#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:15:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301787 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/05/1560505.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_1560505
loop_
_publ_author_name
'Paul, Aparup'
'Bertolasi, Valerio'
'Figuerola, Albert'
'Manna, Subal Chandra'
_publ_section_title
;
 Structural and magnetic characterization of three tetranuclear Cu(II)
 complexes with face-sharing-dicubane/double-open-cubane like core
 framework
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              29
_journal_page_last               38
_journal_paper_doi               10.1016/j.jssc.2017.02.009
_journal_volume                  249
_journal_year                    2017
_chemical_formula_moiety         'C22 H26 Cu2 N2 O6, C3 H7 N O'
_chemical_formula_sum            'C25 H33 Cu2 N3 O5'
_chemical_formula_weight         582.62
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 123.4964(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.1271(4)
_cell_length_b                   10.7513(2)
_cell_length_c                   21.5858(5)
_cell_measurement_reflns_used    19409
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.04
_cell_volume                     5249.97(18)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and 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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19409
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SORTAV (R.H.Blessing,Acta Cryst., 1995, A51, 33)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+2.6125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5519
_reflns_number_total             7578
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            JSSC-2017-249-29.cif
_cod_data_source_block           icvu-203
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        5249.97(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1560505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.207689(12) 0.34444(2) 0.508956(15) 0.04214(9) Uani 1 1 d . . .
O1 O 0.27165(7) 0.44227(16) 0.58534(10) 0.0516(4) Uani 1 1 d . . .
C1 C 0.27205(11) 0.5085(2) 0.63685(12) 0.0474(5) Uani 1 1 d . . .
C2 C 0.32097(13) 0.5846(3) 0.68364(15) 0.0638(7) Uani 1 1 d . . .
H2 H 0.3524 0.5866 0.6776 0.077 Uiso 1 1 calc R . .
C3 C 0.32364(17) 0.6561(3) 0.73791(18) 0.0838(11) Uani 1 1 d . . .
H3 H 0.3567 0.7055 0.7679 0.101 Uiso 1 1 calc R . .
C4 C 0.27790(18) 0.6560(4) 0.7489(2) 0.0926(12) Uani 1 1 d . . .
H4 H 0.2799 0.7049 0.7858 0.111 Uiso 1 1 calc R . .
C5 C 0.22982(15) 0.5827(3) 0.70456(18) 0.0763(9) Uani 1 1 d . . .
H5 H 0.1992 0.5817 0.7120 0.092 Uiso 1 1 calc R . .
C6 C 0.22517(12) 0.5085(2) 0.64780(14) 0.0524(6) Uani 1 1 d . . .
C7 C 0.17103(12) 0.4403(2) 0.60209(15) 0.0543(6) Uani 1 1 d . . .
H7 H 0.1432 0.4454 0.6144 0.065 Uiso 1 1 calc R . .
N1 N 0.15776(9) 0.37309(19) 0.54588(12) 0.0505(5) Uani 1 1 d . . .
C8 C 0.10016(11) 0.3076(3) 0.50282(16) 0.0597(6) Uani 1 1 d . . .
H8 H 0.0691 0.3638 0.4960 0.072 Uiso 1 1 calc R . .
C9 C 0.09002(10) 0.2811(2) 0.42741(13) 0.0516(5) Uani 1 1 d . . .
H9A H 0.0606 0.2160 0.4029 0.062 Uiso 1 1 calc R . .
H9B H 0.0746 0.3553 0.3969 0.062 Uiso 1 1 calc R . .
O2 O 0.14250(6) 0.24384(14) 0.43324(8) 0.0427(3) Uani 1 1 d . . .
C10 C 0.10186(14) 0.1965(3) 0.54460(17) 0.0695(7) Uani 1 1 d . . .
H10A H 0.1134 0.2222 0.5939 0.083 Uiso 1 1 calc R . .
H10B H 0.1319 0.1400 0.5502 0.083 Uiso 1 1 calc R . .
C11 C 0.04321(18) 0.1269(4) 0.5079(2) 0.0951(12) Uani 1 1 d . . .
H11A H 0.0126 0.1834 0.4991 0.143 Uiso 1 1 calc R . .
