#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/06/2230647.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230647
loop_
_publ_author_name
'Mereiter, Kurt'
_publ_section_title
;
 The herbicide triflusulfuron-methyl
;
_journal_coeditor_code           GK2384
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1778
_journal_page_last               o1779
_journal_paper_doi               10.1107/S1600536811023166
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C17 H19 F3 N6 O6 S'
_chemical_formula_moiety         'C17 H19 F3 N6 O6 S'
_chemical_formula_sum            'C17 H19 F3 N6 O6 S'
_chemical_formula_weight         492.44
_chemical_name_common            Trifluorsulfuron-methyl
_chemical_name_systematic
;
Methyl 2-({[4-dimethylamino-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-
yl]carbamoyl}sulfamoyl)-3-methylbenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 107.0350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7107(11)
_cell_length_b                   15.6406(11)
_cell_length_c                   17.1875(12)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.55
_cell_volume                     4295.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31010
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         6217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+3.0280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                5708
_reflns_number_total             6217
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2384.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230647
_cod_database_fobs_code          2230647
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_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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.196829(15) 0.535633(16) 0.521723(15) 0.01859(7) Uani d . 1 1 . .
O O1 0.19376(6) 0.62050(5) 0.55125(6) 0.02835(18) Uani d . 1 1 . .
O O2 0.18217(5) 0.52321(5) 0.43604(5) 0.02233(16) Uani d . 1 1 . .
O O3 0.22779(6) 0.34464(6) 0.47823(6) 0.02816(18) Uani d . 1 1 . .
O O4 0.09973(6) 0.31848(6) 0.39337(6) 0.03011(19) Uani d . 1 1 . .
O O5 0.29214(5) 0.50520(6) 0.69463(5) 0.02743(18) Uani d . 1 1 . .
O O6 0.65207(5) 0.33795(5) 0.66348(5) 0.02148(16) Uani d . 1 1 . .
N N1 0.29218(5) 0.49756(6) 0.56180(5) 0.01930(17) Uani d . 1 1 . .
H H1N 0.3228 0.4857 0.5294 0.023 Uiso calc R 1 1 . .
N N2 0.40259(5) 0.44268(6) 0.66704(5) 0.01867(17) Uani d . 1 1 . .
H H2N 0.4227 0.4320 0.7194 0.022 Uiso calc R 1 1 . .
N N3 0.52875(5) 0.38975(6) 0.66484(5) 0.01831(17) Uani d . 1 1 . .
N N4 0.55747(6) 0.36370(6) 0.53872(5) 0.01880(17) Uani d . 1 1 . .
N N5 0.42372(5) 0.41857(6) 0.54018(5) 0.01753(16) Uani d . 1 1 . .
N N6 0.45192(6) 0.39316(6) 0.41973(5) 0.02194(18) Uani d . 1 1 . .
C C1 0.12686(6) 0.46904(7) 0.55453(7) 0.02002(19) Uani d . 1 1 . .
C C2 0.10617(7) 0.38937(7) 0.51509(7) 0.0220(2) Uani d . 1 1 . .
C C3 0.04287(8) 0.34016(8) 0.52991(8) 0.0295(2) Uani d . 1 1 . .
H H3 0.0281 0.2869 0.5030 0.035 Uiso calc R 1 1 . .
C C4 0.00129(8) 0.36899(9) 0.58398(9) 0.0323(3) Uani d . 1 1 . .
H H4 -0.0426 0.3358 0.5934 0.039 Uiso calc R 1 1 . .
C C5 0.02355(7) 0.44542(9) 0.62381(8) 0.0305(3) Uani d . 1 1 . .
H H5 -0.0049 0.4634 0.6614 0.037 Uiso calc R 1 1 . .
C C6 0.08655(7) 0.49787(8) 0.61108(7) 0.0252(2) Uani d . 1 1 . .
C C7 0.15278(7) 0.35064(7) 0.46116(7) 0.0229(2) Uani d . 1 1 . .
C C8 0.13986(9) 0.27562(9) 0.34038(9) 0.0349(3) Uani d . 1 1 . .
