##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_journal_date_recd_electronic     2006-03-14
_journal_date_accepted     2006-03-20
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      5
_journal_page_first     o1836
_journal_page_last     o1838
_journal_paper_category     EO
_journal_coeditor_code     DN2016
_publ_contact_author
;
Prof Guo-Nian Zhu
College of Agriculture and Biotechnology
Zhejiang University
Hangzhou, 310029
P. R. China
;
_publ_contact_author_email     'zhugn@zj.com'
_publ_section_title
;
2-(4-chlorophenyl)-N-(3-cyano-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-
1H-pyrazol-5-yl)-3-methylbutanamide
;
loop_
    _publ_author_name
    _publ_author_address
    'Jing-Li Cheng'
;
College of Agriculture and Biotechnology
Zhejiang University
Hangzhou, People's Republic of China
;
    'Fang-Lin Wei'
;
College of Agriculture and Biotechnology
Zhejiang University
Hangzhou, People's Republic of China
;
    'Wen-Jun Gui'
;
College of Agriculture and Biotechnology
Zhejiang University
Hangzhou, People's Republic of China
;
    'Guo-Nian Zhu'
;
College of Agriculture and Biotechnology
Zhejiang University
Hangzhou, People's Republic of China
;
data_I
_chemical_name_systematic
;
2-(4-chlorophenyl)-N-{3-cyano-1-[2,6-dichloro-4-
(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-3-methylbutanamide
ethanol solvate
;
_chemical_formula_moiety     'C22 H16 Cl3 F3 N4 O, C2 H6 O'
_chemical_formula_sum     'C24 H22 Cl3 F3 N4 O2 '
_chemical_formula_iupac     'C22 H16 Cl3 F3 N4 O, C2 H6 O'
_chemical_formula_weight     561.82
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_site_id
    _symmetry_equiv_pos_as_xyz
    1 '+X,+Y,+Z'
    2 '-X,-Y,-Z'
_cell_length_a     10.139(4)
_cell_length_b     10.652(5)
_cell_length_c     12.827(7)
_cell_angle_alpha     73.255(18)
_cell_angle_beta     83.517(19)
_cell_angle_gamma     89.185(15)
_cell_volume     1317.9(11)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     10553
_cell_measurement_theta_min     3.1
_cell_measurement_theta_max     27.6
_cell_measurement_temperature     243.0(10)
_exptl_crystal_description     'chunk'
_exptl_crystal_colour     'colorless'
_exptl_crystal_size_max     0.33
_exptl_crystal_size_mid     0.28
_exptl_crystal_size_min     0.27
_exptl_crystal_density_diffrn     1.416
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     576.00
_exptl_absorpt_coefficient_mu     0.397
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
ABSCOR (Higashi, 1995)
;
_exptl_absorpt_correction_T_min     0.874
_exptl_absorpt_correction_T_max     0.898
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type     'Rigaku RAXIS-RAPID'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     10.00
_diffrn_reflns_number     12934
_diffrn_reflns_av_R_equivalents     0.026
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.974
_diffrn_measured_fraction_theta_full     0.974
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     13
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     13
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     16
_refine_special_details
;
    Refinement using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     5889
_reflns_number_gt     4011
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_gt     0.0532
_refine_ls_wR_factor_ref     0.1884
_refine_ls_goodness_of_fit_ref     1.008
_refine_ls_number_reflns     5889
_refine_ls_number_parameters     353
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                                'w = 1/[0.0038Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_shift/su_max     0.000
_refine_diff_density_max     0.68
_refine_diff_density_min     -0.39
_refine_ls_extinction_method     'Larson (1970) eq. 22'
_refine_ls_extinction_coef      5E1(3)
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'H' 'H' 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
    'O' 'O' 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'N' 'N' 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'F' 'F' 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
    'Cl' 'Cl' 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
_computing_data_collection     'PROCESS-AUTO (Rigaku, 1998)'
_computing_cell_refinement     'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction     'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
_computing_structure_solution     'SIR97 (Altomare et al.,  1993)'
_computing_structure_refinement     'CRYSTALS (Betteridge et al.,  2003)'
_computing_molecular_graphics
                      'ORTEP-3 for Windows (Farrugia,1997); PLATON (Spek, 2003)'
_computing_publication_material
                                  'CrystalStructure (Rigaku/MSC & Rigaku, 2004)'
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
    Cl Cl1 0.65691(6) 0.46618(6) 0.60751(6) 0.04682(18) Uani d . 1.00 . .
    Cl Cl2 0.31046(6) 0.86043(6) 0.58592(6) 0.0556(2) Uani d . 1.00 . .
    Cl Cl3 1.08516(12) 0.75635(12) 0.32400(9) 0.0927(3) Uani d . 1.00 . .
    F F11 0.5542(5) 0.9117(12) 0.1961(4) 0.126(2) Uani d P 0.60 . .
    F F12 0.6007(15) 0.7985(14) 0.1939(6) 0.143(3) Uani d P 0.40 . .
    F F21 0.7049(15) 0.7780(5) 0.2077(6) 0.131(3) Uani d P 0.60 . .
    F F22 0.7795(7) 0.8136(12) 0.2341(7) 0.119(3) Uani d P 0.40 . .
    F F31 0.7303(7) 0.9478(6) 0.2456(5) 0.119(2) Uani d P 0.60 . .
    F F32 0.663(2) 0.9720(9) 0.2304(11) 0.158(7) Uani d P 0.40 . .
    O O1 0.59450(19) 0.8346(2) 0.71835(19) 0.0559(5) Uani d . 1.00 . .
    O O2 0.7557(2) 0.3988(2) 0.9094(2) 0.0638(6) Uani d . 1.00 . .
