##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     'APEX2 v2010.1-2'
_journal_date_recd_electronic     2015-11-05
_journal_date_accepted     2015-11-18
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2015
_journal_volume     71
_journal_issue     12
_journal_page_first     o1002
_journal_page_last     o1002
_journal_paper_category     HO
_journal_paper_doi     10.1107/S2056989015021982
_journal_coeditor_code     ZS2353
_publ_contact_author_name     'Dr. Tetsuji Moriguchi'
_publ_contact_author_address
;
Department of Applied Chemistry, Graduate School of Engineering,
Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku,
Kitakyushu 804-8550, Japan
;
_publ_contact_author_email     'moriguch@che.kyutech.ac.jp'
_publ_contact_author_fax     '+81-93-884-3330'
_publ_contact_author_phone     '+81-93-884-3330'
_publ_section_title
;
Crystal structure of
(tert-butylcarbamoyl)(4-chloro-2-oxo-2H-chromen-3-yl)methyl
acetate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Moriguchi, Tetsuji' .
;
Department of Applied Chemistry, Graduate School of Engineering,
Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku,
Kitakyushu 804-8550, Japan
;
    'Jalli, Venkataprasad' .
;
Department of Applied Chemistry, Graduate School of Engineering,
Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku,
Kitakyushu 804-8550, Japan
;
    'Krishnamurthy, Suvratha' .
;
Department of Applied Chemistry, Graduate School of Engineering,
Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku,
Kitakyushu 804-8550, Japan
;
    'Tsuge, Akihiko' .
;
Department of Applied Chemistry, Graduate School of Engineering,
Kyushu Institute of Technology, 1-1 Sensui-cho, Tobata-ku,
Kitakyushu 804-8550, Japan
;
    'Yoja, Kenji' .
;
Japan Bruker AXS K.K.3-9, Moriya-cho Kanagawaku Yokohama 221-0022,
Japan
;
data_I
_database_code_depnum_ccdc_archive 'CCDC 1437533'
_audit_creation_method     'APEX2 v2010.1-2'
_chemical_name_systematic
;
(tert-Butylcarbamoyl)(4-chloro-2-oxo-2H-chromen-3-yl)methyl
acetate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C17 H18 Cl N O5'
_chemical_formula_sum     'C17 H18 Cl N O5'
_chemical_formula_iupac     'C17 H18 Cl N O5'
_chemical_formula_weight     351.77
_chemical_melting_point     ?
_space_group_crystal_system     trigonal
_space_group_name_H-M_alt     'R -3'
_space_group_name_Hall     '-R 3'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-y, x-y, z'
    '-x+y, -x, z'
    'x+2/3, y+1/3, z+1/3'
    '-y+2/3, x-y+1/3, z+1/3'
    '-x+y+2/3, -x+1/3, z+1/3'
    'x+1/3, y+2/3, z+2/3'
    '-y+1/3, x-y+2/3, z+2/3'
    '-x+y+1/3, -x+2/3, z+2/3'
    '-x, -y, -z'
    'y, -x+y, -z'
    'x-y, x, -z'
    '-x+2/3, -y+1/3, -z+1/3'
    'y+2/3, -x+y+1/3, -z+1/3'
    'x-y+2/3, x+1/3, -z+1/3'
    '-x+1/3, -y+2/3, -z+2/3'
    'y+1/3, -x+y+2/3, -z+2/3'
    'x-y+1/3, x+2/3, -z+2/3'
_cell_length_a     29.831(2)
_cell_length_b     29.831(2)
_cell_length_c     9.7983(8)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     120
_cell_volume     7551.2(14)
_cell_formula_units_Z     18
_cell_measurement_reflns_used     24469
_cell_measurement_theta_min     1.37
_cell_measurement_theta_max     25.03
_cell_measurement_temperature     90(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.45
_exptl_crystal_size_min     0.45
_exptl_crystal_density_diffrn     1.392
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3312
_exptl_absorpt_coefficient_mu     0.254
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_absorpt_correction_T_min     0.746
_exptl_absorpt_correction_T_max     0.892
_exptl_special_details
;
;
_diffrn_ambient_temperature     90(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     'ω'
_diffrn_detector_area_resol_mean     8.333
_diffrn_reflns_number     24469
_diffrn_reflns_av_R_equivalents     0.0262
_diffrn_reflns_av_sigmaI/netI     0.0129
_diffrn_reflns_theta_min     1.37
_diffrn_reflns_theta_max     25.03
_diffrn_reflns_theta_full     25.03
_diffrn_measured_fraction_theta_max     1.000
_diffrn_measured_fraction_theta_full     1.000
_diffrn_reflns_limit_h_min     -35
_diffrn_reflns_limit_h_max     35
_diffrn_reflns_limit_k_min     -35
_diffrn_reflns_limit_k_max     35
_diffrn_reflns_limit_l_min     -11
_diffrn_reflns_limit_l_max     11
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     2975
_reflns_number_gt     2742
_reflns_threshold_expression     >2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0314
_refine_ls_R_factor_gt     0.0270
_refine_ls_wR_factor_gt     0.0821
_refine_ls_wR_factor_ref     0.0943
_refine_ls_goodness_of_fit_ref     1.121
_refine_ls_restrained_S_all     1.121
_refine_ls_number_reflns     2975
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0575P)²+6.6693P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.413
_refine_diff_density_min     -0.305
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     0.00173(15)
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'
    Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008)
;
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 0.21876(5) -0.00044(5) 0.08087(13) 0.0160(3) Uani d . 1 . .
