# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gar9951
_database_code_depnum_ccdc_archive 'CCDC 2069596'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.11-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H18 Cl3 F N2 O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         499.73
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.0314(3)
_cell_length_b                   7.4369(3)
_cell_length_c                   23.9241(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.818(2)
_cell_angle_gamma                90
_cell_volume                     1071.82(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9738
_cell_measurement_theta_min      2.5571
_cell_measurement_theta_max      26.7626
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512

_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption
correction. Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M.
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   MoK\a
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20681
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.78
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_reflns_number_total             4559
_reflns_number_gt                4388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.852
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.998

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0567
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         4559
_refine_ls_number_parameters     290
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+0.2404P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1932 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.026(19)

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'
Cl Cl 0.1484 0.1585 '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'
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'

_computing_data_collection       'Bruker APEX3 v2019.11-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

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_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.1420(3) 0.5018(3) 0.67386(7) 0.0160(4) Uani d . . . 1 . .
C C2 0.2411(4) 0.4628(3) 0.72076(9) 0.0154(5) Uani d . . . 1 . .
H H2 0.153511 0.426158 0.75066 0.018 Uiso calc U . R 1 . .
N N3 0.4723(3) 0.4710(3) 0.73050(7) 0.0137(4) Uani d . . . 1 . .
C C4 0.5974(4) 0.6006(3) 0.69734(9) 0.0138(4) Uani d . . . 1 . .
H H4 0.755444 0.560242 0.69688 0.017 Uiso calc U . R 1 . .
C C4A 0.4985(4) 0.5994(3) 0.63840(9) 0.0134(4) Uani d . . . 1 . .
C C5 0.6169(4) 0.6552(3) 0.59296(9) 0.0155(4) Uani d . . . 1 . .
H H5 0.765285 0.696297 0.598953 0.019 Uiso calc U . R 1 . .
C C6 0.5208(4) 0.6517(3) 0.53905(9) 0.0149(4) Uani d . . . 1 . .
H H6 0.603699 0.692605 0.508773 0.018 Uiso calc U . R 1 . .
C C7 0.3030(4) 0.5886(3) 0.52845(9) 0.0135(4) Uani d . . . 1 . .
C C8 0.1844(4) 0.5367(3) 0.57459(9) 0.0147(5) Uani d . . . 1 . .
H H8 0.036398 0.494598 0.568749 0.018 Uiso calc U . R 1 . .
C C8A 0.2784(4) 0.5454(3) 0.62894(9) 0.0142(4) Uani d . . . 1 . .
C C9 0.5834(4) 0.3733(3) 0.77228(9) 0.0144(4) Uani d . . . 1 . .
C C10 0.5213(4) 0.1819(3) 0.84934(9) 0.0157(5) Uani d . . . 1 . .
H H10A 0.685502 0.178079 0.850045 0.019 Uiso calc U . R 1 . .
