#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/85/4028533.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_4028533
loop_
_publ_author_name
'Ganesan Karthik'
'Pallavee Vitti Krushna'
'A. Srinivasan'
'Tavarekere K. Chandrashekar'
_publ_section_title
;
 Calix[2]thia[4]phyrin: An Expanded Calixphyrin with Aggregation-Induced
 Enhanced Emission and Anion Receptor Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8496
_journal_page_last               8501
_journal_paper_doi               10.1021/jo401232a
_journal_volume                  78
_journal_year                    2013
_chemical_formula_sum            'C45 H27 F5 N2 S'
_chemical_formula_weight         722.75
_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                86.203(5)
_cell_angle_beta                 72.152(5)
_cell_angle_gamma                63.842(5)
_cell_formula_units_Z            2
_cell_length_a                   11.812(5)
_cell_length_b                   12.254(5)
_cell_length_c                   16.871(5)
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.65
_cell_volume                     2079.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1030
_diffrn_reflns_av_sigmaI/netI    0.1110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26629
_diffrn_reflns_theta_full        25.57
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1175P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.2111
_reflns_number_gt                4413
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo401232a_si_002.cif
_cod_data_source_block           platon-sr
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4028533
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
S1 S 0.19057(9) 0.70061(8) 0.01172(6) 0.0275(3) Uani 1 1 d .
F1 F 0.3875(2) 0.1355(2) -0.24260(15) 0.0531(7) Uani 1 1 d .
N1 N 0.1255(3) 0.5213(3) -0.21334(18) 0.0290(7) Uani 1 1 d .
N2 N 0.0090(3) 0.6103(3) 0.22832(17) 0.0280(7) Uani 1 1 d .
H2 H 0.0180 0.5576 0.1928 0.034 Uiso 1 1 calc R
F5 F 0.3192(3) 0.3288(3) -0.48418(15) 0.0763(9) Uani 1 1 d .
F2 F 0.6156(3) -0.0432(3) -0.3362(2) 0.0826(10) Uani 1 1 d .
C8 C 0.1867(3) 0.4979(3) 0.0487(2) 0.0280(8) Uani 1 1 d .
H8 H 0.1941 0.4271 0.0750 0.034 Uiso 1 1 calc R
C27 C -0.1364(4) 0.7741(3) -0.0204(2) 0.0316(9) Uani 1 1 d .
H27 H -0.0976 0.7624 0.0218 0.038 Uiso 1 1 calc R
C5 C 0.0938(3) 0.6944(3) -0.1260(2) 0.0263(8) Uani 1 1 d .
C28 C 0.2990(3) 0.6839(3) 0.1531(2) 0.0284(8) Uani 1 1 d .
C23 C -0.1172(3) 0.7585(3) -0.1646(2) 0.0302(8) Uani 1 1 d .
H23 H -0.0655 0.7389 -0.2204 0.036 Uiso 1 1 calc R
C6 C 0.1425(3) 0.6367(3) -0.0520(2) 0.0261(8) Uani 1 1 d .
C15 C 0.2231(3) 0.3387(3) -0.3059(2) 0.0296(8) Uani 1 1 d .
C29 C 0.4325(4) 0.6443(3) 0.1417(2) 0.0350(9) Uani 1 1 d .
H29 H 0.4876 0.5613 0.1391 0.042 Uiso 1 1 calc R
C4 C 0.1738(3) 0.5884(3) -0.1924(2) 0.0282(8) Uani 1 1 d .
C14 C -0.1037(3) 0.6719(3) 0.2929(2) 0.0279(8) Uani 1 1 d .
C33 C 0.2206(4) 0.8082(3) 0.1552(2) 0.0330(9) Uani 1 1 d .
H33 H 0.1307 0.8362 0.1623 0.040 Uiso 1 1 calc R
C11 C 0.1046(3) 0.6429(3) 0.2275(2) 0.0267(8) Uani 1 1 d .
C24 C -0.2536(4) 0.8059(3) -0.1440(3) 0.0343(9) Uani 1 1 d .
