#------------------------------------------------------------------------------
#$Date: 2017-01-11 13:54:23 +0200 (Wed, 11 Jan 2017) $
#$Revision: 190394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/35/2003516.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_2003516
loop_
_publ_author_name
'Kashiwagi, T.'
'Sano, C.'
'Kawakita, T.'
'Nagashima, N.'
_publ_section_title
;
 Monosodium <small>L</small>-Glutamate Pentahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1053
_journal_page_last               1056
_journal_paper_doi               10.1107/S0108270194014472
_journal_volume                  51
_journal_year                    1995
_chemical_formula_structural     '(C5 H8 N O4) Na (H2 O)5'
_chemical_formula_sum            'C5 H18 N Na O9'
_chemical_formula_weight         259.19
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                99.29(3)
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                99.05(2)
_cell_formula_units_Z            2
_cell_length_a                   6.116(2)
_cell_length_b                   16.656(4)
_cell_length_c                   6.007(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    243
_cell_measurement_theta_max      35.2
_cell_measurement_theta_min      25.4
_cell_volume                     581.7(4)
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  TEXSAN
_computing_structure_solution
;
MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)
;
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       'profile data from ω-2θ scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1910
_diffrn_reflns_theta_max         60.05
_diffrn_standards_decay_%        2.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.1
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.52
_refine_ls_abs_structure_details
;    The absolute configuration was assigned to agree with the known
        chirality at \acarbon [C(A2) or C(B2)] of the L-Glu molecules.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.06
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     286
_refine_ls_number_reflns         1343
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
calc w = 1/(2|F~min~| + |F| + 2|F|^2^/|F~max~|),
|F~min~| and |F~max~| are the minimum and maximum observed
structure-factor amplitudes.
;
_refine_ls_wR_factor_obs         0.076
_reflns_number_observed          1343
_reflns_number_total             1722
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            as1110.cif
_cod_data_source_block           as1110
_cod_depositor_comments
;
 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_database_code               2003516
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Na(1) 0.7996 0.0382 0.0644 0.032(1) Uani ? ?
Na(2) 0.3923(7) 0.1432(3) 0.2404(7) 0.032(1) Uani ? ?
O(A1) 0.496(1) -0.2547(4) -0.102(1) 0.032(3) Uani ? ?
O(A2) 0.752(1) -0.3224(4) 0.058(1) 0.030(3) Uani ? ?
O(A3) 1.434(1) -0.1424(4) -0.499(1) 0.028(3) Uani ? ?
O(A4) 1.191(1) -0.0668(4) -0.390(1) 0.033(3) Uani ? ?
N(A1) 0.587(1) -0.2971(5) -0.521(1) 0.024(3) Uani ? ?
C(A1) 0.657(1) -0.2899(5) -0.099(1) 0.019(3) Uani ? ?
C(A2) 0.768(1) -0.2929(5) -0.314(1) 0.022(4) Uani ? ?
C(A3) 0.950(2) -0.2141(5) -0.273(2) 0.024(4) Uani ? ?
C(A4) 1.073(2) -0.2132(7) -0.472(2) 0.035(4) Uani ? ?
C(A5) 1.246(1) -0.1346(6) -0.448(2) 0.023(4) Uani ? ?
H(A11) 0.4872 -0.2608 -0.4835 0.032 Uiso d ?
H(A12) 0.6535 -0.2796 -0.6417 0.032 Uiso calc N(A1)
H(A13) 0.5018 -0.3519 -0.5761 0.032 Uiso calc N(A1)
H(A2) 0.7886 -0.3531 -0.3829 0.027 Uiso d ?
H(A31) 1.0525 -0.2038 -0.1107 0.029 Uiso d ?
H(A32) 0.8465 -0.1742 -0.2908 0.029 Uiso d ?
H(A41) 0.9619 -0.2191 -0.6097 0.044 Uiso d ?
H(A42) 1.1498 -0.2579 -0.4794 0.044 Uiso calc C(A4)
O(B1) -0.248(1) 0.3289(5) 0.802(1) 0.043(4) Uani ? ?
O(B2) 0.005(1) 0.2546(4) 0.707(1) 0.033(3) Uani ? ?
O(B3) 0.891(1) 0.4888(5) 1.244(1) 0.044(4) Uani ? ?
O(B4) 0.635(1) 0.4650(6) 1.450(1) 0.049(4) Uani ? ?