H H8A 0.0972 0.2494 0.2949 0.052 Uiso calc R 1 1 . .
H H8B 0.1774 0.2312 0.3710 0.052 Uiso calc R 1 1 . .
H H8C 0.1722 0.3172 0.3193 0.052 Uiso calc R 1 1 . .
C C9 0.10498(8) 0.57997(10) 0.65897(9) 0.0352(3) Uani d . 1 1 . .
H H9A 0.1656 0.5858 0.6835 0.053 Uiso calc R 1 1 . .
H H9B 0.0773 0.5791 0.7020 0.053 Uiso calc R 1 1 . .
H H9C 0.0841 0.6285 0.6226 0.053 Uiso calc R 1 1 . .
C C10 0.32549(6) 0.48361(7) 0.64409(6) 0.01966(19) Uani d . 1 1 . .
C C11 0.45251(6) 0.41618(6) 0.62069(6) 0.01614(18) Uani d . 1 1 . .
C C12 0.57646(6) 0.36447(6) 0.61875(6) 0.01739(18) Uani d . 1 1 . .
C C13 0.47864(7) 0.39181(6) 0.50082(6) 0.01759(18) Uani d . 1 1 . .
C C14 0.36494(8) 0.41607(8) 0.37767(7) 0.0259(2) Uani d . 1 1 . .
H H14A 0.3530 0.4731 0.3951 0.039 Uiso calc R 1 1 . .
H H14B 0.3273 0.3743 0.3911 0.039 Uiso calc R 1 1 . .
H H14C 0.3564 0.4161 0.3188 0.039 Uiso calc R 1 1 . .
C C15 0.50356(9) 0.36299(8) 0.37022(7) 0.0279(2) Uani d . 1 1 . .
H H15A 0.5611 0.3547 0.4048 0.042 Uiso calc R 1 1 . .
H H15B 0.5030 0.4054 0.3281 0.042 Uiso calc R 1 1 . .
H H15C 0.4813 0.3086 0.3445 0.042 Uiso calc R 1 1 . .
C C16 0.71016(7) 0.31386(7) 0.62056(7) 0.0224(2) Uani d . 1 1 . .
H H16A 0.7187 0.3614 0.5858 0.027 Uiso calc R 1 1 . .
H H16B 0.6896 0.2633 0.5859 0.027 Uiso calc R 1 1 . .
C C17 0.78997(8) 0.29349(10) 0.68535(9) 0.0334(3) Uani d . 1 1 . .
F F1 0.84761(5) 0.26665(7) 0.65023(7) 0.0484(2) Uani d . 1 1 . .
F F2 0.78026(6) 0.23027(8) 0.73382(7) 0.0546(3) Uani d . 1 1 . .
F F3 0.82179(6) 0.36048(8) 0.73076(7) 0.0570(3) Uani d . 1 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 118.56(5) ?
O1 S1 N1 . . 108.54(5) ?
O2 S1 N1 . . 103.49(5) ?
O1 S1 C1 . . 109.68(5) ?
O2 S1 C1 . . 108.44(5) ?
N1 S1 C1 . . 107.50(5) ?
C7 O4 C8 . . 114.32(10) ?
C12 O6 C16 . . 117.02(8) ?
C10 N1 S1 . . 122.42(8) ?
C10 N1 H1N . . 118.8 ?
S1 N1 H1N . . 118.8 ?
C11 N2 C10 . . 130.10(9) ?
C11 N2 H2N . . 114.9 ?
C10 N2 H2N . . 114.9 ?
C12 N3 C11 . . 112.81(8) ?
C12 N4 C13 . . 113.58(9) ?
C11 N5 C13 . . 114.85(9) ?
C13 N6 C15 . . 122.09(10) ?
C13 N6 C14 . . 119.97(9) ?
C15 N6 C14 . . 117.57(9) ?
C6 C1 C2 . . 120.93(10) ?
C6 C1 S1 . . 121.56(9) ?
C2 C1 S1 . . 117.16(8) ?
