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#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234897.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_7234897
loop_
_publ_author_name
'Ling Chen'
'Shao-Yun Yin'
'Mei Pan'
'Kai Wu'
'Hai-Ping Wang'
'Ya-Nan Fan'
'Cheng-Yong Su'
_publ_section_title
;
 A naked eye colorimetric sensor for alcohol vapor discrimination and
 amplified spontaneous emission (ASE) from a highly fluorescent
 excited-state intramolecular proton transfer (ESIPT) molecule
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6962
_journal_page_last               6966
_journal_paper_doi               10.1039/C6TC01308B
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C29 H17 F3 N2 O5, C3 H7 N O, C2 H6 O'
_chemical_formula_sum            'C34 H30 F3 N3 O7'
_chemical_formula_weight         649.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                91.976(4)
_cell_angle_beta                 92.533(4)
_cell_angle_gamma                113.252(5)
_cell_formula_units_Z            2
_cell_length_a                   10.4101(6)
_cell_length_b                   12.6325(6)
_cell_length_c                   13.2754(6)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2450
_cell_measurement_theta_min      3.3150
_cell_volume                     1599.86(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         3.074
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6825
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0756P)²+0.7739P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1921
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4631
_reflns_number_total             6825
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-6962.cif
_cod_data_source_block           1
_cod_database_code               7234897
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C1-O1AA = C1-C2AB
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2-C1
 1.5 with sigma of 0.02
 C2AB-C1
 1.5 with sigma of 0.02
 C2-C1 = C2AB-C1
 1.5 with sigma of 0.02
 C2AB-C1 = C2-C1
 1.5 with sigma of 0.02
 C2AB-C1
 1.53 with sigma of 0.02
 C2AB-C1
 1.53 with sigma of 0.02
 C2-C1
 1.53 with sigma of 0.02
 C2AB-C1 \\sim C1-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H1BD)=Sof(H1BE)=Sof(C2AB)=Sof(H2AB)=Sof(H2AC)=Sof(H2AD)=1-FVAR(1)
 Sof(H1AC)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1AC,H1AB), C1(H1BD,H1BE)
5.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AB), C26(H26), C22(H22), C32(H32), C25(H25), C5(H5A), C28(H28),
 C2AA(H2AA), C14(H14), C29(H29), C23(H23), C20(H20), C13(H13), C19(H19),
 C16(H16)
5.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C2AB(H2AB,H2AC,H2AD), C2(H2A,H2B,H2C)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O0AA(H0AA), O1AA(H1AA)
;
loop_
_space_group_symop_operation_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_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
F2 F 0.9373(2) 0.39728(19) 0.15222(17) 0.0914(7) Uani 1 1 d . . . . .
F1 F 0.0131(3) -0.3827(2) 0.37068(18) 0.1050(8) Uani 1 1 d . . . . .
F3 F -0.2442(2) -0.2424(2) -0.20822(18) 0.1060(9) Uani 1 1 d . . . . .
O5 O 0.4483(3) 0.2920(2) -0.07388(19) 0.0780(8) Uani 1 1 d . . . . .
O3 O 0.5882(3) 0.2475(2) 0.57740(15) 0.0650(6) Uani 1 1 d . . . . .
H3 H 0.5816 0.2975 0.6153 0.098 Uiso 1 1 calc GR . . . .
O6 O 0.9064(3) -0.1531(2) 0.54392(18) 0.0687(6) Uani 1 1 d . . . . .
O0AA O 0.7604(3) -0.0395(2) 0.48383(15) 0.0636(6) Uani 1 1 d . . . . .
H0AA H 0.8105 -0.0752 0.4927 0.095 Uiso 1 1 calc GR . . . .
O1 O 0.7406(3) -0.1103(2) 0.32569(17) 0.0723(7) Uani 1 1 d . . . . .
O4 O 0.4974(2) 0.3269(2) 0.46207(16) 0.0621(6) Uani 1 1 d . . . . .
N3 N 0.8856(3) -0.3322(3) 0.5787(3) 0.0732(8) Uani 1 1 d . . . . .
N2 N 0.3528(2) 0.0888(2) -0.00463(16) 0.0456(6) Uani 1 1 d . . . . .
N1 N 0.4262(2) 0.06155(19) 0.14690(15) 0.0410(5) Uani 1 1 d . . . . .