    N N1 0.60967(19) 0.6159(2) 0.79787(18) 0.0411(5) Uani d . 1.00 . .
    N N2 0.0421(2) 0.4153(3) 0.8966(2) 0.0749(9) Uani d . 1.00 . .
    N N3 0.30053(18) 0.5610(2) 0.70663(18) 0.0403(5) Uani d . 1.00 . .
    N N4 0.42740(18) 0.60374(19) 0.69319(16) 0.0343(4) Uani d . 1.00 . .
    C C1 0.8094(2) 0.7483(2) 0.7663(2) 0.0445(6) Uani d . 1.00 . .
    C C2 0.6607(2) 0.7415(2) 0.7591(2) 0.0418(6) Uani d . 1.00 . .
    C C3 0.4789(2) 0.5846(2) 0.7910(2) 0.0376(6) Uani d . 1.00 . .
    C C4 0.3814(2) 0.5212(2) 0.8707(2) 0.0454(6) Uani d . 1.00 . .
    C C5 0.2747(2) 0.5115(2) 0.8145(2) 0.0436(6) Uani d . 1.00 . .
    C C6 0.1454(2) 0.4570(2) 0.8600(2) 0.0505(7) Uani d . 1.00 . .
    C C7 0.4875(2) 0.6694(2) 0.5859(2) 0.0364(5) Uani d . 1.00 . .
    C C8 0.5944(2) 0.6147(2) 0.5371(2) 0.0374(6) Uani d . 1.00 . .
    C C9 0.6488(2) 0.6748(2) 0.4315(2) 0.0427(6) Uani d . 1.00 . .
    C C10 0.5959(2) 0.7905(2) 0.3736(2) 0.0464(7) Uani d . 1.00 . .
    C C11 0.4913(2) 0.8490(2) 0.4204(2) 0.0469(7) Uani d . 1.00 . .
    C C12 0.4384(2) 0.7874(2) 0.5262(2) 0.0414(6) Uani d . 1.00 . .
    C C13 0.6503(3) 0.8537(3) 0.2561(2) 0.103(10) Uani d . 1.00 . .
    C C14 0.8453(3) 0.8655(2) 0.8070(2) 0.0548(8) Uani d . 1.00 . .
    C C15 0.9921(3) 0.8622(4) 0.8205(3) 0.0738(11) Uani d . 1.00 . .
    C C16 0.7614(3) 0.8620(4) 0.9134(3) 0.0770(12) Uani d . 1.00 . .
    C C17 0.8803(2) 0.7533(2) 0.6553(2) 0.0441(6) Uani d . 1.00 . .
    C C18 0.9586(2) 0.6502(3) 0.6419(2) 0.0602(8) Uani d . 1.00 . .
    C C19 1.0228(3) 0.6506(3) 0.5421(2) 0.0636(9) Uani d . 1.00 . .
    C C20 1.0063(2) 0.7552(3) 0.4521(2) 0.0546(8) Uani d . 1.00 . .
    C C21 0.9291(3) 0.8582(2) 0.4618(2) 0.0540(8) Uani d . 1.00 . .
    C C22 0.8663(2) 0.8564(2) 0.5630(2) 0.0547(8) Uani d . 1.00 . .
    C C23 0.7399(8) 0.2580(4) 0.9667(11) 0.101(3) Uani d P 1.00 . .
    C C24 0.6004(11) 0.2233(13) 0.9485(18) 0.146(5) Uani d P 1.00 . .
    H H1 0.8332 0.6699 0.8176 0.053 Uiso c R 1.00 . .
    H H4 0.3858 0.4908 0.9475 0.054 Uiso c R 1.00 . .
    H H9 0.7219 0.6372 0.3989 0.051 Uiso c R 1.00 . .
    H H11 0.4570 0.9297 0.3803 0.056 Uiso c R 1.00 . .
    H H14 0.8283 0.9445 0.7532 0.066 Uiso c R 1.00 . .
    H H18 0.9680 0.5772 0.7038 0.072 Uiso c R 1.00 . .
    H H19 1.0779 0.5800 0.5350 0.076 Uiso c R 1.00 . .
    H H21 0.9189 0.9302 0.3994 0.065 Uiso c R 1.00 . .
    H H22 0.8119 0.9277 0.5697 0.066 Uiso c R 1.00 . .
    H H151 1.0154 0.9357 0.8430 0.089 Uiso c R 1.00 . .
    H H152 1.0423 0.8651 0.7527 0.089 Uiso c R 1.00 . .
    H H153 1.0106 0.7838 0.8744 0.089 Uiso c R 1.00 . .
    H H161 0.7905 0.9297 0.9405 0.092 Uiso c R 1.00 . .
    H H162 0.7702 0.7794 0.9657 0.092 Uiso c R 1.00 . .
    H H163 0.6710 0.8745 0.9006 0.092 Uiso c R 1.00 . .
    H H231 0.7475 0.2412 1.0442 0.121 Uiso c R 1.00 . .
    H H232 0.8059 0.2081 0.9355 0.121 Uiso c R 1.00 . .
    H H241 0.5378 0.2349 1.0068 0.175 Uiso c R 1.00 . .
    H H242 0.5784 0.2795 0.8798 0.175 Uiso c R 1.00 . .
    H H243 0.5973 0.1336 0.9475 0.175 Uiso c R 1.00 . .
    H H101 0.6637 0.5529 0.8233 0.048 Uiso d R 1.00 . .
    H H201 0.8386 0.4064 0.9116 0.071 Uiso d R 1.00 . .
_geom_special_details
;
?
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl1 C8 . . 1.731(2) ?
    Cl2 C12 . . 1.722(2) ?