C3 C2 C1 . . 119.53(11) ?
C3 C2 C7 . . 116.72(10) ?
C1 C2 C7 . . 123.62(10) ?
C4 C3 C2 . . 119.96(12) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.04(11) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 122.53(12) ?
C4 C5 H5 . . 118.7 ?
C6 C5 H5 . . 118.7 ?
C5 C6 C1 . . 116.95(11) ?
C5 C6 C9 . . 117.13(11) ?
C1 C6 C9 . . 125.92(11) ?
O3 C7 O4 . . 124.01(11) ?
O3 C7 C2 . . 124.89(11) ?
O4 C7 C2 . . 110.97(10) ?
O4 C8 H8A . . 109.5 ?
O4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O5 C10 N1 . . 124.11(10) ?
O5 C10 N2 . . 120.60(10) ?
N1 C10 N2 . . 115.29(9) ?
N5 C11 N3 . . 126.34(9) ?
N5 C11 N2 . . 120.00(9) ?
N3 C11 N2 . . 113.67(8) ?
N4 C12 N3 . . 128.15(9) ?
N4 C12 O6 . . 119.67(9) ?
N3 C12 O6 . . 112.18(9) ?
N6 C13 N5 . . 116.63(9) ?
N6 C13 N4 . . 119.11(9) ?
N5 C13 N4 . . 124.26(9) ?
N6 C14 H14A . . 109.5 ?
N6 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
N6 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N6 C15 H15A . . 109.5 ?
N6 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
N6 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O6 C16 C17 . . 105.26(9) ?
O6 C16 H16A . . 110.7 ?
C17 C16 H16A . . 110.7 ?
O6 C16 H16B . . 110.7 ?
C17 C16 H16B . . 110.7 ?
H16A C16 H16B . . 108.8 ?
F3 C17 F2 . . 108.69(13) ?
F3 C17 F1 . . 107.18(11) ?
F2 C17 F1 . . 106.45(11) ?
F3 C17 C16 . . 112.73(12) ?
F2 C17 C16 . . 112.14(11) ?
F1 C17 C16 . . 109.34(11) ?
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
S1 O1 . 1.4274(9) ?
S1 O2 . 1.4337(8) ?
S1 N1 . 1.6507(9) ?
S1 C1 . 1.7765(11) ?
O3 C7 . 1.2044(15) ?
O4 C7 . 1.3385(14) ?
O4 C8 . 1.4444(16) ?
O5 C10 . 1.2094(13) ?
O6 C12 . 1.3381(12) ?
O6 C16 . 1.4311(12) ?
N1 C10 . 1.3771(13) ?
N1 H1N . 0.8800 ?
N2 C11 . 1.3753(13) ?
N2 C10 . 1.3884(13) ?
N2 H2N . 0.8800 ?
N3 C12 . 1.3378(13) ?
N3 C11 . 1.3429(12) ?
N4 C12 . 1.3179(13) ?
N4 C13 . 1.3602(14) ?
N5 C11 . 1.3258(12) ?
N5 C13 . 1.3561(13) ?
N6 C13 . 1.3333(13) ?
N6 C15 . 1.4566(15) ?
N6 C14 . 1.4656(15) ?
C1 C6 . 1.4090(16) ?
C1 C2 . 1.4122(15) ?
C2 C3 . 1.3906(16) ?
C2 C7 . 1.5020(16) ?
C3 C4 . 1.389(2) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.374(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.4016(17) ?
C5 H5 . 0.9500 ?
C6 C9 . 1.5076(19) ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C16 C17 . 1.5000(17) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 F3 . 1.3216(19) ?
C17 F2 . 1.3332(16) ?
C17 F1 . 1.3449(15) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
N1 H1N N5 . 0.88 1.95 2.6410(13) 135 y
N2 H2N N3 2_656 0.88 2.03 2.8998(12) 172 y
C9 H9A O5 . 0.98 2.42 3.2253(16) 139 y
C14 H14B O3 . 0.98 2.59 3.4363(16) 145 y
C14 H14C O5 6_565 0.98 2.42 3.2637(14) 143 y
C15 H15A N4 . 0.98 2.33 2.7695(15) 107 n
C16 H16A O2 5_666 0.99 2.55 3.4209(14) 147 y
C16 H16B O1 3_545 0.99 2.32 3.2325(14) 153 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
O1 S1 N1 C10 . . . . 64.66(10) ?
