#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229947.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_2229947
loop_
_publ_author_name
'Zhang, Li-Jun'
'Yin, Bing-Zhu'
_publ_section_title
;
 7-Diethylamino-2-oxo-2H-chromene-3-carbohydrazide
;
_journal_coeditor_code           CV5061
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1107
_journal_paper_doi               10.1107/S1600536811010944
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H17 N3 O3'
_chemical_formula_moiety         'C14 H17 N3 O3'
_chemical_formula_sum            'C14 H17 N3 O3'
_chemical_formula_weight         275.31
_chemical_name_systematic
;
7-Diethylamino-2-oxo-2H-chromene-3-carbohydrazide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.17(3)
_cell_angle_beta                 110.13(3)
_cell_angle_gamma                106.18(3)
_cell_formula_units_Z            4
_cell_length_a                   9.3438(19)
_cell_length_b                   12.771(3)
_cell_length_c                   12.978(3)
_cell_measurement_reflns_used    8202
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.19
_cell_volume                     1366.4(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC & Rigaku Corporation, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13506
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_correction_T_min  0.9867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0543P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3402
_reflns_number_total             6186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv5061.cif
_cod_data_source_block           I
_cod_original_cell_volume        1366.4(5)
_cod_database_code               2229947
_cod_database_fobs_code          2229947
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.21139(18) 0.57501(13) 1.19989(14) 0.0463(4) Uani d . 1 . .
C C2 0.13466(18) 0.48762(12) 1.24574(13) 0.0436(4) Uani d . 1 . .
C C3 0.13127(19) 0.50961(13) 1.35921(14) 0.0492(4) Uani d . 1 . .
C C4 0.06725(18) 0.38172(12) 1.18533(13) 0.0463(4) Uani d . 1 . .
H H4 0.0150 0.3265 1.2146 0.056 Uiso calc R 1 . .
C C5 0.07300(18) 0.35191(12) 1.08046(13) 0.0443(4) Uani d . 1 . .
C C6 0.15295(17) 0.43610(12) 1.03866(13) 0.0426(4) Uani d . 1 . .
C C7 0.17389(18) 0.41745(13) 0.93993(14) 0.0494(4) Uani d . 1 . .
H H7 0.2289 0.4764 0.9159 0.059 Uiso calc R 1 . .
C C8 0.11153(18) 0.30841(13) 0.87521(13) 0.0484(4) Uani d . 1 . .
C C9 0.02840(19) 0.22172(13) 0.91645(14) 0.0524(4) Uani d . 1 . .
H H9 -0.0144 0.1489 0.8754 0.063 Uiso calc R 1 . .
C C10 0.01086(19) 0.24390(13) 1.01450(14) 0.0516(4) Uani d . 1 . .
H H10 -0.0443 0.1855 1.0391 0.062 Uiso calc R 1 . .
C C11 0.0769(2) 0.17291(15) 0.71424(16) 0.0645(5) Uani d . 1 . .
H H11A 0.0960 0.1239 0.7666 0.077 Uiso calc R 1 . .
H H11B 0.1411 0.1699 0.6698 0.077 Uiso calc R 1 . .
C C12 -0.0988(2) 0.13259(17) 0.63824(16) 0.0768(6) Uani d . 1 . .
H H12A -0.1625 0.1375 0.6817 0.115 Uiso calc R 1 . .
H H12B -0.1295 0.0565 0.6013 0.115 Uiso calc R 1 . .
H H12C -0.1168 0.1780 0.5832 0.115 Uiso calc R 1 . .
C C13 0.2090(2) 0.37670(15) 0.72996(15) 0.0640(5) Uani d . 1 . .
H H13A 0.1828 0.4430 0.7462 0.077 Uiso calc R 1 . .
H H13B 0.1687 0.3532 0.6491 0.077 Uiso calc R 1 . .
C C14 0.3890(2) 0.40375(17) 0.77862(19) 0.0777(6) Uani d . 1 . .
H H14A 0.4301 0.4333 0.8577 0.116 Uiso calc R 1 . .
H H14B 0.4371 0.4580 0.7430 0.116 Uiso calc R 1 . .