N(B1) 0.010(1) 0.4729(5) 0.820(1) 0.025(3) Uani ? ?
C(B1) -0.054(1) 0.3220(6) 0.764(2) 0.028(4) Uani ? ?
C(B2) 0.123(1) 0.4007(5) 0.803(2) 0.020(4) Uani ? ?
C(B3) 0.301(1) 0.4059(5) 1.017(2) 0.025(4) Uani ? ?
C(B4) 0.506(1) 0.4784(6) 1.059(2) 0.029(4) Uani ? ?
C(B5) 0.690(1) 0.4782(5) 1.260(2) 0.024(4) Uani ? ?
H(B11) -0.0905 0.4711 0.6785 0.032 Uiso d ?
H(B12) 0.1236 0.5225 0.8560 0.032 Uiso d ?
H(B13) -0.0706 0.4730 0.9407 0.032 Uiso calc N(B1)
H(B2) 0.1906 0.3983 0.6735 0.025 Uiso calc C(B2)
H(B31) 0.3817 0.3633 0.9976 0.029 Uiso d ?
H(B32) 0.2644 0.4154 1.1716 0.029 Uiso d ?
H(B41) 0.3916 0.5233 1.0703 0.038 Uiso d ?
H(B42) 0.5663 0.4742 0.9235 0.038 Uiso calc C(B4)
O(WA) 0.802(1) -0.0157(4) -0.320(1) 0.029(3) Uani ? ?
O(WB) 0.455(1) 0.0816(4) -0.121(1) 0.035(3) Uani ? ?
O(WC) 1.033(1) 0.1775(4) 0.096(1) 0.039(3) Uani ? ?
O(WD) 1.169(1) 0.0051(5) 0.208(1) 0.037(3) Uani ? ?
O(WE) 0.742(1) 0.1058(4) 0.423(1) 0.030(3) Uani ? ?
O(WF) 0.540(1) -0.0854(5) 0.098(1) 0.038(3) Uani ? ?
O(WG) 0.662(1) 0.2706(5) 0.220(1) 0.046(4) Uani ? ?
O(WH) 0.388(1) 0.2052(4) 0.617(1) 0.032(3) Uani ? ?
O(WI) 1.307(1) 0.5575(4) 1.544(1) 0.033(3) Uani ? ?
O(WJ) 0.192(1) -0.3588(5) 0.068(1) 0.037(3) Uani ? ?
H(WA1) 0.9429 -0.0412 -0.2971 0.037 Uiso d ?
H(WA2) 0.7083 -0.0631 -0.4030 0.037 Uiso d ?
H(WB1) 0.3379 0.0194 -0.2352 0.046 Uiso d ?
H(WB2) 0.4146 0.1145 -0.1681 0.046 Uiso d ?
H(WC1) 0.9441 0.2175 0.1272 0.048 Uiso d ?
H(WC2) 0.9922 0.2000 -0.0002 0.048 Uiso d ?
H(WD1) 1.1772 -0.0408 0.0993 0.044 Uiso d ?
H(WD2) 1.1661 -0.0188 0.3241 0.044 Uiso d ?
H(WE1) 0.8377 0.1589 0.5381 0.038 Uiso d ?
H(WE2) 0.7740 0.0708 0.5065 0.038 Uiso d ?
H(WF1) 0.4574 -0.1329 -0.0220 0.049 Uiso d ?
H(WF2) 0.5662 -0.0941 0.2155 0.049 Uiso d ?
H(WG1) 0.6442 0.2797 0.1154 0.057 Uiso d ?
H(WG2) 0.7309 0.3052 0.3264 0.057 Uiso d ?
H(WH1) 0.2641 0.2380 0.6192 0.042 Uiso d ?
H(WH2) 0.5020 0.2531 0.7103 0.042 Uiso d ?
H(WI1) 1.4305 0.5353 1.6113 0.043 Uiso d ?
H(WI2) 1.1807 0.5432 1.4460 0.043 Uiso d ?
