#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/72/2017260.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_2017260
loop_
_publ_author_name
'Jagan, R.'
'Sivakumar, K.'
_publ_section_title
;
 N---H···O and O---H···O
 hydrogen-bonded supramolecular networks in 4-chloroanilinium,
 2-hydroxyanilinium and 3-hydroxyanilinium hydrogen phthalates
;
_journal_coeditor_code           SK3331
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o414
_journal_page_last               o418
_journal_paper_doi               10.1107/S0108270109025724
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H8 N O +, C8 H5 O4 -'
_chemical_formula_moiety         'C6 H8 N O +, C8 H5 O4 -'
_chemical_formula_sum            'C14 H13 N O5'
_chemical_formula_weight         275.25
_chemical_name_systematic
;
2-hydroxyanilinium hydrogen phthalate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7082(4)
_cell_length_b                   14.4422(5)
_cell_length_c                   14.3394(4)
_cell_measurement_reflns_used    7544
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      4.04
_cell_volume                     2538.65(14)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'XPREP in SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,  2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30515
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
' w=1/[σ\^2\^(Fo\^2\^)+(0.0667P)\^2\^+0.2899P] where P=(Fo\^2\^+2Fc\^2\^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                4195
_reflns_number_total             6404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sk3331.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2017260
_cod_database_fobs_code          2017260
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1A 0.71412(11) 0.30844(10) 0.13039(11) 0.0425(3) Uani d . 1 . .
O O1A 0.55986(10) 0.31783(10) 0.64676(12) 0.0746(4) Uani d . 1 . .
O O2A 0.46812(10) 0.19073(9) 0.63892(11) 0.0652(4) Uani d . 1 . .
O O3A 0.28360(11) 0.14254(9) 0.61577(11) 0.0658(4) Uani d . 1 . .
O O4A 0.12097(10) 0.19884(10) 0.59366(11) 0.0727(4) Uani d . 1 . .
O O5A 0.91612(10) 0.33025(10) 0.10254(8) 0.0560(3) Uani d . 1 . .
C C1A 0.37223(12) 0.33777(11) 0.63096(10) 0.0397(3) Uani d . 1 . .
C C2A 0.26316(12) 0.30849(11) 0.61719(10) 0.0381(3) Uani d . 1 . .
C C3A 0.18379(14) 0.37663(13) 0.61011(12) 0.0511(4) Uani d . 1 . .
H H3A 0.1115 0.3584 0.6002 0.061 Uiso calc R 1 . .
C C4A 0.20772(17) 0.46917(14) 0.61711(14) 0.0633(5) Uani d . 1 . .
H H4A 0.1526 0.5126 0.6127 0.076 Uiso calc R 1 . .
C C5A 0.31324(18) 0.49697(13) 0.63060(16) 0.0671(5) Uani d . 1 . .
H H5A 0.3306 0.5597 0.6353 0.080 Uiso calc R 1 . .
C C6A 0.39387(15) 0.43192(12) 0.63718(14) 0.0558(4) Uani d . 1 . .
H H6A 0.4654 0.4518 0.6461 0.067 Uiso calc R 1 . .
C C7A 0.47241(12) 0.27882(12) 0.63955(12) 0.0457(4) Uani d . 1 . .
C C8A 0.21900(13) 0.21069(12) 0.60859(11) 0.0441(4) Uani d . 1 . .
C C9A 0.81067(12) 0.30418(10) 0.21176(11) 0.0386(3) Uani d . 1 . .
C C10A 0.91212(12) 0.31728(11) 0.19535(11) 0.0420(3) Uani d . 1 . .
C C11A 1.00313(14) 0.31545(13) 0.27322(13) 0.0567(4) Uani d . 1 . .
H H11A 1.0719 0.3252 0.2637 0.068 Uiso calc R 1 . .
C C12A 0.99275(17) 0.29937(14) 0.36448(14) 0.0631(5) Uani d . 1 . .
H H12A 1.0545 0.2989 0.4166 0.076 Uiso calc R 1 . .
C C13A 0.89161(18) 0.28387(13) 0.37997(13) 0.0604(5) Uani d . 1 . .
H H13A 0.8853 0.2718 0.4420 0.073 Uiso calc R 1 . .
C C14A 0.79992(15) 0.28640(11) 0.30285(12) 0.0500(4) Uani d . 1 . .
