#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/05/7050594.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_7050594
loop_
_publ_author_name
'Martin Chadim'
'Pilar Díaz'
'Enrique García-España'
'Jana Hodacova'
'Peter C. Junk'
'Julio Latorre'
'José M. Llinares'
'Conxa Soriano'
'Jiri Zavada'
_publ_section_title
;
 Copper(II) and Zn(II) coordination chemistry of tetraaza[n]cyclophanes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              1132
_journal_page_last               1139
_journal_paper_doi               10.1039/b303470d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C28.5 H35 N10 O14.5'
_chemical_formula_weight         749.66
_chemical_name_common            janaB
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.796(3)
_cell_angle_beta                 92.386(3)
_cell_angle_gamma                101.263(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1875(12)
_cell_length_b                   13.3925(19)
_cell_length_c                   15.778(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1692.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'omega 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7904
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9822
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.001(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1562P)²+0.2677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2123
_refine_ls_wR_factor_ref         0.2435
_reflns_number_gt                3206
_reflns_number_total             4854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303470d.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28.50 H35 N10 O14.50'
_cod_database_code               7050594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.3178(4) 0.4358(2) 0.83723(19) 0.0444(7) Uani 1 1 d . . .
N2 N 0.1196(4) 0.2332(2) 0.81877(19) 0.0494(8) Uani 1 1 d . . .
N3 N 0.1149(4) 0.2844(3) 0.6562(2) 0.0501(8) Uani 1 1 d . . .
N4 N 0.4665(4) 0.3402(2) 0.70524(19) 0.0490(8) Uani 1 1 d . . .
C1 C 0.5154(4) 0.5706(3) 0.7741(2) 0.0495(9) Uani 1 1 d . . .
C2 C 0.4861(5) 0.6678(3) 0.7633(3) 0.0609(11) Uani 1 1 d . . .
H2 H 0.4385 0.7016 0.8075 0.084(3) Uiso 1 1 calc R . .
C3 C 0.5252(6) 0.7166(3) 0.6891(3) 0.0710(12) Uani 1 1 d . . .
H3 H 0.5020 0.7825 0.6817 0.084(3) Uiso 1 1 calc R . .
C4 C 0.5978(5) 0.6685(4) 0.6263(3) 0.0683(12) Uani 1 1 d . . .
H4 H 0.6255 0.7015 0.5754 0.084(3) Uiso 1 1 calc R . .
C5 C 0.6306(5) 0.5726(3) 0.6367(2) 0.0583(10) Uani 1 1 d . . .
H5 H 0.6812 0.5403 0.5928 0.084(3) Uiso 1 1 calc R . .
C6 C 0.5908(4) 0.5222(3) 0.7104(2) 0.0490(9) Uani 1 1 d . . .
C7 C 0.4668(5) 0.5198(3) 0.8548(2) 0.0572(10) Uani 1 1 d . . .
H7A H 0.5609 0.4917 0.8785 0.084(3) Uiso 1 1 calc R . .
H7B H 0.4408 0.5706 0.8972 0.084(3) Uiso 1 1 calc R . .
C8 C 0.2592(5) 0.3806(3) 0.9129(2) 0.0518(9) Uani 1 1 d . . .
H8A H 0.2406 0.4299 0.9585 0.084(3) Uiso 1 1 calc R . .
H8B H 0.3456 0.3443 0.9343 0.084(3) Uiso 1 1 calc R . .
C9 C 0.0992(4) 0.3048(3) 0.8907(2) 0.0519(9) Uani 1 1 d . . .
H9A H 0.0654 0.2658 0.9409 0.084(3) Uiso 1 1 calc R . .
H9B H 0.0098 0.3418 0.8751 0.084(3) Uiso 1 1 calc R . .
C10 C -0.0351(5) 0.1600(3) 0.7931(3) 0.0662(11) Uani 1 1 d . . .
H10A H -0.0068 0.0948 0.7723 0.084(3) Uiso 1 1 calc R . .
H10B H -0.1031 0.1464 0.8433 0.084(3) Uiso 1 1 calc R . .
C11 C -0.1329(6) 0.1972(4) 0.7268(3) 0.0873(15) Uani 1 1 d . . .
H11A H -0.1618 0.2616 0.7491 0.084(3) Uiso 1 1 calc R . .
H11B H -0.2386 0.1470 0.7157 0.084(3) Uiso 1 1 calc R . .
C12 C -0.0538(5) 0.2166(3) 0.6437(3) 0.0641(11) Uani 1 1 d . . .
H12A H -0.0431 0.1508 0.6151 0.084(3) Uiso 1 1 calc R . .
H12B H -0.1262 0.2489 0.6065 0.084(3) Uiso 1 1 calc R . .
C13 C 0.2425(5) 0.2524(3) 0.6038(3) 0.0579(10) Uani 1 1 d . . .