C30 C 1.0305(4) -0.2976(4) 0.6122(3) 0.0875(12) Uani 1 1 d . . . . .
H30A H 1.0370 -0.3130 0.6822 0.131 Uiso 1 1 calc GR . . . .
H30B H 1.0799 -0.2165 0.6040 0.131 Uiso 1 1 calc GR . . . .
H30C H 1.0711 -0.3402 0.5728 0.131 Uiso 1 1 calc GR . . . .
C0AA C 0.8008(4) 0.4506(3) 0.0350(3) 0.0651(9) Uani 1 1 d . . . . .
H0AB H 0.8750 0.5212 0.0291 0.078 Uiso 1 1 calc R . . . .
C26 C -0.1172(3) -0.2161(3) -0.0523(3) 0.0651(9) Uani 1 1 d . . . . .
H26 H -0.1939 -0.2733 -0.0262 0.078 Uiso 1 1 calc R . . . .
C22 C 0.0984(4) -0.1870(3) 0.3396(2) 0.0671(9) Uani 1 1 d . . . . .
H22 H 0.0587 -0.1730 0.3973 0.081 Uiso 1 1 calc R . . . .
C6 C 0.8124(3) 0.3719(3) 0.0993(2) 0.0606(8) Uani 1 1 d . . . . .
C32 C 0.8382(4) -0.2562(4) 0.5472(3) 0.0689(9) Uani 1 1 d . . . . .
H32 H 0.7439 -0.2837 0.5255 0.083 Uiso 1 1 calc R . . . .
C25 C 0.0051(3) -0.1585(3) 0.0067(2) 0.0564(8) Uani 1 1 d . . . . .
H25 H 0.0100 -0.1766 0.0737 0.068 Uiso 1 1 calc R . . . .
C21 C 0.0865(4) -0.2948(3) 0.3124(2) 0.0636(9) Uani 1 1 d . . . . .
C4 C 0.5773(3) 0.2393(2) 0.05761(19) 0.0448(6) Uani 1 1 d . . . . .
C3 C 0.5649(3) 0.3164(3) -0.0124(2) 0.0537(8) Uani 1 1 d . . . . .
C12 C 0.6375(3) 0.0221(2) 0.36420(19) 0.0412(6) Uani 1 1 d . . . . .
C17 C 0.5450(3) 0.2576(3) 0.4847(2) 0.0453(7) Uani 1 1 d . . . . .
C5 C 0.7053(3) 0.2683(3) 0.1122(2) 0.0522(7) Uani 1 1 d . . . . .
H5A H 0.7176 0.2176 0.1569 0.063 Uiso 1 1 calc R . . . .
C15 C 0.7179(3) -0.0500(3) 0.3881(2) 0.0479(7) Uani 1 1 d . . . . .
C28 C -0.0127(4) -0.1040(3) -0.1912(2) 0.0666(9) Uani 1 1 d . . . . .
H28 H -0.0196 -0.0859 -0.2579 0.080 Uiso 1 1 calc R . . . .
C2AA C 0.6760(4) 0.4217(3) -0.0206(3) 0.0653(9) Uani 1 1 d . . . . .
H2AA H 0.6658 0.4739 -0.0646 0.078 Uiso 1 1 calc R . . . .
C27 C -0.1222(4) -0.1868(3) -0.1504(3) 0.0682(10) Uani 1 1 d . . . . .
C14 C 0.6279(3) 0.1014(2) 0.43497(19) 0.0414(6) Uani 1 1 d . . . . .
H14 H 0.6685 0.1077 0.4999 0.050 Uiso 1 1 calc R . . . .
C11 C 0.5586(3) 0.1715(2) 0.40994(18) 0.0394(6) Uani 1 1 d . . . . .
C29 C 0.1091(3) -0.0473(3) -0.1316(2) 0.0539(8) Uani 1 1 d . . . . .
H29 H 0.1847 0.0099 -0.1587 0.065 Uiso 1 1 calc R . . . .
C24 C 0.1211(3) -0.0741(2) -0.0317(2) 0.0445(6) Uani 1 1 d . . . . .
C23 C 0.1716(3) -0.0977(3) 0.2793(2) 0.0538(7) Uani 1 1 d . . . . .
H23 H 0.1814 -0.0228 0.2967 0.065 Uiso 1 1 calc R . . . .