H H14A 0.7313 0.2761 0.3125 0.060 Uiso calc R 1 . .
N N1B 0.82035(11) 0.02643(11) 0.41204(10) 0.0408(3) Uani d . 1 . .
O O1B 0.66308(8) 0.15536(8) 0.42566(8) 0.0474(3) Uani d . 1 . .
O O2B 0.56510(9) 0.03143(8) 0.37839(10) 0.0557(3) Uani d . 1 . .
O O3B 0.38605(9) -0.02036(8) 0.37490(9) 0.0561(3) Uani d . 1 . .
O O4B 0.23223(9) 0.03118(9) 0.39299(11) 0.0635(4) Uani d . 1 . .
O O5B 1.02897(10) 0.05037(10) 0.40323(9) 0.0564(3) Uani d . 1 . .
C C1B 0.47180(12) 0.17544(10) 0.39279(10) 0.0378(3) Uani d . 1 . .
C C2B 0.36441(11) 0.14499(10) 0.38553(10) 0.0370(3) Uani d . 1 . .
C C3B 0.28395(13) 0.21218(12) 0.37897(12) 0.0478(4) Uani d . 1 . .
H H3B 0.2130 0.1932 0.3749 0.057 Uiso calc R 1 . .
C C4B 0.30548(15) 0.30488(13) 0.37829(14) 0.0569(5) Uani d . 1 . .
H H4B 0.2497 0.3477 0.3734 0.068 Uiso calc R 1 . .
C C5B 0.40938(16) 0.33436(13) 0.38478(15) 0.0616(5) Uani d . 1 . .
H H5B 0.4247 0.3973 0.3839 0.074 Uiso calc R 1 . .
C C6B 0.49096(14) 0.26988(12) 0.39261(13) 0.0513(4) Uani d . 1 . .
H H6B 0.5617 0.2905 0.3980 0.062 Uiso calc R 1 . .
C C7B 0.57286(12) 0.11722(11) 0.40038(10) 0.0397(3) Uani d . 1 . .
C C8B 0.32420(12) 0.04654(11) 0.38484(11) 0.0431(4) Uani d . 1 . .
C C9B 0.84427(11) 0.04049(10) 0.31948(11) 0.0363(3) Uani d . 1 . .
C C10B 0.95152(12) 0.05126(10) 0.31733(11) 0.0416(3) Uani d . 1 . .
C C11B 0.97452(15) 0.06378(13) 0.22965(13) 0.0572(5) Uani d . 1 . .
H H11B 1.0463 0.0713 0.2270 0.069 Uiso calc R 1 . .
C C12B 0.89127(17) 0.06512(14) 0.14593(14) 0.0624(5) Uani d . 1 . .
H H12B 0.9074 0.0727 0.0868 0.075 Uiso calc R 1 . .
C C13B 0.78464(16) 0.05540(13) 0.14863(13) 0.0580(5) Uani d . 1 . .
H H13B 0.7287 0.0572 0.0918 0.070 Uiso calc R 1 . .
C C14B 0.76114(13) 0.04302(12) 0.23608(12) 0.0484(4) Uani d . 1 . .
H H14B 0.6892 0.0364 0.2387 0.058 Uiso calc R 1 . .
H H1AA 0.7323(16) 0.3047(13) 0.0751(14) 0.060(6) Uiso d . 1 . .
H H1AB 0.6598(19) 0.2595(16) 0.1355(15) 0.084(7) Uiso d . 1 . .
H H1AC 0.6809(16) 0.3701(14) 0.1305(13) 0.063(5) Uiso d . 1 . .
H H5AA 0.9838(19) 0.3238(15) 0.1024(14) 0.074(6) Uiso d . 1 . .
H H2AA 0.389(2) 0.1650(15) 0.6273(15) 0.088(7) Uiso d . 1 . .
H H1BA 0.7726(16) 0.0730(13) 0.4219(13) 0.061(5) Uiso d . 1 . .
H H1BB 0.8858(19) 0.0274(15) 0.4618(17) 0.084(7) Uiso d . 1 . .
H H1BC 0.7880(16) -0.0312(14) 0.4130(13) 0.063(6) Uiso d . 1 . .
H H5BA 1.0948(19) 0.0501(16) 0.3942(15) 0.081(7) Uiso d . 1 . .
H H2BA 0.4807(19) 0.0068(15) 0.3704(15) 0.088(7) Uiso d . 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9A N1A H1AA . . 110.6(13) ?