H H14C 0.4149 0.3373 0.7662 0.116 Uiso calc R 1 . .
C C15 0.2466(2) 0.11381(14) 1.16812(14) 0.0526(4) Uani d . 1 . .
C C16 0.36577(19) 0.22392(14) 1.21170(14) 0.0506(4) Uani d . 1 . .
C C17 0.3901(2) 0.29587(15) 1.31736(15) 0.0556(4) Uani d . 1 . .
C C18 0.4607(2) 0.26342(14) 1.15444(14) 0.0544(4) Uani d . 1 . .
H H18 0.5359 0.3349 1.1819 0.065 Uiso calc R 1 . .
C C19 0.44932(19) 0.20030(13) 1.05563(14) 0.0493(4) Uani d . 1 . .
C C20 0.33527(18) 0.09381(13) 1.01525(13) 0.0466(4) Uani d . 1 . .
C C21 0.31367(19) 0.02453(13) 0.92049(14) 0.0512(4) Uani d . 1 . .
H H21 0.2345 -0.0454 0.8962 0.061 Uiso calc R 1 . .
C C22 0.41151(19) 0.05924(13) 0.85967(14) 0.0494(4) Uani d . 1 . .
C C23 0.5282(2) 0.16798(14) 0.90010(14) 0.0547(4) Uani d . 1 . .
H H23 0.5936 0.1939 0.8614 0.066 Uiso calc R 1 . .
C C24 0.5454(2) 0.23412(14) 0.99384(15) 0.0571(4) Uani d . 1 . .
H H24 0.6236 0.3045 1.0184 0.069 Uiso calc R 1 . .
C C25 0.4975(2) 0.02687(16) 0.70252(16) 0.0687(5) Uani d . 1 . .
H H25A 0.5055 -0.0386 0.6639 0.082 Uiso calc R 1 . .
H H25B 0.6054 0.0717 0.7547 0.082 Uiso calc R 1 . .
C C26 0.4354(3) 0.09271(17) 0.61840(16) 0.0806(6) Uani d . 1 . .
H H26A 0.3285 0.0490 0.5663 0.121 Uiso calc R 1 . .
H H26B 0.5055 0.1117 0.5786 0.121 Uiso calc R 1 . .
H H26C 0.4322 0.1596 0.6563 0.121 Uiso calc R 1 . .
C C27 0.2699(2) -0.11834(14) 0.72177(16) 0.0646(5) Uani d . 1 . .
H H27A 0.2679 -0.1551 0.7837 0.078 Uiso calc R 1 . .
H H27B 0.2989 -0.1627 0.6727 0.078 Uiso calc R 1 . .
C C28 0.1023(2) -0.11651(16) 0.65768(16) 0.0717(5) Uani d . 1 . .
H H28A 0.0664 -0.0811 0.7077 0.108 Uiso calc R 1 . .
H H28B 0.0299 -0.1915 0.6253 0.108 Uiso calc R 1 . .
H H28C 0.1040 -0.0758 0.5992 0.108 Uiso calc R 1 . .
N N1 0.12851(17) 0.28688(11) 0.77682(12) 0.0596(4) Uani d . 1 . .
N N2 0.19388(19) 0.61432(12) 1.41508(12) 0.0581(4) Uani d D 1 . .
H H2 0.231(2) 0.6657(13) 1.3829(16) 0.087 Uiso d D 1 . .
N N3 0.1989(2) 0.64809(13) 1.52280(14) 0.0672(4) Uani d D 1 . .
H H3B 0.268(2) 0.6211(18) 1.5658(15) 0.101 Uiso d D 1 . .
H H3A 0.1032(15) 0.6189(17) 1.5226(19) 0.101 Uiso d D 1 . .
N N4 0.39535(17) -0.00890(12) 0.76634(12) 0.0579(4) Uani d . 1 . .
N N5 0.3063(2) 0.25209(14) 1.37695(14) 0.0663(4) Uani d D 1 . .
H H5 0.241(2) 0.1841(10) 1.3507(18) 0.099 Uiso d D 1 . .
N N6 0.3254(2) 0.30988(17) 1.48147(15) 0.0782(5) Uani d D 1 . .