    C C2 0.26499(5) 0.05104(5) 0.07629(13) 0.0157(3) Uani d . 1 . .
    C C3 0.31212(5) 0.05536(5) 0.08748(13) 0.0155(3) Uani d . 1 . .
    C C4 0.31867(5) 0.01052(5) 0.09456(13) 0.0158(3) Uani d . 1 . .
    C C5 0.27379(5) -0.03793(5) 0.09425(13) 0.0160(3) Uani d . 1 . .
    C C6 0.27504(6) -0.08370(5) 0.09608(14) 0.0188(3) Uani d . 1 . .
    H H6 0.2446 -0.1155 0.0958 0.023 Uiso calc R 1 . .
    C C7 0.32278(6) -0.08086(5) 0.09835(14) 0.0208(3) Uani d . 1 . .
    H H7 0.3244 -0.1112 0.0992 0.025 Uiso calc R 1 . .
    C C8 0.36839(6) -0.03316(6) 0.09933(14) 0.0206(3) Uani d . 1 . .
    H H8 0.4002 -0.0318 0.1015 0.025 Uiso calc R 1 . .
    C C9 0.36650(5) 0.01214(5) 0.09716(14) 0.0180(3) Uani d . 1 . .
    H H9 0.3971 0.0439 0.0974 0.022 Uiso calc R 1 . .
    C C10 0.25496(5) 0.09571(5) 0.06509(14) 0.0168(3) Uani d . 1 . .
    H H10 0.2879 0.1281 0.0746 0.02 Uiso calc R 1 . .
    C C11 0.26696(6) 0.12189(5) -0.16856(15) 0.0206(3) Uani d . 1 . .
    C C12 0.23933(6) 0.12088(6) -0.29691(15) 0.0268(3) Uani d . 1 . .
    H H12A 0.2642 0.139 -0.3676 0.04 Uiso calc R 1 . .
    H H12B 0.2191 0.1373 -0.281 0.04 Uiso calc R 1 . .
    H H12C 0.2169 0.0856 -0.3244 0.04 Uiso calc R 1 . .
    C C13 0.21854(5) 0.09265(5) 0.17996(14) 0.0168(3) Uani d . 1 . .
    C C14 0.13982(5) 0.09650(6) 0.24241(15) 0.0217(3) Uani d . 1 . .
    C C15 0.16453(7) 0.13872(7) 0.35092(18) 0.0346(4) Uani d . 1 . .
    H H15A 0.1901 0.1347 0.4003 0.052 Uiso calc R 1 . .
    H H15B 0.1384 0.136 0.4129 0.052 Uiso calc R 1 . .
    H H15C 0.1807 0.1721 0.3078 0.052 Uiso calc R 1 . .
    C C16 0.10059(6) 0.10327(7) 0.15898(18) 0.0307(4) Uani d . 1 . .
    H H16A 0.1175 0.1366 0.1155 0.046 Uiso calc R 1 . .
    H H16B 0.0738 0.1008 0.218 0.046 Uiso calc R 1 . .
    H H16C 0.0857 0.0767 0.0907 0.046 Uiso calc R 1 . .
    C C17 0.11322(7) 0.04277(7) 0.3076(2) 0.0368(4) Uani d . 1 . .
    H H17A 0.1003 0.0169 0.2373 0.055 Uiso calc R 1 . .
    H H17B 0.0849 0.0387 0.3633 0.055 Uiso calc R 1 . .
    H H17C 0.1377 0.039 0.3631 0.055 Uiso calc R 1 . .
    Cl Cl1 0.367571(12) 0.115323(12) 0.09482(3) 0.01946(13) Uani d . 1 . .
    N N1 0.18014(4) 0.10112(4) 0.14609(12) 0.0179(3) Uani d . 1 . .
    H H1 0.1787 0.1098 0.0632 0.021 Uiso calc R 1 . .
    O O1 0.17497(4) -0.00851(4) 0.07831(10) 0.0197(2) Uani d . 1 . .
