#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/78/2227843.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_2227843
loop_
_publ_author_name
'Trzybiński, Damian'
'Krzymiński, Karol'
'Błażejowski, Jerzy'
_publ_section_title
;
 10-Methyl-9-[2-(propan-2-yl)phenoxycarbonyl]acridinium
 trifluoromethanesulfonate
;
_journal_coeditor_code           NG5040
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2773
_journal_page_last               o2774
_journal_paper_doi               10.1107/S160053681003953X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C24 H22 N O2 +, C F3 S O3 -'
_chemical_formula_moiety         'C24 H22 N O2 +, C F3 O3 S -'
_chemical_formula_sum            'C25 H22 F3 N O5 S'
_chemical_formula_weight         505.51
_chemical_name_systematic
;
10-Methyl-9-[2-(propan-2-yl)phenoxycarbonyl]acridinium
trifluoromethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.160(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4346(7)
_cell_length_b                   12.9677(5)
_cell_length_c                   13.0862(5)
_cell_measurement_reflns_used    5919
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.2097
_cell_measurement_theta_min      2.9455
_cell_volume                     2340.48(18)
_computing_cell_refinement
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction
'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4002
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra Ruby CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17556
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0447
_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)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                2436
_reflns_number_total             4169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng5040.cif
_cod_data_source_block           I
_cod_original_cell_volume        2340.47(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227843
_cod_database_fobs_code          2227843
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.79663(19) 0.93471(19) 0.23882(19) 0.0538(6) Uani d . 1 . .
H H1 0.7585 0.9653 0.2766 0.065 Uiso calc R 1 . .
C C2 0.83868(19) 0.9943(2) 0.1808(2) 0.0597(7) Uani d . 1 . .
H H2 0.8295 1.0653 0.1783 0.072 Uiso calc R 1 . .
C C3 0.89659(19) 0.9483(2) 0.12396(19) 0.0611(7) Uani d . 1 . .
H H3 0.9250 0.9899 0.0836 0.073 Uiso calc R 1 . .
C C4 0.91234(18) 0.8453(2) 0.12618(18) 0.0543(7) Uani d . 1 . .
H H4 0.9516 0.8173 0.0883 0.065 Uiso calc R 1 . .
C C5 0.85827(19) 0.50582(19) 0.25407(18) 0.0529(6) Uani d . 1 . .
H H5 0.8967 0.4761 0.2162 0.064 Uiso calc R 1 . .
C C6 0.8169(2) 0.4459(2) 0.3131(2) 0.0630(7) Uani d . 1 . .
H H6 0.8270 0.3750 0.3146 0.076 Uiso calc R 1 . .
C C7 0.7591(2) 0.4880(2) 0.3722(2) 0.0615(7) Uani d . 1 . .
H H7 0.7319 0.4452 0.4127 0.074 Uiso calc R 1 . .
C C8 0.74323(19) 0.58985(19) 0.37013(18) 0.0511(6) Uani d . 1 . .
H H8 0.7052 0.6173 0.4098 0.061 Uiso calc R 1 . .
C C9 0.76717(16) 0.76264(17) 0.30277(17) 0.0416(6) Uani d . 1 . .
N N10 0.88297(13) 0.67612(15) 0.18987(14) 0.0445(5) Uani d . 1 . .
C C11 0.80948(17) 0.82595(17) 0.24349(17) 0.0429(6) Uani d . 1 . .
C C12 0.86933(16) 0.78034(18) 0.18595(17) 0.0429(6) Uani d . 1 . .
C C13 0.78353(16) 0.65678(17) 0.30837(16) 0.0415(6) Uani d . 1 . .
C C14 0.84322(17) 0.61298(17) 0.24995(17) 0.0433(6) Uani d . 1 . .
C C15 0.70287(18) 0.80997(17) 0.3623(2) 0.0450(6) Uani d . 1 . .
O O16 0.61194(12) 0.81571(14) 0.29809(12) 0.0569(5) Uani d . 1 . .
O O17 0.72938(13) 0.83794(15) 0.45268(14) 0.0667(5) Uani d . 1 . .
C C18 0.54272(18) 0.8721(2) 0.33483(17) 0.0516(6) Uani d . 1 . .
C C19 0.48032(18) 0.8207(2) 0.37892(18) 0.0529(7) Uani d . 1 . .
C C20 0.4108(2) 0.8824(2) 0.4042(2) 0.0648(8) Uani d . 1 . .
