#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/30/2213014.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_2213014
loop_
_publ_author_name
'S. Athimoolam'
'S. Natarajan'
_publ_section_title
;
 Bis(nicotinamidium) bis[(2R,3R)-tartrate] 1.25-hydrate:
 cations incorporated into hydrogen-bonded arrays of anions and water
 molecules
;
_journal_coeditor_code           SJ2241
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1811
_journal_page_last               o1813
_journal_paper_doi               10.1107/S1600536807011294
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C6 H7 N2 O + , 2C4 H5 O6 - , 1.25H2 O'
_chemical_formula_moiety         '2C6 H7 N2 O + , 2C4 H5 O6 - , 1.25H2 O'
_chemical_formula_sum            'C20 H26.5 N4 O15.25'
_chemical_formula_weight         566.95
_chemical_name_common            'nicotinamidium tartarate hydrate'
_chemical_name_systematic
;
Bis(nicotinamidium) bis(tartrate) 1.25-hydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 102.489(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.654(3)
_cell_length_b                   15.473(9)
_cell_length_c                   10.514(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.93
_cell_measurement_theta_min      9.76
_cell_volume                     1215.7(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and
MERCURY (Version 1.4.1; Macrae et al.,  2006 )
;
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius MACH3 sealed tube'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3208
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      1.530(10)
_exptl_crystal_density_method
'flotation using a mixture of xylene and carbon tetrachloride'
_exptl_crystal_description       needle
_exptl_crystal_F_000             593
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0712P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                1741
_reflns_number_total             2732
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2241.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C20 H26.50 N4 O15.25'
_cod_database_code               2213014
_cod_database_fobs_code          2213014
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C C11 0.2045(6) 0.7836(3) 0.7039(4) 0.0298(11) Uani d . 1
C C12 0.3848(6) 0.8020(3) 0.6678(4) 0.0281(10) Uani d . 1
H H12 0.4594 0.8361 0.7376 0.034 Uiso calc R 1
C C13 0.4793(6) 0.7171(3) 0.6537(4) 0.0286(10) Uani d . 1
H H13 0.5048 0.6880 0.7386 0.034 Uiso calc R 1
C C14 0.6563(6) 0.7325(3) 0.6132(4) 0.0302(10) Uani d . 1
O O11 0.0631(4) 0.8117(2) 0.6274(3) 0.0403(9) Uani d . 1
O O12 0.2062(4) 0.7419(3) 0.8044(3) 0.0405(9) Uani d . 1
O O13 0.3617(5) 0.8491(2) 0.5488(4) 0.0387(9) Uani d D 1
O O14 0.3665(4) 0.6625(2) 0.5630(3) 0.0329(8) Uani d . 1
O O15 0.6943(5) 0.6961(4) 0.5232(4) 0.0714(15) Uani d . 1
O O16 0.7575(5) 0.7886(3) 0.6869(4) 0.0426(10) Uani d . 1
H H13A 0.420(10) 0.895(3) 0.561(8) 0.11(3) Uiso d D 1
H H14 0.332(6) 0.696(3) 0.488(5) 0.028(13) Uiso d . 1
H H16 0.870(10) 0.792(5) 0.672(6) 0.08(2) Uiso d . 1