    Cl3 C20 . . 1.741(3) ?
    F11 F12 . . 1.30(2) ?
    F11 F32 . . 1.45(2) ?
    F11 C13 . . 1.342(7) ?
    F12 F21 . . 1.10(2) ?
    F12 C13 . . 1.267(14) ?
    F21 F22 . . 0.985(17) ?
    F21 C13 . . 1.240(9) ?
    F22 F31 . . 1.549(15) ?
    F22 C13 . . 1.395(9) ?
    F31 F32 . . 0.75(2) ?
    F31 C13 . . 1.266(8) ?
    F32 C13 . . 1.212(10) ?
    O1 C2 . . 1.212(3) ?
    O2 C23 . . 1.470(5) ?
    N1 C2 . . 1.372(3) ?
    N1 C3 . . 1.390(3) ?
    N2 C6 . . 1.139(3) ?
    N3 N4 . . 1.346(2) ?
    N3 C5 . . 1.328(3) ?
    N4 C3 . . 1.373(3) ?
    N4 C7 . . 1.422(2) ?
    C1 C2 . . 1.524(3) ?
    C1 C14 . . 1.548(4) ?
    C1 C17 . . 1.508(4) ?
    C3 C4 . . 1.368(3) ?
    C4 C5 . . 1.388(3) ?
    C5 C6 . . 1.431(3) ?
    C7 C8 . . 1.395(3) ?
    C7 C12 . . 1.388(3) ?
    C8 C9 . . 1.375(3) ?
    C9 C10 . . 1.380(3) ?
    C10 C11 . . 1.388(4) ?
    C10 C13 . . 1.506(3) ?
    C11 C12 . . 1.375(3) ?
    C14 C15 . . 1.517(4) ?
    C14 C16 . . 1.515(5) ?
    C17 C18 . . 1.385(4) ?
    C17 C22 . . 1.382(3) ?
    C18 C19 . . 1.368(5) ?
    C19 C20 . . 1.379(4) ?
    C20 C21 . . 1.365(4) ?
    C21 C22 . . 1.376(4) ?
    C23 C24 . . 1.526(16) ?
    O2 H201 . . 0.850 ?
    N1 H101 . . 0.873 ?
    C1 H1 . . 0.950 ?
    C4 H4 . . 0.950 ?
    C9 H9 . . 0.950 ?
    C11 H11 . . 0.950 ?
    C14 H14 . . 0.950 ?
    C15 H151 . . 0.960 ?
    C15 H152 . . 0.960 ?
    C15 H153 . . 0.960 ?
    C16 H161 . . 0.960 ?
    C16 H162 . . 0.960 ?
    C16 H163 . . 0.960 ?
    C18 H18 . . 0.950 ?
    C19 H19 . . 0.950 ?
    C21 H21 . . 0.950 ?
    C22 H22 . . 0.950 ?
    C23 H232 . . 0.970 ?
    C23 H231 . . 0.970 ?
    C24 H241 . . 0.960 ?
    C24 H243 . . 0.960 ?
    C24 H242 . . 0.960 ?
loop_
    _geom_contact_atom_site_label_1
    _geom_contact_atom_site_label_2
    _geom_contact_distance
    _geom_contact_site_symmetry_1
    _geom_contact_site_symmetry_2
    _geom_contact_publ_flag
    Cl1 Cl3 3.5174(13) . 76602 ?
    Cl1 C8 3.567(2) . 66602 ?
    Cl2 F31 3.366(7) . 67602 ?
    Cl2 F32 3.375(15) . 67602 ?
    Cl3 Cl1 3.5174(13) . 76602 ?
    F11 O1 3.465(12) . 67602 ?
    F11 C24 3.20(2) . 66602 ?
    F12 C5 3.545(15) . 66602 ?
    F12 C24 2.94(2) . 66602 ?
    F21 N3 3.458(5) . 66602 ?
    F21 C5 3.179(7) . 66602 ?
    F21 C6 3.189(9) . 66602 ?
    F22 C6 3.476(13) . 66602 ?
    F31 Cl2 3.366(7) . 67602 ?
    F31 C15 3.372(8) . 77602 ?
    F32 Cl2 3.375(15) . 67602 ?
    F32 O1 3.43(2) . 67602 ?
    O1 F11 3.465(12) . 67602 ?
    O1 F32 3.43(2) . 67602 ?
    O1 C11 3.478(3) . 67602 ?
    O2 N1 2.839(2) . . ?
    O2 N2 2.895(3) . 65501 ?
    O2 C4 3.329(3) . 66702 ?
    N1 O2 2.839(2) . . ?
    N2 O2 2.895(3) . 45501 ?
    N2 C23 3.415(7) . 45501 ?
    N3 F21 3.458(5) . 66602 ?
    N3 C9 3.470(4) . 66602 ?
    C4 O2 3.329(3) . 66702 ?
    C5 F12 3.545(15) . 66602 ?
    C5 F21 3.179(7) . 66602 ?
    C6 F21 3.189(9) . 66602 ?
    C6 F22 3.476(13) . 66602 ?
    C8 Cl1 3.567(2) . 66602 ?
    C8 C8 3.525(3) . 66602 ?
    C9 N3 3.470(4) . 66602 ?
    C11 O1 3.478(3) . 67602 ?
    C15 F31 3.372(8) . 77602 ?
    C23 N2 3.415(7) . 65501 ?
    C24 F11 3.20(2) . 66602 ?
    C24 F12 2.94(2) . 66602 ?
    Cl1 H242 3.493 . . ?
    Cl1 H19 3.191 . 76602 ?
    Cl2 H11 3.418 . 67602 ?