H H10B 0.465513 0.056707 0.849911 0.019 Uiso calc U . R 1 . .
C C11 0.4457(4) 0.2832(3) 0.90023(9) 0.0179(5) Uani d . . . 1 . .
Cl Cl1 0.56977(11) 0.49878(8) 0.90478(2) 0.02333(14) Uani d . . . 1 . .
Cl Cl2 0.52708(11) 0.15597(9) 0.96045(2) 0.02615(14) Uani d . . . 1 . .
Cl Cl3 0.15241(10) 0.30924(9) 0.89688(3) 0.02561(14) Uani d . . . 1 . .
C C12 0.5908(4) 0.7915(3) 0.72321(10) 0.0180(5) Uani d . . . 1 . .
H H12A 0.668574 0.876331 0.698998 0.022 Uiso calc U . R 1 . .
H H12B 0.434479 0.831171 0.724457 0.022 Uiso calc U . R 1 . .
C C13 0.6974(4) 0.7976(3) 0.78123(9) 0.0181(5) Uani d . . . 1 . .
H H13 0.609859 0.767235 0.811801 0.022 Uiso calc U . R 1 . .
C C14 0.9073(4) 0.8431(3) 0.79184(10) 0.0201(5) Uani d . . . 1 . .
H H14 0.988998 0.88559 0.761565 0.024 Uiso calc U . R 1 . .
C C15 1.0231(4) 0.8323(3) 0.84763(10) 0.0200(5) Uani d . . . 1 . .
C C16 0.9923(5) 0.8089(4) 0.94498(10) 0.0282(6) Uani d . . . 1 . .
H H16A 1.073993 0.695019 0.947249 0.042 Uiso calc U . R 1 . .
H H16B 0.879703 0.810081 0.973158 0.042 Uiso calc U . R 1 . .
H H16C 1.095608 0.90903 0.951899 0.042 Uiso calc U . R 1 . .
O O1 0.7803(3) 0.3759(2) 0.78158(7) 0.0195(4) Uani d . . . 1 . .
O O2 0.4375(3) 0.2708(2) 0.79962(6) 0.0164(3) Uani d . . . 1 . .
O O3 1.2234(3) 0.8280(2) 0.85428(8) 0.0257(4) Uani d . . . 1 . .
O O4 0.8854(3) 0.8274(2) 0.88991(7) 0.0218(4) Uani d . . . 1 . .
C C21 0.1966(4) 0.5842(3) 0.47090(9) 0.0142(4) Uani d . . . 1 . .
C C22 0.2908(4) 0.6710(3) 0.42564(9) 0.0169(5) Uani d . . . 1 . .
H H22 0.428236 0.732175 0.431498 0.02 Uiso calc U . R 1 . .
C C23 0.1871(4) 0.6692(3) 0.37241(9) 0.0190(5) Uani d . . . 1 . .
H H23 0.253507 0.726858 0.341987 0.023 Uiso calc U . R 1 . .
C C24 -0.0137(4) 0.5823(3) 0.36465(9) 0.0180(5) Uani d . . . 1 . .
C C25 -0.1135(4) 0.4952(3) 0.40760(9) 0.0183(5) Uani d . . . 1 . .
H H25 -0.25184 0.435703 0.401244 0.022 Uiso calc U . R 1 . .
C C26 -0.0069(4) 0.4964(3) 0.46039(9) 0.0166(4) Uani d . . . 1 . .
H H26 -0.073808 0.43602 0.490233 0.02 Uiso calc U . R 1 . .
F F1 -0.1166(3) 0.5796(2) 0.31285(6) 0.0247(3) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C2 . 1.279(3) ?
N1 C8A . 1.422(3) ?
C2 N3 . 1.404(3) ?
C2 H2 . 0.95 ?
N3 C9 . 1.382(3) ?
N3 C4 . 1.478(3) ?
C4 C4A . 1.504(3) ?
C4 C12 . 1.550(3) ?
C4 H4 . 1.0 ?
C4A C5 . 1.393(3) ?
C4A C8A . 1.395(3) ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.95 ?
C6 C7 . 1.406(3) ?
C6 H6 . 0.95 ?
C7 C8 . 1.399(3) ?
C7 C21 . 1.491(3) ?
C8 C8A . 1.394(3) ?
C8 H8 . 0.95 ?
C9 O1 . 1.198(3) ?
C9 O2 . 1.357(3) ?
C10 O2 . 1.431(3) ?
C10 C11 . 1.521(3) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 Cl1 . 1.770(3) ?
C11 Cl2 . 1.773(2) ?
C11 Cl3 . 1.777(2) ?
C12 C13 . 1.501(3) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C14 . 1.323(3) ?
C13 H13 . 0.95 ?
C14 C15 . 1.478(3) ?
C14 H14 . 0.95 ?
C15 O3 . 1.211(3) ?
C15 O4 . 1.341(3) ?
C16 O4 . 1.445(3) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C21 C26 . 1.402(3) ?
C21 C22 . 1.405(3) ?
C22 C23 . 1.391(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.377(4) ?
C23 H23 . 0.95 ?
C24 F1 . 1.359(3) ?
C24 C25 . 1.378(3) ?
C25 C26 . 1.389(3) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?