C C21 0.2065(6) 0.7691(3) 0.2300(4) 0.0267(10) Uani d . 1
C C22 0.3875(5) 0.7948(3) 0.2008(4) 0.0283(10) Uani d . 1
H H22 0.4665 0.8147 0.2816 0.034 Uiso calc R 1
C C23 0.4694(6) 0.7150(3) 0.1526(4) 0.0317(11) Uani d . 1
H H23 0.4949 0.6732 0.2243 0.038 Uiso calc R 1
C C24 0.6458(6) 0.7379(3) 0.1165(4) 0.0317(11) Uani d . 1
O O21 0.0677(4) 0.8028(3) 0.1614(4) 0.0460(10) Uani d . 1
O O22 0.2088(4) 0.7164(2) 0.3187(3) 0.0362(9) Uani d . 1
O O23 0.3750(5) 0.8598(3) 0.1068(4) 0.0412(9) Uani d . 1
O O24 0.3500(5) 0.6756(2) 0.0473(3) 0.0404(9) Uani d . 1
O O25 0.6714(5) 0.7283(3) 0.0079(3) 0.0547(11) Uani d . 1
O O26 0.7612(5) 0.7721(3) 0.2137(3) 0.0454(11) Uani d . 1
H H23A 0.344(10) 0.910(5) 0.116(7) 0.08(3) Uiso d . 1
H H24 0.318(8) 0.711(5) -0.030(7) 0.07(2) Uiso d . 1
H H26 0.868(9) 0.782(5) 0.194(6) 0.07(2) Uiso d . 1
N N1A -0.0020(6) 0.9198(3) 0.4270(4) 0.0378(10) Uani d . 1
C C2A 0.0963(7) 0.9613(4) 0.3581(4) 0.0367(12) Uani d . 1
H H2A 0.2189 0.9514 0.3736 0.044 Uiso calc R 1
C C3A 0.0180(6) 1.0198(3) 0.2626(5) 0.0341(11) Uani d . 1
C C4A -0.1665(7) 1.0327(3) 0.2414(5) 0.0404(13) Uani d . 1
H H4A -0.2232 1.0712 0.1778 0.049 Uiso calc R 1
C C5A -0.2632(7) 0.9879(4) 0.3156(5) 0.0451(13) Uani d . 1
H H5A -0.3861 0.9962 0.3026 0.054 Uiso calc R 1
C C6A -0.1800(7) 0.9315(4) 0.4077(5) 0.0408(13) Uani d . 1
H H6A -0.2459 0.9010 0.4575 0.049 Uiso calc R 1
C C7A 0.1398(7) 1.0622(3) 0.1865(5) 0.0347(12) Uani d . 1
N N2A 0.0831(7) 1.1354(3) 0.1257(5) 0.0435(12) Uani d . 1
O O1A 0.2826(5) 1.0270(3) 0.1808(4) 0.0509(10) Uani d . 1
H H1A 0.039(7) 0.883(4) 0.500(5) 0.036(14) Uiso d . 1
H H2A1 0.159(8) 1.162(4) 0.076(5) 0.048(16) Uiso d . 1
H H2A2 -0.014(8) 1.170(4) 0.143(5) 0.045(15) Uiso d . 1
N N1B 0.0000(6) 0.9052(3) -0.0463(4) 0.0387(11) Uani d . 1
C C2B 0.0998(7) 0.9451(3) -0.1189(5) 0.0370(12) Uani d . 1
H H2B 0.2206 0.9315 -0.1079 0.044 Uiso calc R 1
C C3B 0.0245(6) 1.0059(3) -0.2092(4) 0.0317(11) Uani d . 1
C C4B -0.1564(7) 1.0234(3) -0.2239(5) 0.0402(13) Uani d . 1
H H4B -0.2115 1.0637 -0.2852 0.048 Uiso calc R 1
C C5B -0.2545(8) 0.9809(4) -0.1474(6) 0.0488(14) Uani d . 1
H H5B -0.3755 0.9930 -0.1563 0.059 Uiso calc R 1
C C6B -0.1743(7) 0.9217(4) -0.0599(5) 0.0444(14) Uani d . 1
H H6B -0.2404 0.8924 -0.0090 0.053 Uiso calc R 1
C C7B 0.1444(7) 1.0454(3) -0.2895(5) 0.0366(12) Uani d . 1
N N2B 0.0799(7) 1.1101(3) -0.3672(5) 0.0450(12) Uani d . 1
O O1B 0.2946(5) 1.0165(3) -0.2813(4) 0.0560(11) Uani d . 1
H H1B 0.042(7) 0.866(4) 0.012(5) 0.040(15) Uiso d . 1
H H2B1 0.148(11) 1.131(5) -0.415(8) 0.10(3) Uiso d . 1
H H2B2 -0.027(8) 1.139(3) -0.361(5) 0.041(15) Uiso d . 1
O O1W 0.4982(5) 0.5120(3) 0.4615(4) 0.0518(10) Uani d D 1
H H11W 0.498(10) 0.563(3) 0.507(5) 0.078 Uiso d D 1
H H12W 0.546(9) 0.532(4) 0.395(5) 0.078 Uiso d D 1
O O2W 0.510(4) 0.5224(16) 0.968(3) 0.100(7) Uani d PD 0.25
H H21W 0.58(4) 0.542(5) 0.91(3) 0.151 Uiso d PD 0.25
H H22W 0.4635 0.5686 0.9932 0.151 Uiso d PD 0.25
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_publ_flag
O12 C11 O11 124.5(4) ?