H11B H 0.0464 0.0611 0.5400 0.143 Uiso 1 1 calc R . .
H11C H 0.0337 0.0924 0.4615 0.143 Uiso 1 1 calc R . .
Cu2 Cu 0.172010(12) 0.07290(2) 0.467505(15) 0.04292(9) Uani 1 1 d . . .
O3 O 0.09909(7) -0.00594(15) 0.39943(9) 0.0537(4) Uani 1 1 d . . .
C12 C 0.08043(10) -0.1113(2) 0.41006(14) 0.0506(5) Uani 1 1 d . . .
C13 C 0.02297(12) -0.1522(3) 0.35440(18) 0.0654(7) Uani 1 1 d . . .
H13 H 0.0000 -0.1047 0.3117 0.078 Uiso 1 1 calc R . .
C14 C 0.00034(13) -0.2626(3) 0.3626(2) 0.0803(10) Uani 1 1 d . . .
H14 H -0.0374 -0.2880 0.3248 0.096 Uiso 1 1 calc R . .
C15 C 0.03266(16) -0.3353(3) 0.4256(2) 0.0860(11) Uani 1 1 d . . .
H15 H 0.0168 -0.4085 0.4306 0.103 Uiso 1 1 calc R . .
C16 C 0.08780(14) -0.2981(3) 0.4798(2) 0.0767(9) Uani 1 1 d . . .
H16 H 0.1095 -0.3466 0.5224 0.092 Uiso 1 1 calc R . .
C17 C 0.11363(11) -0.1877(2) 0.47405(15) 0.0552(6) Uani 1 1 d . . .
C18 C 0.17318(12) -0.1608(2) 0.53381(16) 0.0557(6) Uani 1 1 d . . .
H18 H 0.1917 -0.2174 0.5728 0.067 Uiso 1 1 calc R . .
N2 N 0.20296(9) -0.06539(17) 0.53784(11) 0.0491(5) Uani 1 1 d . . .
C19 C 0.26454(11) -0.0476(2) 0.60169(14) 0.0524(6) Uani 1 1 d . . .
H19 H 0.2687 -0.0824 0.6463 0.063 Uiso 1 1 calc R . .
C20 C 0.27352(11) 0.0927(2) 0.61110(13) 0.0489(5) Uani 1 1 d . . .
H20A H 0.2545 0.1253 0.6348 0.059 Uiso 1 1 calc R . .
H20B H 0.3154 0.1112 0.6428 0.059 Uiso 1 1 calc R . .
O4 O 0.24923(7) 0.15044(13) 0.54084(8) 0.0410(3) Uani 1 1 d . . .
C21 C 0.30697(12) -0.1134(3) 0.58818(16) 0.0633(7) Uani 1 1 d . . .
H21A H 0.3020 -0.0807 0.5432 0.076 Uiso 1 1 calc R . .
H21B H 0.2971 -0.2012 0.5803 0.076 Uiso 1 1 calc R . .
C22 C 0.37125(14) -0.0991(3) 0.6519(2) 0.0835(10) Uani 1 1 d . . .
H22A H 0.3839 -0.0153 0.6530 0.125 Uiso 1 1 calc R . .
H22B H 0.3953 -0.1555 0.6450 0.125 Uiso 1 1 calc R . .
H22C H 0.3752 -0.1175 0.6980 0.125 Uiso 1 1 calc R . .
O1A O 0.42211(17) 0.0726(3) 0.8630(3) 0.1463(16) Uani 1 1 d . . .
C1A C 0.43068(17) 0.1322(4) 0.8229(3) 0.0992(12) Uani 1 1 d . . .
H1A H 0.4511 0.0917 0.8056 0.119 Uiso 1 1 calc R . .
N1A N 0.41494(13) 0.2473(3) 0.80034(16) 0.0851(8) Uani 1 1 d . . .
C2A C 0.4264(3) 0.3062(5) 0.7504(2) 0.1290(17) Uani 1 1 d . . .
H2A1 H 0.4515 0.2540 0.7432 0.193 Uiso 1 1 calc R . .
H2A2 H 0.4456 0.3846 0.7707 0.193 Uiso 1 1 calc R . .