    Cl2 H21 3.227 . 67602 ?
    Cl2 H22 2.916 . 67602 ?
    Cl2 H152 3.273 . 45501 ?
    Cl3 H232 3.301 . 76602 ?
    Cl3 H14 3.158 . 77602 ?
    Cl3 H151 3.569 . 77602 ?
    F11 H243 3.364 . 56401 ?
    F11 H243 2.676 . 66602 ?
    F11 H242 2.902 . 66602 ?
    F11 H163 3.287 . 67602 ?
    F12 H241 3.176 . 66602 ?
    F12 H243 2.805 . 66602 ?
    F12 H242 2.401 . 66602 ?
    F12 H161 3.502 . 55401 ?
    F12 H162 3.280 . 55401 ?
    F21 H242 3.326 . 66602 ?
    F21 H161 3.360 . 55401 ?
    F21 H162 3.096 . 55401 ?
    F22 H151 3.256 . 77602 ?
    F22 H161 3.599 . 55401 ?
    F22 H162 3.577 . 55401 ?
    F31 H231 3.425 . 56401 ?
    F31 H151 2.845 . 77602 ?
    F31 H152 3.074 . 77602 ?
    F32 H231 3.213 . 56401 ?
    F32 H151 3.369 . 77602 ?
    F32 H152 3.535 . 77602 ?
    O1 H241 3.497 . 66702 ?
    O1 H11 2.541 . 67602 ?
    O2 H1 2.870 . . ?
    O2 H4 2.723 . 66702 ?
    O2 H18 3.338 . . ?
    O2 H101 1.982 . . ?
    N1 H4 3.139 . 66702 ?
    N1 H241 3.524 . 66702 ?
    N1 H242 3.440 . . ?
    N1 H201 3.352 . . ?
    N2 H1 3.407 . 45501 ?
    N2 H232 3.179 . 45501 ?
    N2 H231 3.578 . 45501 ?
    N2 H18 2.753 . 45501 ?
    N2 H153 3.082 . 66702 ?
    N2 H162 3.095 . 66702 ?
    N2 H201 2.051 . 45501 ?
    N3 H9 2.842 . 66602 ?
    N3 H18 3.378 . 45501 ?
    N3 H19 3.292 . 45501 ?
    N4 H9 3.541 . 66602 ?
    C2 H241 3.491 . 66702 ?
    C3 H242 3.303 . . ?
    C4 H231 3.237 . 66702 ?
    C4 H4 3.476 . 66702 ?
    C4 H241 3.505 . . ?
    C4 H241 3.547 . 66702 ?
    C4 H242 3.220 . . ?
    C4 H162 3.544 . 66702 ?
    C5 H231 3.595 . 66702 ?
    C5 H9 3.533 . 66602 ?
    C5 H18 3.541 . 45501 ?
    C5 H162 3.532 . 66702 ?
    C6 H18 2.856 . 45501 ?
    C6 H162 3.034 . 66702 ?
    C6 H201 3.128 . 45501 ?
    C13 H242 3.586 . 66602 ?
    C14 H21 3.586 . 77602 ?
    C15 H231 3.324 . 76702 ?
    C15 H21 3.090 . 77602 ?
    C16 H241 3.177 . 66702 ?
    C16 H243 3.430 . 56501 ?
    C19 H19 3.123 . 76602 ?
    C21 H22 3.414 . 77602 ?
    C21 H152 3.392 . 77602 ?
    C22 H21 3.339 . 77602 ?
    C23 H4 3.360 . 66702 ?
    C23 H101 3.282 . . ?
    C23 H153 3.372 . 76702 ?
    C24 H4 3.558 . . ?
    C24 H101 3.450 . . ?
    C24 H163 3.181 . 66702 ?
    H1 O2 2.870 . . ?
    H1 N2 3.407 . 65501 ?
    H1 H4 3.545 . 66702 ?
    H1 H201 2.719 . . ?
    H232 Cl3 3.301 . 76602 ?
    H232 N2 3.179 . 65501 ?
    H232 H151 3.504 . 76702 ?
    H232 H153 3.251 . 76702 ?
    H232 H161 2.953 . 54501 ?
    H231 F31 3.425 . 54601 ?
    H231 F32 3.213 . 54601 ?
    H231 N2 3.578 . 65501 ?
    H231 C4 3.237 . 66702 ?
    H231 C5 3.595 . 66702 ?
    H231 C15 3.324 . 76702 ?
    H231 H4 3.166 . 66702 ?
    H231 H151 3.242 . 76702 ?
    H231 H152 3.479 . 76702 ?
    H231 H153 2.753 . 76702 ?
    H4 O2 2.723 . 66702 ?
    H4 N1 3.139 . 66702 ?
    H4 C4 3.476 . 66702 ?
    H4 C23 3.360 . 66702 ?
    H4 C24 3.558 . . ?
    H4 H1 3.545 . 66702 ?
    H4 H231 3.166 . 66702 ?
    H4 H4 2.843 . 66702 ?
    H4 H241 3.055 . . ?
    H4 H241 3.261 . 66702 ?
    H4 H242 3.201 . . ?
    H4 H101 2.828 . 66702 ?
    H4 H162 3.148 . 66702 ?
    H4 H201 3.128 . 66702 ?
    H241 F12 3.176 . 66602 ?
    H241 O1 3.497 . 66702 ?
    H241 N1 3.524 . 66702 ?
    H241 C2 3.491 . 66702 ?
    H241 C4 3.505 . . ?
    H241 C4 3.547 . 66702 ?
    H241 C16 3.177 . 66702 ?
    H241 H4 3.055 . . ?
    H241 H4 3.261 . 66702 ?