C20 C 0.1441(4) -0.3201(3) 0.2301(3) 0.0642(9) Uani 1 1 d . . . . .
H20 H 0.1350 -0.3951 0.2143 0.077 Uiso 1 1 calc R . . . .
C8 C 0.2525(3) -0.0101(2) 0.02964(19) 0.0419(6) Uani 1 1 d . . . . .
C13 C 0.5722(3) 0.0099(2) 0.26794(19) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.5762 -0.0443 0.2203 0.050 Uiso 1 1 calc R . . . .
C19 C 0.2168(3) -0.2310(3) 0.1706(2) 0.0549(8) Uani 1 1 d . . . . .
H19 H 0.2576 -0.2462 0.1140 0.066 Uiso 1 1 calc R . . . .
C16 C 0.4944(3) 0.1601(2) 0.31371(19) 0.0411(6) Uani 1 1 d . . . . .
H16 H 0.4473 0.2067 0.2965 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5013(3) 0.0790(2) 0.24399(18) 0.0393(6) Uani 1 1 d . . . . .
C31 C 0.7950(6) -0.4539(4) 0.5779(7) 0.181(3) Uani 1 1 d . . . . .
H31A H 0.7691 -0.4743 0.6453 0.271 Uiso 1 1 calc GR . . . .
H31B H 0.8438 -0.4989 0.5528 0.271 Uiso 1 1 calc GR . . . .
H31C H 0.7123 -0.4691 0.5350 0.271 Uiso 1 1 calc GR . . . .
C18 C 0.2298(3) -0.1198(2) 0.19356(18) 0.0407(6) Uani 1 1 d . . . . .
C7 C 0.4555(3) 0.1306(2) 0.06654(19) 0.0422(6) Uani 1 1 d . . . . .
C9 C 0.2967(3) -0.0283(2) 0.12364(18) 0.0411(6) Uani 1 1 d . . . . .
O1AA O 0.5229(4) -0.6269(2) 0.71569(18) 0.0976(10) Uani 1 1 d D . . . .
H1AA H 0.5155 -0.6570 0.7701 0.146 Uiso 1 1 calc GR . . . .
C1 C 0.4209(9) -0.5748(7) 0.7045(6) 0.182(3) Uani 1 1 d D . . . .
H1AC H 0.4179 -0.5551 0.6348 0.218 Uiso 0.484(12) 1 calc R . P A 1
H1AB H 0.3297 -0.6337 0.7159 0.218 Uiso 0.484(12) 1 calc R . P A 1
H1BD H 0.3907 -0.5899 0.6334 0.218 Uiso 0.516(12) 1 calc R . P A 2
H1BE H 0.4783 -0.4928 0.7121 0.218 Uiso 0.516(12) 1 calc R . P A 2
C2AB C 0.2928(16) -0.5854(17) 0.7530(14) 0.219(10) Uiso 0.516(12) 1 d D U P A 2
H2AB H 0.2229 -0.6622 0.7398 0.328 Uiso 0.516(12) 1 calc GR . P A 2
H2AC H 0.2588 -0.5310 0.7264 0.328 Uiso 0.516(12) 1 calc GR . P A 2
H2AD H 0.3130 -0.5699 0.8246 0.328 Uiso 0.516(12) 1 calc GR . P A 2
C2 C 0.4395(12) -0.4729(9) 0.7680(8) 0.112(5) Uiso 0.484(12) 1 d D . P A 1
H2A H 0.4184 -0.4945 0.8359 0.168 Uiso 0.484(12) 1 calc GR . P A 1
H2B H 0.3775 -0.4390 0.7425 0.168 Uiso 0.484(12) 1 calc GR . P A 1
H2C H 0.5346 -0.4179 0.7674 0.168 Uiso 0.484(12) 1 calc GR . P A 1
H5 H 0.384(5) 0.209(5) -0.066(4) 0.130(18) Uiso 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'
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
C3 O5 H5 108(3) . .
C17 O3 H3 109.5 . .
C15 O0AA H0AA 109.5 . .
C30 N3 C31 117.9(4) . .
C32 N3 C30 120.8(3) . .
C32 N3 C31 121.2(4) . .
C7 N2 C8 107.4(2) . .
C7 N1 C10 129.3(2) . .
C7 N1 C9 107.2(2) . .
C9 N1 C10 123.1(2) . .