H24 H -0.2928 0.8147 -0.1856 0.041 Uiso 1 1 calc R
C2 C 0.3531(4) 0.4420(3) -0.2795(2) 0.0338(9) Uani 1 1 d .
H2A H 0.4386 0.3919 -0.3129 0.041 Uiso 1 1 calc R
C10 C 0.2383(3) 0.5928(3) 0.1588(2) 0.0259(8) Uani 1 1 d .
C22 C -0.0568(3) 0.7399(3) -0.1032(2) 0.0276(8) Uani 1 1 d .
C30 C 0.4852(4) 0.7276(3) 0.1339(3) 0.0399(10) Uani 1 1 d .
H30 H 0.5749 0.7002 0.1270 0.048 Uiso 1 1 calc R
C13 C -0.0756(4) 0.7444(3) 0.3358(2) 0.0345(9) Uani 1 1 d .
H13 H -0.1339 0.7969 0.3831 0.041 Uiso 1 1 calc R
C17 C 0.1611(4) 0.8190(4) -0.2416(2) 0.0380(9) Uani 1 1 d .
H17 H 0.1762 0.7592 -0.2800 0.046 Uiso 1 1 calc R
F3 F 0.6965(3) -0.0356(3) -0.5044(2) 0.0888(11) Uani 1 1 d .
C34 C 0.3309(3) 0.4662(3) 0.1782(2) 0.0292(8) Uani 1 1 d .
C9 C 0.2121(3) 0.5843(3) 0.0765(2) 0.0264(8) Uani 1 1 d .
C36 C 0.5234(4) 0.2716(4) 0.1338(3) 0.0406(10) Uani 1 1 d .
H36 H 0.5935 0.2169 0.0910 0.049 Uiso 1 1 calc R
C16 C 0.1208(3) 0.8043(3) -0.1569(2) 0.0287(8) Uani 1 1 d .
C7 C 0.1482(3) 0.5272(3) -0.0242(2) 0.0274(8) Uani 1 1 d .
H7 H 0.1285 0.4769 -0.0509 0.033 Uiso 1 1 calc R
C21 C 0.0934(4) 0.8986(3) -0.1022(3) 0.0340(9) Uani 1 1 d .
H21 H 0.0594 0.8950 -0.0451 0.041 Uiso 1 1 calc R
C40 C 0.3465(4) 0.2388(4) -0.3606(2) 0.0347(9) Uani 1 1 d .
C35 C 0.4361(4) 0.3835(3) 0.1151(3) 0.0343(9) Uani 1 1 d .
H35 H 0.4484 0.4030 0.0599 0.041 Uiso 1 1 calc R
C12 C 0.0548(4) 0.7255(3) 0.2962(2) 0.0352(9) Uani 1 1 d .
H12 H 0.0998 0.7614 0.3127 0.042 Uiso 1 1 calc R
C3 C 0.3164(3) 0.5418(3) -0.2323(2) 0.0336(9) Uani 1 1 d .
H3 H 0.3706 0.5750 -0.2259 0.040 Uiso 1 1 calc R
C1 C 0.2362(3) 0.4259(3) -0.2697(2) 0.0306(8) Uani 1 1 d .
C25 C -0.3316(4) 0.8401(3) -0.0619(3) 0.0376(10) Uani 1 1 d .
H25 H -0.4234 0.8730 -0.0482 0.045 Uiso 1 1 calc R
C26 C -0.2733(4) 0.8254(3) -0.0004(3) 0.0359(9) Uani 1 1 d .
H26 H -0.3260 0.8500 0.0550 0.043 Uiso 1 1 calc R
C32 C 0.2715(4) 0.8907(3) 0.1472(2) 0.0346(9) Uani 1 1 d .
H32 H 0.2163 0.9736 0.1490 0.042 Uiso 1 1 calc R
F4 F 0.5459(3) 0.1492(3) -0.57732(17) 0.0911(11) Uani 1 1 d .