H H20 0.3666 0.8514 0.4338 0.078 Uiso calc R 1 . .
C C21 0.4053(2) 0.9861(3) 0.3872(2) 0.0688(8) Uani d . 1 . .
H H21 0.3582 1.0245 0.4057 0.083 Uiso calc R 1 . .
C C22 0.4685(2) 1.0341(2) 0.3430(2) 0.0718(8) Uani d . 1 . .
H H22 0.4648 1.1049 0.3313 0.086 Uiso calc R 1 . .
C C23 0.5384(2) 0.9758(2) 0.3157(2) 0.0652(8) Uani d . 1 . .
H H23 0.5817 1.0070 0.2849 0.078 Uiso calc R 1 . .
C C24 0.4878(2) 0.7061(2) 0.4025(2) 0.0665(8) Uani d . 1 . .
H H24 0.5264 0.6755 0.3599 0.080 Uiso calc R 1 . .
C C25 0.5415(3) 0.6867(3) 0.5193(3) 0.1123(14) Uani d . 1 . .
H H25A 0.6038 0.7197 0.5370 0.168 Uiso calc R 1 . .
H H25B 0.5500 0.6138 0.5315 0.168 Uiso calc R 1 . .
H H25C 0.5047 0.7143 0.5632 0.168 Uiso calc R 1 . .
C C26 0.3890(3) 0.6532(3) 0.3699(3) 0.1142(14) Uani d . 1 . .
H H26A 0.3566 0.6672 0.2959 0.171 Uiso calc R 1 . .
H H26B 0.3506 0.6789 0.4130 0.171 Uiso calc R 1 . .
H H26C 0.3976 0.5801 0.3803 0.171 Uiso calc R 1 . .
C C27 0.9445(2) 0.6310(2) 0.1287(2) 0.0645(7) Uani d . 1 . .
H H27A 0.9342 0.6677 0.0625 0.097 Uiso calc R 1 . .
H H27B 0.9277 0.5597 0.1139 0.097 Uiso calc R 1 . .
H H27C 1.0114 0.6362 0.1698 0.097 Uiso calc R 1 . .
S S28 0.91241(5) 0.22174(5) 0.57658(5) 0.0556(2) Uani d . 1 . .
O O29 0.94541(16) 0.30956(14) 0.53324(15) 0.0809(6) Uani d . 1 . .
O O30 0.87168(17) 0.23980(15) 0.66093(15) 0.0838(7) Uani d . 1 . .
O O31 0.97784(15) 0.13502(16) 0.59437(16) 0.0819(6) Uani d . 1 . .
C C32 0.8122(2) 0.1755(2) 0.4689(2) 0.0603(7) Uani d . 1 . .
F F33 0.73755(14) 0.24221(15) 0.44537(15) 0.0955(6) Uani d . 1 . .
F F34 0.77668(13) 0.08743(12) 0.49175(13) 0.0840(5) Uani d . 1 . .
F F35 0.83430(13) 0.16316(15) 0.37865(11) 0.0895(6) Uani d . 1 . .
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'
O O 0.0106 0.0060 '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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C11 . . 121.2(2) ?
C2 C1 H1 . . 119.4 ?
C11 C1 H1 . . 119.4 ?
C1 C2 C3 . . 119.5(2) ?
C1 C2 H2 . . 120.2 ?
C3 C2 H2 . . 120.2 ?
C4 C3 C2 . . 122.0(2) ?
C4 C3 H3 . . 119.0 ?
C2 C3 H3 . . 119.0 ?
C3 C4 C12 . . 120.1(2) ?
C3 C4 H4 . . 119.9 ?
C12 C4 H4 . . 119.9 ?
C6 C5 C14 . . 120.1(2) ?
C6 C5 H5 . . 120.0 ?
C14 C5 H5 . . 120.0 ?
C5 C6 C7 . . 121.7(2) ?
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C8 C7 C6 . . 119.9(2) ?
C8 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C7 C8 C13 . . 121.1(2) ?
C7 C8 H8 . . 119.4 ?
C13 C8 H8 . . 119.4 ?
C11 C9 C13 . . 121.1(2) ?
C11 C9 C15 . . 119.2(2) ?
C13 C9 C15 . . 119.70(19) ?
C12 N10 C14 . . 122.16(18) ?
C12 N10 C27 . . 118.31(19) ?
C14 N10 C27 . . 119.5(2) ?
C9 C11 C1 . . 122.5(2) ?