N3 C30 H30A 109.5 . .
N3 C30 H30B 109.5 . .
N3 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C6 C0AA H0AB 121.1 . .
C6 C0AA C2AA 117.8(3) . .
C2AA C0AA H0AB 121.1 . .
C25 C26 H26 121.0 . .
C27 C26 H26 121.0 . .
C27 C26 C25 118.1(3) . .
C21 C22 H22 120.8 . .
C21 C22 C23 118.3(3) . .
C23 C22 H22 120.8 . .
F2 C6 C0AA 118.6(3) . .
F2 C6 C5 118.3(3) . .
C5 C6 C0AA 123.1(3) . .
O6 C32 N3 125.8(3) . .
O6 C32 H32 117.1 . .
N3 C32 H32 117.1 . .
C26 C25 H25 119.2 . .
C26 C25 C24 121.5(3) . .
C24 C25 H25 119.2 . .
C22 C21 F1 118.4(3) . .
C22 C21 C20 123.5(3) . .
C20 C21 F1 118.2(3) . .
C3 C4 C7 117.9(3) . .
C5 C4 C3 118.4(3) . .
C5 C4 C7 123.7(3) . .
O5 C3 C4 122.6(3) . .
O5 C3 C2AA 117.8(3) . .
C2AA C3 C4 119.6(3) . .
C14 C12 C15 121.5(2) . .
C14 C12 C13 119.5(3) . .
C13 C12 C15 119.0(3) . .
O3 C17 C11 112.8(3) . .
O4 C17 O3 124.0(3) . .
O4 C17 C11 123.2(2) . .
C6 C5 C4 119.5(3) . .
C6 C5 H5A 120.3 . .
C4 C5 H5A 120.3 . .
O0AA C15 C12 112.6(3) . .
O1 C15 O0AA 124.4(3) . .
O1 C15 C12 123.0(3) . .
C27 C28 H28 120.7 . .
C27 C28 C29 118.6(3) . .
C29 C28 H28 120.7 . .
C0AA C2AA C3 121.5(3) . .
C0AA C2AA H2AA 119.3 . .
C3 C2AA H2AA 119.3 . .
F3 C27 C26 118.1(3) . .
C28 C27 F3 119.2(3) . .
C28 C27 C26 122.8(3) . .
C12 C14 H14 119.7 . .
C11 C14 C12 120.7(2) . .
C11 C14 H14 119.7 . .
C14 C11 C17 122.2(2) . .
C14 C11 C16 119.9(3) . .
C16 C11 C17 117.9(2) . .
C28 C29 H29 119.4 . .
C28 C29 C24 121.3(3) . .
C24 C29 H29 119.4 . .
C25 C24 C29 117.7(3) . .
C25 C24 C8 122.8(2) . .
C29 C24 C8 119.4(3) . .
C22 C23 H23 119.9 . .
C18 C23 C22 120.3(3) . .
C18 C23 H23 119.9 . .
C21 C20 H20 121.1 . .
C21 C20 C19 117.9(3) . .
C19 C20 H20 121.1 . .
N2 C8 C24 120.3(2) . .
C9 C8 N2 108.9(2) . .
C9 C8 C24 130.7(2) . .
C12 C13 H13 120.3 . .
C10 C13 C12 119.4(3) . .
C10 C13 H13 120.3 . .
C20 C19 H19 119.4 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19 119.4 . .
C11 C16 H16 120.3 . .
C10 C16 C11 119.3(3) . .
C10 C16 H16 120.3 . .
C13 C10 N1 119.5(2) . .
C16 C10 N1 119.2(2) . .
C16 C10 C13 121.2(2) . .
N3 C31 H31A 109.5 . .
N3 C31 H31B 109.5 . .
N3 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C23 C18 C9 121.0(3) . .
C19 C18 C23 118.9(3) . .
C19 C18 C9 120.0(2) . .
N2 C7 N1 110.2(2) . .
N2 C7 C4 122.2(2) . .
N1 C7 C4 127.5(2) . .
N1 C9 C18 122.7(2) . .
C8 C9 N1 106.3(2) . .
C8 C9 C18 131.1(2) . .
C1 O1AA H1AA 109.5 . .
O1AA C1 H1AC 107.5 . .
O1AA C1 H1AB 107.5 . .
O1AA C1 H1BD 103.3 . .