H13A H 0.2037 0.2473 0.5432 0.084(3) Uiso 1 1 calc R . .
H13B H 0.2582 0.1840 0.6195 0.084(3) Uiso 1 1 calc R . .
C14 C 0.4061(5) 0.3264(3) 0.6159(2) 0.0574(10) Uani 1 1 d . . .
H14A H 0.4899 0.3012 0.5816 0.084(3) Uiso 1 1 calc R . .
H14B H 0.3927 0.3931 0.5951 0.084(3) Uiso 1 1 calc R . .
C15 C 0.6228(5) 0.4160(3) 0.7183(3) 0.0584(10) Uani 1 1 d . . .
H15A H 0.7020 0.4021 0.6756 0.084(3) Uiso 1 1 calc R . .
H15B H 0.6739 0.4104 0.7754 0.084(3) Uiso 1 1 calc R . .
O1A O 0.0817(3) 0.4827(2) 0.71872(16) 0.0594(7) Uani 1 1 d . . .
N1A N -0.0401(4) 0.5936(3) 0.8526(2) 0.0574(9) Uani 1 1 d . . .
O2A O 0.0293(5) 0.5293(3) 0.8793(2) 0.0978(12) Uani 1 1 d . . .
O3A O -0.1416(5) 0.6264(3) 0.8931(2) 0.1036(13) Uani 1 1 d . . .
N2A N -0.0352(6) 0.8696(3) 0.6670(4) 0.0914(13) Uani 1 1 d . . .
O4A O -0.0960(7) 0.9128(3) 0.7229(3) 0.1261(16) Uani 1 1 d . . .
O5A O -0.0040(6) 0.9055(3) 0.5984(3) 0.1226(15) Uani 1 1 d . . .
N3A N 0.1614(4) 0.5720(3) 0.5590(2) 0.0643(10) Uani 1 1 d . . .
O6A O 0.2207(5) 0.6261(3) 0.5019(2) 0.1075(13) Uani 1 1 d . . .
O7A O 0.1569(5) 0.4813(3) 0.5564(2) 0.0877(11) Uani 1 1 d . . .
C1A C 0.0610(4) 0.5711(3) 0.7069(2) 0.0450(9) Uani 1 1 d . . .
C2A C -0.0006(4) 0.6338(3) 0.7704(2) 0.0469(9) Uani 1 1 d . . .
C3A C -0.0310(5) 0.7284(3) 0.7582(3) 0.0588(10) Uani 1 1 d . . .
H3A H -0.0754 0.7648 0.8019 0.084(3) Uiso 1 1 calc R . .
C4A C 0.0037(5) 0.7707(3) 0.6813(3) 0.0619(11) Uani 1 1 d . . .
C5A C 0.0692(5) 0.7199(3) 0.6178(3) 0.0585(10) Uani 1 1 d . . .
H5A H 0.0966 0.7513 0.5662 0.084(3) Uiso 1 1 calc R . .
C6A C 0.0949(4) 0.6225(3) 0.6295(2) 0.0512(9) Uani 1 1 d . . .
O1B O 0.4701(4) 0.2076(2) 0.84759(19) 0.0708(8) Uani 1 1 d . . .
N1B N 0.6862(5) 0.2603(3) 0.9978(3) 0.0727(10) Uani 1 1 d . . .
O2B O 0.6808(6) 0.3351(3) 0.9575(3) 0.1136(14) Uani 1 1 d . . .
O3B O 0.7258(6) 0.2655(3) 1.0738(3) 0.1143(14) Uani 1 1 d . . .
N2B N 0.7730(6) -0.0869(4) 0.9862(3) 0.0836(12) Uani 1 1 d . . .
O4B O 0.8573(5) -0.0639(3) 1.0524(3) 0.1020(13) Uani 1 1 d . . .
O5B O 0.7458(7) -0.1719(4) 0.9509(3) 0.1400(19) Uani 1 1 d . . .
N3B N 0.4154(6) 0.0093(4) 0.7661(3) 0.0861(12) Uani 1 1 d . . .
O6B O 0.3962(11) 0.0711(5) 0.7179(4) 0.208(4) Uani 1 1 d . . .
O7B O 0.3532(8) -0.0758(4) 0.7514(4) 0.173(3) Uani 1 1 d . . .
C1B C 0.5421(4) 0.1424(3) 0.8773(2) 0.0510(9) Uani 1 1 d . . .
C2B C 0.6508(4) 0.1596(3) 0.9525(2) 0.0492(9) Uani 1 1 d . . .
C3B C 0.7234(4) 0.0862(3) 0.9880(2) 0.0562(10) Uani 1 1 d . . .
H3B H 0.7911 0.1017 1.0391 0.084(3) Uiso 1 1 calc R . .