C9 C11 C12 . . 118.9(2) ?
C1 C11 C12 . . 118.6(2) ?
N10 C12 C4 . . 122.0(2) ?
N10 C12 C11 . . 119.5(2) ?
C4 C12 C11 . . 118.5(2) ?
C9 C13 C8 . . 122.7(2) ?
C9 C13 C14 . . 119.0(2) ?
C8 C13 C14 . . 118.3(2) ?
N10 C14 C5 . . 121.7(2) ?
N10 C14 C13 . . 119.3(2) ?
C5 C14 C13 . . 118.9(2) ?
O17 C15 O16 . . 125.3(2) ?
O17 C15 C9 . . 124.9(2) ?
O16 C15 C9 . . 109.79(19) ?
C15 O16 C18 . . 118.12(17) ?
C23 C18 C19 . . 123.6(2) ?
C23 C18 O16 . . 116.1(2) ?
C19 C18 O16 . . 120.1(2) ?
C18 C19 C20 . . 115.2(2) ?
C18 C19 C24 . . 123.0(2) ?
C20 C19 C24 . . 121.8(2) ?
C21 C20 C19 . . 122.6(3) ?
C21 C20 H20 . . 118.7 ?
C19 C20 H20 . . 118.7 ?
C20 C21 C22 . . 120.3(3) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C21 C22 C23 . . 119.2(3) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C18 C23 C22 . . 119.0(3) ?
C18 C23 H23 . . 120.5 ?
C22 C23 H23 . . 120.5 ?
C19 C24 C25 . . 110.7(2) ?
C19 C24 C26 . . 112.3(3) ?
C25 C24 C26 . . 111.4(3) ?
C19 C24 H24 . . 107.4 ?
C25 C24 H24 . . 107.4 ?
C26 C24 H24 . . 107.4 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N10 C27 H27A . . 109.5 ?
N10 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
N10 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O30 S28 O29 . . 116.47(12) ?
O30 S28 O31 . . 113.97(13) ?
O29 S28 O31 . . 114.20(13) ?
O30 S28 C32 . . 104.08(13) ?
O29 S28 C32 . . 104.00(12) ?
O31 S28 C32 . . 101.75(13) ?
F35 C32 F34 . . 108.1(2) ?
F35 C32 F33 . . 105.2(2) ?
F34 C32 F33 . . 105.7(2) ?
F35 C32 S28 . . 112.96(19) ?
F34 C32 S28 . . 112.72(19) ?
F33 C32 S28 . . 111.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.347(3) ?
C1 C11 . 1.422(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.405(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.354(4) ?
C3 H3 . 0.9300 ?
C4 C12 . 1.412(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.353(3) ?
C5 C14 . 1.405(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.405(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.340(3) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.422(3) ?
C8 H8 . 0.9300 ?
C9 C11 . 1.389(3) ?
C9 C13 . 1.391(3) ?
C9 C15 . 1.507(3) ?
N10 C12 . 1.365(3) ?
N10 C14 . 1.373(3) ?
N10 C27 . 1.481(3) ?
C11 C12 . 1.431(3) ?
C13 C14 . 1.428(3) ?
C15 O17 . 1.188(3) ?
C15 O16 . 1.335(3) ?
O16 C18 . 1.431(3) ?
C18 C23 . 1.366(4) ?
C18 C19 . 1.377(3) ?
C19 C20 . 1.397(3) ?
C19 C24 . 1.515(4) ?
C20 C21 . 1.362(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.365(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.389(4) ?
C22 H22 . 0.9300 ?
C23 H23 . 0.9300 ?
C24 C25 . 1.516(4) ?
C24 C26 . 1.527(4) ?
C24 H24 . 0.9800 ?
C25 H25A . 0.9600 ?
C25 H25B . 0.9600 ?
C25 H25C . 0.9600 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
S28 O30 . 1.4148(17) ?
S28 O29 . 1.4161(18) ?
S28 O31 . 1.443(2) ?
S28 C32 . 1.799(3) ?
C32 F35 . 1.321(3) ?
C32 F34 . 1.322(3) ?
C32 F33 . 1.344(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C4 H4 O29 1_555 1_555 2_755 0.93 2.48 3.363(3) 159 y
C27 H27C F35 1_555 1_555 2_755 0.96 2.51 3.250(4) 134 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C1 C2 C3 . . . . -0.2(4) ?
C1 C2 C3 C4 . . . . -0.5(4) ?
