#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:11:36 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240287.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_7240287
loop_
_publ_author_name
'Reiß, Melanie'
'Brietzke, Andreas'
'Eickner, Thomas'
'Stein, Florian'
'Villinger, Alexander'
'Vogel, Christian'
'Kragl, Udo'
'Jopp, Stefan'
_publ_section_title
;
 Synthesis of novel carbohydrate based pyridinium ionic liquids and
 cytotoxicity of ionic liquids for mammalian cells
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              14299
_journal_page_last               14304
_journal_paper_doi               10.1039/D0RA01370F
_journal_volume                  10
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C20 H26 N O5 +, C F3 O3 S -'
_chemical_formula_sum            'C21 H26 F3 N O8 S'
_chemical_formula_weight         509.49
_chemical_name_systematic
'N-(Phenyl-6-deoxy-2,3,4-tri-O-methyl-β-D-glucopyranosid-6-yl)-pyridinium trifluoromethanesulfonate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1908(4)
_cell_length_b                   15.8291(8)
_cell_length_c                   20.6394(11)
_cell_measurement_reflns_used    3926
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.57
_cell_volume                     2349.3(2)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33895
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 1309 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         6841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+0.0638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                4103
_reflns_number_total             6841
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra01370f2.cif
_cod_data_source_block           is_mha60
_cod_depositor_comments
'Adding full bibliography for 7240287--7240289.cif.'
_cod_database_code               7240287
_publcif_datablock.id            {fa114a63-126e-4870-b3f2-316102250e96}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.885
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7795(4) 0.42133(15) 0.31722(13) 0.0343(6) Uani 1 1 d . . . . .
O1 O 0.5145(3) 0.46987(11) 0.40507(10) 0.0319(5) Uani 1 1 d . . . . .
O2 O 0.2792(3) 0.40575(12) 0.46049(10) 0.0372(5) Uani 1 1 d . . . . .
O3 O 0.5587(3) 0.67541(13) 0.32851(13) 0.0499(7) Uani 1 1 d . . . . .
O4 O 0.3205(4) 0.70437(14) 0.43761(13) 0.0569(8) Uani 1 1 d . . . . .
O5 O 0.0624(3) 0.55617(14) 0.44899(12) 0.0432(6) Uani 1 1 d . . . . .
C1 C 0.5569(4) 0.52756(16) 0.35451(15) 0.0312(7) Uani 1 1 d . . . . .
H1 H 0.4730 0.5167 0.3168 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5256(5) 0.61722(18) 0.37924(17) 0.0378(8) Uani 1 1 d . . . . .
H2 H 0.6128 0.6290 0.4159 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3258(5) 0.62668(17) 0.40253(16) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.2422 0.6314 0.3640 0.043 Uiso 1 1 calc R U . . .
C4 C 0.2603(4) 0.55350(18) 0.44441(16) 0.0334(7) Uani 1 1 d . . . . .
H4 H 0.3149 0.5593 0.4887 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3186(5) 0.46870(17) 0.41563(15) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.2512 0.4579 0.3741 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7569(5) 0.51149(18) 0.33464(16) 0.0382(7) Uani 1 1 d . . . . .
H6A H 0.7894 0.5475 0.2971 0.046 Uiso 1 1 calc R U . . .
H6B H 0.8414 0.5260 0.3708 0.046 Uiso 1 1 calc R U . . .
C7 C 0.8667(5) 0.3686(2) 0.35852(17) 0.0419(8) Uani 1 1 d . . . . .
H7 H 0.9168 0.3900 0.3978 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8836(5) 0.2850(2) 0.3444(2) 0.0503(10) Uani 1 1 d . . . . .
H8 H 0.9485 0.2482 0.3728 0.060 Uiso 1 1 calc R U . . .
C9 C 0.8048(6) 0.2543(2) 0.2880(2) 0.0572(11) Uani 1 1 d . . . . .
H9 H 0.8123 0.1958 0.2780 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7162(6) 0.3084(2) 0.24671(18) 0.0524(9) Uani 1 1 d . . . . .
H10 H 0.6635 0.2878 0.2076 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7036(5) 0.3925(2) 0.26193(16) 0.0423(8) Uani 1 1 d . . . . .
H11 H 0.6414 0.4303 0.2335 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7131(7) 0.7293(3) 0.3380(3) 0.0940(18) Uani 1 1 d . . . . .
H12A H 0.8281 0.6961 0.3359 0.141 Uiso 1 1 calc R U . . .
H12B H 0.7036 0.7564 0.3805 0.141 Uiso 1 1 calc R U . . .
H12C H 0.7148 0.7726 0.3041 0.141 Uiso 1 1 calc R U . . .
C13 C 0.1546(6) 0.7504(2) 0.4342(2) 0.0625(12) Uani 1 1 d . . . . .
H13A H 0.0585 0.7218 0.4597 0.094 Uiso 1 1 calc R U . . .
H13B H 0.1143 0.7544 0.3890 0.094 Uiso 1 1 calc R U . . .