C20 C 0.1157(4) 0.9979(4) -0.1308(3) 0.0408(10) Uani 1 1 d .
H20 H 0.1009 1.0581 -0.0929 0.049 Uiso 1 1 calc R
C31 C 0.4043(4) 0.8513(4) 0.1365(3) 0.0392(10) Uani 1 1 d .
H31 H 0.4393 0.9071 0.1310 0.047 Uiso 1 1 calc R
C18 C 0.1794(4) 0.9203(4) -0.2702(3) 0.0443(11) Uani 1 1 d .
H18 H 0.2052 0.9283 -0.3273 0.053 Uiso 1 1 calc R
C41 C 0.4243(4) 0.1412(4) -0.3253(3) 0.0414(10) Uani 1 1 d .
C37 C 0.5066(4) 0.2415(4) 0.2157(3) 0.0470(11) Uani 1 1 d .
H37 H 0.5651 0.1669 0.2283 0.056 Uiso 1 1 calc R
C38 C 0.4037(4) 0.3221(4) 0.2774(3) 0.0511(12) Uani 1 1 d .
H38 H 0.3912 0.3018 0.3324 0.061 Uiso 1 1 calc R
C39 C 0.3170(4) 0.4340(4) 0.2596(3) 0.0406(10) Uani 1 1 d .
H39 H 0.2482 0.4884 0.3031 0.049 Uiso 1 1 calc R
C19 C 0.1599(4) 1.0080(4) -0.2154(3) 0.0455(11) Uani 1 1 d .
H19 H 0.1761 1.0742 -0.2348 0.055 Uiso 1 1 calc R
C42 C 0.5404(4) 0.0496(4) -0.3723(3) 0.0538(12) Uani 1 1 d .
C44 C 0.5056(4) 0.1477(5) -0.4938(3) 0.0574(13) Uani 1 1 d .
C43 C 0.5808(4) 0.0548(5) -0.4576(3) 0.0600(14) Uani 1 1 d .
C45 C 0.3910(4) 0.2384(4) -0.4463(3) 0.0482(11) 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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
C9 S1 C6 93.17(17) . .
C4 N1 C1 104.8(3) . .
C11 N2 C14 111.2(3) . .
C9 C8 C7 113.0(3) . .
C26 C27 C22 120.3(4) . .
C4 C5 C22 113.8(3) . .
C4 C5 C6 101.2(3) . .
C22 C5 C6 110.5(3) . .
C4 C5 C16 110.1(3) . .
C22 C5 C16 106.1(3) . .
C6 C5 C16 115.3(3) . .
C29 C28 C33 118.0(3) . .
C29 C28 C10 121.7(3) . .
C33 C28 C10 120.2(3) . .
C22 C23 C24 120.7(4) . .
C7 C6 C5 124.4(3) . .
C7 C6 S1 109.5(3) . .
C5 C6 S1 126.1(3) . .
C1 C15 C14 126.3(3) . 2_565
C1 C15 C40 117.4(3) . .
C14 C15 C40 116.1(3) 2_565 .
C28 C29 C30 120.5(3) . .
N1 C4 C3 112.8(3) . .
N1 C4 C5 123.6(3) . .
C3 C4 C5 123.3(3) . .
N2 C14 C13 106.0(3) . .
N2 C14 C15 123.4(3) . 2_565
C13 C14 C15 130.6(3) . 2_565
C32 C33 C28 121.9(3) . .
N2 C11 C12 107.3(3) . .
N2 C11 C10 121.8(3) . .
C12 C11 C10 130.8(3) . .
C25 C24 C23 120.2(4) . .
C3 C2 C1 107.5(3) . .
C11 C10 C9 107.4(3) . .
C11 C10 C34 109.9(3) . .
C9 C10 C34 110.6(3) . .
C11 C10 C28 108.6(3) . .
C9 C10 C28 109.3(3) . .
C34 C10 C28 111.0(3) . .
C23 C22 C27 118.6(3) . .
C23 C22 C5 120.9(3) . .
C27 C22 C5 120.3(3) . .