O12 C11 C12 117.7(4) ?
O11 C11 C12 117.8(4) ?
O13 C12 C13 109.1(3) ?
O13 C12 C11 111.4(4) ?
C13 C12 C11 109.6(4) ?
O13 C12 H12 108.9 ?
C13 C12 H12 108.9 ?
C11 C12 H12 108.9 ?
O14 C13 C12 110.3(4) ?
O14 C13 C14 110.7(3) ?
C12 C13 C14 111.2(4) ?
O14 C13 H13 108.2 ?
C12 C13 H13 108.2 ?
C14 C13 H13 108.2 ?
O15 C14 O16 124.9(4) ?
O15 C14 C13 122.2(5) ?
O16 C14 C13 112.9(4) ?
C12 O13 H13A 110(6) ?
C13 O14 H14 105(3) ?
C14 O16 H16 114(5) ?
O22 C21 O21 125.3(4) ?
O22 C21 C22 117.1(4) ?
O21 C21 C22 117.6(4) ?
O23 C22 C23 108.6(4) ?
O23 C22 C21 113.7(4) ?
C23 C22 C21 108.1(4) ?
O23 C22 H22 108.8 ?
C23 C22 H22 108.8 ?
C21 C22 H22 108.8 ?
O24 C23 C22 111.6(4) ?
O24 C23 C24 111.3(4) ?
C22 C23 C24 110.2(4) ?
O24 C23 H23 107.9 ?
C22 C23 H23 107.9 ?
C24 C23 H23 107.9 ?
O25 C24 O26 124.6(4) ?
O25 C24 C23 122.7(4) ?
O26 C24 C23 112.6(4) ?
C22 O23 H23A 125(5) ?
C23 O24 H24 114(4) ?
C24 O26 H26 113(4) ?
C2A N1A C6A 122.0(5) y
C2A N1A H1A 128(3) ?
C6A N1A H1A 110(3) ?
N1A C2A C3A 120.4(5) ?
N1A C2A H2A 119.8 ?
C3A C2A H2A 119.8 ?
C2A C3A C4A 118.2(5) ?
C2A C3A C7A 116.7(4) ?
C4A C3A C7A 125.0(5) ?
C5A C4A C3A 119.2(5) ?
C5A C4A H4A 120.4 ?
C3A C4A H4A 120.4 ?
C6A C5A C4A 120.2(5) ?
C6A C5A H5A 119.9 ?
C4A C5A H5A 119.9 ?
N1A C6A C5A 119.9(5) ?
N1A C6A H6A 120.1 ?
C5A C6A H6A 120.1 ?
O1A C7A N2A 123.6(5) ?
O1A C7A C3A 119.4(5) ?
N2A C7A C3A 117.0(5) ?
C7A N2A H2A1 117(3) ?
C7A N2A H2A2 125(3) ?
H2A1 N2A H2A2 116(5) ?
