#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/60/2236069.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_2236069
loop_
_publ_author_name
'Khorasani, Sanaz'
'Fernandes, Manuel A.'
_publ_section_title
;
 Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate
 2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate
;
_journal_coeditor_code           BH2430
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2807
_journal_paper_doi               10.1107/S1600536812036501
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'6C3 H10 N +, C10 H2 O8 4-, C10 H4 O8 2-, 4H2 O'
_chemical_formula_moiety
'6(C3 H10 N +), C10 H2 O8 4-, C10 H4 O8 2-, 4(H2 O)'
_chemical_formula_sum            'C38 H74 N6 O20'
_chemical_formula_weight         935.03
_chemical_name_systematic
;
Hexakis(propylammonium) benzene-1,2,4,5-tetracarboxylate
2,5-dicarboxybenzene-1,4-carboxylate tetrahydrate
;
_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                107.4610(10)
_cell_angle_beta                 90.0620(10)
_cell_angle_gamma                105.7210(10)
_cell_formula_units_Z            1
_cell_length_a                   9.9826(2)
_cell_length_b                   11.0994(2)
_cell_length_c                   12.4453(2)
_cell_measurement_reflns_used    8121
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.20
_cell_volume                     1261.10(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and SCHAKAL99 (Keller, 1999)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41269
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6092
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0401
_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)+(0.0677P)²+0.0131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                4741
_reflns_number_total             6092
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bh2430.cif
_cod_data_source_block           I
_cod_database_code               2236069
_cod_database_fobs_code          2236069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.22708(12) 0.52580(12) -0.14299(10) 0.0232(2) Uani d . 1 1 . .
C C2A 0.11213(11) 0.51156(11) -0.06610(9) 0.0200(2) Uani d . 1 1 . .
C C3A 0.12378(11) 0.47733(11) 0.03189(9) 0.0205(2) Uani d . 1 1 . .
C C4A 0.25248(12) 0.44589(12) 0.06613(10) 0.0244(2) Uani d . 1 1 . .
C C5A 0.01039(11) 0.46641(11) 0.09698(9) 0.0211(2) Uani d . 1 1 . .
H H5A 0.0172 0.4434 0.1640 0.025 Uiso calc R 1 1 . .
O O1A 0.33910(9) 0.62170(11) -0.09776(8) 0.0409(3) Uani d . 1 1 . .
O O2A 0.20978(11) 0.45663(10) -0.24006(8) 0.0426(3) Uani d . 1 1 . .
O O3A 0.28839(9) 0.48363(9) 0.17124(7) 0.0290(2) Uani d . 1 1 . .
O O4A 0.31169(11) 0.38559(12) -0.00919(8) 0.0481(3) Uani d . 1 1 . .
H H1A 0.410(2) 0.627(2) -0.1536(17) 0.073(6) Uiso d . 1 1 . .
C C1B 0.54388(12) 0.25468(10) 0.46362(9) 0.0198(2) Uani d . 1 1 . .
C C2B 0.51859(11) 0.12374(10) 0.48550(9) 0.0177(2) Uani d . 1 1 . .
C C3B 0.38802(11) 0.05553(10) 0.50875(9) 0.0179(2) Uani d . 1 1 . .
C C4B 0.26512(11) 0.11247(10) 0.52874(9) 0.0194(2) Uani d . 1 1 . .
C C5B 0.37135(11) -0.06751(10) 0.52237(9) 0.0185(2) Uani d . 1 1 . .
H H5B 0.2825 -0.1145 0.5374 0.022 Uiso calc R 1 1 . .
O O1B 0.27743(8) 0.21010(8) 0.61637(6) 0.02247(18) Uani d . 1 1 . .
O O2B 0.15747(9) 0.05801(9) 0.46345(8) 0.0351(2) Uani d . 1 1 . .
O O3B 0.66579(9) 0.33107(8) 0.49001(8) 0.0317(2) Uani d . 1 1 . .
O O4B 0.44488(8) 0.27684(8) 0.41868(7) 0.02546(19) Uani d . 1 1 . .