    H241 H162 3.104 . 66702 ?
    H241 H163 2.441 . 66702 ?
    H243 F11 3.364 . 54601 ?
    H243 F11 2.676 . 66602 ?
    H243 F12 2.805 . 66602 ?
    H243 C16 3.430 . 54501 ?
    H243 H243 3.341 . 65702 ?
    H243 H161 2.918 . 54501 ?
    H243 H163 3.055 . 54501 ?
    H243 H163 3.148 . 66702 ?
    H242 Cl1 3.493 . . ?
    H242 F11 2.902 . 66602 ?
    H242 F12 2.401 . 66602 ?
    H242 F21 3.326 . 66602 ?
    H242 N1 3.440 . . ?
    H242 C3 3.303 . . ?
    H242 C4 3.220 . . ?
    H242 C13 3.586 . 66602 ?
    H242 H4 3.201 . . ?
    H242 H101 2.910 . . ?
    H242 H163 3.587 . 66702 ?
    H9 N3 2.842 . 66602 ?
    H9 N4 3.541 . 66602 ?
    H9 C5 3.533 . 66602 ?
    H9 H19 3.052 . 76602 ?
    H11 Cl2 3.418 . 67602 ?
    H11 O1 2.541 . 67602 ?
    H11 H14 3.574 . 67602 ?
    H11 H22 3.194 . 67602 ?
    H14 Cl3 3.158 . 77602 ?
    H14 H11 3.574 . 67602 ?
    H14 H21 3.105 . 77602 ?
    H18 O2 3.338 . . ?
    H18 N2 2.753 . 65501 ?
    H18 N3 3.378 . 65501 ?
    H18 C5 3.541 . 65501 ?
    H18 C6 2.856 . 65501 ?
    H18 H201 2.936 . . ?
    H19 Cl1 3.191 . 76602 ?
    H19 N3 3.292 . 65501 ?
    H19 C19 3.123 . 76602 ?
    H19 H9 3.052 . 76602 ?
    H19 H19 2.735 . 76602 ?
    H21 Cl2 3.227 . 67602 ?
    H21 C14 3.586 . 77602 ?
    H21 C15 3.090 . 77602 ?
    H21 C22 3.339 . 77602 ?
    H21 H14 3.105 . 77602 ?
    H21 H22 3.256 . 77602 ?
    H21 H151 3.025 . 77602 ?
    H21 H152 2.472 . 77602 ?
    H22 Cl2 2.916 . 67602 ?
    H22 C21 3.414 . 77602 ?
    H22 H11 3.194 . 67602 ?
    H22 H21 3.256 . 77602 ?
    H101 O2 1.982 . . ?
    H101 C23 3.282 . . ?
    H101 C24 3.450 . . ?
    H101 H4 2.828 . 66702 ?
    H101 H242 2.910 . . ?
    H101 H201 2.493 . . ?
    H151 Cl3 3.569 . 77602 ?
    H151 F22 3.256 . 77602 ?
    H151 F31 2.845 . 77602 ?
    H151 F32 3.369 . 77602 ?
    H151 H232 3.504 . 76702 ?
    H151 H231 3.242 . 76702 ?
    H151 H21 3.025 . 77602 ?
    H152 Cl2 3.273 . 65501 ?
    H152 F31 3.074 . 77602 ?
    H152 F32 3.535 . 77602 ?
    H152 C21 3.392 . 77602 ?
    H152 H231 3.479 . 76702 ?
    H152 H21 2.472 . 77602 ?
    H153 N2 3.082 . 66702 ?
    H153 C23 3.372 . 76702 ?
    H153 H232 3.251 . 76702 ?
    H153 H231 2.753 . 76702 ?
    H153 H201 3.411 . 76702 ?
    H161 F12 3.502 . 55601 ?
    H161 F21 3.360 . 55601 ?
    H161 F22 3.599 . 55601 ?
    H161 H232 2.953 . 56501 ?
    H161 H243 2.918 . 56501 ?
    H162 F12 3.280 . 55601 ?
    H162 F21 3.096 . 55601 ?
    H162 F22 3.577 . 55601 ?
    H162 N2 3.095 . 66702 ?
    H162 C4 3.544 . 66702 ?
    H162 C5 3.532 . 66702 ?
    H162 C6 3.034 . 66702 ?
    H162 H4 3.148 . 66702 ?
    H162 H241 3.104 . 66702 ?
    H163 F11 3.287 . 67602 ?
    H163 C24 3.181 . 66702 ?
    H163 H241 2.441 . 66702 ?
    H163 H243 3.055 . 56501 ?
    H163 H243 3.148 . 66702 ?
    H163 H242 3.587 . 66702 ?
    H201 N1 3.352 . . ?
    H201 N2 2.051 . 65501 ?
    H201 C6 3.128 . 65501 ?
    H201 H1 2.719 . . ?
    H201 H4 3.128 . 66702 ?
    H201 H18 2.936 . . ?
    H201 H101 2.493 . . ?
    H201 H153 3.411 . 76702 ?
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_2
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    F12 F11 F32 . . . 102.9(10) ?
    F12 F11 C13 . . . 57.4(7) ?
    F32 F11 C13 . . . 51.2(5) ?
    F11 F12 F21 . . . 118.6(13) ?
    F11 F12 C13 . . . 63.2(7) ?
    F21 F12 C13 . . . 62.8(8) ?
    F12 F21 F22 . . . 140.3(13) ?
    F12 F21 C13 . . . 65.2(9) ?
    F22 F21 C13 . . . 76.7(8) ?
    F21 F22 F31 . . . 104.3(9) ?
    F21 F22 C13 . . . 59.9(7) ?
    F31 F22 C13 . . . 50.6(5) ?