C4B C 0.6970(5) -0.0101(3) 0.9485(3) 0.0581(11) Uani 1 1 d . . .
C5B C 0.5956(5) -0.0348(3) 0.8757(3) 0.0599(10) Uani 1 1 d . . .
H5B H 0.5768 -0.1017 0.8492 0.084(3) Uiso 1 1 calc R . .
C6B C 0.5226(5) 0.0391(3) 0.8423(3) 0.0564(10) Uani 1 1 d . . .
C1S C 0.4797(18) -0.0424(9) 0.4860(8) 0.102(4) Uani 0.50 1 d P . .
C2S C 0.3594(12) 0.0173(8) 0.4762(7) 0.181(4) Uani 1 1 d . . .
O1S O 0.4313(18) -0.1280(10) 0.4609(13) 0.232(8) Uani 0.50 1 d P . .
H1NA H 0.243(4) 0.459(2) 0.818(2) 0.031(9) Uiso 1 1 d . . .
H1NB H 0.355(5) 0.394(3) 0.796(3) 0.058(11) Uiso 1 1 d . . .
H2NA H 0.205(8) 0.202(5) 0.841(4) 0.13(2) Uiso 1 1 d . . .
H3NA H 0.115(6) 0.346(4) 0.648(3) 0.091(17) Uiso 1 1 d . . .
H3NB H 0.135(5) 0.274(3) 0.715(3) 0.079(14) Uiso 1 1 d . . .
H4NA H 0.489(4) 0.283(3) 0.717(2) 0.046(10) Uiso 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N1 C7 114.4(3) . . ?
C10 N2 C9 113.0(3) . . ?
C13 N3 C12 114.1(3) . . ?
C14 N4 C15 112.2(3) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 C7 119.1(3) . . ?
C6 C1 C7 121.4(3) . . ?
C1 C2 C3 121.1(4) . . ?
C4 C3 C2 119.2(4) . . ?
C3 C4 C5 120.4(4) . . ?
C4 C5 C6 121.1(4) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C15 119.6(3) . . ?
C1 C6 C15 121.7(3) . . ?
N1 C7 C1 110.0(3) . . ?
N1 C8 C9 110.4(3) . . ?
N2 C9 C8 111.1(3) . . ?
C11 C10 N2 112.2(4) . . ?
C10 C11 C12 117.0(4) . . ?
N3 C12 C11 111.2(4) . . ?
N3 C13 C14 111.5(3) . . ?
N4 C14 C13 111.7(3) . . ?
N4 C15 C6 110.6(3) . . ?
O1A O1A C1A 0(10) 1 . ?
O3A N1A O2A 121.3(4) . 1 ?
O3A N1A O2A 121.3(4) . . ?
O2A N1A O2A 0.0(3) 1 . ?
O3A N1A C2A 118.8(3) . . ?
O2A N1A C2A 119.9(3) 1 . ?
O2A N1A C2A 119.9(3) . . ?
O2A O2A N1A 0(10) 1 . ?
O4A N2A O5A 123.2(5) . . ?
O4A N2A C4A 118.9(5) . . ?
O5A N2A C4A 117.8(5) . . ?
O7A N3A O7A 0.0(3) 1 . ?
O7A N3A O6A 122.1(4) 1 . ?
O7A N3A O6A 122.1(4) . . ?
O7A N3A C6A 121.0(3) 1 . ?
O7A N3A C6A 121.0(3) . . ?
O6A N3A C6A 117.0(4) . . ?
O7A O7A N3A 0(10) 1 . ?
O1A C1A O1A 0.0(2) 1 . ?
O1A C1A C6A 124.6(3) 1 . ?
O1A C1A C6A 124.6(3) . . ?
O1A C1A C2A 123.3(3) 1 . ?
O1A C1A C2A 123.3(3) . . ?
C6A C1A C2A 112.1(3) . . ?
C3A C2A C1A 124.6(3) . . ?
C3A C2A N1A 116.2(3) . . ?
C1A C2A N1A 119.2(3) . . ?
C2A C3A C4A 119.0(4) . . ?
C5A C4A C3A 121.4(4) . . ?
C5A C4A N2A 119.6(4) . . ?
C3A C4A N2A 119.0(4) . . ?
C4A C5A C6A 119.4(4) . . ?
C5A C6A C1A 123.5(3) . . ?
C5A C6A N3A 116.6(3) . . ?
C1A C6A N3A 119.9(3) . . ?
O1B O1B C1B 0(10) 1 . ?
O2B N1B O3B 123.2(5) . . ?
O2B N1B C2B 118.5(4) . . ?
O3B N1B C2B 118.3(4) . . ?
O4B N2B O5B 123.8(4) . . ?
O4B N2B C4B 118.4(5) . . ?
O5B N2B C4B 117.8(5) . . ?