H(WJ1) 0.0606 -0.3418 0.0482 0.046 Uiso d ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.017 0.009 'IntTabIV Table 2.2A'
N 0.029 0.018 'IntTabIV Table 2.2A'
O 0.047 0.032 'IntTabIV Table 2.2A'
Na 0.129 0.124 'IntTabIV Table 2.2A'
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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(A1) C(A1) O(A2) . . . 128.3(7) yes
O(A1) C(A1) C(A2) . . . 116.9(6) yes
O(A2) C(A1) C(A2) . . . 114.7(6) yes
N(A1) C(A2) C(A1) . . . 108.0(6) yes
N(A1) C(A2) C(A3) . . . 110.9(6) yes
C(A1) C(A2) C(A3) . . . 108.5(6) yes
C(A2) C(A3) C(A4) . . . 112.0(7) yes
C(A3) C(A4) C(A5) . . . 114.5(8) yes
O(A3) C(A5) O(A4) . . . 124.2(8) yes
O(A3) C(A5) C(A4) . . . 117.5(8) yes
O(A4) C(A5) C(A4) . . . 118.2(7) yes
O(WA) Na(1) O(WB) . . . 82.2(2) no
O(WA) Na(1) O(WC) . . . 97.7(3) no
O(WA) Na(1) O(WD) . . . 92.3(2) no
O(WA) Na(1) O(WE) . . . 169.1(3) no
O(WA) Na(1) O(WF) . . . 92.9(2) no
O(WB) Na(1) O(WC) . . . 91.6(2) no
O(WB) Na(1) O(WD) . . . 171.4(3) no
O(WB) Na(1) O(WE) . . . 87.0(2) no
O(WB) Na(1) O(WF) . . . 85.4(3) no
O(WC) Na(1) O(WD) . . . 82.5(2) no
O(WC) Na(1) O(WE) . . . 80.5(2) no
O(WC) Na(1) O(WF) . . . 168.5(3) no
O(WD) Na(1) O(WE) . . . 98.1(2) no
O(WD) Na(1) O(WF) . . . 101.6(3) no
O(WE) Na(1) O(WF) . . . 88.2(2) no
Na(1) O(WB) Na(2) . . . 92.2(2) no
Na(1) O(WE) Na(2) . . . 92.9(2) no
O(B1) C(B1) O(B2) . . . 124.3(8) yes
O(B1) C(B1) C(B2) . . . 117.9(8) yes
O(B2) C(B1) C(B2) . . . 117.7(7) yes
N(B1) C(B2) C(B1) . . . 109.2(6) yes
N(B1) C(B2) C(B3) . . . 111.5(7) yes
C(B1) C(B2) C(B3) . . . 109.6(7) yes
C(B2) C(B3) C(B4) . . . 114.4(7) yes
C(B3) C(B4) C(B5) . . . 113.6(7) yes
O(B3) C(B5) O(B4) . . . 120.7(8) yes
O(B3) C(B5) C(B4) . . . 120.6(7) yes
O(B4) C(B5) C(B4) . . . 118.6(7) yes
O(WB) Na(2) O(WC) . . 1_455 97.1(3) no
O(WB) Na(2) O(WD) . . 1_455 82.1(2) no
O(WB) Na(2) O(WE) . . . 87.8(2) no
O(WB) Na(2) O(WG) . . . 87.4(3) no
O(WB) Na(2) O(WH) . . . 171.6(3) no
O(WC) Na(2) O(WD) 1_455 . 1_455 84.4(2) no
O(WC) Na(2) O(WE) 1_455 . . 174.1(2) no
O(WC) Na(2) O(WG) 1_455 . . 101.4(2) no
O(WC) Na(2) O(WH) 1_455 . . 90.9(2) no
O(WD) Na(2) O(WE) 1_455 . . 93.0(2) no
O(WD) Na(2) O(WG) 1_455 . . 168.6(3) no
O(WD) Na(2) O(WH) 1_455 . . 101.2(2) no
O(WE) Na(2) O(WG) . . . 82.1(2) no
O(WE) Na(2) O(WH) . . . 84.4(2) no
O(WG) Na(2) O(WH) . . . 88.6(2) no
Na(1) O(WC) Na(2) . . 1_655 96.6(2) no
Na(1) O(WD) Na(2) . . 1_655 96.5(2) no
H(WJ1) O(WJ) H(WJ2) . . . 160.78 no
Na(2) O(WG) H(WG1) . . . 112.25 no