C31 C30 C29 120.2(4) . .
C14 C13 C12 108.6(3) . .
C18 C17 C16 121.6(4) . .
C39 C34 C35 117.8(3) . .
C39 C34 C10 121.1(3) . .
C35 C34 C10 121.0(3) . .
C8 C9 C10 127.9(3) . .
C8 C9 S1 110.5(3) . .
C10 C9 S1 121.1(2) . .
C37 C36 C35 120.4(4) . .
C21 C16 C17 116.9(3) . .
C21 C16 C5 121.9(3) . .
C17 C16 C5 120.8(3) . .
C6 C7 C8 113.8(3) . .
C20 C21 C16 121.3(4) . .
C41 C40 C45 116.5(4) . .
C41 C40 C15 119.7(3) . .
C45 C40 C15 123.7(4) . .
C34 C35 C36 120.6(4) . .
C11 C12 C13 106.8(3) . .
C2 C3 C4 105.9(3) . .
C15 C1 N1 121.5(3) . .
C15 C1 C2 129.4(3) . .
N1 C1 C2 109.1(3) . .
C26 C25 C24 119.8(4) . .
C25 C26 C27 120.3(4) . .
C33 C32 C31 120.1(4) . .
C19 C20 C21 120.3(4) . .
C32 C31 C30 119.3(4) . .
C19 C18 C17 120.4(4) . .
F1 C41 C42 118.1(4) . .
F1 C41 C40 119.8(3) . .
C42 C41 C40 122.0(4) . .
C38 C37 C36 119.1(4) . .
C37 C38 C39 121.0(4) . .
C38 C39 C34 121.1(4) . .
C18 C19 C20 119.3(4) . .
F2 C42 C41 120.8(5) . .
F2 C42 C43 120.3(4) . .
C41 C42 C43 119.0(5) . .
C43 C44 F4 119.1(4) . .
C43 C44 C45 120.2(4) . .
F4 C44 C45 120.8(5) . .
C44 C43 F3 120.7(5) . .
C44 C43 C42 120.2(4) . .
F3 C43 C42 119.1(5) . .
F5 C45 C44 118.5(4) . .
F5 C45 C40 119.4(4) . .
C44 C45 C40 122.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C9 1.713(4) .
S1 C6 1.723(3) .
F1 C41 1.335(5) .
N1 C4 1.305(4) .
N1 C1 1.420(4) .
N2 C11 1.349(4) .
N2 C14 1.365(4) .
F5 C45 1.329(5) .
F2 C42 1.343(5) .
C8 C9 1.365(5) .
C8 C7 1.409(5) .
C27 C26 1.387(5) .
C27 C22 1.391(5) .
C5 C4 1.515(5) .
C5 C22 1.535(5) .
C5 C6 1.535(5) .
C5 C16 1.540(5) .
C28 C29 1.381(5) .
C28 C33 1.386(5) .
C28 C10 1.557(5) .
C23 C22 1.384(5) .
C23 C24 1.384(5) .
C6 C7 1.372(5) .
C15 C1 1.353(5) .
C15 C14 1.421(5) 2_565
C15 C40 1.492(5) .
C29 C30 1.393(5) .
C4 C3 1.457(5) .
C14 C13 1.384(5) .
C14 C15 1.421(5) 2_565
C33 C32 1.368(5) .
C11 C12 1.388(5) .
C11 C10 1.528(5) .
C24 C25 1.376(6) .
C2 C3 1.329(5) .
C2 C1 1.438(5) .
C10 C9 1.531(5) .
C10 C34 1.538(5) .
C30 C31 1.385(5) .
C13 C12 1.396(5) .
C17 C18 1.384(6) .
C17 C16 1.387(5) .
F3 C43 1.355(5) .
C34 C39 1.384(5) .
C34 C35 1.388(5) .
C36 C37 1.383(6) .
C36 C35 1.392(5) .
C16 C21 1.386(5) .
C21 C20 1.381(5) .
C40 C41 1.379(6) .
