##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_global
_audit_creation_method     'SHELXTL (Bruker, 1997)'
_journal_date_recd_electronic     2006-01-27
_journal_date_accepted     2006-02-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     o948
_journal_page_last     o950
_journal_paper_category     EO
_journal_coeditor_code     BT6811
_publ_contact_author_name     'Dr Graham Smith'
_publ_contact_author_address
;
School of Physical and Chemical Sciences
Queensland University of Technology
GPO Box 2434
Brisbane 4001
Australia
;
_publ_contact_author_email     g.smith@qut.edu.au
_publ_contact_author_fax     '61 7 3864 1804'
_publ_contact_author_phone     '61 7 3864 2293'
_publ_section_title
;
The second orthorhombic polymorph of zwitterionic metanilic acid at 130 K
;
loop_
    _publ_author_name
    _publ_author_address
    'Graham Smith'
;
School of Physical and Chemical Sciences
Queensland University of Technology
GPO Box 2434
Brisbane 4001
Australia
;
    'Urs D. Wermuth'
;
School of Science
Griffith University
Nathan 4111
Australia
;
    'David J. Young'
;
School of Science
Griffith University
Nathan 4111
Australia
;
    'Jonathan M. White'
;
School of Chemistry
University of Melbourne
Parkville 3052
Australia
;
data_I
_audit_creation_method     'SHELXL97 (Sheldrick, 1997)'
_chemical_name_systematic
;
3-ammoniobenzenesulfonate
;
_chemical_name_common     'metanilic acid: polymorph 2'
_chemical_formula_moiety     'C6 H7 N O3 S'
_chemical_formula_sum     'C6 H7 N O3 S'
_chemical_formula_iupac     'C6 H7 N O3 S'
_chemical_formula_weight     173.20
_chemical_melting_point     ?
_symmetry_cell_setting     orthorhombic
_symmetry_space_group_name_H-M     'P c a 21'
_symmetry_space_group_name_Hall     'P 2c -2ac'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, z+1/2'
    '-x+1/2, y, z+1/2'
    'x+1/2, -y, z'
_cell_length_a     15.9489(15)
_cell_length_b     7.4448(7)
_cell_length_c     11.1716(11)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1326.5(2)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     2303
_cell_measurement_theta_min     3.02
_cell_measurement_theta_max     27.32
_cell_measurement_temperature     130(2)
_exptl_crystal_description     'plate'
_exptl_crystal_colour     'pale brown'
_exptl_crystal_size_max     0.45
_exptl_crystal_size_mid     0.35
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     1.734
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     720
_exptl_absorpt_coefficient_mu     0.436
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details     '(SADABS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     0.83
_exptl_absorpt_correction_T_max     0.96
_exptl_special_details
;
;
_diffrn_ambient_temperature     130(2)
_diffrn_radiation_type     'Mo K\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'sealed tube'