C9A N1A H1AB . . 111.2(12) ?
H1AA N1A H1AB . . 111.7(17) ?
C9A N1A H1AC . . 108.0(11) ?
H1AA N1A H1AC . . 105.6(16) ?
H1AB N1A H1AC . . 109.4(16) ?
C7A O2A H2AA . . 113.2(12) ?
C8A O3A H2AA . . 115.1(10) ?
C10A O5A H5AA . . 106.3(13) ?
C6A C1A C2A . . 118.27(15) ?
C6A C1A C7A . . 113.55(14) ?
C2A C1A C7A . . 128.18(14) ?
C3A C2A C1A . . 117.62(15) ?
C3A C2A C8A . . 114.05(14) ?
C1A C2A C8A . . 128.33(14) ?
C4A C3A C2A . . 122.80(17) ?
C4A C3A H3A . . 118.6 ?
C2A C3A H3A . . 118.6 ?
C5A C4A C3A . . 119.28(17) ?
C5A C4A H4A . . 120.4 ?
C3A C4A H4A . . 120.4 ?
C4A C5A C6A . . 119.71(18) ?
C4A C5A H5A . . 120.1 ?
C6A C5A H5A . . 120.1 ?
C5A C6A C1A . . 122.31(17) ?
C5A C6A H6A . . 118.8 ?
C1A C6A H6A . . 118.8 ?
O1A C7A O2A . . 119.74(15) ?
O1A C7A C1A . . 118.29(15) ?
O2A C7A C1A . . 121.97(14) ?
O4A C8A O3A . . 120.98(16) ?
O4A C8A C2A . . 119.03(15) ?
O3A C8A C2A . . 119.98(14) ?
C14A C9A C10A . . 121.22(15) ?
C14A C9A N1A . . 119.78(14) ?
C10A C9A N1A . . 118.99(13) ?
O5A C10A C11A . . 123.76(15) ?
O5A C10A C9A . . 117.57(13) ?
C11A C10A C9A . . 118.66(15) ?
C12A C11A C10A . . 120.35(17) ?
C12A C11A H11A . . 119.8 ?
C10A C11A H11A . . 119.8 ?
C11A C12A C13A . . 120.68(17) ?
C11A C12A H12A . . 119.7 ?
C13A C12A H12A . . 119.7 ?
C12A C13A C14A . . 119.52(17) ?
C12A C13A H13A . . 120.2 ?
C14A C13A H13A . . 120.2 ?
C9A C14A C13A . . 119.53(17) ?
C9A C14A H14A . . 120.2 ?
C13A C14A H14A . . 120.2 ?
C9B N1B H1BA . . 109.6(11) ?
C9B N1B H1BB . . 109.5(13) ?
H1BA N1B H1BB . . 110.5(17) ?
C9B N1B H1BC . . 109.8(11) ?
H1BA N1B H1BC . . 109.4(16) ?
H1BB N1B H1BC . . 107.9(17) ?
C7B O2B H2BA . . 110.3(11) ?
C8B O3B H2BA . . 112.8(10) ?
C10B O5B H5BA . . 110.9(14) ?
C6B C1B C2B . . 118.27(14) ?
C6B C1B C7B . . 113.60(13) ?
C2B C1B C7B . . 128.13(14) ?
C3B C2B C1B . . 117.75(14) ?
C3B C2B C8B . . 114.45(13) ?
C1B C2B C8B . . 127.80(13) ?
C4B C3B C2B . . 122.50(16) ?
C4B C3B H3B . . 118.7 ?
C2B C3B H3B . . 118.7 ?
C5B C4B C3B . . 119.73(16) ?
C5B C4B H4B . . 120.1 ?
C3B C4B H4B . . 120.1 ?
C4B C5B C6B . . 119.23(17) ?
C4B C5B H5B . . 120.4 ?
C6B C5B H5B . . 120.4 ?
C5B C6B C1B . . 122.50(16) ?
C5B C6B H6B . . 118.8 ?
C1B C6B H6B . . 118.8 ?
O1B C7B O2B . . 120.68(14) ?
O1B C7B C1B . . 118.46(14) ?
O2B C7B C1B . . 120.82(13) ?
O4B C8B O3B . . 120.30(15) ?
O4B C8B C2B . . 119.97(14) ?
O3B C8B C2B . . 119.74(13) ?