C2 C3 C4 C12 . . . . 0.6(4) ?
C14 C5 C6 C7 . . . . -0.6(4) ?
C5 C6 C7 C8 . . . . 0.5(4) ?
C6 C7 C8 C13 . . . . 0.4(4) ?
C13 C9 C11 C1 . . . . -178.0(2) ?
C15 C9 C11 C1 . . . . 1.7(3) ?
C13 C9 C11 C12 . . . . 1.2(3) ?
C15 C9 C11 C12 . . . . -179.1(2) ?
C2 C1 C11 C9 . . . . 179.9(2) ?
C2 C1 C11 C12 . . . . 0.7(4) ?
C14 N10 C12 C4 . . . . 178.4(2) ?
C27 N10 C12 C4 . . . . -0.4(3) ?
C14 N10 C12 C11 . . . . -1.9(3) ?
C27 N10 C12 C11 . . . . 179.4(2) ?
C3 C4 C12 N10 . . . . 179.7(2) ?
C3 C4 C12 C11 . . . . -0.1(3) ?
C9 C11 C12 N10 . . . . 0.5(3) ?
C1 C11 C12 N10 . . . . 179.7(2) ?
C9 C11 C12 C4 . . . . -179.8(2) ?
C1 C11 C12 C4 . . . . -0.6(3) ?
C11 C9 C13 C8 . . . . 178.6(2) ?
C15 C9 C13 C8 . . . . -1.2(3) ?
C11 C9 C13 C14 . . . . -1.4(3) ?
C15 C9 C13 C14 . . . . 178.9(2) ?
C7 C8 C13 C9 . . . . 178.8(2) ?
C7 C8 C13 C14 . . . . -1.2(3) ?
C12 N10 C14 C5 . . . . -179.5(2) ?
C27 N10 C14 C5 . . . . -0.8(3) ?
C12 N10 C14 C13 . . . . 1.6(3) ?
C27 N10 C14 C13 . . . . -179.6(2) ?
C6 C5 C14 N10 . . . . -179.2(2) ?
C6 C5 C14 C13 . . . . -0.3(3) ?
C9 C13 C14 N10 . . . . 0.0(3) ?
C8 C13 C14 N10 . . . . -179.9(2) ?
C9 C13 C14 C5 . . . . -178.8(2) ?
C8 C13 C14 C5 . . . . 1.2(3) ?
C11 C9 C15 O17 . . . . -92.5(3) ?
C13 C9 C15 O17 . . . . 87.2(3) ?
C11 C9 C15 O16 . . . . 87.4(2) ?
C13 C9 C15 O16 . . . . -92.8(2) ?
O17 C15 O16 C18 . . . . 8.9(3) ?
C9 C15 O16 C18 . . . . -171.01(19) ?
C15 O16 C18 C23 . . . . 86.1(3) ?
C15 O16 C18 C19 . . . . -98.8(3) ?
C23 C18 C19 C20 . . . . -0.3(4) ?
O16 C18 C19 C20 . . . . -175.1(2) ?
C23 C18 C19 C24 . . . . -178.2(2) ?
O16 C18 C19 C24 . . . . 7.0(4) ?
C18 C19 C20 C21 . . . . -0.4(4) ?
C24 C19 C20 C21 . . . . 177.5(3) ?
C19 C20 C21 C22 . . . . 0.6(4) ?
C20 C21 C22 C23 . . . . 0.0(4) ?
C19 C18 C23 C22 . . . . 0.8(4) ?
O16 C18 C23 C22 . . . . 175.8(2) ?
C21 C22 C23 C18 . . . . -0.6(4) ?
C18 C19 C24 C25 . . . . 97.9(3) ?
C20 C19 C24 C25 . . . . -79.8(3) ?
C18 C19 C24 C26 . . . . -137.0(3) ?
C20 C19 C24 C26 . . . . 45.3(3) ?
O30 S28 C32 F35 . . . . 174.13(19) ?
O29 S28 C32 F35 . . . . 51.7(2) ?
O31 S28 C32 F35 . . . . -67.2(2) ?
O30 S28 C32 F34 . . . . -63.0(2) ?
O29 S28 C32 F34 . . . . 174.54(18) ?
O31 S28 C32 F34 . . . . 55.6(2) ?
O30 S28 C32 F33 . . . . 55.7(2) ?
O29 S28 C32 F33 . . . . -66.7(2) ?
O31 S28 C32 F33 . . . . 174.42(17) ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 ChemSpider 30656287