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 N1 C8A . . 116.9(2) ?
N1 C2 N3 . . 123.6(2) ?
N1 C2 H2 . . 118.2 ?
N3 C2 H2 . . 118.2 ?
C9 N3 C2 . . 122.64(19) ?
C9 N3 C4 . . 119.25(19) ?
C2 N3 C4 . . 117.93(18) ?
N3 C4 C4A . . 108.04(18) ?
N3 C4 C12 . . 111.04(18) ?
C4A C4 C12 . . 111.30(18) ?
N3 C4 H4 . . 108.8 ?
C4A C4 H4 . . 108.8 ?
C12 C4 H4 . . 108.8 ?
C5 C4A C8A . . 118.7(2) ?
C5 C4A C4 . . 122.3(2) ?
C8A C4A C4 . . 119.0(2) ?
C6 C5 C4A . . 120.9(2) ?
C6 C5 H5 . . 119.6 ?
C4A C5 H5 . . 119.6 ?
C5 C6 C7 . . 121.2(2) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C8 C7 C6 . . 117.3(2) ?
C8 C7 C21 . . 120.6(2) ?
C6 C7 C21 . . 122.0(2) ?
C8A C8 C7 . . 121.5(2) ?
C8A C8 H8 . . 119.2 ?
C7 C8 H8 . . 119.2 ?
C8 C8A C4A . . 120.3(2) ?
C8 C8A N1 . . 118.1(2) ?
C4A C8A N1 . . 121.6(2) ?
O1 C9 O2 . . 125.5(2) ?
O1 C9 N3 . . 124.5(2) ?
O2 C9 N3 . . 109.94(19) ?
O2 C10 C11 . . 109.18(18) ?
O2 C10 H10A . . 109.8 ?
C11 C10 H10A . . 109.8 ?
O2 C10 H10B . . 109.8 ?
C11 C10 H10B . . 109.8 ?
H10A C10 H10B . . 108.3 ?
C10 C11 Cl1 . . 110.83(16) ?
C10 C11 Cl2 . . 107.69(16) ?
Cl1 C11 Cl2 . . 109.53(13) ?
C10 C11 Cl3 . . 110.77(16) ?
Cl1 C11 Cl3 . . 108.73(13) ?
Cl2 C11 Cl3 . . 109.27(13) ?
C13 C12 C4 . . 112.24(19) ?
C13 C12 H12A . . 109.2 ?
C4 C12 H12A . . 109.2 ?
C13 C12 H12B . . 109.2 ?
C4 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
C14 C13 C12 . . 123.2(2) ?
C14 C13 H13 . . 118.4 ?
C12 C13 H13 . . 118.4 ?
C13 C14 C15 . . 124.4(2) ?
C13 C14 H14 . . 117.8 ?
C15 C14 H14 . . 117.8 ?
O3 C15 O4 . . 123.5(2) ?
O3 C15 C14 . . 123.0(2) ?
O4 C15 C14 . . 113.6(2) ?
O4 C16 H16A . . 109.5 ?
O4 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
O4 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C9 O2 C10 . . 116.69(18) ?
C15 O4 C16 . . 115.2(2) ?
C26 C21 C22 . . 117.4(2) ?
C26 C21 C7 . . 120.6(2) ?
C22 C21 C7 . . 122.0(2) ?
C23 C22 C21 . . 121.4(2) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C24 C23 C22 . . 118.7(2) ?
C24 C23 H23 . . 120.6 ?
C22 C23 H23 . . 120.6 ?
F1 C24 C23 . . 119.3(2) ?
F1 C24 C25 . . 118.4(2) ?
C23 C24 C25 . . 122.3(2) ?
C24 C25 C26 . . 118.4(2) ?
C24 C25 H25 . . 120.8 ?
C26 C25 H25 . . 120.8 ?
C25 C26 C21 . . 121.9(2) ?
C25 C26 H26 . . 119.1 ?
C21 C26 H26 . . 119.1 ?