C C6C 1.00660(13) 0.14661(13) 0.78897(10) 0.0302(3) Uani d . 1 1 . .
H H6A 1.0776 0.2198 0.8437 0.036 Uiso calc R 1 1 . .
H H6B 1.0366 0.0657 0.7751 0.036 Uiso calc R 1 1 . .
C C7C 0.86828(17) 0.1274(2) 0.83874(14) 0.0518(4) Uani d . 1 1 . .
H H7A 0.7957 0.0592 0.7818 0.062 Uiso calc R 1 1 . .
H H7B 0.8419 0.2107 0.8583 0.062 Uiso calc R 1 1 . .
C C8C 0.8738(3) 0.0858(3) 0.94401(18) 0.0825(7) Uani d . 1 1 . .
H H8A 0.8858 -0.0028 0.9229 0.124 Uiso calc R 1 1 . .
H H8B 0.7865 0.0856 0.9800 0.124 Uiso calc R 1 1 . .
H H8C 0.9526 0.1479 0.9970 0.124 Uiso calc R 1 1 . .
N N1C 0.99833(11) 0.17678(10) 0.68130(9) 0.0237(2) Uani d D 1 1 . .
H H1B 1.0887(13) 0.1969(15) 0.6545(12) 0.041(4) Uiso d D 1 1 . .
H H1C 0.9581(15) 0.2445(13) 0.6863(13) 0.039(4) Uiso d D 1 1 . .
H H1D 0.9397(15) 0.1009(13) 0.6289(11) 0.042(4) Uiso d D 1 1 . .
C C6D 0.51159(14) 0.19783(14) 0.81853(11) 0.0342(3) Uani d . 1 1 . .
H H6C 0.5811 0.2313 0.8851 0.041 Uiso calc R 1 1 . .
H H6D 0.5588 0.1649 0.7506 0.041 Uiso calc R 1 1 . .
C C7D 0.39438(16) 0.08625(15) 0.83184(13) 0.0429(4) Uani d . 1 1 . .
H H7C 0.3219 0.0568 0.7678 0.051 Uiso calc R 1 1 . .
H H7D 0.3511 0.1179 0.9024 0.051 Uiso calc R 1 1 . .
C C8D 0.4457(2) -0.02982(18) 0.83571(15) 0.0575(5) Uani d . 1 1 . .
H H8D 0.4885 -0.0615 0.7658 0.086 Uiso calc R 1 1 . .
H H8E 0.3666 -0.1009 0.8431 0.086 Uiso calc R 1 1 . .
H H8F 0.5151 -0.0017 0.9007 0.086 Uiso calc R 1 1 . .
N N1D 0.45926(11) 0.30762(11) 0.80741(9) 0.0308(2) Uani d D 1 1 . .
H H1G 0.5358(15) 0.3796(14) 0.8062(13) 0.044(4) Uiso d D 1 1 . .
H H1E 0.4074(17) 0.3349(17) 0.8726(12) 0.056(5) Uiso d D 1 1 . .
H H1F 0.4011(15) 0.2756(15) 0.7358(10) 0.041(4) Uiso d D 1 1 . .
C C6E 0.11925(13) 0.35625(13) 0.48083(10) 0.0287(3) Uani d . 1 1 . .
H H6E 0.0610 0.4160 0.5112 0.034 Uiso calc R 1 1 . .
H H6F 0.0832 0.2764 0.5041 0.034 Uiso calc R 1 1 . .
C C7E 0.10636(16) 0.31785(16) 0.35439(12) 0.0434(4) Uani d . 1 1 . .
H H7E 0.1654 0.2589 0.3237 0.052 Uiso calc R 1 1 . .
H H7F 0.1405 0.3977 0.3308 0.052 Uiso calc R 1 1 . .
C C8E -0.04440(17) 0.24798(18) 0.30615(14) 0.0538(4) Uani d . 1 1 . .
H H8G -0.0790 0.1700 0.3308 0.081 Uiso calc R 1 1 . .
H H8H -0.0493 0.2210 0.2234 0.081 Uiso calc R 1 1 . .
