0.31216(16) 0.65912(15) 0.0280(4) Uani 1 1 d . . .
C27 C -0.04149(8) 0.10274(13) 0.53250(14) 0.0233(4) Uani 1 1 d . . .
C28 C -0.11872(8) 0.48353(15) 0.64853(14) 0.0239(4) Uani 1 1 d . . .
C29 C -0.03803(8) 0.40642(13) 0.64181(14) 0.0229(4) Uani 1 1 d . . .
H29 H -0.0176 0.3514 0.6431 0.028 Uiso 1 1 calc R . .
C30 C 0.15501(9) 0.69253(14) 0.56665(15) 0.0276(4) Uani 1 1 d . . .
H30A H 0.1587 0.7213 0.6220 0.033 Uiso 1 1 calc R . .
H30B H 0.1184 0.7110 0.5202 0.033 Uiso 1 1 calc R . .
C31 C -0.06554(9) 0.09083(15) 0.44093(15) 0.0286(4) Uani 1 1 d . . .
H31 H -0.0462 0.1108 0.4073 0.034 Uiso 1 1 calc R . .
N4 N -0.06744(8) 0.07456(15) 0.58404(13) 0.0334(4) Uani 1 1 d . . .
C33 C -0.08922(8) 0.40051(14) 0.65094(15) 0.0256(4) Uani 1 1 d . . .
H33 H -0.1034 0.3420 0.6585 0.031 Uiso 1 1 calc R . .
C34 C 0.21908(8) 0.40490(14) 0.62760(14) 0.0227(4) Uani 1 1 d . . .
C35 C -0.04764(10) 0.57682(15) 0.62961(16) 0.0306(5) Uani 1 1 d . . .
H35 H -0.0336 0.6358 0.6228 0.037 Uiso 1 1 calc R . .
N1 N -0.17329(8) 0.47770(14) 0.65725(13) 0.0303(4) Uani 1 1 d . . .
O37 O -0.19382(7) 0.39909(13) 0.65676(13) 0.0399(4) Uani 1 1 d . . .
C38 C 0.14022(9) 0.17610(14) 0.78685(14) 0.0254(4) Uani 1 1 d . . .
H38A H 0.1237 0.1401 0.8196 0.038 Uiso 1 1 calc R . .
H38B H 0.1497 0.2387 0.8118 0.038 Uiso 1 1 calc R . .
H38C H 0.1743 0.1449 0.7901 0.038 Uiso 1 1 calc R . .
O39 O -0.19524(9) 0.55129(14) 0.66552(16) 0.0538(6) Uani 1 1 d . . .
C41 C 0.20299(9) 0.72446(16) 0.54386(17) 0.0341(5) Uani 1 1 d . . .
H41A H 0.2018 0.7924 0.5376 0.051 Uiso 1 1 calc R . .
H41B H 0.1988 0.6956 0.4890 0.051 Uiso 1 1 calc R . .
H41C H 0.2390 0.7059 0.5904 0.051 Uiso 1 1 calc R . .
C42 C -0.09891(10) 0.57136(16) 0.63857(17) 0.0332(5) Uani 1 1 d . . .
H42 H -0.1194 0.6261 0.6378 0.040 Uiso 1 1 calc R . .
C43 C -0.11898(10) 0.04849(16) 0.40081(17) 0.0350(5) Uani 1 1 d . . .
H43 H -0.1362 0.0397 0.3396 0.042 Uiso 1 1 calc R . .
C44 C -0.14625(10) 0.01963(18) 0.45268(18) 0.0402(6) Uani 1 1 d . . .
H44 H -0.1823 -0.0084 0.4272 0.048 Uiso 1 1 calc R . .
C50 C -0.11891(11) 0.0332(2) 0.5434(2) 0.0447(7) Uani 1 1 d . . .
H50 H -0.1372 0.0124 0.5782 0.054 Uiso 1 1 calc R . .
S3 S 0.0000 -0.16404(5) 0.7500 0.0476(3) Uani 1 2 d S . .