C40 C45 1.378(6) .
C25 C26 1.375(6) .
C32 C31 1.377(5) .
F4 C44 1.344(5) .
C20 C19 1.379(6) .
C18 C19 1.359(6) .
C41 C42 1.365(6) .
C37 C38 1.355(6) .
C38 C39 1.383(6) .
C42 C43 1.377(7) .
C44 C43 1.344(7) .
C44 C45 1.355(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 C5 C6 C7 -50.0(4) . .
C22 C5 C6 C7 70.9(4) . .
C16 C5 C6 C7 -168.7(3) . .
C4 C5 C6 S1 133.3(3) . .
C22 C5 C6 S1 -105.8(3) . .
C16 C5 C6 S1 14.5(4) . .
C9 S1 C6 C7 -2.0(3) . .
C9 S1 C6 C5 175.2(3) . .
C33 C28 C29 C30 1.0(6) . .
C10 C28 C29 C30 177.8(3) . .
C1 N1 C4 C3 -0.4(4) . .
C1 N1 C4 C5 -173.6(3) . .
C22 C5 C4 N1 -16.6(5) . .
C6 C5 C4 N1 101.9(4) . .
C16 C5 C4 N1 -135.7(3) . .
C22 C5 C4 C3 171.0(3) . .
C6 C5 C4 C3 -70.5(4) . .
C16 C5 C4 C3 51.9(4) . .
C11 N2 C14 C13 -1.6(4) . .
C11 N2 C14 C15 176.0(3) . 2_565
C29 C28 C33 C32 -0.6(6) . .
C10 C28 C33 C32 -177.5(3) . .
C14 N2 C11 C12 2.5(4) . .
C14 N2 C11 C10 -176.6(3) . .
C22 C23 C24 C25 2.8(5) . .
N2 C11 C10 C9 38.1(4) . .
C12 C11 C10 C9 -140.8(4) . .
N2 C11 C10 C34 -82.3(4) . .
C12 C11 C10 C34 98.9(4) . .
N2 C11 C10 C28 156.1(3) . .
C12 C11 C10 C28 -22.7(5) . .
C29 C28 C10 C11 139.0(3) . .
C33 C28 C10 C11 -44.3(4) . .
C29 C28 C10 C9 -104.1(4) . .
C33 C28 C10 C9 72.6(4) . .
C29 C28 C10 C34 18.1(5) . .
C33 C28 C10 C34 -165.2(3) . .
C24 C23 C22 C27 -2.3(5) . .
C24 C23 C22 C5 -176.4(3) . .
C26 C27 C22 C23 0.1(5) . .
C26 C27 C22 C5 174.2(3) . .
C4 C5 C22 C23 -45.9(4) . .
C6 C5 C22 C23 -158.9(3) . .
C16 C5 C22 C23 75.4(4) . .
C4 C5 C22 C27 140.1(3) . .
C6 C5 C22 C27 27.1(4) . .
C16 C5 C22 C27 -98.6(4) . .
C28 C29 C30 C31 -0.8(6) . .
N2 C14 C13 C12 0.0(4) . .
C15 C14 C13 C12 -177.3(4) 2_565 .
C11 C10 C34 C39 -27.2(4) . .
C9 C10 C34 C39 -145.6(3) . .
C28 C10 C34 C39 92.9(4) . .
C11 C10 C34 C35 156.8(3) . .
C9 C10 C34 C35 38.4(4) . .
C28 C10 C34 C35 -83.1(4) . .
C7 C8 C9 C10 171.3(3) . .
C7 C8 C9 S1 -0.9(4) . .
C11 C10 C9 C8 -77.6(4) . .
C34 C10 C9 C8 42.3(5) . .
C28 C10 C9 C8 164.8(3) . .
C11 C10 C9 S1 93.8(3) . .
C34 C10 C9 S1 -146.2(3) . .
C28 C10 C9 S1 -23.8(4) . .
C6 S1 C9 C8 1.6(3) . .
C6 S1 C9 C10 -171.2(3) . .