H H8I -0.1020 0.3079 0.3332 0.081 Uiso calc R 1 1 . .
N N1E 0.26635(11) 0.42296(10) 0.53008(9) 0.0240(2) Uani d D 1 1 . .
H H1H 0.2706(18) 0.4358(17) 0.6115(10) 0.054(5) Uiso d D 1 1 . .
H H1I 0.3266(14) 0.3730(14) 0.4935(12) 0.038(4) Uiso d D 1 1 . .
H H1J 0.2960(15) 0.5099(11) 0.5212(11) 0.032(4) Uiso d D 1 1 . .
O O1W 0.82657(12) 0.33934(11) 0.67230(10) 0.0453(3) Uani d . 1 1 . .
H H1WA 0.7720(18) 0.3259(17) 0.6042(15) 0.055(5) Uiso d . 1 1 . .
H H1WB 0.7964(18) 0.3927(19) 0.7282(15) 0.056(5) Uiso d . 1 1 . .
O O2WA 0.5131(5) 0.6023(11) 0.7471(7) 0.0361(15) Uani d P 0.55(2) 1 A 1
O O2WB 0.5446(9) 0.6686(15) 0.7894(10) 0.042(2) Uani d P 0.45(2) 1 A 2
H H2WA 0.534(2) 0.662(2) 0.7082(18) 0.070(6) Uiso d . 1 1 . .
H H2WB 0.589(2) 0.606(2) 0.7792(17) 0.056(5) Uiso d . 1 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
O2A C1A O1A . . 124.64(11)
O2A C1A C2A . . 120.64(11)
O1A C1A C2A . . 114.60(10)
C5A C2A C3A 2_565 . 120.07(10)
C5A C2A C1A 2_565 . 116.65(10)
C3A C2A C1A . . 123.27(10)
C5A C3A C2A . . 118.52(10)
C5A C3A C4A . . 119.36(10)
C2A C3A C4A . . 122.06(10)
O4A C4A O3A . . 126.02(11)
O4A C4A C3A . . 117.91(10)
O3A C4A C3A . . 116.06(10)
C2A C5A C3A 2_565 . 121.40(10)
C2A C5A H5A 2_565 . 119.3
C3A C5A H5A . . 119.3
C1A O1A H1A . . 110.4(11)
O4B C1B O3B . . 125.49(10)
O4B C1B C2B . . 118.29(10)
O3B C1B C2B . . 116.19(9)
C5B C2B C3B 2_656 . 119.25(10)
C5B C2B C1B 2_656 . 118.35(9)
C3B C2B C1B . . 122.35(10)
C5B C3B C2B . . 118.92(10)
C5B C3B C4B . . 117.47(9)
C2B C3B C4B . . 123.45(9)
O2B C4B O1B . . 123.98(10)
O2B C4B C3B . . 119.26(10)
O1B C4B C3B . . 116.65(9)
C3B C5B C2B . 2_656 121.83(10)
C3B C5B H5B . . 119.1
C2B C5B H5B 2_656 . 119.1
N1C C6C C7C . . 111.51(11)
N1C C6C H6A . . 109.3
C7C C6C H6A . . 109.3
N1C C6C H6B . . 109.3
C7C C6C H6B . . 109.3
H6A C6C H6B . . 108.0
C6C C7C C8C . . 111.48(15)
C6C C7C H7A . . 109.3
C8C C7C H7A . . 109.3
C6C C7C H7B . . 109.3
C8C C7C H7B . . 109.3
H7A C7C H7B . . 108.0
C7C C8C H8A . . 109.5
C7C C8C H8B . . 109.5
H8A C8C H8B . . 109.5
C7C C8C H8C . . 109.5
H8A C8C H8C . . 109.5
H8B C8C H8C . . 109.5
C6C N1C H1B . . 110.5(9)
C6C N1C H1C . . 113.5(9)
H1B N1C H1C . . 110.0(13)
C6C N1C H1D . . 106.7(9)
H1B N1C H1D . . 109.4(13)
H1C N1C H1D . . 106.6(13)