_diffrn_radiation_monochromator     'graphite '
_diffrn_measurement_device_type     'Bruker CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     7877
_diffrn_reflns_av_R_equivalents     0.0426
_diffrn_reflns_av_sigmaI/netI     0.0644
_diffrn_reflns_theta_min     2.55
_diffrn_reflns_theta_max     27.49
_diffrn_reflns_theta_full     27.49
_diffrn_measured_fraction_theta_max     0.994
_diffrn_measured_fraction_theta_full     0.994
_diffrn_reflns_limit_h_min     -20
_diffrn_reflns_limit_h_max     17
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -14
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0.0
_refine_special_details
;
 Refinement of F² against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2995
_reflns_number_gt     2682
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0426
_refine_ls_R_factor_gt     0.0406
_refine_ls_wR_factor_gt     0.0646
_refine_ls_wR_factor_ref     0.0657
_refine_ls_goodness_of_fit_ref     0.935
_refine_ls_restrained_S_all     0.935
_refine_ls_number_reflns     2995
_refine_ls_number_parameters     223
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0222P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.462
_refine_diff_density_min     -0.370
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1985), with 200 Friedel pairs'
_refine_ls_abs_structure_Flack     -0.03(6)
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'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 2000)'
_computing_cell_refinement     'SMART'
_computing_data_reduction     'SAINT (Bruker, 1999)'
_computing_structure_solution     'SHELXTL (Bruker, 1997)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'PLATON'
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_refinement_flags
    _atom_site_occupancy
    _atom_site_type_symbol
    S1A 0.06856(4) 0.49342(9) 0.30533(6) 0.0131(2) Uani . . 1.000 S
    O11A 0.11737(11) 0.3660(2) 0.23523(16) 0.0170(6) Uani . . 1.000 O
    O12A -0.00921(12) 0.4209(2) 0.35139(15) 0.0183(6) Uani . . 1.000 O
    O13A 0.05735(11) 0.6632(2) 0.23876(16) 0.0179(6) Uani . . 1.000 O
    N3A 0.35620(15) 0.5807(3) 0.5134(2) 0.0143(8) Uani . . 1.000 N
    C1A 0.13063(16) 0.5550(3) 0.4314(2) 0.0124(8) Uani . . 1.000 C
    C2A 0.21772(16) 0.5355(3) 0.4252(2) 0.0127(8) Uani . . 1.000 C
    C3A 0.26470(16) 0.5953(3) 0.5209(2) 0.0121(8) Uani . . 1.000 C
    C4A 0.22825(18) 0.6709(3) 0.6208(2) 0.0155(8) Uani . . 1.000 C
    C5A 0.14111(17) 0.6864(3) 0.6267(2) 0.0176(9) Uani . . 1.000 C
    C6A 0.09297(17) 0.6293(4) 0.5320(2) 0.0158(8) Uani . . 1.000 C
    S1B 0.35408(4) 0.05545(8) 0.47984(6) 0.0134(2) Uani . . 1.000 S
    O11B 0.36762(11) -0.0806(2) 0.38737(16) 0.0153(6) Uani . . 1.000 O
    O12B 0.38387(12) -0.0040(3) 0.59634(17) 0.0207(6) Uani . . 1.000 O
    O13B 0.38739(11) 0.2289(2) 0.44295(17) 0.0201(6) Uani . . 1.000 O