    F22 F31 F32 . . . 120.7(13) ?
    F22 F31 C13 . . . 58.4(4) ?
    F32 F31 C13 . . . 68.5(11) ?
    F11 F32 F31 . . . 132.3(14) ?
    F11 F32 C13 . . . 59.6(9) ?
    F31 F32 C13 . . . 76.3(10) ?
    C2 N1 C3 . . . 122.8(2) ?
    N4 N3 C5 . . . 103.4(2) ?
    N3 N4 C3 . . . 112.55(18) ?
    N3 N4 C7 . . . 119.0(2) ?
    C3 N4 C7 . . . 128.25(19) ?
    C2 C1 C14 . . . 111.2(2) ?
    C2 C1 C17 . . . 107.6(2) ?
    C14 C1 C17 . . . 113.3(2) ?
    O1 C2 N1 . . . 122.6(2) ?
    O1 C2 C1 . . . 124.6(2) ?
    N1 C2 C1 . . . 112.7(2) ?
    N1 C3 N4 . . . 123.1(2) ?
    N1 C3 C4 . . . 130.6(2) ?
    N4 C3 C4 . . . 106.0(2) ?
    C3 C4 C5 . . . 104.6(2) ?
    N3 C5 C4 . . . 113.4(2) ?
    N3 C5 C6 . . . 119.2(2) ?
    C4 C5 C6 . . . 127.4(2) ?
    N2 C6 C5 . . . 179.0(3) ?
    N4 C7 C8 . . . 120.7(2) ?
    N4 C7 C12 . . . 120.7(2) ?
    C8 C7 C12 . . . 118.6(2) ?
    Cl1 C8 C7 . . . 120.16(17) ?
    Cl1 C8 C9 . . . 118.91(19) ?
    C7 C8 C9 . . . 120.9(2) ?
    C8 C9 C10 . . . 119.1(2) ?
    C9 C10 C11 . . . 121.5(2) ?
    C9 C10 C13 . . . 119.5(2) ?
    C11 C10 C13 . . . 119.0(2) ?
    C10 C11 C12 . . . 118.5(2) ?
    Cl2 C12 C7 . . . 119.64(18) ?
    Cl2 C12 C11 . . . 118.9(2) ?
    C7 C12 C11 . . . 121.4(2) ?
    F11 C13 F12 . . . 59.5(8) ?
    F11 C13 F21 . . . 105.9(7) ?
    F11 C13 F22 . . . 135.9(5) ?
    F11 C13 F31 . . . 102.8(6) ?
    F11 C13 F32 . . . 69.2(13) ?
    F11 C13 C10 . . . 111.3(3) ?
    F12 C13 F21 . . . 52.0(9) ?
    F12 C13 F22 . . . 94.8(8) ?
    F12 C13 F31 . . . 137.3(6) ?
    F12 C13 F32 . . . 120.5(10) ?
    F12 C13 C10 . . . 110.1(5) ?
    F21 C13 F22 . . . 43.4(8) ?
    F21 C13 F31 . . . 108.2(7) ?
    F21 C13 F32 . . . 127.3(10) ?
    F21 C13 C10 . . . 115.2(3) ?
    F22 C13 F31 . . . 71.0(6) ?
    F22 C13 F32 . . . 102.6(13) ?
    F22 C13 C10 . . . 111.2(4) ?
    F31 C13 F32 . . . 35.3(13) ?
    F31 C13 C10 . . . 112.6(4) ?
    F32 C13 C10 . . . 115.0(7) ?
    C1 C14 C15 . . . 109.1(2) ?
    C1 C14 C16 . . . 110.8(2) ?
    C15 C14 C16 . . . 111.2(3) ?
    C1 C17 C18 . . . 120.2(2) ?
    C1 C17 C22 . . . 122.2(2) ?
    C18 C17 C22 . . . 117.5(2) ?
    C17 C18 C19 . . . 121.8(2) ?
    C18 C19 C20 . . . 118.9(3) ?
    Cl3 C20 C19 . . . 119.6(2) ?
    Cl3 C20 C21 . . . 119.4(2) ?
    C19 C20 C21 . . . 121.0(3) ?
    C20 C21 C22 . . . 119.2(2) ?
    C17 C22 C21 . . . 121.6(2) ?
    O2 C23 C24 . . . 104.2(7) ?
    C23 O2 H201 . . . 98.3 ?
    C2 N1 H101 . . . 117.9 ?
    C3 N1 H101 . . . 119.1 ?
    C2 C1 H1 . . . 108.2 ?
    C14 C1 H1 . . . 108.2 ?
    C17 C1 H1 . . . 108.2 ?
    C3 C4 H4 . . . 127.7 ?
    C5 C4 H4 . . . 127.7 ?
    C8 C9 H9 . . . 120.4 ?
    C10 C9 H9 . . . 120.4 ?
    C10 C11 H11 . . . 120.7 ?
    C12 C11 H11 . . . 120.7 ?
    C1 C14 H14 . . . 108.6 ?
    C15 C14 H14 . . . 108.6 ?
    C16 C14 H14 . . . 108.6 ?
    C14 C15 H151 . . . 109.5 ?
    C14 C15 H152 . . . 109.5 ?
    C14 C15 H153 . . . 109.5 ?
    H151 C15 H152 . . . 109.5 ?
    H151 C15 H153 . . . 109.5 ?
    H152 C15 H153 . . . 109.5 ?
    C14 C16 H161 . . . 109.5 ?
    C14 C16 H162 . . . 109.5 ?
    C14 C16 H163 . . . 109.5 ?
    H161 C16 H162 . . . 109.5 ?
    H161 C16 H163 . . . 109.5 ?