    O O2 0.22535(4) -0.04259(3) 0.09066(10) 0.0168(2) Uani d . 1 . .
    O O3 0.23274(4) 0.09548(4) -0.06642(9) 0.0183(2) Uani d . 1 . .
    O O4 0.31297(4) 0.14258(4) -0.15359(11) 0.0286(3) Uani d . 1 . .
    O O5 0.22830(4) 0.08419(4) 0.29548(10) 0.0231(2) Uani d . 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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
    C1 O1 . 1.2045(16) ?
    C1 O2 . 1.3695(16) ?
    C1 C2 . 1.4644(18) ?
    C2 C3 . 1.3507(19) ?
    C2 C10 . 1.5085(18) ?
    C3 C4 . 1.4469(18) ?
    C3 Cl1 . 1.7269(13) ?
    C4 C5 . 1.3952(19) ?
    C4 C9 . 1.4033(19) ?
    C5 O2 . 1.3814(16) ?
    C5 C6 . 1.3843(19) ?
    C6 C7 . 1.384(2) ?
    C6 H6 . 0.93 ?
    C7 C8 . 1.393(2) ?
    C7 H7 . 0.93 ?
    C8 C9 . 1.380(2) ?
    C8 H8 . 0.93 ?
    C9 H9 . 0.93 ?
    C10 O3 . 1.4475(16) ?
    C10 C13 . 1.5352(19) ?
    C10 H10 . 0.98 ?
    C11 O4 . 1.1998(18) ?
    C11 O3 . 1.3638(17) ?
    C11 C12 . 1.496(2) ?
    C12 H12A . 0.96 ?
    C12 H12B . 0.96 ?
    C12 H12C . 0.96 ?
    C13 O5 . 1.2260(17) ?
    C13 N1 . 1.3325(18) ?
    C14 N1 . 1.4802(17) ?
    C14 C16 . 1.521(2) ?
    C14 C15 . 1.527(2) ?
    C14 C17 . 1.528(2) ?
    C15 H15A . 0.96 ?
    C15 H15B . 0.96 ?
    C15 H15C . 0.96 ?
    C16 H16A . 0.96 ?
    C16 H16B . 0.96 ?
    C16 H16C . 0.96 ?
    C17 H17A . 0.96 ?
    C17 H17B . 0.96 ?
    C17 H17C . 0.96 ?
    N1 H1 . 0.86 ?
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 C1 O2 . . 117.20(12) ?
    O1 C1 C2 . . 124.58(12) ?
    O2 C1 C2 . . 118.21(11) ?
    C3 C2 C1 . . 119.15(12) ?
    C3 C2 C10 . . 125.34(12) ?
    C1 C2 C10 . . 115.46(11) ?
    C2 C3 C4 . . 122.08(12) ?
    C2 C3 Cl1 . . 120.95(10) ?
    C4 C3 Cl1 . . 116.97(10) ?
    C5 C4 C9 . . 117.92(12) ?
    C5 C4 C3 . . 117.02(12) ?
    C9 C4 C3 . . 125.02(12) ?
    O2 C5 C6 . . 116.35(12) ?
    O2 C5 C4 . . 121.20(11) ?
    C6 C5 C4 . . 122.45(12) ?
    C7 C6 C5 . . 118.30(13) ?
    C7 C6 H6 . . 120.8 ?
    C5 C6 H6 . . 120.8 ?
    C6 C7 C8 . . 120.80(13) ?
    C6 C7 H7 . . 119.6 ?
    C8 C7 H7 . . 119.6 ?
    C9 C8 C7 . . 120.20(13) ?
    C9 C8 H8 . . 119.9 ?
    C7 C8 H8 . . 119.9 ?
    C8 C9 C4 . . 120.32(13) ?
    C8 C9 H9 . . 119.8 ?
    C4 C9 H9 . . 119.8 ?
    O3 C10 C2 . . 110.68(10) ?
    O3 C10 C13 . . 110.09(11) ?
    C2 C10 C13 . . 109.95(11) ?
    O3 C10 H10 . . 108.7 ?
    C2 C10 H10 . . 108.7 ?
    C13 C10 H10 . . 108.7 ?
    O4 C11 O3 . . 122.73(13) ?
    O4 C11 C12 . . 126.18(13) ?
    O3 C11 C12 . . 111.08(12) ?
    C11 C12 H12A . . 109.5 ?
    C11 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C11 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    O5 C13 N1 . . 125.74(13) ?
    O5 C13 C10 . . 117.08(12) ?
    N1 C13 C10 . . 117.14(12) ?
    N1 C14 C16 . . 106.75(12) ?
    N1 C14 C15 . . 109.41(12) ?