    N3B 0.04742(15) 0.0212(3) 0.3245(2) 0.0136(8) Uani . . 1.000 N
    C1B 0.24425(17) 0.0824(3) 0.4967(2) 0.0132(8) Uani . . 1.000 C
    C2B 0.18994(16) 0.0342(3) 0.4056(2) 0.0128(8) Uani . . 1.000 C
    C3B 0.10451(17) 0.0633(3) 0.4233(2) 0.0133(8) Uani . . 1.000 C
    C4B 0.07390(17) 0.1356(3) 0.5281(2) 0.0146(8) Uani . . 1.000 C
    C5B 0.12942(16) 0.1820(3) 0.6195(3) 0.0156(8) Uani . . 1.000 C
    C6B 0.21474(16) 0.1568(3) 0.6034(2) 0.0147(8) Uani . . 1.000 C
    H2A 0.24370 0.48280 0.35720 0.0150 Uiso calc R 1.000 H
    H4A 0.26210 0.71210 0.68510 0.0190 Uiso calc R 1.000 H
    H5A 0.11520 0.73620 0.69570 0.0210 Uiso calc R 1.000 H
    H6A 0.03370 0.64070 0.53540 0.0190 Uiso calc R 1.000 H
    H31A 0.387(2) 0.610(4) 0.587(3) 0.031(10) Uiso . . 1.000 H
    H32A 0.3718(18) 0.471(4) 0.494(3) 0.036(9) Uiso . . 1.000 H
    H33A 0.3757(17) 0.647(4) 0.461(3) 0.026(9) Uiso . . 1.000 H
    H2B 0.21020 -0.01710 0.33340 0.0150 Uiso calc R 1.000 H
    H4B 0.01540 0.15380 0.53800 0.0180 Uiso calc R 1.000 H
    H5B 0.10880 0.23060 0.69240 0.0190 Uiso calc R 1.000 H
    H6B 0.25300 0.19010 0.66470 0.0180 Uiso calc R 1.000 H
    H31B -0.002(2) 0.053(4) 0.344(3) 0.033(10) Uiso . . 1.000 H
    H32B 0.0598(17) 0.070(4) 0.255(3) 0.026(8) Uiso . . 1.000 H
    H33B 0.0521(17) -0.100(4) 0.297(3) 0.028(8) Uiso . . 1.000 H
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    S1A 0.0126(3) 0.0134(3) 0.0133(3) -0.0008(3) -0.0002(3) 0.0001(3)
    O11A 0.0174(10) 0.0179(10) 0.0158(9) 0.0008(8) -0.0008(9) -0.0006(8)
    O12A 0.0150(11) 0.0219(10) 0.0179(10) -0.0033(9) -0.0012(8) 0.0003(8)
    O13A 0.0200(11) 0.0162(10) 0.0174(10) 0.0030(8) -0.0007(9) -0.0005(8)
    N3A 0.0118(13) 0.0163(14) 0.0149(14) -0.0012(10) 0.0019(10) 0.0026(10)
    C1A 0.0152(15) 0.0095(12) 0.0124(12) -0.0003(10) -0.0019(11) 0.0018(10)
    C2A 0.0135(14) 0.0121(13) 0.0124(13) 0.0015(11) 0.0017(11) 0.0026(10)
    C3A 0.0092(14) 0.0112(13) 0.0160(14) 0.0002(10) 0.0005(11) 0.0058(10)
    C4A 0.0226(16) 0.0128(13) 0.0111(13) -0.0026(12) -0.0012(12) 0.0011(11)
    C5A 0.0195(16) 0.0172(14) 0.0162(15) 0.0009(12) 0.0033(12) -0.0014(12)
    C6A 0.0112(14) 0.0159(14) 0.0202(14) 0.0009(11) 0.0032(12) 0.0018(12)
    S1B 0.0112(3) 0.0136(3) 0.0153(3) 0.0009(3) 0.0001(3) -0.0004(3)
    O11B 0.0137(10) 0.0132(10) 0.0191(10) -0.0001(8) 0.0013(8) 0.0000(8)
    O12B 0.0171(11) 0.0259(10) 0.0192(10) 0.0073(9) -0.0032(8) -0.0018(9)
    O13B 0.0145(10) 0.0163(10) 0.0296(11) -0.0015(8) 0.0042(8) -0.0021(8)
    N3B 0.0118(13) 0.0157(13) 0.0133(14) -0.0001(10) 0.0011(10) -0.0013(10)
    C1B 0.0104(13) 0.0088(12) 0.0205(16) -0.0003(10) 0.0029(12) 0.0042(11)
    C2B 0.0143(14) 0.0128(14) 0.0114(13) 0.0021(11) 0.0002(11) 0.0000(10)
    C3B 0.0158(15) 0.0094(12) 0.0148(13) -0.0016(11) -0.0034(12) 0.0048(11)