H H6B 0.270(3) 0.3544(18) 1.470(2) 0.117 Uiso d D 1 . .
H H6A 0.4263(14) 0.3504(18) 1.5136(19) 0.117 Uiso d D 1 . .
O O1 0.21779(13) 0.54484(8) 1.09751(9) 0.0493(3) Uani d . 1 . .
O O2 0.27280(15) 0.67378(9) 1.24139(10) 0.0638(3) Uani d . 1 . .
O O3 0.07200(17) 0.43205(10) 1.39865(11) 0.0697(4) Uani d . 1 . .
O O4 0.23680(13) 0.05352(9) 1.07136(9) 0.0542(3) Uani d . 1 . .
O O5 0.15179(15) 0.06693(10) 1.20795(11) 0.0694(4) Uani d . 1 . .
O O6 0.48723(17) 0.39132(11) 1.34921(11) 0.0751(4) Uani d . 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'
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
O2 C1 O1 . . 115.01(14) ?
O2 C1 C2 . . 127.53(15) ?
O1 C1 C2 . . 117.45(14) ?
C4 C2 C1 . . 119.34(14) ?
C4 C2 C3 . . 118.69(14) ?
C1 C2 C3 . . 121.94(14) ?
O3 C3 N2 . . 122.13(15) ?
O3 C3 C2 . . 120.46(15) ?
N2 C3 C2 . . 117.41(14) ?
C2 C4 C5 . . 122.75(14) ?
C2 C4 H4 . . 118.6 ?
C5 C4 H4 . . 118.6 ?
C6 C5 C4 . . 117.57(14) ?
C6 C5 C10 . . 116.19(14) ?
C4 C5 C10 . . 126.19(14) ?
C7 C6 O1 . . 116.17(13) ?
C7 C6 C5 . . 123.47(14) ?
O1 C6 C5 . . 120.35(13) ?
C6 C7 C8 . . 119.52(15) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
N1 C8 C7 . . 121.23(15) ?
N1 C8 C9 . . 121.16(15) ?
C7 C8 C9 . . 117.60(14) ?
C10 C9 C8 . . 120.88(15) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C5 . . 122.33(15) ?
C9 C10 H10 . . 118.8 ?
C5 C10 H10 . . 118.8 ?
N1 C11 C12 . . 111.83(15) ?
N1 C11 H11A . . 109.3 ?
C12 C11 H11A . . 109.3 ?
N1 C11 H11B . . 109.3 ?
C12 C11 H11B . . 109.3 ?
H11A C11 H11B . . 107.9 ?
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 ?
N1 C13 C14 . . 111.26(15) ?
N1 C13 H13A . . 109.4 ?
C14 C13 H13A . . 109.4 ?
N1 C13 H13B . . 109.4 ?
C14 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O5 C15 O4 . . 115.15(15) ?
O5 C15 C16 . . 127.16(16) ?
O4 C15 C16 . . 117.69(14) ?
C18 C16 C15 . . 118.90(16) ?
C18 C16 C17 . . 118.62(16) ?
C15 C16 C17 . . 122.48(15) ?
O6 C17 N5 . . 121.62(18) ?
O6 C17 C16 . . 120.77(16) ?
N5 C17 C16 . . 117.59(17) ?
C16 C18 C19 . . 122.60(17) ?
C16 C18 H18 . . 118.7 ?
C19 C18 H18 . . 118.7 ?
C20 C19 C18 . . 117.92(15) ?
C20 C19 C24 . . 116.24(16) ?
C18 C19 C24 . . 125.83(16) ?
C21 C20 O4 . . 116.70(14) ?
C21 C20 C19 . . 123.23(14) ?
O4 C20 C19 . . 120.07(14) ?
C20 C21 C22 . . 119.95(16) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
N4 C22 C21 . . 121.31(16) ?
N4 C22 C23 . . 121.43(15) ?
C21 C22 C23 . . 117.25(16) ?
C24 C23 C22 . . 121.02(15) ?
C24 C23 H23 . . 119.5 ?
C22 C23 H23 . . 119.5 ?
C23 C24 C19 . . 122.30(16) ?
C23 C24 H24 . . 118.9 ?
C19 C24 H24 . . 118.9 ?
