#------------------------------------------------------------------------------
#$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007181.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_2007181
loop_
_publ_author_name
'P\`epe, G\'erard'
'Jean-Claude Wallet'
'Amar Habsaoui'
'Emile M. Gaydou'
_publ_section_title
;
 <i>p</i>-Toluidinium 2'-Hydroxy-3'-methoxy-5'-flavonesulfonate Hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              525
_journal_page_last               527
_journal_paper_doi               10.1107/S0108270197015631
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'C7 H10 N + , C16 H11 O7 S - , H2 O'
_chemical_formula_moiety         'C16 H11 O7 S, C7 H10 N, H2 O'
_chemical_formula_sum            'C23 H23 N O8 S'
_chemical_formula_weight         473.48
_chemical_melting_point          252
_chemical_name_systematic
;
 ?
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.14(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5460(10)
_cell_length_b                   17.865(2)
_cell_length_c                   15.044(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     2273.7(5)
_computing_cell_refinement       'Enraf-Nonius (1977) CAD-4 software'
_computing_data_collection       'Enraf-Nonius (1977) CAD-4 software'
_computing_data_reduction        'DATARED (P\`epe, 1979)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5071
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless '
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      1.36(2)
_exptl_crystal_density_method    'flotation in benzene-chloroform'
_exptl_crystal_description       'prismatic needle'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.194
_refine_ls_hydrogen_treatment
;
H atoms refined with U=1.2U~eq~ of the
connected atom, with a length
restraint of 1.00 +- 0.05 \%A.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.194
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_obs          .0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_obs         .0876
_reflns_number_observed          3645
_reflns_number_total             5071
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ln1030.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'P 21/a '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'monoclinic ' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007181
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C1 .0471(11) .0580(12) .0421(10) -.0137(9) .0002(8) .0040(9)
C2 .0382(10) .0489(11) .0596(12) -.0128(9) .0049(9) .0000(9)
C3 .0520(11) .0377(10) .0461(10) -.0067(8) .0176(9) -.0020(8)
C4 .0438(10) .0435(10) .0325(8) -.0039(8) .0094(7) .0017(7)
C5 .0365(9) .0310(8) .0343(8) .0012(7) .0023(7) .0001(6)
C6 .0370(9) .0406(9) .0349(8) -.0068(7) .0025(7) -.0010(7)
C7 .0469(11) .0686(14) .0360(9) -.0141(10) .0011(8) .0107(9)
C8 .0422(10) .0578(12) .0362(9) -.0152(9) -.0047(7) .0100(8)
C9 .0394(9) .0368(9) .0319(8) -.0017(7) .0049(7) .0013(6)
O10 .0357(6) .0487(7) .0289(5) -.0044(5) .0030(4) .0071(5)
O11 .0626(10) .1198(15) .0321(7) -.0045(9) .0042(6) .0045(8)