C6B N1B C2B 122.0(5) y
C6B N1B H1B 115(3) ?
C2B N1B H1B 123(4) ?
N1B C2B C3B 120.2(5) ?
N1B C2B H2B 119.9 ?
C3B C2B H2B 119.9 ?
C2B C3B C4B 118.1(4) ?
C2B C3B C7B 116.8(4) ?
C4B C3B C7B 125.0(5) ?
C5B C4B C3B 119.9(5) ?
C5B C4B H4B 120.1 ?
C3B C4B H4B 120.1 ?
C6B C5B C4B 119.8(5) ?
C6B C5B H5B 120.1 ?
C4B C5B H5B 120.1 ?
N1B C6B C5B 120.0(5) ?
N1B C6B H6B 120.0 ?
C5B C6B H6B 120.0 ?
O1B C7B N2B 123.0(5) ?
O1B C7B C3B 119.4(5) ?
N2B C7B C3B 117.6(5) ?
C7B N2B H2B1 117(6) ?
C7B N2B H2B2 122(3) ?
H2B1 N2B H2B2 119(7) ?
H11W O1W H12W 99(3) ?
H21W O2W H22W 104(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C11 O12 1.236(5) y
C11 O11 1.277(6) y
C11 C12 1.535(6) ?
C12 O13 1.426(6) ?
C12 C13 1.524(6) ?
C12 H12 0.9800 ?
C13 O14 1.419(5) ?
C13 C14 1.524(6) ?
C13 H13 0.9800 ?
C14 O15 1.190(6) y
C14 O16 1.303(6) y
O13 H13A 0.83(2) ?
O14 H14 0.94(5) ?
O16 H16 0.91(7) ?
C21 O22 1.235(5) y
C21 O21 1.262(5) y
C21 C22 1.535(6) ?
C22 O23 1.398(6) ?
C22 C23 1.521(7) ?
C22 H22 0.9800 ?
C23 O24 1.412(6) ?
C23 C24 1.522(6) ?
C23 H23 0.9800 ?
C24 O25 1.208(5) y
C24 O26 1.309(6) y
O23 H23A 0.82(8) ?
O24 H24 0.97(7) ?
O26 H26 0.90(7) ?
N1A C2A 1.319(7) y
N1A C6A 1.346(7) y
N1A H1A 0.95(5) ?
C2A C3A 1.387(7) ?
C2A H2A 0.9300 ?
C3A C4A 1.395(7) ?
C3A C7A 1.505(7) ?
C4A C5A 1.374(7) ?
C4A H4A 0.9300 ?
C5A C6A 1.355(8) ?
C5A H5A 0.9300 ?
C6A H6A 0.9300 ?
C7A O1A 1.234(6) y
C7A N2A 1.326(7) y
N2A H2A1 0.95(6) ?
N2A H2A2 0.96(6) ?
N1B C6B 1.335(7) y
N1B C2B 1.342(6) y
N1B H1B 0.87(6) ?
C2B C3B 1.371(7) ?
C2B H2B 0.9300 ?
C3B C4B 1.387(7) ?
C3B C7B 1.505(7) ?
C4B C5B 1.380(7) ?
C4B H4B 0.9300 ?
C5B C6B 1.348(8) ?
C5B H5B 0.9300 ?
C6B H6B 0.9300 ?
C7B O1B 1.220(6) y
C7B N2B 1.318(7) y
N2B H2B1 0.86(9) ?
N2B H2B2 0.95(6) ?
O1W H11W 0.92(3) ?
O1W H12W 0.91(3) ?
O2W H21W 0.91(3) ?
O2W H22W 0.87(2) ?