C14B C9B C10B . . 121.04(14) ?
C14B C9B N1B . . 120.13(13) ?
C10B C9B N1B . . 118.83(13) ?
O5B C10B C11B . . 123.51(14) ?
O5B C10B C9B . . 117.52(14) ?
C11B C10B C9B . . 118.96(15) ?
C12B C11B C10B . . 119.99(16) ?
C12B C11B H11B . . 120.0 ?
C10B C11B H11B . . 120.0 ?
C13B C12B C11B . . 120.78(17) ?
C13B C12B H12B . . 119.6 ?
C11B C12B H12B . . 119.6 ?
C12B C13B C14B . . 119.49(16) ?
C12B C13B H13B . . 120.3 ?
C14B C13B H13B . . 120.3 ?
C9B C14B C13B . . 119.74(15) ?
C9B C14B H14B . . 120.1 ?
C13B C14B H14B . . 120.1 ?
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
N1A C9A . 1.455(2) ?
N1A H1AA . 0.88(2) ?
N1A H1AB . 1.00(2) ?
N1A H1AC . 0.99(2) ?
O1A C7A . 1.2259(19) ?
O2A C7A . 1.273(2) ?
O2A H2AA . 1.05(2) ?
O3A C8A . 1.268(2) ?
O3A H2AA . 1.34(3) ?
O4A C8A . 1.2193(19) ?
O5A C10A . 1.3582(19) ?
O5A H5AA . 0.87(2) ?
C1A C6A . 1.385(2) ?
C1A C2A . 1.412(2) ?
C1A C7A . 1.509(2) ?
C2A C3A . 1.394(2) ?
C2A C8A . 1.513(2) ?
C3A C4A . 1.368(3) ?
C3A H3A . 0.9300 ?
C4A C5A . 1.364(3) ?
C4A H4A . 0.9300 ?
C5A C6A . 1.375(3) ?
C5A H5A . 0.9300 ?
C6A H6A . 0.9300 ?
C9A C14A . 1.373(2) ?
C9A C10A . 1.383(2) ?
C10A C11A . 1.380(2) ?
C11A C12A . 1.369(3) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.379(3) ?
C12A H12A . 0.9300 ?
C13A C14A . 1.379(3) ?
C13A H13A . 0.9300 ?
C14A H14A . 0.9300 ?
N1B C9B . 1.4519(19) ?
N1B H1BA . 0.94(2) ?
N1B H1BB . 0.94(2) ?
N1B H1BC . 0.93(2) ?
O1B C7B . 1.2370(17) ?
O2B C7B . 1.276(2) ?
O2B H2BA . 1.11(2) ?
O3B C8B . 1.2770(19) ?
O3B H2BA . 1.28(2) ?
O4B C8B . 1.2250(18) ?
O5B C10B . 1.3591(19) ?
O5B H5BA . 0.88(2) ?
C1B C6B . 1.386(2) ?
C1B C2B . 1.411(2) ?
C1B C7B . 1.515(2) ?
C2B C3B . 1.395(2) ?
C2B C8B . 1.510(2) ?
C3B C4B . 1.367(2) ?
C3B H3B . 0.9300 ?
C4B C5B . 1.367(3) ?
C4B H4B . 0.9300 ?
C5B C6B . 1.376(2) ?
C5B H5B . 0.9300 ?
C6B H6B . 0.9300 ?
C9B C14B . 1.372(2) ?
C9B C10B . 1.380(2) ?
C10B C11B . 1.376(2) ?
C11B C12B . 1.375(3) ?
C11B H11B . 0.9300 ?
C12B C13B . 1.373(3) ?
C12B H12B . 0.9300 ?
C13B C14B . 1.375(2) ?
C13B H13B . 0.9300 ?
C14B H14B . 0.9300 ?
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
N1A H1AA O1B 4_565 0.88(2) 2.169(19) 2.8824(19) 137.4(17)
N1A H1AB O1A 4_565 1.00(2) 1.73(2) 2.7326(19) 175(2)
N1A H1AC O3B 2_655 0.99(2) 1.79(2) 2.7727(18) 176.6(17)
O5A H5AA O4A 4_665 0.87(2) 1.81(2) 2.6728(17) 174(2)
N1B H1BB O5B 3_756 0.94(2) 2.25(2) 3.0395(19) 140.5(18)
N1B H1BC O3A 3_656 0.93(2) 1.84(2) 2.7534(19) 166.7(17)
O5B H5BA O4B 1_655 0.88(2) 1.77(2) 2.6402(16) 169(2)
N1B H1BA O1B . 0.94(2) 1.84(2) 2.7760(17) 170.9(17)
O2A H2AA O3A . 1.05(2) 1.34(3) 2.3838(17) 173(2)
O2B H2BA O3B . 1.11(2) 1.28(2) 2.3832(15) 171(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6A C1A C2A C3A . . . . 0.4(2) ?