H2A3 H 0.3898 0.3198 0.7036 0.193 Uiso 1 1 calc R . .
C3A C 0.3847(3) 0.3207(6) 0.8252(3) 0.143(2) Uani 1 1 d . . .
H3A1 H 0.3429 0.3188 0.7882 0.214 Uiso 1 1 calc R . .
H3A2 H 0.3985 0.4050 0.8329 0.214 Uiso 1 1 calc R . .
H3A3 H 0.3924 0.2873 0.8709 0.214 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 N1 93.75(8) . .
O1 Cu1 O2 178.66(7) . .
N1 Cu1 O2 85.20(7) . .
O1 Cu1 O4 85.78(7) . 7_556
N1 Cu1 O4 167.39(8) . 7_556
O2 Cu1 O4 95.43(6) . 7_556
O1 Cu1 O4 100.35(7) . .
N1 Cu1 O4 111.16(8) . .
O2 Cu1 O4 79.29(6) . .
O4 Cu1 O4 81.27(6) 7_556 .
O1 Cu1 Cu2 140.10(6) . .
N1 Cu1 Cu2 95.28(6) . .
O2 Cu1 Cu2 39.34(4) . .
O4 Cu1 Cu2 93.11(4) 7_556 .
O4 Cu1 Cu2 40.52(4) . .
C1 O1 Cu1 127.24(15) . .
C1 O1 Cu2 137.67(14) . 7_556
Cu1 O1 Cu2 93.81(7) . 7_556
O1 C1 C2 119.2(2) . .
O1 C1 C6 123.5(2) . .
C2 C1 C6 117.4(2) . .
C3 C2 C1 121.7(3) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 121.1(3) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 118.6(3) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 122.0(3) . .
C4 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
C5 C6 C1 119.2(2) . .
C5 C6 C7 116.9(2) . .
C1 C6 C7 123.8(2) . .
N1 C7 C6 125.7(2) . .
N1 C7 H7 117.1 . .
C6 C7 H7 117.1 . .
C7 N1 C8 120.6(2) . .
C7 N1 Cu1 125.75(17) . .
C8 N1 Cu1 113.63(16) . .
C10 C8 N1 109.5(2) . .
C10 C8 C9 115.3(2) . .
N1 C8 C9 105.4(2) . .
C10 C8 H8 108.8 . .
N1 C8 H8 108.8 . .
C9 C8 H8 108.8 . .
O2 C9 C8 112.26(19) . .
O2 C9 H9A 109.2 . .
C8 C9 H9A 109.2 . .
O2 C9 H9B 109.2 . .
C8 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C9 O2 Cu1 108.71(13) . .
C9 O2 Cu2 118.39(14) . .
Cu1 O2 Cu2 102.12(7) . .
C8 C10 C11 114.0(3) . .
C8 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
C8 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O3 Cu2 N2 94.55(8) . .
O3 Cu2 O2 95.28(7) . .
N2 Cu2 O2 155.48(8) . .
O3 Cu2 O4 178.11(6) . .
N2 Cu2 O4 83.56(7) . .
O2 Cu2 O4 86.50(6) . .
O3 Cu2 O1 105.75(7) . 7_556
N2 Cu2 O1 101.98(8) . 7_556
O2 Cu2 O1 96.87(6) . 7_556
O4 Cu2 O1 74.62(6) . 7_556
O3 Cu2 Cu1 133.06(5) . .
N2 Cu2 Cu1 124.75(6) . .
O2 Cu2 Cu1 38.53(4) . .
O4 Cu2 Cu1 48.61(4) . .
O1 Cu2 Cu1 91.30(4) 7_556 .
C12 O3 Cu2 126.15(16) . .
O3 C12 C13 118.1(2) . .
O3 C12 C17 124.8(2) . .
C13 C12 C17 117.1(2) . .
C14 C13 C12 121.0(3) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C15 C14 C13 121.5(3) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C16 C15 C14 118.8(3) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.6 . .
C15 C16 C17 122.3(3) . .
C15 C16 H16 118.8 . .
C17 C16 H16 118.8 . .
C16 C17 C12 119.4(2) . .