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
C8A N1 C2 N3 . . . . 3.8(3) ?
N1 C2 N3 C9 . . . . -156.8(2) ?
N1 C2 N3 C4 . . . . 28.1(3) ?
C9 N3 C4 C4A . . . . 144.97(19) ?
C2 N3 C4 C4A . . . . -39.7(3) ?
C9 N3 C4 C12 . . . . -92.7(2) ?
C2 N3 C4 C12 . . . . 82.6(2) ?
N3 C4 C4A C5 . . . . -157.5(2) ?
C12 C4 C4A C5 . . . . 80.4(3) ?
N3 C4 C4A C8A . . . . 24.4(3) ?
C12 C4 C4A C8A . . . . -97.7(2) ?
C8A C4A C5 C6 . . . . -2.2(3) ?
C4 C4A C5 C6 . . . . 179.7(2) ?
C4A C5 C6 C7 . . . . -1.2(4) ?
C5 C6 C7 C8 . . . . 2.6(3) ?
C5 C6 C7 C21 . . . . 179.8(2) ?
C6 C7 C8 C8A . . . . -0.6(3) ?
C21 C7 C8 C8A . . . . -177.9(2) ?
C7 C8 C8A C4A . . . . -2.8(3) ?
C7 C8 C8A N1 . . . . 175.8(2) ?
C5 C4A C8A C8 . . . . 4.1(3) ?
C4 C4A C8A C8 . . . . -177.7(2) ?
C5 C4A C8A N1 . . . . -174.4(2) ?
C4 C4A C8A N1 . . . . 3.7(3) ?
C2 N1 C8A C8 . . . . 161.5(2) ?
C2 N1 C8A C4A . . . . -19.9(3) ?
C2 N3 C9 O1 . . . . 179.4(2) ?
C4 N3 C9 O1 . . . . -5.5(3) ?
C2 N3 C9 O2 . . . . 1.4(3) ?
C4 N3 C9 O2 . . . . 176.44(18) ?
O2 C10 C11 Cl1 . . . . -66.4(2) ?
O2 C10 C11 Cl2 . . . . 173.80(15) ?
O2 C10 C11 Cl3 . . . . 54.4(2) ?
N3 C4 C12 C13 . . . . 62.0(2) ?
C4A C4 C12 C13 . . . . -177.62(19) ?
C4 C12 C13 C14 . . . . 94.5(3) ?
C12 C13 C14 C15 . . . . -173.4(2) ?
C13 C14 C15 O3 . . . . 159.9(3) ?
C13 C14 C15 O4 . . . . -20.0(3) ?
O1 C9 O2 C10 . . . . 10.9(3) ?
N3 C9 O2 C10 . . . . -171.03(18) ?
C11 C10 O2 C9 . . . . 102.8(2) ?
O3 C15 O4 C16 . . . . -2.4(3) ?
C14 C15 O4 C16 . . . . 177.4(2) ?
C8 C7 C21 C26 . . . . -12.4(3) ?
C6 C7 C21 C26 . . . . 170.4(2) ?
C8 C7 C21 C22 . . . . 165.7(2) ?
C6 C7 C21 C22 . . . . -11.4(3) ?
C26 C21 C22 C23 . . . . -0.3(3) ?
C7 C21 C22 C23 . . . . -178.5(2) ?
C21 C22 C23 C24 . . . . 1.0(4) ?
C22 C23 C24 F1 . . . . -180.0(2) ?
C22 C23 C24 C25 . . . . -0.9(4) ?
F1 C24 C25 C26 . . . . 179.3(2) ?
C23 C24 C25 C26 . . . . 0.2(4) ?
C24 C25 C26 C21 . . . . 0.4(4) ?
C22 C21 C26 C25 . . . . -0.4(3) ?
C7 C21 C26 C25 . . . . 177.8(2) ?

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
C2 H2 O1 1_455 0.95 2.43 3.264(3) 146.1 ?