Na(2) O(WG) H(WG2) . . . 125.68 no
H(WG1) O(WG) H(WG2) . . . 118.98 no
Na(2) O(WH) H(WH1) . . . 111.72 no
Na(2) O(WH) H(WH2) . . . 123.85 no
H(WH1) O(WH) H(WH2) . . . 91.34 no
H(WI1) O(WI) H(WI2) . . . 141.10 no
Na(1) O(WA) H(WA1) . . . 100.61 no
Na(1) O(WA) H(WA2) . . . 122.92 no
H(WA1) O(WA) H(WA2) . . . 95.03 no
Na(1) O(WB) H(WB1) . . . 104.40 no
Na(1) O(WB) H(WB2) . . . 143.26 no
Na(2) O(WB) H(WB1) . . . 122.28 no
Na(2) O(WB) H(WB2) . . . 88.17 no
H(WB1) O(WB) H(WB2) . . . 106.31 no
Na(1) O(WC) H(WC1) . . . 108.00 no
Na(1) O(WC) H(WC2) . . . 114.29 no
Na(2) O(WC) H(WC1) 1_655 . . 141.06 no
Na(2) O(WC) H(WC2) 1_655 . . 133.07 no
H(WC1) O(WC) H(WC2) . . . 62.12 no
Na(1) O(WD) H(WD1) . . . 104.40 no
Na(1) O(WD) H(WD2) . . . 110.73 no
Na(2) O(WD) H(WD1) . 1_455 . 122.80 no
Na(2) O(WD) H(WD2) . 1_455 . 122.83 no
H(WD1) O(WD) H(WD2) . . . 98.32 no
Na(1) O(WE) H(WE1) . . . 130.29 no
Na(1) O(WE) H(WE2) . . . 100.21 no
Na(2) O(WE) H(WE1) . . . 106.61 no
Na(2) O(WE) H(WE2) . . . 134.55 no
H(WE1) O(WE) H(WE2) . . . 97.46 no
Na(1) O(WF) H(WF1) . . . 129.24 no
Na(1) O(WF) H(WF2) . . . 111.12 no
H(WF1) O(WF) H(WF2) . . . 114.93 no
C(A2) N(A1) H(A11) . . . 109.79 no
C(A2) N(A1) H(A12) . . . 109.65 no
C(A2) N(A1) H(A13) . . . 111.15 no
H(A11) N(A1) H(A12) . . . 108.32 no
H(A11) N(A1) H(A13) . . . 109.13 no
H(A12) N(A1) H(A13) . . . 108.75 no
C(B2) N(B1) H(B11) . . . 110.12 no
C(B2) N(B1) H(B12) . . . 108.75 no
C(B2) N(B1) H(B13) . . . 109.71 no
H(B11) N(B1) H(B12) . . . 109.50 no
H(B11) N(B1) H(B13) . . . 109.89 no
H(B12) N(B1) H(B13) . . . 108.85 no
N(A1) C(A2) H(A2) . . . 89.79 no
C(A1) C(A2) H(A2) . . . 113.03 no
C(A3) C(A2) H(A2) . . . 124.29 no
N(B1) C(B2) H(B2) . . . 108.98 no
C(B1) C(B2) H(B2) . . . 108.07 no
C(B3) C(B2) H(B2) . . . 109.45 no
C(A2) C(A3) H(A31) . . . 110.50 no
C(A2) C(A3) H(A32) . . . 97.45 no
C(A4) C(A3) H(A31) . . . 115.97 no
C(A4) C(A3) H(A32) . . . 106.04 no
H(A31) C(A3) H(A32) . . . 113.32 no
C(B2) C(B3) H(B31) . . . 110.79 no
C(B2) C(B3) H(B32) . . . 120.82 no
C(B4) C(B3) H(B31) . . . 96.58 no
C(B4) C(B3) H(B32) . . . 98.93 no
H(B31) C(B3) H(B32) . . . 112.16 no
C(A3) C(A4) H(A41) . . . 107.77 no
C(A3) C(A4) H(A42) . . . 108.35 no
C(A5) C(A4) H(A41) . . . 108.15 no
C(A5) C(A4) H(A42) . . . 107.58 no
H(A41) C(A4) H(A42) . . . 110.53 no
C(B3) C(B4) H(B41) . . . 90.18 no
C(B3) C(B4) H(B42) . . . 107.91 no
C(B5) C(B4) H(B41) . . . 120.83 no
C(B5) C(B4) H(B42) . . . 108.46 no
H(B41) C(B4) H(B42) . . . 114.19 no