O7B N3B O6B 120.2(5) . . ?
O7B N3B C6B 119.9(5) . . ?
O6B N3B C6B 119.8(5) . . ?
O1B C1B O1B 0.0(4) 1 . ?
O1B C1B C2B 124.2(4) 1 . ?
O1B C1B C2B 124.2(4) . . ?
O1B C1B C6B 124.4(4) 1 . ?
O1B C1B C6B 124.4(4) . . ?
C2B C1B C6B 111.4(3) . . ?
C3B C2B C1B 124.3(4) . . ?
C3B C2B N1B 115.9(4) . . ?
C1B C2B N1B 119.7(3) . . ?
C2B C3B C4B 119.2(4) . . ?
C5B C4B C3B 121.3(4) . . ?
C5B C4B N2B 119.7(4) . . ?
C3B C4B N2B 118.9(4) . . ?
C6B C5B C4B 118.4(4) . . ?
C5B C6B C1B 125.4(4) . . ?
C5B C6B N3B 116.5(4) . . ?
C1B C6B N3B 118.2(4) . . ?
O1S C1S C1S 176(2) . 2_656 ?
O1S C1S C2S 112.8(14) . . ?
C1S C1S C2S 65.1(11) 2_656 . ?
O1S C1S C2S 117.1(13) . 2_656 ?
C1S C1S C2S 64.9(13) 2_656 2_656 ?
C2S C1S C2S 130.0(10) . 2_656 ?
C1S C2S C1S 50.0(10) . 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.483(5) . ?
N1 C7 1.495(5) . ?
N2 C10 1.470(5) . ?
N2 C9 1.486(5) . ?
N3 C13 1.473(5) . ?
N3 C12 1.497(5) . ?
N4 C14 1.466(5) . ?
N4 C15 1.470(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.398(5) . ?
C1 C7 1.504(5) . ?
C2 C3 1.388(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.392(5) . ?
C6 C15 1.506(5) . ?
C8 C9 1.509(5) . ?
C10 C11 1.457(6) . ?
C11 C12 1.498(6) . ?
C13 C14 1.502(5) . ?
O1A O1A 0.000(10) 1 ?
O1A C1A 1.250(4) . ?
N1A O3A 1.204(4) . ?
N1A O2A 1.204(4) 1 ?
N1A O2A 1.204(4) . ?
N1A C2A 1.454(5) . ?
O2A O2A 0.000(13) 1 ?
N2A O4A 1.208(6) . ?
N2A O5A 1.222(6) . ?
N2A C4A 1.447(6) . ?
N3A O7A 1.207(5) 1 ?
N3A O7A 1.207(5) . ?
N3A O6A 1.238(5) . ?
N3A C6A 1.454(5) . ?
O7A O7A 0.000(14) 1 ?
C1A O1A 1.250(4) 1 ?
C1A C6A 1.441(5) . ?
C1A C2A 1.445(5) . ?
C2A C3A 1.358(5) . ?
C3A C4A 1.382(6) . ?
C4A C5A 1.369(6) . ?
C5A C6A 1.380(5) . ?
O1B O1B 0.000(6) 1 ?
O1B C1B 1.244(4) . ?
N1B O2B 1.219(5) . ?
N1B O3B 1.223(5) . ?
N1B C2B 1.466(6) . ?
N2B O4B 1.219(6) . ?
N2B O5B 1.219(6) . ?
N2B C4B 1.441(5) . ?
N3B O7B 1.163(6) . ?
N3B O6B 1.179(6) . ?
N3B C6B 1.449(6) . ?
C1B O1B 1.244(4) 1 ?
C1B C2B 1.435(6) . ?
C1B C6B 1.441(6) . ?
C2B C3B 1.374(5) . ?
C3B C4B 1.379(6) . ?
C4B C5B 1.376(6) . ?
C5B C6B 1.368(5) . ?
C1S O1S 1.180(14) . ?
C1S C1S 1.18(2) 2_656 ?
C1S C2S 1.393(14) . ?
C1S C2S 1.395(15) 2_656 ?
C2S C1S 1.395(15) 2_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1NA O1A 0.79(3) 2.08(4) 2.813(4) 154(3) 1
N1 H1NA O2A 0.79(3) 2.37(3) 2.966(5) 133(3) 1
N2 H2NA O1B 0.95(6) 2.15(6) 2.975(4) 144(5) 1
N2 H2NA O4B 0.95(6) 2.55(6) 3.145(5) 121(5) 2_657
N3 H3NA O1A 0.84(5) 2.16(5) 2.856(4) 140(5) 1
N3 H3NA O7A 0.84(5) 2.36(6) 3.107(5) 149(5) 1
N4 H4NA O1B 0.85(4) 2.34(4) 2.933(4) 128(3) 1