O2 S1 N1 C10 . . . . -168.53(9) ?
C1 S1 N1 C10 . . . . -53.90(10) ?
O1 S1 C1 C6 . . . . -8.55(11) ?
O2 S1 C1 C6 . . . . -139.44(9) ?
N1 S1 C1 C6 . . . . 109.28(9) ?
O1 S1 C1 C2 . . . . 164.73(8) ?
O2 S1 C1 C2 . . . . 33.84(10) ?
N1 S1 C1 C2 . . . . -77.44(9) ?
C6 C1 C2 C3 . . . . 2.50(16) ?
S1 C1 C2 C3 . . . . -170.82(9) ?
C6 C1 C2 C7 . . . . -173.24(10) ?
S1 C1 C2 C7 . . . . 13.44(14) ?
C1 C2 C3 C4 . . . . -0.85(17) ?
C7 C2 C3 C4 . . . . 175.18(11) ?
C2 C3 C4 C5 . . . . -1.03(19) ?
C3 C4 C5 C6 . . . . 1.33(19) ?
C4 C5 C6 C1 . . . . 0.28(17) ?
C4 C5 C6 C9 . . . . -179.79(12) ?
C2 C1 C6 C5 . . . . -2.19(16) ?
S1 C1 C6 C5 . . . . 170.84(9) ?
C2 C1 C6 C9 . . . . 177.89(11) ?
S1 C1 C6 C9 . . . . -9.08(16) ?
C8 O4 C7 O3 . . . . -0.53(17) ?
C8 O4 C7 C2 . . . . -176.61(10) ?
C3 C2 C7 O3 . . . . -127.73(13) ?
C1 C2 C7 O3 . . . . 48.12(17) ?
C3 C2 C7 O4 . . . . 48.31(14) ?
C1 C2 C7 O4 . . . . -135.84(11) ?
S1 N1 C10 O5 . . . . -7.42(16) ?
S1 N1 C10 N2 . . . . 173.18(8) ?
C11 N2 C10 O5 . . . . -177.04(11) ?
C11 N2 C10 N1 . . . . 2.38(16) ?
C13 N5 C11 N3 . . . . -0.51(15) ?
C13 N5 C11 N2 . . . . 179.32(9) ?
C12 N3 C11 N5 . . . . 0.02(15) ?
C12 N3 C11 N2 . . . . -179.81(9) ?
C10 N2 C11 N5 . . . . -8.96(17) ?
C10 N2 C11 N3 . . . . 170.89(10) ?
C13 N4 C12 N3 . . . . -0.72(15) ?
C13 N4 C12 O6 . . . . 179.68(9) ?
C11 N3 C12 N4 . . . . 0.66(15) ?
C11 N3 C12 O6 . . . . -179.72(9) ?
C16 O6 C12 N4 . . . . 3.04(14) ?
C16 O6 C12 N3 . . . . -176.62(9) ?
C15 N6 C13 N5 . . . . -177.58(10) ?
C14 N6 C13 N5 . . . . -4.83(14) ?
C15 N6 C13 N4 . . . . 1.92(15) ?
C14 N6 C13 N4 . . . . 174.67(9) ?
C11 N5 C13 N6 . . . . 179.90(9) ?
C11 N5 C13 N4 . . . . 0.43(14) ?
C12 N4 C13 N6 . . . . -179.33(9) ?
C12 N4 C13 N5 . . . . 0.12(14) ?
C12 O6 C16 C17 . . . . 176.05(10) ?
O6 C16 C17 F3 . . . . -63.38(13) ?
O6 C16 C17 F2 . . . . 59.68(14) ?
O6 C16 C17 F1 . . . . 177.50(10) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 83452