N4 C25 C26 . . 113.65(15) ?
N4 C25 H25A . . 108.8 ?
C26 C25 H25A . . 108.8 ?
N4 C25 H25B . . 108.8 ?
C26 C25 H25B . . 108.8 ?
H25A C25 H25B . . 107.7 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N4 C27 C28 . . 114.99(15) ?
N4 C27 H27A . . 108.5 ?
C28 C27 H27A . . 108.5 ?
N4 C27 H27B . . 108.5 ?
C28 C27 H27B . . 108.5 ?
H27A C27 H27B . . 107.5 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C8 N1 C11 . . 121.48(14) ?
C8 N1 C13 . . 122.05(14) ?
C11 N1 C13 . . 116.37(13) ?
C3 N2 N3 . . 123.96(15) ?
C3 N2 H2 . . 118.5(14) ?
N3 N2 H2 . . 117.5(14) ?
N2 N3 H3B . . 103.8(14) ?
N2 N3 H3A . . 108.3(16) ?
H3B N3 H3A . . 112(2) ?
C22 N4 C27 . . 121.26(14) ?
C22 N4 C25 . . 121.55(15) ?
C27 N4 C25 . . 117.10(15) ?
C17 N5 N6 . . 122.83(18) ?
C17 N5 H5 . . 117.4(15) ?
N6 N5 H5 . . 119.7(15) ?
N5 N6 H6B . . 108.7(17) ?
N5 N6 H6A . . 106.1(17) ?
H6B N6 H6A . . 107(2) ?
C1 O1 C6 . . 122.45(12) ?
C15 O4 C20 . . 122.81(13) ?
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 O2 . 1.2131(19) ?
C1 O1 . 1.3757(18) ?
C1 C2 . 1.443(2) ?
C2 C4 . 1.354(2) ?
C2 C3 . 1.487(2) ?
C3 O3 . 1.2372(19) ?
C3 N2 . 1.324(2) ?
C4 C5 . 1.403(2) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.395(2) ?
C5 C10 . 1.404(2) ?
C6 C7 . 1.371(2) ?
C6 O1 . 1.3785(18) ?
C7 C8 . 1.409(2) ?
C7 H7 . 0.9300 ?
C8 N1 . 1.3534(19) ?
C8 C9 . 1.425(2) ?
C9 C10 . 1.353(2) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 N1 . 1.462(2) ?
C11 C12 . 1.502(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N1 . 1.487(2) ?
C13 C14 . 1.501(3) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 O5 . 1.2187(18) ?
C15 O4 . 1.3732(19) ?
C15 C16 . 1.445(3) ?
C16 C18 . 1.366(2) ?
C16 C17 . 1.489(2) ?
C17 O6 . 1.231(2) ?
C17 N5 . 1.332(2) ?
C18 C19 . 1.406(2) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.393(2) ?
C19 C24 . 1.406(2) ?
C20 C21 . 1.367(2) ?
C20 O4 . 1.3808(17) ?
C21 C22 . 1.410(2) ?
C21 H21 . 0.9300 ?
C22 N4 . 1.363(2) ?
C22 C23 . 1.422(2) ?
C23 C24 . 1.350(2) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 N4 . 1.475(2) ?
C25 C26 . 1.496(3) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 N4 . 1.462(2) ?
C27 C28 . 1.507(3) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
N2 N3 . 1.406(2) ?
N2 H2 . 0.86(3) ?
N3 H3B . 0.87(3) ?
N3 H3A . 0.87(3) ?
N5 N6 . 1.413(2) ?
N5 H5 . 0.87(3) ?
N6 H6B . 0.86(3) ?
N6 H6A . 0.87(3) ?
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
N2 H2 O2 . 0.86(3) 2.012(15) 2.7098(18) 137.2(18)
N5 H5 O5 . 0.87(3) 2.027(16) 2.733(2) 138(2)
N6 H6B O3 . 0.86(3) 2.296(12) 3.131(2) 164(2)
N3 H3A O3 2_568 0.87(3) 2.197(13) 3.002(2) 155(2)
N3 H3B O6 2_668 0.87(3) 2.230(13) 3.039(2) 154(2)