F21 F -0.09165(12) -0.08713(17) 0.72231(19) 0.0320(6) Uani 0.50 1 d P . .
F22 F -0.08666(11) -0.23869(18) 0.74326(18) 0.0311(5) Uani 0.50 1 d P . .
F23 F -0.09719(11) -0.1818(2) 0.61699(17) 0.0328(6) Uani 0.50 1 d P . .
C66 C -0.07114(18) -0.1684(3) 0.7039(3) 0.0239(7) Uani 0.50 1 d P . .
O21 O -0.01639(14) -0.07683(19) 0.7944(2) 0.0297(6) Uani 0.50 1 d P . .
O22 O -0.02048(13) -0.24863(19) 0.7921(2) 0.0280(6) Uani 0.50 1 d P . .
O23 O -0.02582(14) -0.1627(3) 0.6609(2) 0.0358(7) Uani 0.50 1 d P . .
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'
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'
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
_geom_angle_publ_flag
N3 Ag1 N3 140.53(7) 2_556 . ?
N3 Ag1 O21 133.24(8) 2_556 2_556 ?
N3 Ag1 O21 86.17(8) . 2_556 ?
N3 Ag1 O21 86.17(8) 2_556 . ?
N3 Ag1 O21 133.24(8) . . ?
O21 Ag1 O21 47.43(14) 2_556 . ?
N3 Ag1 N4 112.14(6) 2_556 . ?
N3 Ag1 N4 69.81(6) . . ?
O21 Ag1 N4 76.10(9) 2_556 . ?
O21 Ag1 N4 98.86(9) . . ?
N3 Ag1 N4 69.81(6) 2_556 2_556 ?
N3 Ag1 N4 112.14(6) . 2_556 ?
O21 Ag1 N4 98.86(9) 2_556 2_556 ?
O21 Ag1 N4 76.10(9) . 2_556 ?
N4 Ag1 N4 174.60(9) . 2_556 ?
C17 S2 C23 89.76(9) . . ?
C80 S1 C8 88.55(8) . . ?
N2 C8 C12 124.56(16) . . ?
N2 C8 S1 114.92(13) . . ?
C12 C8 S1 120.52(13) . . ?
C80 O9 C30 116.37(15) . . ?
C17 N3 C24 111.87(16) . . ?
C17 N3 Ag1 117.34(13) . . ?
C24 N3 Ag1 129.39(13) . . ?
C35 C12 C29 119.56(17) . . ?
C35 C12 C8 120.91(17) . . ?
C29 C12 C8 119.52(15) . . ?
O9 C80 C21 126.10(16) . . ?
O9 C80 S1 122.78(13) . . ?
C21 C80 S1 111.09(13) . . ?
F5 C1 F7 106.45(16) . . ?
F5 C1 C22 112.69(15) . . ?
F7 C1 C22 111.45(17) . . ?
F5 C1 C26 111.91(17) . . ?
F7 C1 C26 109.83(16) . . ?
C22 C1 C26 104.59(15) . . ?
C8 N2 C21 111.97(15) . . ?
N3 C17 C27 123.40(17) . . ?
N3 C17 S2 114.10(14) . . ?
C27 C17 S2 122.49(15) . . ?
C22 C20 C21 127.47(16) . . ?
C22 C20 C34 110.22(15) . . ?
C21 C20 C34 122.30(16) . . ?
C80 C21 N2 113.44(15) . . ?
C80 C21 C20 127.49(16) . . ?
N2 C21 C20 119.07(15) . . ?
C20 C22 C23 129.09(16) . . ?
C20 C22 C1 111.68(16) . . ?
C23 C22 C1 119.11(16) . . ?
C24 C23 C22 128.91(18) . . ?
C24 C23 S2 110.09(14) . . ?
C22 C23 S2 120.98(14) . . ?
C23 C24 N3 114.12(17) . . ?
C23 C24 C38 126.60(17) . . ?
N3 C24 C38 119.26(16) . . ?
F1 C26 F2 108.19(17) . . ?
F1 C26 C1 113.47(18) . . ?
F2 C26 C1 109.31(17) . . ?