C16 C17 C18 117.1(3) . .
C12 C17 C18 123.5(2) . .
N2 C18 C17 125.4(2) . .
N2 C18 H18 117.3 . .
C17 C18 H18 117.3 . .
C18 N2 C19 120.9(2) . .
C18 N2 Cu2 125.00(18) . .
C19 N2 Cu2 113.95(14) . .
N2 C19 C21 110.4(2) . .
N2 C19 C20 105.54(19) . .
C21 C19 C20 114.0(2) . .
N2 C19 H19 108.9 . .
C21 C19 H19 108.9 . .
C20 C19 H19 108.9 . .
O4 C20 C19 110.16(19) . .
O4 C20 H20A 109.6 . .
C19 C20 H20A 109.6 . .
O4 C20 H20B 109.6 . .
C19 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C20 O4 Cu1 121.84(14) . 7_556
C20 O4 Cu2 109.39(13) . .
Cu1 O4 Cu2 104.99(7) 7_556 .
C20 O4 Cu1 125.52(13) . .
Cu1 O4 Cu1 98.73(6) 7_556 .
Cu2 O4 Cu1 90.87(6) . .
C19 C21 C22 113.2(3) . .
C19 C21 H21A 108.9 . .
C22 C21 H21A 108.9 . .
C19 C21 H21B 108.9 . .
C22 C21 H21B 108.9 . .
H21A C21 H21B 107.7 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O1A C1A N1A 128.3(5) . .
O1A C1A H1A 115.8 . .
N1A C1A H1A 115.8 . .
C1A N1A C2A 122.6(4) . .
C1A N1A C3A 121.0(4) . .
C2A N1A C3A 116.5(4) . .
N1A C2A H2A1 109.5 . .
N1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
N1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1A C3A H3A1 109.5 . .
N1A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
N1A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9178(16) .
Cu1 N1 1.938(2) .
Cu1 O2 1.9437(15) .
Cu1 O4 1.9777(15) 7_556
Cu1 O4 2.2886(14) .
Cu1 Cu2 3.0504(4) .
O1 C1 1.316(3) .
O1 Cu2 2.3638(17) 7_556
C1 C2 1.404(3) .
C1 C6 1.416(3) .
C2 C3 1.369(4) .
C2 H2 0.9300 .
C3 C4 1.387(5) .
C3 H3 0.9300 .
C4 C5 1.364(4) .
C4 H4 0.9300 .
C5 C6 1.408(4) .
C5 H5 0.9300 .
C6 C7 1.439(4) .
C7 N1 1.281(3) .
C7 H7 0.9300 .
N1 C8 1.483(3) .
C8 C10 1.481(4) .
C8 C9 1.521(4) .
C8 H8 0.9800 .
C9 O2 1.416(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
O2 Cu2 1.9779(15) .
C10 C11 1.526(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
Cu2 O3 1.8927(16) .
Cu2 N2 1.9528(19) .
Cu2 O4 1.9821(15) .
Cu2 O1 2.3638(17) 7_556
O3 C12 1.311(3) .
C12 C13 1.414(4) .
C12 C17 1.422(4) .
C13 C14 1.391(4) .
C13 H13 0.9300 .
C14 C15 1.383(5) .
C14 H14 0.9300 .
C15 C16 1.355(4) .
C15 H15 0.9300 .
C16 C17 1.418(4) .
C16 H16 0.9300 .
C17 C18 1.434(4) .
C18 N2 1.279(3) .
C18 H18 0.9300 .
N2 C19 1.478(3) .
C19 C21 1.511(4) .
C19 C20 1.523(3) .
C19 H19 0.9800 .
C20 O4 1.420(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
O4 Cu1 1.9777(15) 7_556
C21 C22 1.519(4) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
O1A C1A 1.198(5) .
C1A N1A 1.312(5) .
C1A H1A 0.9300 .
N1A C2A 1.425(5) .
N1A C3A 1.438(6) .
C2A H2A1 0.9600 .
C2A H2A2 0.9600 .
C2A H2A3 0.9600 .
C3A H3A1 0.9600 .
C3A H3A2 0.9600 .
C3A H3A3 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307222