C7A C1A C2A C3A . . . . -179.15(14) ?
C6A C1A C2A C8A . . . . -179.74(15) ?
C7A C1A C2A C8A . . . . 0.7(2) ?
C1A C2A C3A C4A . . . . -0.8(2) ?
C8A C2A C3A C4A . . . . 179.30(15) ?
C2A C3A C4A C5A . . . . 0.7(3) ?
C3A C4A C5A C6A . . . . -0.2(3) ?
C4A C5A C6A C1A . . . . -0.3(3) ?
C2A C1A C6A C5A . . . . 0.1(3) ?
C7A C1A C6A C5A . . . . 179.73(17) ?
C6A C1A C7A O1A . . . . -3.0(2) ?
C2A C1A C7A O1A . . . . 176.56(16) ?
C6A C1A C7A O2A . . . . 177.41(16) ?
C2A C1A C7A O2A . . . . -3.0(3) ?
C3A C2A C8A O4A . . . . 2.2(2) ?
C1A C2A C8A O4A . . . . -177.66(15) ?
C3A C2A C8A O3A . . . . -178.63(14) ?
C1A C2A C8A O3A . . . . 1.5(2) ?
C14A C9A C10A O5A . . . . 177.00(14) ?
N1A C9A C10A O5A . . . . -2.3(2) ?
C14A C9A C10A C11A . . . . -2.3(2) ?
N1A C9A C10A C11A . . . . 178.40(15) ?
O5A C10A C11A C12A . . . . -178.12(16) ?
C9A C10A C11A C12A . . . . 1.1(3) ?
C10A C11A C12A C13A . . . . 0.6(3) ?
C11A C12A C13A C14A . . . . -1.3(3) ?
C10A C9A C14A C13A . . . . 1.7(2) ?
N1A C9A C14A C13A . . . . -178.99(15) ?
C12A C13A C14A C9A . . . . 0.1(3) ?
C6B C1B C2B C3B . . . . -0.3(2) ?
C7B C1B C2B C3B . . . . -179.79(14) ?
C6B C1B C2B C8B . . . . -179.61(15) ?
C7B C1B C2B C8B . . . . 0.9(2) ?
C1B C2B C3B C4B . . . . 0.7(2) ?
C8B C2B C3B C4B . . . . -179.81(15) ?
C2B C3B C4B C5B . . . . -0.4(3) ?
C3B C4B C5B C6B . . . . -0.5(3) ?
C4B C5B C6B C1B . . . . 1.0(3) ?
C2B C1B C6B C5B . . . . -0.6(3) ?
C7B C1B C6B C5B . . . . 179.01(16) ?
C6B C1B C7B O1B . . . . 14.9(2) ?
C2B C1B C7B O1B . . . . -165.54(14) ?
C6B C1B C7B O2B . . . . -162.98(15) ?
C2B C1B C7B O2B . . . . 16.6(2) ?
C3B C2B C8B O4B . . . . -10.6(2) ?
C1B C2B C8B O4B . . . . 168.81(15) ?
C3B C2B C8B O3B . . . . 168.83(14) ?
C1B C2B C8B O3B . . . . -11.8(2) ?
C14B C9B C10B O5B . . . . 178.30(14) ?
N1B C9B C10B O5B . . . . -1.6(2) ?
C14B C9B C10B C11B . . . . -0.6(2) ?
N1B C9B C10B C11B . . . . 179.44(15) ?
O5B C10B C11B C12B . . . . -179.07(16) ?
C9B C10B C11B C12B . . . . -0.2(3) ?
C10B C11B C12B C13B . . . . 1.0(3) ?
C11B C12B C13B C14B . . . . -0.8(3) ?
C10B C9B C14B C13B . . . . 0.7(2) ?
N1B C9B C14B C13B . . . . -179.32(15) ?
C12B C13B C14B C9B . . . . 0.0(3) ?