C12 .0353(8) .0371(9) .0269(7) .0024(7) .0037(6) .0029(6)
C13 .0384(9) .0449(10) .0310(8) -.0066(8) .0059(7) .0088(7)
C14 .0379(9) .0333(8) .0257(7) -.0003(7) -.0012(6) .0051(6)
C15 .0397(9) .0361(9) .0308(8) -.0010(7) -.0048(7) .0007(7)
C16 .0362(9) .0449(10) .0296(8) -.0057(7) .0033(6) -.0001(7)
C17 .0381(9) .0382(9) .0269(7) .0029(7) -.0007(6) .0050(6)
O18 .0433(7) .0644(9) .0263(6) -.0180(6) -.0013(5) .0141(6)
O19 .0528(8) .0694(10) .0366(6) -.0261(7) -.0016(6) .0156(6)
C20 .0493(12) .0600(14) .0593(13) -.0156(11) .0084(10) .0045(11)
S21 .0463(2) .0459(2) .0289(2) -.0069(2) -.0035(2) .0100(2)
O22 .0599(8) .0363(7) .0428(7) .0046(6) .0019(6) .0111(5)
O23 .1045(13) .0489(8) .0336(7) .0029(8) .0169(7) .0024(6)
O24 .0548(9) .1143(14) .0453(8) .0057(9) .0162(7) .0043(9)
C25 .110(2) .0450(12) .0619(14) .0105(14) -.0069(14) .0032(11)
C26 .113(2) .0559(15) .067(2) .0086(15) -.022(2) .0109(13)
C27 .073(2) .071(2) .0480(12) -.0150(13) -.0001(11) .0010(11)
C28 .113(2) .068(2) .0481(13) .025(2) .0063(13) -.0062(11)
C29 .092(2) .0527(13) .0521(12) .0132(13) .0081(12) .0004(10)
C30 .0478(11) .0453(11) .0444(10) -.0106(9) .0062(8) -.0009(8)
N31 .0460(10) .0468(10) .0492(9) -.0103(8) .0081(7) -.0050(8)
C32 .156(3) .102(2) .0528(15) -.015(2) -.004(2) .009(2)
O33 .0644(11) .0546(10) .0953(13) .0039(9) .0078(9) .0064(9)
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_disorder_group
_atom_site_type_symbol
C1 1.0356(2) .15424(12) .90074(14) .0497(5) Uani d . 1 . C
C2 1.1161(2) .19027(12) .84051(14) .0491(5) Uani d . 1 . C
C3 1.0395(2) .20339(10) .75329(13) .0442(4) Uani d . 1 . C
C4 .8885(2) .18032(10) .72682(12) .0396(4) Uani d . 1 . C
C5 .8089(2) .14351(9) .78877(11) .0342(3) Uani d . 1 . C
C6 .8803(2) .13095(10) .87656(11) .0378(4) Uani d . 1 . C
C7 .7862(2) .09397(12) .93818(12) .0510(5) Uani d . 1 . C
C8 .6299(2) .07191(11) .90246(12) .0464(5) Uani d . 1 . C
C9 .5689(2) .08604(10) .81560(11) .0361(4) Uani d . 1 . C
O10 .65774(13) .12155(7) .75943(7) .0379(3) Uani d . 1 . O
O11 .8461(2) .08226(11) 1.01697(9) .0717(5) Uani d . 1 . O
C12 .4120(2) .06758(9) .76751(10) .0332(3) Uani d . 1 . C
C13 .3702(2) .09349(10) .67906(11) .0380(4) Uani d . 1 . C
C14 .2270(2) .07632(9) .63145(10) .0329(3) Uani d . 1 . C
C15 .1176(2) .03144(9) .66723(11) .0365(4) Uani d . 1 . C
C16 .1547(2) .00685(10) .75438(11) .0370(4) Uani d . 1 . C
C17 .3002(2) .02516(10) .80549(10) .0349(4) Uani d . 1 . C
O18 .33187(15) .00178(8) .89134(7) .0453(3) Uani d . 1 . O
O19 .0598(2) -.03618(8) .79902(8) .0537(4) Uani d . 1 . O
C20 -.0947(3) -.05428(15) .7561(2) .0561(5) Uani d . 1 . C
S21 .18388(6) .11202(3) .52093(3) .04118(12) Uani d . 1 . S
O22 .2341(2) .19090(7) .52664(8) .0469(3) Uani d . 1 . O
O23 .2796(2) .07064(8) .46562(9) .0617(4) Uani d . 1 . O
O24 .0169(2) .10522(11) .49394(10) .0706(5) Uani d . 1 . O
C25 .4292(4) .26414(14) .3105(2) .0741(8) Uani d . 1 . C
C26 .3998(4) .2658(2) .2181(2) .0822(9) Uani d . 1 . C
C27 .4318(3) .20442(15) .16793(15) .0650(6) Uani d . 1 . C
C28 .4845(4) .1406(2) .2123(2) .0768(8) Uani d . 1 . C
C29 .5154(3) .13832(14) .3050(2) .0660(6) Uani d . 1 . C