    C4B 0.0100(14) 0.0123(13) 0.0216(14) -0.0001(11) 0.0039(12) 0.0030(11)
    C5B 0.0183(16) 0.0141(14) 0.0145(14) -0.0010(11) 0.0038(12) -0.0012(11)
    C6B 0.0158(14) 0.0142(14) 0.0142(14) 0.0008(11) -0.0024(12) -0.0001(11)
_geom_special_details
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    S1A O11A . . 1.4557(18) no
    S1A O12A . . 1.4473(19) no
    S1A O13A . . 1.4774(17) no
    S1A C1A . . 1.782(2) no
    S1B O12B . . 1.455(2) no
    S1B O13B . . 1.4559(17) no
    S1B C1B . . 1.773(3) no
    S1B O11B . . 1.4628(18) no
    N3A C3A . . 1.466(3) no
    N3A H33A . . 0.83(3) no
    N3A H32A . . 0.88(3) no
    N3A H31A . . 0.98(3) no
    N3B C3B . . 1.465(3) no
    N3B H32B . . 0.88(3) no
    N3B H31B . . 0.85(3) no
    N3B H33B . . 0.96(3) no
    C1A C2A . . 1.398(4) no
    C1A C6A . . 1.389(3) no
    C2A C3A . . 1.379(3) no
    C3A C4A . . 1.379(3) no
    C4A C5A . . 1.396(4) no
    C5A C6A . . 1.375(3) no
    C2A H2A . . 0.9500 no
    C4A H4A . . 0.9500 no
    C5A H5A . . 0.9500 no
    C6A H6A . . 0.9500 no
    C1B C6B . . 1.396(3) no
    C1B C2B . . 1.384(3) no
    C2B C3B . . 1.394(4) no
    C3B C4B . . 1.378(3) no
    C4B C5B . . 1.395(4) no
    C5B C6B . . 1.385(4) no
    C2B H2B . . 0.9500 no
    C4B H4B . . 0.9500 no
    C5B H5B . . 0.9500 no
    C6B H6B . . 0.9500 no
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
    O11A S1A O12A . . . 113.98(10) no
    O11A S1A O13A . . . 110.57(10) no
    O11A S1A C1A . . . 107.21(11) no
    O12A S1A O13A . . . 113.23(10) no
    O12A S1A C1A . . . 106.93(11) no
    O13A S1A C1A . . . 104.18(10) no
    O13B S1B C1B . . . 106.87(11) no
    O11B S1B C1B . . . 107.41(11) no
    O11B S1B O12B . . . 111.90(11) no
    O11B S1B O13B . . . 111.12(11) no
    O12B S1B O13B . . . 113.83(12) no
    O12B S1B C1B . . . 105.19(11) no
    H31A N3A H33A . . . 106(3) no
    H32A N3A H33A . . . 106(3) no
    C3A N3A H31A . . . 115.7(19) no
    C3A N3A H32A . . . 111.4(19) no
    C3A N3A H33A . . . 111.8(19) no
    H31A N3A H32A . . . 106(3) no
    H31B N3B H33B . . . 115(3) no
    C3B N3B H31B . . . 109(2) no
    H32B N3B H33B . . . 95(3) no
    H31B N3B H32B . . . 109(3) no
    C3B N3B H32B . . . 115.9(19) no
    C3B N3B H33B . . . 113.3(18) no
    C2A C1A C6A . . . 120.7(2) no
    S1A C1A C6A . . . 120.1(2) no
    S1A C1A C2A . . . 119.09(17) no
    C1A C2A C3A . . . 117.9(2) no
    N3A C3A C2A . . . 118.2(2) no
    N3A C3A C4A . . . 119.8(2) no
    C2A C3A C4A . . . 122.0(2) no
    C3A C4A C5A . . . 119.5(2) no
    C4A C5A C6A . . . 119.6(2) no
    C1A C6A C5A . . . 120.3(2) no
    C3A C2A H2A . . . 121.00 no
    C1A C2A H2A . . . 121.00 no
    C3A C4A H4A . . . 120.00 no
    C5A C4A H4A . . . 120.00 no
    C4A C5A H5A . . . 120.00 no
    C6A C5A H5A . . . 120.00 no
    C5A C6A H6A . . . 120.00 no
    C1A C6A H6A . . . 120.00 no