    H162 C16 H163 . . . 109.5 ?
    C17 C18 H18 . . . 119.1 ?
    C19 C18 H18 . . . 119.1 ?
    C18 C19 H19 . . . 120.5 ?
    C20 C19 H19 . . . 120.5 ?
    C20 C21 H21 . . . 120.4 ?
    C22 C21 H21 . . . 120.4 ?
    C17 C22 H22 . . . 119.2 ?
    C21 C22 H22 . . . 119.2 ?
    O2 C23 H232 . . . 110.8 ?
    O2 C23 H231 . . . 110.8 ?
    C24 C23 H232 . . . 110.8 ?
    C24 C23 H231 . . . 110.8 ?
    H232 C23 H231 . . . 109.5 ?
    C23 C24 H241 . . . 109.5 ?
    C23 C24 H243 . . . 109.5 ?
    C23 C24 H242 . . . 109.5 ?
    H241 C24 H243 . . . 109.5 ?
    H241 C24 H242 . . . 109.5 ?
    H243 C24 H242 . . . 109.5 ?
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
    F12 F11 F32 F31 . . . . -1.6(19) ?
    F12 F11 F32 C13 . . . . -26.6(8) ?
    F32 F11 F12 F21 . . . . -6.2(11) ?
    F32 F11 F12 C13 . . . . 24.5(7) ?
    F12 F11 C13 F21 . . . . 24.4(8) ?
    F12 F11 C13 F22 . . . . 62.0(12) ?
    F12 F11 C13 F31 . . . . 137.8(7) ?
    F12 F11 C13 F32 . . . . 148.8(11) ?
    F12 F11 C13 C10 . . . . -101.5(6) ?
    C13 F11 F12 F21 . . . . -30.6(7) ?
    F32 F11 C13 F12 . . . . -148.8(11) ?
    F32 F11 C13 F21 . . . . -124.4(10) ?
    F32 F11 C13 F22 . . . . -86.7(14) ?
    F32 F11 C13 F31 . . . . -11.0(9) ?
    F32 F11 C13 C10 . . . . 109.7(9) ?
    C13 F11 F32 F31 . . . . 25.0(16) ?
    F11 F12 F21 F22 . . . . 13.1(18) ?
    F11 F12 F21 C13 . . . . 30.8(6) ?
    F11 F12 C13 F21 . . . . -149.8(7) ?
    F11 F12 C13 F22 . . . . -141.9(6) ?
    F11 F12 C13 F31 . . . . -74.9(11) ?
    F11 F12 C13 F32 . . . . -34.2(15) ?
    F11 F12 C13 C10 . . . . 103.4(4) ?
    F21 F12 C13 F11 . . . . 149.8(7) ?
    F21 F12 C13 F22 . . . . 7.9(6) ?
    F21 F12 C13 F31 . . . . 74.9(11) ?
    F21 F12 C13 F32 . . . . 115.6(15) ?
    F21 F12 C13 C10 . . . . -106.8(5) ?
    C13 F12 F21 F22 . . . . -17.7(14) ?
    F12 F21 F22 F31 . . . . -8.7(17) ?
    F12 F21 F22 C13 . . . . 16.5(13) ?
    F12 F21 C13 F11 . . . . -26.8(8) ?
    F12 F21 C13 F22 . . . . -168.5(9) ?
    F12 F21 C13 F31 . . . . -136.4(7) ?
    F12 F21 C13 F32 . . . . -102.5(17) ?
    F12 F21 C13 C10 . . . . 96.6(7) ?
    F22 F21 C13 F11 . . . . 141.7(7) ?
    F22 F21 C13 F12 . . . . 168.5(9) ?
    F22 F21 C13 F31 . . . . 32.1(7) ?
    F22 F21 C13 F32 . . . . 66.0(17) ?
    F22 F21 C13 C10 . . . . -94.9(7) ?
    C13 F21 F22 F31 . . . . -25.2(5) ?
    F21 F22 F31 F32 . . . . -1.6(17) ?
    F21 F22 F31 C13 . . . . 28.5(6) ?
    F21 F22 C13 F11 . . . . -58.8(12) ?
    F21 F22 C13 F12 . . . . -9.1(7) ?
    F21 F22 C13 F31 . . . . -147.7(7) ?
    F21 F22 C13 F32 . . . . -131.8(10) ?
    F21 F22 C13 C10 . . . . 104.7(6) ?
    F31 F22 C13 F11 . . . . 88.9(11) ?
    F31 F22 C13 F12 . . . . 138.7(6) ?
    F31 F22 C13 F21 . . . . 147.7(7) ?
    F31 F22 C13 F32 . . . . 15.9(8) ?
    F31 F22 C13 C10 . . . . -107.6(4) ?
    C13 F22 F31 F32 . . . . -30.0(14) ?
    F22 F31 F32 F11 . . . . 5(2) ?
    F22 F31 F32 C13 . . . . 27.3(12) ?
    F22 F31 C13 F11 . . . . -134.4(5) ?
    F22 F31 C13 F12 . . . . -76.0(12) ?
    F22 F31 C13 F21 . . . . -22.7(6) ?
    F22 F31 C13 F32 . . . . -152.4(14) ?
    F22 F31 C13 C10 . . . . 105.7(5) ?
    F32 F31 C13 F11 . . . . 18.0(13) ?
    F32 F31 C13 F12 . . . . 76.5(17) ?
    F32 F31 C13 F21 . . . . 129.7(14) ?
    F32 F31 C13 F22 . . . . 152.4(14) ?
    F32 F31 C13 C10 . . . . -101.8(13) ?
    C13 F31 F32 F11 . . . . -22.1(15) ?