C30 .4861(2) .20075(11) .35283(13) .0458(4) Uani d . 1 . C
N31 .5183(2) .19901(10) .45163(11) .0472(4) Uani d . 1 . N
C32 .4011(5) .2065(2) .0654(2) .1054(11) Uani d . 1 . C
O33 .7091(2) .08657(10) .52618(13) .0718(5) Uani d . 1 . O
H1 1.075(3) .1381(12) .9586(15) .059 Uiso d . 1 . H
H2 1.230(3) .2048(12) .8556(14) .058 Uiso d . 1 . H
H3 1.109(2) .2254(11) .7115(13) .053 Uiso d . 1 . H
H4 .837(2) .1891(11) .6668(14) .048 Uiso d . 1 . H
H8 .550(2) .0455(12) .9416(14) .056 Uiso d . 1 . H
H13 .446(2) .1163(11) .6497(13) .046 Uiso d . 1 . H
H15 .006(2) .0206(10) .6324(13) .044 Uiso d . 1 . H
H18 .251(3) -.0270(12) .9080(14) .055 Uiso d . 1 . H
H201 -.157(3) -.0051(14) .7332(15) .066 Uiso d . 1 . H
H202 -.094(3) -.0879(13) .7018(16) .066 Uiso d . 1 . H
H203 -.146(3) -.0794(13) .8007(16) .066 Uiso d . 1 . H
H25 .397(3) .3099(16) .3503(18) .089 Uiso d . 1 . H
H26 .364(3) .3161(17) .1909(19) .102 Uiso d . 1 . H
H28 .518(3) .1005(16) .1729(19) .091 Uiso d . 1 . H
H29 .552(3) .0906(15) .3348(17) .078 Uiso d . 1 . H
H311 .589(3) .2410(13) .4780(14) .058 Uiso d . 1 . H
H312 .408(3) .1976(12) .4712(14) .058 Uiso d . 1 . H
H313 .584(3) .1570(13) .4682(15) .058 Uiso d . 1 . H
H321 .4826 .1811 .0399 .120 Uiso d . 1 . H
H322 .2941 .1796 .0467 .120 Uiso d . 1 . H
H323 .3850 .2589 .0421 .120 Uiso d . 1 . H
H331 .695(3) .0356(17) .5322(18) .085 Uiso d . 1 . H
H332 .816(4) .0911(15) .5127(18) .085 Uiso d . 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 2 1
-1 2 6
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
C2 C1 C6 121.1(2) ?
C1 C2 C3 119.0(2) ?
C4 C3 C2 121.5(2) ?
C3 C4 C5 118.7(2) ?
O10 C5 C4 116.70(14) ?
O10 C5 C6 121.93(15) ?
C4 C5 C6 121.4(2) ?
C1 C6 C5 118.3(2) ?
C1 C6 C7 123.9(2) ?
C5 C6 C7 117.8(2) ?
O11 C7 C8 123.6(2) y
O11 C7 C6 119.3(2) y
C8 C7 C6 117.1(2) ?
C9 C8 C7 121.5(2) ?
C8 C9 O10 120.5(2) ?
C8 C9 C12 129.1(2) ?
O10 C9 C12 110.34(13) ?
C5 O10 C9 121.12(12) y
C13 C12 C17 117.84(15) ?
C13 C12 C9 118.95(15) ?
C17 C12 C9 123.20(14) ?
C14 C13 C12 120.8(2) ?
C13 C14 C15 121.82(14) ?
C13 C14 S21 117.69(13) ?
C15 C14 S21 120.48(12) ?
C16 C15 C14 118.3(2) ?
O19 C16 C15 125.25(15) ?
O19 C16 C17 113.86(14) ?
C15 C16 C17 120.9(2) ?
O18 C17 C16 119.6(2) ?
O18 C17 C12 120.10(10) ?
C16 C17 C12 120.30(10) ?
C16 O19 C20 118.94(15) ?
O24 S21 O23 114.50(10) y
O24 S21 O22 111.60(10) y
O23 S21 O22 109.80(10) y
O24 S21 C14 107.60(10) y
O23 S21 C14 107.20(10) y
O22 S21 C14 105.70(10) y
C30 C25 C26 119.6(2) ?
C25 C26 C27 120.9(2) ?
C28 C27 C26 118.2(2) ?
C28 C27 C32 120.8(3) ?
C26 C27 C32 120.9(3) ?
C27 C28 C29 121.4(2) ?
C30 C29 C28 118.9(2) ?
C25 C30 C29 120.9(2) ?
C25 C30 N31 119.7(2) ?
C29 C30 N31 119.4(2) ?
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
C1 C2 . 1.373(3) ?
C1 C6 . 1.389(3) ?
C2 C3 . 1.401(3) ?
C3 C4 . 1.359(3) ?
C4 C5 . 1.394(2) ?
C5 O10 . 1.363(2) ?
C5 C6 . 1.392(2) y
C6 C7 . 1.468(2) y
C7 O11 . 1.241(2) y
C7 C8 . 1.423(3) y
C8 C9 . 1.360(2) y
C9 O10 . 1.370(2) y
C9 C12 . 1.468(2) ?
C12 C13 . 1.406(2) ?
C12 C17 . 1.403(2) ?
C13 C14 . 1.363(2) ?
C14 C15 . 1.396(2) ?
C14 S21 . 1.770(2) y
C15 C16 . 1.376(2) ?