    C16 C14 C15 . . 110.54(13) ?
    N1 C14 C17 . . 109.62(12) ?
    C16 C14 C17 . . 109.48(13) ?
    C15 C14 C17 . . 110.95(14) ?
    C14 C15 H15A . . 109.5 ?
    C14 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C14 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    C14 C16 H16A . . 109.5 ?
    C14 C16 H16B . . 109.5 ?
    H16A C16 H16B . . 109.5 ?
    C14 C16 H16C . . 109.5 ?
    H16A C16 H16C . . 109.5 ?
    H16B C16 H16C . . 109.5 ?
    C14 C17 H17A . . 109.5 ?
    C14 C17 H17B . . 109.5 ?
    H17A C17 H17B . . 109.5 ?
    C14 C17 H17C . . 109.5 ?
    H17A C17 H17C . . 109.5 ?
    H17B C17 H17C . . 109.5 ?
    C13 N1 C14 . . 124.00(12) ?
    C13 N1 H1 . . 118.0 ?
    C14 N1 H1 . . 118.0 ?
    C1 O2 C5 . . 122.19(10) ?
    C11 O3 C10 . . 116.22(11) ?
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 C1 C2 C3 . . . . 176.34(13) ?
    O2 C1 C2 C3 . . . . -2.70(19) ?
    O1 C1 C2 C10 . . . . -1.13(19) ?
    O2 C1 C2 C10 . . . . 179.83(11) ?
    C1 C2 C3 C4 . . . . 4.3(2) ?
    C10 C2 C3 C4 . . . . -178.51(12) ?
    C1 C2 C3 Cl1 . . . . -175.38(9) ?
    C10 C2 C3 Cl1 . . . . 1.81(19) ?
    C2 C3 C4 C5 . . . . -2.2(2) ?
    Cl1 C3 C4 C5 . . . . 177.46(9) ?
    C2 C3 C4 C9 . . . . 175.57(13) ?
    Cl1 C3 C4 C9 . . . . -4.74(19) ?
    C9 C4 C5 O2 . . . . -179.48(11) ?
    C3 C4 C5 O2 . . . . -1.52(19) ?
    C9 C4 C5 C6 . . . . -0.1(2) ?
    C3 C4 C5 C6 . . . . 177.82(12) ?
    O2 C5 C6 C7 . . . . 179.39(11) ?
    C4 C5 C6 C7 . . . . 0.0(2) ?
    C5 C6 C7 C8 . . . . 0.3(2) ?
    C6 C7 C8 C9 . . . . -0.4(2) ?
    C7 C8 C9 C4 . . . . 0.3(2) ?
    C5 C4 C9 C8 . . . . 0.0(2) ?
    C3 C4 C9 C8 . . . . -177.79(12) ?
    C3 C2 C10 O3 . . . . 114.86(14) ?
    C1 C2 C10 O3 . . . . -67.85(14) ?
    C3 C2 C10 C13 . . . . -123.30(14) ?
    C1 C2 C10 C13 . . . . 53.99(15) ?
    O3 C10 C13 O5 . . . . 168.64(11) ?
    C2 C10 C13 O5 . . . . 46.45(16) ?
    O3 C10 C13 N1 . . . . -13.54(16) ?
    C2 C10 C13 N1 . . . . -135.73(12) ?
    O5 C13 N1 C14 . . . . -6.3(2) ?
    C10 C13 N1 C14 . . . . 176.10(12) ?
    C16 C14 N1 C13 . . . . -173.64(13) ?
    C15 C14 N1 C13 . . . . 66.72(17) ?
    C17 C14 N1 C13 . . . . -55.16(18) ?
    O1 C1 O2 C5 . . . . 179.92(11) ?
    C2 C1 O2 C5 . . . . -0.97(18) ?
    C6 C5 O2 C1 . . . . -176.28(11) ?
    C4 C5 O2 C1 . . . . 3.10(19) ?
    O4 C11 O3 C10 . . . . 2.96(18) ?
    C12 C11 O3 C10 . . . . -177.30(11) ?
    C2 C10 O3 C11 . . . . -89.05(13) ?
    C13 C10 O3 C11 . . . . 149.19(11) ?
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 H1 O3 . 0.86 2.25 2.6627(17) 109 no
    N1 H1 O1 12_555 0.86 2.33 3.0787(16) 145 yes
    C9 H9 Cl1 . 0.93 2.68 3.0623(15) 105 no
    C10 H10 Cl1 . 0.98 2.60 3.1220(17) 114 no
    C15 H15A O5 . 0.96 2.52 3.107(3) 120 no
    C16 H16A O1 12_555 0.96 2.56 3.287(2) 133 yes
    C17 H17C O5 . 0.96 2.43 3.014(3) 119 no