    F11 F32 C13 F12 . . . . 31.2(12) ?
    F11 F32 C13 F21 . . . . 94.5(13) ?
    F11 F32 C13 F22 . . . . 134.6(6) ?
    F11 F32 C13 F31 . . . . 161.2(14) ?
    F11 F32 C13 C10 . . . . -104.5(6) ?
    F31 F32 C13 F11 . . . . -161.2(14) ?
    F31 F32 C13 F12 . . . . -130.0(12) ?
    F31 F32 C13 F21 . . . . -66.7(17) ?
    F31 F32 C13 F22 . . . . -26.6(13) ?
    F31 F32 C13 C10 . . . . 94.2(13) ?
    C2 N1 C3 N4 . . . . 62.2(3) ?
    C2 N1 C3 C4 . . . . -124.5(3) ?
    C3 N1 C2 O1 . . . . 1.8(4) ?
    C3 N1 C2 C1 . . . . -174.5(2) ?
    N4 N3 C5 C4 . . . . 0.0(2) ?
    N4 N3 C5 C6 . . . . 179.3(2) ?
    C5 N3 N4 C3 . . . . -1.6(2) ?
    C5 N3 N4 C7 . . . . -177.1(2) ?
    N3 N4 C3 N1 . . . . 177.3(2) ?
    N3 N4 C3 C4 . . . . 2.6(3) ?
    N3 N4 C7 C8 . . . . -115.3(2) ?
    N3 N4 C7 C12 . . . . 62.7(3) ?
    C3 N4 C7 C8 . . . . 70.0(3) ?
    C3 N4 C7 C12 . . . . -111.9(3) ?
    C7 N4 C3 N1 . . . . -7.7(4) ?
    C7 N4 C3 C4 . . . . 177.6(2) ?
    C2 C1 C14 C15 . . . . 176.0(2) ?
    C2 C1 C14 C16 . . . . 53.2(3) ?
    C14 C1 C2 O1 . . . . 46.2(3) ?
    C14 C1 C2 N1 . . . . -137.7(2) ?
    C2 C1 C17 C18 . . . . -113.8(2) ?
    C2 C1 C17 C22 . . . . 63.5(3) ?
    C17 C1 C2 O1 . . . . -78.4(3) ?
    C17 C1 C2 N1 . . . . 97.7(2) ?
    C14 C1 C17 C18 . . . . 122.9(3) ?
    C14 C1 C17 C22 . . . . -59.8(3) ?
    C17 C1 C14 C15 . . . . -62.7(3) ?
    C17 C1 C14 C16 . . . . 174.5(2) ?
    N1 C3 C4 C5 . . . . -176.5(2) ?
    N4 C3 C4 C5 . . . . -2.4(3) ?
    C3 C4 C5 N3 . . . . 1.5(3) ?
    C3 C4 C5 C6 . . . . -177.7(3) ?
    N4 C7 C8 Cl1 . . . . -0.7(3) ?
    N4 C7 C8 C9 . . . . 177.0(2) ?
    N4 C7 C12 Cl2 . . . . 4.3(3) ?
    N4 C7 C12 C11 . . . . -176.9(2) ?
    C8 C7 C12 Cl2 . . . . -177.6(2) ?
    C8 C7 C12 C11 . . . . 1.2(4) ?
    C12 C7 C8 Cl1 . . . . -178.8(2) ?
    C12 C7 C8 C9 . . . . -1.1(4) ?
    Cl1 C8 C9 C10 . . . . 177.4(2) ?
    C7 C8 C9 C10 . . . . -0.3(4) ?
    C8 C9 C10 C11 . . . . 1.6(4) ?
    C8 C9 C10 C13 . . . . -177.0(2) ?
    C9 C10 C11 C12 . . . . -1.5(4) ?
    C9 C10 C13 F11 . . . . 144.8(6) ?
    C9 C10 C13 F12 . . . . 80.8(8) ?
    C9 C10 C13 F21 . . . . 24.3(8) ?
    C9 C10 C13 F22 . . . . -23.0(7) ?
    C9 C10 C13 F31 . . . . -100.4(5) ?
    C9 C10 C13 F32 . . . . -139.0(14) ?
    C11 C10 C13 F11 . . . . -33.8(7) ?
    C11 C10 C13 F12 . . . . -97.8(8) ?
    C11 C10 C13 F21 . . . . -154.3(8) ?
    C11 C10 C13 F22 . . . . 158.4(6) ?
    C11 C10 C13 F31 . . . . 80.9(5) ?
    C11 C10 C13 F32 . . . . 42.4(14) ?
    C13 C10 C11 C12 . . . . 177.1(3) ?
    C10 C11 C12 Cl2 . . . . 178.9(2) ?
    C10 C11 C12 C7 . . . . 0.0(3) ?
    C1 C17 C18 C19 . . . . 179.1(3) ?
    C1 C17 C22 C21 . . . . -178.5(2) ?
    C18 C17 C22 C21 . . . . -1.0(4) ?
    C22 C17 C18 C19 . . . . 1.6(4) ?
    C17 C18 C19 C20 . . . . -1.6(5) ?
    C18 C19 C20 Cl3 . . . . -179.0(2) ?
    C18 C19 C20 C21 . . . . 1.1(5) ?
    Cl3 C20 C21 C22 . . . . 179.6(2) ?
    C19 C20 C21 C22 . . . . -0.6(5) ?
    C20 C21 C22 C17 . . . . 0.5(5) ?
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
    O(2) H(201) N(2) . . 1_655 0.850 2.051 2.895(3) 172 yes
    N(1) H(101) O(2) . . . 0.873 1.982 2.839(2) 167 yes