N1D C6D C7D . . 111.46(11)
N1D C6D H6C . . 109.3
C7D C6D H6C . . 109.3
N1D C6D H6D . . 109.3
C7D C6D H6D . . 109.3
H6C C6D H6D . . 108.0
C6D C7D C8D . . 111.73(13)
C6D C7D H7C . . 109.3
C8D C7D H7C . . 109.3
C6D C7D H7D . . 109.3
C8D C7D H7D . . 109.3
H7C C7D H7D . . 107.9
C7D C8D H8D . . 109.5
C7D C8D H8E . . 109.5
H8D C8D H8E . . 109.5
C7D C8D H8F . . 109.5
H8D C8D H8F . . 109.5
H8E C8D H8F . . 109.5
C6D N1D H1G . . 109.7(10)
C6D N1D H1E . . 108.3(11)
H1G N1D H1E . . 109.5(14)
C6D N1D H1F . . 107.8(9)
H1G N1D H1F . . 109.1(13)
H1E N1D H1F . . 112.5(14)
N1E C6E C7E . . 112.22(10)
N1E C6E H6E . . 109.2
C7E C6E H6E . . 109.2
N1E C6E H6F . . 109.2
C7E C6E H6F . . 109.2
H6E C6E H6F . . 107.9
C6E C7E C8E . . 111.17(13)
C6E C7E H7E . . 109.4
C8E C7E H7E . . 109.4
C6E C7E H7F . . 109.4
C8E C7E H7F . . 109.4
H7E C7E H7F . . 108.0
C7E C8E H8G . . 109.5
C7E C8E H8H . . 109.5
H8G C8E H8H . . 109.5
C7E C8E H8I . . 109.5
H8G C8E H8I . . 109.5
H8H C8E H8I . . 109.5
C6E N1E H1H . . 108.8(10)
C6E N1E H1I . . 110.5(9)
H1H N1E H1I . . 111.7(13)
C6E N1E H1J . . 109.6(9)
H1H N1E H1J . . 106.8(13)
H1I N1E H1J . . 109.4(12)
H1WA O1W H1WB . . 107.7(15)
H2WA O2WA H2WB . . 106.7(19)
H2WA O2WB H2WB . . 96(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1A O2A . 1.2041(14)
C1A O1A . 1.3017(15)
C1A C2A . 1.5007(15)
C2A C5A 2_565 1.3859(15)
C2A C3A . 1.3953(15)
C3A C5A . 1.3923(15)
C3A C4A . 1.5117(16)
C4A O4A . 1.2309(15)
C4A O3A . 1.2665(14)
C5A C2A 2_565 1.3859(15)
C5A H5A . 0.9500
O1A H1A . 1.00(2)
C1B O4B . 1.2504(13)
C1B O3B . 1.2572(14)
C1B C2B . 1.5128(15)
C2B C5B 2_656 1.3933(15)
C2B C3B . 1.3976(15)
C3B C5B . 1.3920(15)
C3B C4B . 1.5142(14)
C4B O2B . 1.2376(14)
C4B O1B . 1.2638(13)
C5B C2B 2_656 1.3933(15)
C5B H5B . 0.9500
C6C N1C . 1.4827(15)
C6C C7C . 1.5024(19)
C6C H6A . 0.9900
C6C H6B . 0.9900
C7C C8C . 1.519(2)
C7C H7A . 0.9900
C7C H7B . 0.9900
C8C H8A . 0.9800
C8C H8B . 0.9800
C8C H8C . 0.9800
N1C H1B . 0.955(12)
N1C H1C . 0.930(12)
N1C H1D . 0.938(11)
C6D N1D . 1.4910(18)
C6D C7D . 1.506(2)
C6D H6C . 0.9900
C6D H6D . 0.9900
C7D C8D . 1.523(2)
C7D H7C . 0.9900
C7D H7D . 0.9900
C8D H8D . 0.9800
C8D H8E . 0.9800
C8D H8F . 0.9800
N1D H1G . 0.948(12)
N1D H1E . 0.978(12)
N1D H1F . 0.977(11)
C6E N1E . 1.4889(16)