O1AA C1 H1BE 103.3 . .
O1AA C1 C2AB 135.7(11) . .
H1AC C1 H1AB 107.0 . .
H1BD C1 H1BE 105.2 . .
C2AB C1 H1BD 103.3 . .
C2AB C1 H1BE 103.3 . .
C2 C1 O1AA 119.2(7) . .
C2 C1 H1AC 107.5 . .
C2 C1 H1AB 107.5 . .
C1 C2AB H2AB 109.5 . .
C1 C2AB H2AC 109.5 . .
C1 C2AB H2AD 109.5 . .
H2AB C2AB H2AC 109.5 . .
H2AB C2AB H2AD 109.5 . .
H2AC C2AB H2AD 109.5 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F2 C6 1.363(4) .
F1 C21 1.363(3) .
F3 C27 1.367(4) .
O5 C3 1.354(4) .
O5 H5 1.01(5) .
O3 H3 0.8200 .
O3 C17 1.320(3) .
O6 C32 1.216(4) .
O0AA H0AA 0.8200 .
O0AA C15 1.312(3) .
O1 C15 1.200(4) .
O4 C17 1.205(3) .
N3 C30 1.439(5) .
N3 C32 1.312(5) .
N3 C31 1.451(5) .
N2 C8 1.382(3) .
N2 C7 1.321(3) .
N1 C10 1.441(3) .
N1 C7 1.369(3) .
N1 C9 1.390(3) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C0AA H0AB 0.9300 .
C0AA C6 1.370(5) .
C0AA C2AA 1.374(5) .
C26 H26 0.9300 .
C26 C25 1.380(4) .
C26 C27 1.371(5) .
C22 H22 0.9300 .
C22 C21 1.352(5) .
C22 C23 1.390(4) .
C6 C5 1.365(4) .
C32 H32 0.9300 .
C25 H25 0.9300 .
C25 C24 1.390(4) .
C21 C20 1.356(5) .
C4 C3 1.408(4) .
C4 C5 1.395(4) .
C4 C7 1.468(4) .
C3 C2AA 1.387(4) .
C12 C15 1.493(4) .
C12 C14 1.385(4) .
C12 C13 1.395(4) .
C17 C11 1.499(4) .
C5 H5A 0.9300 .
C28 H28 0.9300 .
C28 C27 1.356(5) .
C28 C29 1.379(4) .
C2AA H2AA 0.9300 .
C14 H14 0.9300 .
C14 C11 1.385(4) .
C11 C16 1.391(3) .
C29 H29 0.9300 .
C29 C24 1.393(4) .
C24 C8 1.474(4) .
C23 H23 0.9300 .
C23 C18 1.384(4) .
C20 H20 0.9300 .
C20 C19 1.380(4) .
C8 C9 1.369(4) .
C13 H13 0.9300 .
C13 C10 1.384(4) .
C19 H19 0.9300 .
C19 C18 1.378(4) .
C16 H16 0.9300 .
C16 C10 1.382(4) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C18 C9 1.476(4) .
O1AA H1AA 0.8200 .
O1AA C1 1.458(7) .
C1 H1AC 0.9700 .
C1 H1AB 0.9700 .
C1 H1BD 0.9700 .
C1 H1BE 0.9700 .
C1 C2AB 1.467(7) .
C1 C2 1.456(6) .
C2AB H2AB 0.9600 .
C2AB H2AC 0.9600 .
C2AB H2AD 0.9600 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
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
F2 C6 C5 C4 -178.9(3) . . . .
F1 C21 C20 C19 179.2(3) . . . .
O5 C3 C2AA C0AA -176.4(3) . . . .
O3 C17 C11 C14 -8.7(4) . . . .
O3 C17 C11 C16 169.0(2) . . . .
O4 C17 C11 C14 172.5(3) . . . .
O4 C17 C11 C16 -9.8(4) . . . .
N2 C8 C9 N1 0.1(3) . . . .
N2 C8 C9 C18 179.4(3) . . . .
C30 N3 C32 O6 -0.9(6) . . . .
C0AA C6 C5 C4 0.3(5) . . . .
C26 C25 C24 C29 1.4(5) . . . .
C26 C25 C24 C8 179.2(3) . . . .
C22 C21 C20 C19 -1.1(6) . . . .
C22 C23 C18 C19 -1.5(4) . . . .