C16 O19 . 1.362(2) y
C16 C17 . 1.405(2) ?
C17 O18 . 1.348(2) y
O19 C20 . 1.423(2) y
S21 O24 . 1.432(2) y
S21 O23 . 1.450(2) y
S21 O22 . 1.4720(10) y
C25 C30 . 1.355(3) ?
C25 C26 . 1.377(4) ?
C26 C27 . 1.381(4) ?
C27 C28 . 1.365(4) ?
C27 C32 . 1.528(3) ?
C28 C29 . 1.382(3) ?
C29 C30 . 1.370(3) ?
C30 N31 . 1.473(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
O18 H18 O11 3_657 0.92(2) 1.79(2) 2.658(3) 155(3)
N31 H311 O22 2_555 1.01(2) 1.82(2) 2.820(3) 174(3)
N31 H312 O22 1_555 1.03(2) 1.81(2) 2.823(3) 169(3)
N31 H313 O33 1_555 0.95(2) 1.80(2) 2.726(3) 166(3)
O33 H331 O23 3_656 0.92(2) 1.91(2) 2.812(3) 165(3)
O33 H332 O24 1_655 0.97(2) 1.80(2) 2.762(3) 176(3)
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
C6 C1 C2 C3 -0.1(3) ?
C1 C2 C3 C4 -1.0(3) ?
C2 C3 C4 C5 0.7(3) ?
C3 C4 C5 O10 179.8(2) ?
C3 C4 C5 C6 0.7(3) ?
C2 C1 C6 C5 1.4(3) ?
C2 C1 C6 C7 -178.3(2) ?
O10 C5 C6 C1 179.2(2) ?
C4 C5 C6 C1 -1.8(3) ?
O10 C5 C6 C7 -1.0(3) ?
C4 C5 C6 C7 178.0(2) ?
C1 C6 C7 O11 0.1(3) ?
C5 C6 C7 O11 -179.7(2) ?
C1 C6 C7 C8 -178.5(2) ?
C5 C6 C7 C8 1.7(3) ?
O11 C7 C8 C9 179.9(2) ?
C6 C7 C8 C9 -1.5(3) ?
C7 C8 C9 O10 0.7(3) ?
C7 C8 C9 C12 179.9(2) ?
C4 C5 O10 C9 -179.0(2) ?
C6 C5 O10 C9 0.1(2) ?
C8 C9 O10 C5 0.1(3) ?
C12 C9 O10 C5 -179.28(14) ?
C8 C9 C12 C13 174.8(2) y
O10 C9 C12 C13 -6.0(2) y
C8 C9 C12 C17 -5.1(3) y
O10 C9 C12 C17 174.2(2) y
C17 C12 C13 C14 -1.5(3) ?
C9 C12 C13 C14 178.7(2) ?
C12 C13 C14 C15 -1.3(3) ?
C12 C13 C14 S21 179.46(14) ?
C13 C14 C15 C16 2.7(3) ?
S21 C14 C15 C16 -178.12(13) ?
C14 C15 C16 O19 179.0(2) ?
C14 C15 C16 C17 -1.3(3) ?
O19 C16 C17 O18 -1.7(2) ?
C15 C16 C17 O18 178.5(2) ?
O19 C16 C17 C12 178.3(2) ?
C15 C16 C17 C12 -1.5(3) ?
C13 C12 C17 O18 -177.1(2) ?
C9 C12 C17 O18 2.7(3) ?
C13 C12 C17 C16 2.8(2) ?
C9 C12 C17 C16 -177.3(2) ?
C15 C16 O19 C20 -4.2(3) ?
C17 C16 O19 C20 176.0(2) y
C13 C14 S21 O24 -164.2(2) y
C15 C14 S21 O24 16.6(2) y
C13 C14 S21 O23 72.2(2) y
C15 C14 S21 O23 -107.1(2) y
C13 C14 S21 O22 -44.9(2) y
C15 C14 S21 O22 135.90(10) y
C30 C25 C26 C27 -1.9(5) ?
C25 C26 C27 C28 3.8(5) ?
C25 C26 C27 C32 -179.3(3) ?
C26 C27 C28 C29 -4.2(5) ?
C32 C27 C28 C29 178.8(3) ?
C27 C28 C29 C30 2.7(4) ?
C26 C25 C30 C29 0.2(4) ?
C26 C25 C30 N31 179.7(2) ?
C28 C29 C30 C25 -0.6(4) ?
C28 C29 C30 N31 179.9(2) ?