H13C H 0.1749 0.8073 0.4516 0.094 Uiso 1 1 calc R U . . .
C14 C -0.0108(6) 0.5446(3) 0.5121(2) 0.0614(11) Uani 1 1 d . . . . .
H14A H 0.0218 0.5932 0.5392 0.092 Uiso 1 1 calc R U . . .
H14B H 0.0415 0.4931 0.5311 0.092 Uiso 1 1 calc R U . . .
H14C H -0.1465 0.5394 0.5097 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2881(5) 0.32180(18) 0.43988(15) 0.0339(7) Uani 1 1 d . . . . .
C16 C 0.2177(5) 0.2633(2) 0.48360(17) 0.0405(8) Uani 1 1 d . . . . .
H16 H 0.1670 0.2815 0.5238 0.049 Uiso 1 1 calc R U . . .
C17 C 0.2223(5) 0.1789(2) 0.46812(18) 0.0483(9) Uani 1 1 d . . . . .
H17 H 0.1744 0.1385 0.4978 0.058 Uiso 1 1 calc R U . . .
C18 C 0.2955(5) 0.15226(19) 0.40994(18) 0.0462(9) Uani 1 1 d . . . . .
H18 H 0.2994 0.0937 0.3998 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3632(5) 0.2106(2) 0.36647(18) 0.0428(8) Uani 1 1 d . . . . .
H19 H 0.4124 0.1921 0.3262 0.051 Uiso 1 1 calc R U . . .
C20 C 0.3601(5) 0.29596(19) 0.38098(15) 0.0371(8) Uani 1 1 d . . . . .
H20 H 0.4067 0.3362 0.3509 0.045 Uiso 1 1 calc R U . . .
S1 S 1.20714(13) 0.49052(5) 0.21549(4) 0.0417(2) Uani 1 1 d . . . . .
O7 O 1.3909(4) 0.5099(2) 0.19341(14) 0.0776(9) Uani 1 1 d . . . . .
O8 O 1.1853(4) 0.41154(15) 0.24736(12) 0.0587(7) Uani 1 1 d . . . . .
O9 O 1.1138(5) 0.55812(16) 0.24722(14) 0.0718(9) Uani 1 1 d . . . . .
C21 C 1.0800(6) 0.4781(2) 0.14015(19) 0.0523(9) Uani 1 1 d . . . . .
F1 F 1.1380(5) 0.41126(16) 0.10745(11) 0.0864(9) Uani 1 1 d . . . . .
F2 F 1.1012(3) 0.54551(15) 0.10245(11) 0.0698(7) Uani 1 1 d . . . . .
F3 F 0.8991(4) 0.46806(19) 0.15095(13) 0.0918(9) 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'
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'
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
C11 N1 C7 121.0(3) . . ?
C11 N1 C6 119.3(3) . . ?
C7 N1 C6 119.6(3) . . ?
C1 O1 C5 109.4(2) . . ?
C5 O2 C15 118.0(2) . . ?
C12 O3 C2 115.0(3) . . ?
C13 O4 C3 116.5(3) . . ?
C14 O5 C4 115.3(3) . . ?
O1 C1 C6 107.1(2) . . ?
O1 C1 C2 108.7(2) . . ?
C6 C1 C2 112.7(2) . . ?
O1 C1 H1 109.4 . . ?
C6 C1 H1 109.4 . . ?
C2 C1 H1 109.4 . . ?
O3 C2 C3 109.2(3) . . ?
O3 C2 C1 109.5(3) . . ?
C3 C2 C1 109.6(2) . . ?
O3 C2 H2 109.5 . . ?
C3 C2 H2 109.5 . . ?
C1 C2 H2 109.5 . . ?
O4 C3 C4 111.1(3) . . ?
O4 C3 C2 105.7(2) . . ?
C4 C3 C2 113.4(3) . . ?
O4 C3 H3 108.9 . . ?
C4 C3 H3 108.9 . . ?
C2 C3 H3 108.9 . . ?
O5 C4 C3 108.9(3) . . ?
O5 C4 C5 109.0(2) . . ?
C3 C4 C5 111.3(2) . . ?
O5 C4 H4 109.2 . . ?
C3 C4 H4 109.2 . . ?
C5 C4 H4 109.2 . . ?
O2 C5 O1 108.2(2) . . ?
O2 C5 C4 108.4(2) . . ?
O1 C5 C4 108.6(2) . . ?
O2 C5 H5 110.5 . . ?
O1 C5 H5 110.5 . . ?
C4 C5 H5 110.5 . . ?
N1 C6 C1 109.3(2) . . ?
N1 C6 H6A 109.8 . . ?
C1 C6 H6A 109.8 . . ?
N1 C6 H6B 109.8 . . ?
C1 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 C8 120.5(3) . . ?
N1 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 119.8(3) . . ?
N1 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O5 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C15 C16 120.7(3) . . ?
C20 C15 O2 124.5(3) . . ?