    C2B C1B C6B . . . 121.3(2) no
    S1B C1B C6B . . . 117.94(19) no
    S1B C1B C2B . . . 120.72(18) no
    C1B C2B C3B . . . 117.9(2) no
    N3B C3B C4B . . . 120.2(2) no
    N3B C3B C2B . . . 117.9(2) no
    C2B C3B C4B . . . 121.8(2) no
    C3B C4B C5B . . . 119.6(3) no
    C4B C5B C6B . . . 119.7(3) no
    C1B C6B C5B . . . 119.7(2) no
    C1B C2B H2B . . . 121.00 no
    C3B C2B H2B . . . 121.00 no
    C3B C4B H4B . . . 120.00 no
    C5B C4B H4B . . . 120.00 no
    C4B C5B H5B . . . 120.00 no
    C6B C5B H5B . . . 120.00 no
    C1B C6B H6B . . . 120.00 no
    C5B C6B H6B . . . 120.00 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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    O11A S1A C1A C2A . . . . 22.8(2) yes
    O12A S1A C1A C2A . . . . 145.46(18) yes
    O13A S1A C1A C2A . . . . -94.40(19) yes
    O11A S1A C1A C6A . . . . -160.2(2) yes
    O12A S1A C1A C6A . . . . -37.6(2) yes
    O13A S1A C1A C6A . . . . 82.6(2) yes
    O12B S1B C1B C2B . . . . -141.6(2) yes
    O13B S1B C1B C2B . . . . 97.1(2) yes
    O11B S1B C1B C6B . . . . 159.05(17) yes
    O12B S1B C1B C6B . . . . 39.7(2) yes
    O13B S1B C1B C6B . . . . -81.6(2) yes
    O11B S1B C1B C2B . . . . -22.2(2) yes
    C2A C1A C6A C5A . . . . 0.6(4) no
    S1A C1A C2A C3A . . . . 175.76(17) no
    S1A C1A C6A C5A . . . . -176.3(2) no
    C6A C1A C2A C3A . . . . -1.2(3) no
    C1A C2A C3A N3A . . . . -178.0(2) no
    C1A C2A C3A C4A . . . . 0.5(3) no
    C2A C3A C4A C5A . . . . 0.7(3) no
    N3A C3A C4A C5A . . . . 179.2(2) no
    C3A C4A C5A C6A . . . . -1.2(3) no
    C4A C5A C6A C1A . . . . 0.6(4) no
    S1B C1B C2B C3B . . . . -178.31(17) no
    S1B C1B C6B C5B . . . . 179.26(18) no
    C2B C1B C6B C5B . . . . 0.5(3) no
    C6B C1B C2B C3B . . . . 0.4(3) no
    C1B C2B C3B C4B . . . . -0.8(3) no
    C1B C2B C3B N3B . . . . 176.8(2) no
    N3B C3B C4B C5B . . . . -177.3(2) no
    C2B C3B C4B C5B . . . . 0.2(4) no
    C3B C4B C5B C6B . . . . 0.7(3) no
    C4B C5B C6B C1B . . . . -1.1(3) no
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
    _geom_hbond_publ_flag
    N3A H31A O11A 3_555 0.98(3) 2.46(3) 2.979(3) 113(2) yes
    N3A H31A O13A 3_555 0.98(3) 1.95(3) 2.935(3) 177(3) yes
    N3A H32A O13B . 0.88(3) 1.91(3) 2.780(3) 171(3) yes
    N3A H33A O11B 1_565 0.83(3) 2.19(3) 2.894(3) 143(3) yes
    N3A H33A O12A 4_565 0.83(3) 2.26(3) 2.808(3) 124(2) yes
    N3B H31B O11B 4_455 0.85(3) 2.15(3) 2.985(3) 169(3) yes
    N3B H32B O11A . 0.88(3) 2.40(3) 2.971(3) 123(2) yes
    N3B H32B O12B 3_554 0.88(3) 2.06(3) 2.781(3) 138(2) yes
    N3B H33B O13A 1_545 0.96(3) 1.88(3) 2.837(3) 178(3) yes
    C2A H2A O11A . 0.95 2.58 2.942(3) 103 no
    C4B H4B O12B 4_455 0.95 2.46 3.275(3) 143 no
    C5A H5A O11B 3_565 0.95 2.55 3.392(3) 147 no
    C6B H6B O11A 3_555 0.95 2.57 3.430(3) 150 no