C18 C17 C16 C21 3.0(5) . .
C18 C17 C16 C5 176.7(3) . .
C4 C5 C16 C21 -160.5(3) . .
C22 C5 C16 C21 75.8(4) . .
C6 C5 C16 C21 -46.9(4) . .
C4 C5 C16 C17 26.1(4) . .
C22 C5 C16 C17 -97.6(4) . .
C6 C5 C16 C17 139.8(3) . .
C5 C6 C7 C8 -175.4(3) . .
S1 C6 C7 C8 1.8(4) . .
C9 C8 C7 C6 -0.6(4) . .
C17 C16 C21 C20 -5.1(5) . .
C5 C16 C21 C20 -178.7(3) . .
C1 C15 C40 C41 82.0(5) . .
C14 C15 C40 C41 -94.1(4) 2_565 .
C1 C15 C40 C45 -96.4(5) . .
C14 C15 C40 C45 87.4(5) 2_565 .
C39 C34 C35 C36 0.5(5) . .
C10 C34 C35 C36 176.7(3) . .
C37 C36 C35 C34 -0.1(6) . .
N2 C11 C12 C13 -2.4(4) . .
C10 C11 C12 C13 176.6(4) . .
C14 C13 C12 C11 1.4(4) . .
C1 C2 C3 C4 -0.1(4) . .
N1 C4 C3 C2 0.3(4) . .
C5 C4 C3 C2 173.5(3) . .
C14 C15 C1 N1 -1.1(6) 2_565 .
C40 C15 C1 N1 -176.8(3) . .
C14 C15 C1 C2 179.8(4) 2_565 .
C40 C15 C1 C2 4.1(6) . .
C4 N1 C1 C15 -178.9(4) . .
C4 N1 C1 C2 0.4(4) . .
C3 C2 C1 C15 179.0(4) . .
C3 C2 C1 N1 -0.2(4) . .
C23 C24 C25 C26 -0.9(6) . .
C24 C25 C26 C27 -1.3(6) . .
C22 C27 C26 C25 1.7(6) . .
C28 C33 C32 C31 0.1(6) . .
C16 C21 C20 C19 3.2(6) . .
C33 C32 C31 C30 0.0(6) . .
C29 C30 C31 C32 0.3(6) . .
C16 C17 C18 C19 0.9(6) . .
C45 C40 C41 F1 179.9(4) . .
C15 C40 C41 F1 1.3(6) . .
C45 C40 C41 C42 0.9(6) . .
C15 C40 C41 C42 -177.7(4) . .
C35 C36 C37 C38 0.3(6) . .
C36 C37 C38 C39 -0.9(7) . .
C37 C38 C39 C34 1.3(6) . .
C35 C34 C39 C38 -1.1(6) . .
C10 C34 C39 C38 -177.3(3) . .
C17 C18 C19 C20 -2.9(6) . .
C21 C20 C19 C18 0.9(6) . .
F1 C41 C42 F2 -0.3(6) . .
C40 C41 C42 F2 178.7(4) . .
F1 C41 C42 C43 -179.2(4) . .
C40 C41 C42 C43 -0.2(7) . .
F4 C44 C43 F3 0.7(7) . .
C45 C44 C43 F3 -179.0(4) . .
F4 C44 C43 C42 -178.7(4) . .
C45 C44 C43 C42 1.6(8) . .
F2 C42 C43 C44 -180.0(5) . .
C41 C42 C43 C44 -1.1(7) . .
F2 C42 C43 F3 0.7(7) . .
C41 C42 C43 F3 179.5(4) . .
C43 C44 C45 F5 -180.0(4) . .
F4 C44 C45 F5 0.3(7) . .
C43 C44 C45 C40 -0.9(8) . .
F4 C44 C45 C40 179.4(4) . .
C41 C40 C45 F5 178.7(4) . .
C15 C40 C45 F5 -2.8(6) . .
C41 C40 C45 C44 -0.4(7) . .
C15 C40 C45 C44 178.2(4) . .