C16 C15 O2 114.8(3) . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
O8 S1 O9 113.34(16) . . ?
O8 S1 O7 115.98(19) . . ?
O9 S1 O7 114.9(2) . . ?
O8 S1 C21 104.20(17) . . ?
O9 S1 C21 103.8(2) . . ?
O7 S1 C21 102.46(17) . . ?
F1 C21 F3 107.4(4) . . ?
F1 C21 F2 107.9(3) . . ?
F3 C21 F2 107.8(3) . . ?
F1 C21 S1 111.4(3) . . ?
F3 C21 S1 111.2(3) . . ?
F2 C21 S1 110.9(3) . . ?
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
N1 C11 1.345(4) . ?
N1 C7 1.348(4) . ?
N1 C6 1.481(4) . ?
O1 C1 1.420(3) . ?
O1 C5 1.426(4) . ?
O2 C5 1.389(3) . ?
O2 C15 1.397(4) . ?
O3 C12 1.413(5) . ?
O3 C2 1.415(4) . ?
O4 C13 1.400(5) . ?
O4 C3 1.428(3) . ?
O5 C14 1.417(4) . ?
O5 C4 1.427(4) . ?
C1 C6 1.517(5) . ?
C1 C2 1.525(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.523(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.520(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.527(4) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C20 1.383(4) . ?
C15 C16 1.388(4) . ?
C16 C17 1.375(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
S1 O8 1.422(2) . ?
S1 O9 1.423(3) . ?
S1 O7 1.431(3) . ?
S1 C21 1.815(4) . ?
C21 F1 1.322(4) . ?
C21 F3 1.329(5) . ?
C21 F2 1.330(4) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C1 C6 -167.0(2) . . . . ?
C5 O1 C1 C2 71.0(3) . . . . ?
C12 O3 C2 C3 125.7(4) . . . . ?
C12 O3 C2 C1 -114.2(4) . . . . ?
O1 C1 C2 O3 -177.2(2) . . . . ?
C6 C1 C2 O3 64.2(3) . . . . ?
O1 C1 C2 C3 -57.5(3) . . . . ?
C6 C1 C2 C3 -176.1(3) . . . . ?
C13 O4 C3 C4 -90.1(4) . . . . ?
C13 O4 C3 C2 146.6(3) . . . . ?
O3 C2 C3 O4 -72.8(3) . . . . ?
C1 C2 C3 O4 167.3(2) . . . . ?
O3 C2 C3 C4 165.4(2) . . . . ?
C1 C2 C3 C4 45.4(4) . . . . ?
C14 O5 C4 C3 -134.4(3) . . . . ?
C14 O5 C4 C5 104.0(3) . . . . ?
O4 C3 C4 O5 76.8(3) . . . . ?
C2 C3 C4 O5 -164.4(3) . . . . ?
O4 C3 C4 C5 -163.0(3) . . . . ?
C2 C3 C4 C5 -44.2(4) . . . . ?
C15 O2 C5 O1 -74.3(3) . . . . ?
C15 O2 C5 C4 168.0(3) . . . . ?
C1 O1 C5 O2 174.0(2) . . . . ?
C1 O1 C5 C4 -68.5(3) . . . . ?
O5 C4 C5 O2 -68.5(3) . . . . ?
C3 C4 C5 O2 171.3(3) . . . . ?
O5 C4 C5 O1 174.1(2) . . . . ?
C3 C4 C5 O1 54.0(3) . . . . ?
C11 N1 C6 C1 71.6(4) . . . . ?
C7 N1 C6 C1 -104.9(3) . . . . ?
O1 C1 C6 N1 55.1(3) . . . . ?
C2 C1 C6 N1 174.7(2) . . . . ?
C11 N1 C7 C8 1.5(5) . . . . ?
C6 N1 C7 C8 177.9(3) . . . . ?
N1 C7 C8 C9 -2.0(5) . . . . ?
C7 C8 C9 C10 1.8(6) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
C7 N1 C11 C10 -0.7(5) . . . . ?
C6 N1 C11 C10 -177.1(3) . . . . ?
C9 C10 C11 N1 0.4(6) . . . . ?
C5 O2 C15 C20 10.2(5) . . . . ?
C5 O2 C15 C16 -169.7(3) . . . . ?
C20 C15 C16 C17 0.8(5) . . . . ?
O2 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
O2 C15 C20 C19 179.2(3) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
O8 S1 C21 F1 -54.7(3) . . . . ?
O9 S1 C21 F1 -173.5(3) . . . . ?
O7 S1 C21 F1 66.6(3) . . . . ?
O8 S1 C21 F3 65.2(3) . . . . ?
O9 S1 C21 F3 -53.7(3) . . . . ?
O7 S1 C21 F3 -173.6(3) . . . . ?
O8 S1 C21 F2 -174.9(3) . . . . ?
O9 S1 C21 F2 66.3(3) . . . . ?
O7 S1 C21 F2 -53.6(3) . . . . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