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
O(A1) C(A1) . 1.220(10) yes
O(A2) C(A1) . 1.259(9) yes
O(A3) C(A5) . 1.260(10) yes
O(A4) C(A5) . 1.240(10) yes
N(A1) C(A2) . 1.480(10) yes
C(A1) C(A2) . 1.570(10) yes
C(A2) C(A3) . 1.540(10) yes
C(A3) C(A4) . 1.520(10) yes
C(A4) C(A5) . 1.520(10) yes
Na(1) O(WA) . 2.343(7) no
Na(1) O(WB) . 2.463(8) no
Na(1) O(WC) . 2.485(7) no
Na(1) O(WD) . 2.441(7) no
Na(1) O(WE) . 2.377(7) no
Na(1) O(WF) . 2.454(7) no
O(B1) C(B1) . 1.270(10) yes
O(B2) C(B1) . 1.250(10) yes
O(B3) C(B5) . 1.240(10) yes
O(B4) C(B5) . 1.290(10) yes
N(B1) C(B2) . 1.480(10) yes
C(B1) C(B2) . 1.520(10) yes
C(B2) C(B3) . 1.500(10) yes
C(B3) C(B4) . 1.550(10) yes
C(B4) C(B5) . 1.490(10) yes
Na(2) O(WB) . 2.375(7) no
Na(2) O(WC) 1_455 2.394(8) no
Na(2) O(WD) 1_455 2.442(7) no
Na(2) O(WE) . 2.434(7) no
Na(2) O(WG) . 2.509(8) no
Na(2) O(WH) . 2.337(7) no
O(WJ) H(WJ1) . 0.885 no
O(WJ) H(WJ2) . 1.115 no
O(WG) H(WG1) . 0.663 no
O(WG) H(WG2) . 0.788 no
O(WH) H(WH1) . 1.001 no
O(WH) H(WH2) . 0.985 no
O(WI) H(WI1) . 0.943 no
O(WI) H(WI2) . 0.852 no
O(WA) H(WA1) . 1.014 no
O(WA) H(WA2) . 0.907 no
O(WB) H(WB1) . 1.184 no
O(WB) H(WB2) . 0.710 no
O(WC) H(WC1) . 0.944 no
O(WC) H(WC2) . 0.761 no
O(WD) H(WD1) . 0.936 no
O(WD) H(WD2) . 0.858 no
O(WE) H(WE1) . 1.043 no
O(WE) H(WE2) . 0.851 no
O(WF) H(WF1) . 0.977 no
O(WF) H(WF2) . 0.737 no
N(A1) H(A11) . 0.955 no
N(A1) H(A12) . 0.959 no
N(A1) H(A13) . 0.949 no
N(B1) H(B11) . 0.944 no
N(B1) H(B12) . 0.956 no
N(B1) H(B13) . 0.951 no
C(A2) H(A2) . 1.058 no
C(B2) H(B2) . 0.945 no
C(A3) H(A31) . 1.027 no
C(A3) H(A32) . 0.994 no
C(B3) H(B31) . 0.932 no
C(B3) H(B32) . 0.991 no
C(A4) H(A41) . 0.946 no
C(A4) H(A42) . 0.942 no
C(B4) H(B41) . 1.102 no
C(B4) H(B42) . 0.955 no
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
_geom_torsion_publ_flag
O(A1) C(A1) C(A2) N(A1) -32.6(9) yes
O(A1) C(A1) C(A2) C(A3) 87.7(9) yes
O(A2) C(A1) C(A2) N(A1) 149.6(7) yes
O(A2) C(A1) C(A2) C(A3) -90.1(8) yes
O(A3) C(A5) C(A4) C(A3) 137.3(8) yes
O(A4) C(A5) C(A4) C(A3) -46.0(10) yes
N(A1) C(A2) C(A3) C(A4) -63.3(9) yes
C(A1) C(A2) C(A3) C(A4) 178.3(7) yes
C(A2) C(A3) C(A4) C(A5) 176.6(7) yes
O(B1) C(B1) C(B2) N(B1) -15.0(10) yes
O(B1) C(B1) C(B2) C(B3) 107.5(9) yes
O(B2) C(B1) C(B2) N(B1) 168.2(7) yes
O(B2) C(B1) C(B2) C(B3) -69.4(9) yes
O(B3) C(B5) C(B4) C(B3) 133.7(8) yes
O(B4) C(B5) C(B4) C(B3) -45.0(10) yes
N(B1) C(B2) C(B3) C(B4) -65.7(8) yes
C(B1) C(B2) C(B3) C(B4) 173.3(6) yes
C(B2) C(B3) C(B4) C(B5) -174.8(7) yes