F1 C26 C34 112.56(17) . . ?
F2 C26 C34 109.02(18) . . ?
C1 C26 C34 104.16(15) . . ?
N4 C27 C31 123.1(2) . . ?
N4 C27 C17 115.60(18) . . ?
C31 C27 C17 121.32(19) . . ?
C42 C28 C33 122.51(18) . . ?
C42 C28 N1 118.59(17) . . ?
C33 C28 N1 118.89(19) . . ?
C33 C29 C12 120.27(17) . . ?
O9 C30 C41 107.12(17) . . ?
C43 C31 C27 118.4(2) . . ?
C50 N4 C27 117.1(2) . . ?
C50 N4 Ag1 129.92(18) . . ?
C27 N4 Ag1 111.97(14) . . ?
C28 C33 C29 118.61(19) . . ?
F4 C34 F6 107.32(16) . . ?
F4 C34 C20 112.15(16) . . ?
F6 C34 C20 113.75(16) . . ?
F4 C34 C26 109.01(16) . . ?
F6 C34 C26 110.10(16) . . ?
C20 C34 C26 104.45(15) . . ?
C42 C35 C12 120.4(2) . . ?
O39 N1 O37 123.52(19) . . ?
O39 N1 C28 118.1(2) . . ?
O37 N1 C28 118.40(17) . . ?
C28 C42 C35 118.61(18) . . ?
C44 C43 C31 119.2(2) . . ?
C43 C44 C50 118.5(2) . . ?
N4 C50 C44 123.7(2) . . ?
O23 S3 O23 178.4(3) 2_556 . ?
O23 S3 O21 65.2(2) 2_556 . ?
O23 S3 O21 113.4(2) . . ?
O23 S3 O21 113.4(2) 2_556 2_556 ?
O23 S3 O21 65.2(2) . 2_556 ?
O21 S3 O21 77.7(2) . 2_556 ?
O23 S3 O22 113.2(2) 2_556 2_556 ?
O23 S3 O22 68.14(19) . 2_556 ?
O21 S3 O22 176.27(16) . 2_556 ?
O21 S3 O22 100.26(15) 2_556 2_556 ?
O23 S3 O22 68.14(19) 2_556 . ?
O23 S3 O22 113.2(2) . . ?
O21 S3 O22 100.26(15) . . ?
O21 S3 O22 176.27(16) 2_556 . ?
O22 S3 O22 81.9(2) 2_556 . ?
O23 S3 C66 63.3(2) 2_556 2_556 ?
O23 S3 C66 116.7(2) . 2_556 ?
O21 S3 C66 105.72(18) . 2_556 ?
O21 S3 C66 77.66(18) 2_556 2_556 ?
O22 S3 C66 70.69(17) 2_556 2_556 ?
O22 S3 C66 105.97(17) . 2_556 ?
O23 S3 C66 116.7(2) 2_556 . ?
O23 S3 C66 63.3(2) . . ?
O21 S3 C66 77.66(18) . . ?
O21 S3 C66 105.72(18) 2_556 . ?
O22 S3 C66 105.97(17) 2_556 . ?
O22 S3 C66 70.69(17) . . ?
C66 S3 C66 175.8(3) 2_556 . ?
C66 F22 O22 80.5(2) . . ?
C66 F23 O23 62.8(2) . . ?
F23 C66 F22 107.9(3) . . ?
F23 C66 F21 107.4(3) . . ?
F22 C66 F21 107.1(3) . . ?
F23 C66 O23 69.8(2) . . ?
F22 C66 O23 132.5(3) . . ?
F21 C66 O23 119.0(3) . . ?
F23 C66 S3 117.7(3) . . ?
F22 C66 S3 107.4(3) . . ?
F21 C66 S3 108.9(3) . . ?
O23 C66 S3 48.54(17) . . ?
F23 C66 O22 129.2(3) . . ?
F22 C66 O22 54.9(2) . . ?
F21 C66 O22 123.1(3) . . ?
O23 C66 O22 88.8(2) . . ?