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
O13 H13A O1W 2_656 0.83(2) 1.95(4) 2.751(6) 162(9)
O14 H14 O22 . 0.94(5) 1.85(5) 2.722(5) 154(4)
O16 H16 O11 1_655 0.91(7) 1.67(7) 2.573(4) 171(7)
O23 H23A O1A . 0.82(8) 2.03(8) 2.836(6) 167(8)
O23 H23A O2W 2_656 0.82(8) 2.34(8) 2.83(2) 119(6)
O24 H24 O12 1_554 0.97(7) 1.83(7) 2.751(5) 158(6)
O26 H26 O21 1_655 0.90(7) 1.67(7) 2.567(5) 179(7)
N1A H1A O11 . 0.95(5) 1.71(6) 2.651(6) 168(5)
N2A H2A1 O25 2_655 0.95(6) 2.00(6) 2.952(6) 173(5)
N2A H2A2 O12 2_556 0.96(6) 2.02(6) 2.977(6) 175(5)
N1B H1B O21 . 0.87(6) 1.83(6) 2.656(6) 158(5)
N2B H2B1 O15 2_655 0.86(9) 2.09(9) 2.946(6) 174(8)
N2B H2B2 O22 2 0.95(6) 1.96(6) 2.887(6) 166(5)
O1W H11W O14 . 0.92(3) 2.00(5) 2.835(5) 150(7)
O1W H11W O15 . 0.92(3) 2.54(5) 3.220(7) 132(5)
O1W H12W O1B 2_645 0.91(3) 1.90(4) 2.722(5) 150(6)
O2W H21W O1A 2_646 0.91(3) 1.62(2) 2.46(2) 152(7)
O2W H22W O24 1_556 0.87(2) 2.008(4) 2.87(2) 178(2)
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
O12 C11 C12 O13 178.9(4)
O11 C11 C12 O13 -0.4(6)
O12 C11 C12 C13 58.1(6)
O11 C11 C12 C13 -121.2(5)
O13 C12 C13 O14 -67.3(4)
C11 C12 C13 O14 54.8(5)
O13 C12 C13 C14 55.9(5)
C11 C12 C13 C14 178.0(4)
O14 C13 C14 O15 -6.0(7)
C12 C13 C14 O15 -128.9(6)
O14 C13 C14 O16 174.0(4)
C12 C13 C14 O16 51.0(5)
O22 C21 C22 O23 -175.0(4)
O21 C21 C22 O23 5.4(6)
O22 C21 C22 C23 64.4(5)
O21 C21 C22 C23 -115.2(4)
O23 C22 C23 O24 -70.4(5)
C21 C22 C23 O24 53.3(5)
O23 C22 C23 C24 53.8(5)
C21 C22 C23 C24 177.5(4)
O24 C23 C24 O25 4.7(7)
C22 C23 C24 O25 -119.6(5)
O24 C23 C24 O26 -178.0(4)
C22 C23 C24 O26 57.6(5)
C6A N1A C2A C3A 0.5(8)
N1A C2A C3A C4A -0.4(8)
N1A C2A C3A C7A -178.4(4)
C2A C3A C4A C5A 0.3(8)
C7A C3A C4A C5A 178.1(5)
C3A C4A C5A C6A -0.3(8)
C2A N1A C6A C5A -0.4(8)
C4A C5A C6A N1A 0.4(8)
C2A C3A C7A O1A 22.1(7)
C4A C3A C7A O1A -155.7(5)
C2A C3A C7A N2A -159.7(5)
C4A C3A C7A N2A 22.5(7)
C6B N1B C2B C3B 0.9(8)
N1B C2B C3B C4B -0.9(7)
N1B C2B C3B C7B -178.1(5)
C2B C3B C4B C5B 0.8(8)
C7B C3B C4B C5B 177.7(5)
C3B C4B C5B C6B -0.8(9)
C2B N1B C6B C5B -0.9(8)
C4B C5B C6B N1B 0.8(9)
C2B C3B C7B O1B 7.4(7)
C4B C3B C7B O1B -169.5(5)
C2B C3B C7B N2B -173.1(5)
C4B C3B C7B N2B 9.9(8)