C22 C23 C18 C9 174.4(3) . . . .
C6 C0AA C2AA C3 -0.1(5) . . . .
C25 C26 C27 F3 -178.8(3) . . . .
C25 C26 C27 C28 0.0(6) . . . .
C25 C24 C8 N2 -165.9(3) . . . .
C25 C24 C8 C9 11.1(5) . . . .
C21 C22 C23 C18 0.2(5) . . . .
C21 C20 C19 C18 -0.4(5) . . . .
C4 C3 C2AA C0AA 3.0(5) . . . .
C3 C4 C5 C6 2.6(5) . . . .
C3 C4 C7 N2 19.0(4) . . . .
C3 C4 C7 N1 -157.8(3) . . . .
C12 C14 C11 C17 179.5(2) . . . .
C12 C14 C11 C16 1.8(4) . . . .
C12 C13 C10 N1 -176.0(2) . . . .
C12 C13 C10 C16 0.1(4) . . . .
C17 C11 C16 C10 -178.0(2) . . . .
C5 C4 C3 O5 175.1(3) . . . .
C5 C4 C3 C2AA -4.2(5) . . . .
C5 C4 C7 N2 -158.9(3) . . . .
C5 C4 C7 N1 24.4(5) . . . .
C15 C12 C14 C11 176.9(2) . . . .
C15 C12 C13 C10 -177.9(2) . . . .
C28 C29 C24 C25 -1.2(5) . . . .
C28 C29 C24 C8 -179.1(3) . . . .
C2AA C0AA C6 F2 177.6(3) . . . .
C2AA C0AA C6 C5 -1.6(6) . . . .
C27 C26 C25 C24 -0.9(5) . . . .
C27 C28 C29 C24 0.4(5) . . . .
C14 C12 C15 O0AA 8.0(4) . . . .
C14 C12 C15 O1 -171.9(3) . . . .
C14 C12 C13 C10 1.4(4) . . . .
C14 C11 C16 C10 -0.3(4) . . . .
C11 C16 C10 N1 175.5(2) . . . .
C11 C16 C10 C13 -0.7(4) . . . .
C29 C28 C27 F3 179.1(3) . . . .
C29 C28 C27 C26 0.3(6) . . . .
C29 C24 C8 N2 11.8(4) . . . .
C29 C24 C8 C9 -171.2(3) . . . .
C24 C8 C9 N1 -177.1(3) . . . .
C24 C8 C9 C18 2.2(5) . . . .
C23 C22 C21 F1 -179.1(3) . . . .
C23 C22 C21 C20 1.1(6) . . . .
C23 C18 C9 N1 73.2(4) . . . .
C23 C18 C9 C8 -106.0(4) . . . .
C20 C19 C18 C23 1.6(5) . . . .
C20 C19 C18 C9 -174.4(3) . . . .
C8 N2 C7 N1 0.3(3) . . . .
C8 N2 C7 C4 -176.9(3) . . . .
C13 C12 C15 O0AA -172.8(2) . . . .
C13 C12 C15 O1 7.4(4) . . . .
C13 C12 C14 C11 -2.4(4) . . . .
C19 C18 C9 N1 -110.9(3) . . . .
C19 C18 C9 C8 69.9(4) . . . .
C10 N1 C7 N2 -173.7(3) . . . .
C10 N1 C7 C4 3.3(5) . . . .
C10 N1 C9 C8 174.0(2) . . . .
C10 N1 C9 C18 -5.3(4) . . . .
C31 N3 C32 O6 -179.0(5) . . . .
C7 N2 C8 C24 177.3(3) . . . .
C7 N2 C8 C9 -0.3(3) . . . .
C7 N1 C10 C13 -110.4(3) . . . .
C7 N1 C10 C16 73.4(4) . . . .
C7 N1 C9 C8 0.0(3) . . . .
C7 N1 C9 C18 -179.3(3) . . . .
C7 C4 C3 O5 -2.9(5) . . . .
C7 C4 C3 C2AA 177.8(3) . . . .
C7 C4 C5 C6 -179.5(3) . . . .
C9 N1 C10 C13 77.0(3) . . . .
C9 N1 C10 C16 -99.2(3) . . . .
C9 N1 C7 N2 -0.2(3) . . . .
C9 N1 C7 C4 176.8(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339109