S3 C66 O22 52.52(15) . . ?
S3 O21 O23 50.24(15) . 2_556 ?
S3 O21 Ag1 117.43(15) . . ?
O23 O21 Ag1 131.9(2) 2_556 . ?
F22 O22 S3 101.34(19) . . ?
F22 O22 O23 126.7(2) . 2_556 ?
S3 O22 O23 49.17(14) . 2_556 ?
F22 O22 C66 44.58(17) . . ?
S3 O22 C66 56.79(15) . . ?
O23 O22 C66 93.2(2) 2_556 . ?
S3 O23 O21 64.52(19) . 2_556 ?
S3 O23 C66 68.1(2) . . ?
O21 O23 C66 108.3(3) 2_556 . ?
S3 O23 O22 62.69(17) . 2_556 ?
O21 O23 O22 96.9(2) 2_556 2_556 ?
C66 O23 O22 105.6(3) . 2_556 ?
S3 O23 F23 114.9(2) . . ?
O21 O23 F23 137.0(3) 2_556 . ?
C66 O23 F23 47.4(2) . . ?
O22 O23 F23 121.8(3) 2_556 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.3136(16) 2_556 ?
Ag1 N3 2.3136(16) . ?
Ag1 O21 2.458(3) 2_556 ?
Ag1 O21 2.458(3) . ?
Ag1 N4 2.568(2) . ?
Ag1 N4 2.568(2) 2_556 ?
S2 C17 1.7155(19) . ?
S2 C23 1.719(2) . ?
S1 C80 1.7258(18) . ?
S1 C8 1.7427(19) . ?
F5 C1 1.354(2) . ?
F6 C34 1.353(2) . ?
F7 C1 1.361(2) . ?
C8 N2 1.299(2) . ?
C8 C12 1.467(2) . ?
O9 C80 1.331(2) . ?
O9 C30 1.450(2) . ?
F4 C34 1.355(2) . ?
N3 C17 1.310(3) . ?
N3 C24 1.375(2) . ?
C12 C35 1.396(2) . ?
C12 C29 1.393(3) . ?
C80 C21 1.381(2) . ?
C1 C22 1.498(2) . ?
C1 C26 1.534(3) . ?
N2 C21 1.385(2) . ?
C17 C27 1.477(3) . ?
F1 C26 1.340(2) . ?
C20 C22 1.354(3) . ?
C20 C21 1.453(2) . ?
C20 C34 1.514(3) . ?
C22 C23 1.471(3) . ?
C23 C24 1.370(3) . ?
C24 C38 1.490(3) . ?
F2 C26 1.347(3) . ?
C26 C34 1.548(3) . ?
C27 N4 1.344(3) . ?
C27 C31 1.389(3) . ?
C28 C42 1.372(3) . ?
C28 C33 1.384(3) . ?
C28 N1 1.470(2) . ?
C29 C33 1.387(3) . ?
C30 C41 1.500(3) . ?
C31 C43 1.385(3) . ?
N4 C50 1.341(3) . ?
C35 C42 1.387(3) . ?
N1 O39 1.214(2) . ?
N1 O37 1.224(3) . ?
C43 C44 1.377(4) . ?
C44 C50 1.380(4) . ?
S3 O23 1.342(3) 2_556 ?
S3 O23 1.342(3) . ?
S3 O21 1.576(3) . ?
S3 O21 1.576(3) 2_556 ?
S3 O22 1.576(3) 2_556 ?
S3 O22 1.576(3) . ?
S3 C66 1.662(4) 2_556 ?
S3 C66 1.662(4) . ?
F21 C66 1.346(4) . ?
F22 C66 1.334(4) . ?
F22 O22 1.554(4) . ?
F23 C66 1.324(5) . ?
F23 O23 1.688(4) . ?
C66 O23 1.600(5) . ?
C66 O22 1.874(5) . ?
O21 O23 1.585(5) 2_556 ?
O22 O23 1.646(4) 2_556 ?
O23 O21 1.585(5) 2_556 ?
O23 O22 1.646(4) 2_556 ?