C6E C7E . 1.4973(18)
C6E H6E . 0.9900
C6E H6F . 0.9900
C7E C8E . 1.521(2)
C7E H7E . 0.9900
C7E H7F . 0.9900
C8E H8G . 0.9800
C8E H8H . 0.9800
C8E H8I . 0.9800
N1E H1H . 0.979(12)
N1E H1I . 0.952(11)
N1E H1J . 0.970(11)
O1W H1WA . 0.958(19)
O1W H1WB . 0.880(19)
O2WA H2WA . 0.91(2)
O2WA H2WB . 0.84(2)
O2WB H2WA . 1.00(2)
O2WB H2WB . 0.89(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
_geom_hbond_publ_flag
N1C H1C O1W . 0.930(12) 1.930(12) 2.8293(14) 162.2(14) y
N1D H1F O1B . 0.977(11) 1.767(12) 2.7387(14) 172.4(14) y
N1E H1I O4B . 0.952(11) 1.868(11) 2.8197(13) 178.5(14) y
N1C H1B O1B 1_655 0.955(12) 1.921(12) 2.8598(13) 167.2(14) y
N1C H1D O2B 2_656 0.938(11) 1.796(12) 2.7269(13) 171.2(14) y
N1D H1G O3A 2_666 0.948(12) 1.940(12) 2.8725(14) 167.4(15) y
N1D H1E O4A 1_556 0.978(12) 1.786(12) 2.7642(14) 179.3(17) y
N1E H1H O2A 1_556 0.979(12) 1.913(13) 2.8493(14) 159.2(15) y
N1E H1J O3B 2_666 0.970(11) 1.750(11) 2.7170(13) 174.4(13) y
O1W H1WB O3A 2_666 0.880(19) 1.94(2) 2.8107(14) 169.2(17) y
O1W H1WA O3B . 0.958(19) 1.796(19) 2.7421(14) 169.1(16) y
O1A H1A O2WB 1_554 1.00(2) 1.54(2) 2.513(4) 163.1(19) y
O1A H1A O2WA 1_554 1.00(2) 1.62(2) 2.598(5) 168.4(19) y
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_4
_geom_torsion
O2A C1A C2A C5A . 2_565 -60.87(16)
O1A C1A C2A C5A . 2_565 115.26(12)
O2A C1A C2A C3A . . 118.78(14)
O1A C1A C2A C3A . . -65.09(15)
C5A C2A C3A C5A 2_565 . -0.15(18)
C1A C2A C3A C5A . . -179.80(10)
C5A C2A C3A C4A 2_565 . 176.98(10)
C1A C2A C3A C4A . . -2.66(17)
C5A C3A C4A O4A . . 140.12(12)
C2A C3A C4A O4A . . -36.99(17)
C5A C3A C4A O3A . . -39.17(16)
C2A C3A C4A O3A . . 143.72(11)
C2A C3A C5A C2A . 2_565 0.16(18)
C4A C3A C5A C2A . 2_565 -177.05(10)
O4B C1B C2B C5B . 2_656 146.82(10)
O3B C1B C2B C5B . 2_656 -31.29(14)
O4B C1B C2B C3B . . -30.62(15)
O3B C1B C2B C3B . . 151.27(11)
C5B C2B C3B C5B 2_656 . -0.60(17)
C1B C2B C3B C5B . . 176.82(9)
C5B C2B C3B C4B 2_656 . 174.69(9)
C1B C2B C3B C4B . . -7.88(16)
C5B C3B C4B O2B . . -66.68(14)
C2B C3B C4B O2B . . 117.96(12)
C5B C3B C4B O1B . . 109.48(11)
C2B C3B C4B O1B . . -65.87(14)
C2B C3B C5B C2B . 2_656 0.62(17)
C4B C3B C5B C2B . 2_656 -174.96(9)
N1C C6C C7C C8C . . 175.47(16)
N1D C6D C7D C8D . . 176.37(11)
N1E C6E C7E C8E . . 179.07(13)
