#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007181.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.'
'Wallet, J.-C.'
'Habsaoui, A.'
'Gaydou, E. M.'
_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_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          0.0430
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0880
_refine_ls_wR_factor_obs         0.0876
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_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 0.0471(11) 0.0580(12) 0.0421(10) -0.0137(9) 0.0002(8) 0.0040(9)
C2 0.0382(10) 0.0489(11) 0.0596(12) -0.0128(9) 0.0049(9) 0.0000(9)
C3 0.0520(11) 0.0377(10) 0.0461(10) -0.0067(8) 0.0176(9) -0.0020(8)
C4 0.0438(10) 0.0435(10) 0.0325(8) -0.0039(8) 0.0094(7) 0.0017(7)
C5 0.0365(9) 0.0310(8) 0.0343(8) 0.0012(7) 0.0023(7) 0.0001(6)
C6 0.0370(9) 0.0406(9) 0.0349(8) -0.0068(7) 0.0025(7) -0.0010(7)
C7 0.0469(11) 0.0686(14) 0.0360(9) -0.0141(10) 0.0011(8) 0.0107(9)
C8 0.0422(10) 0.0578(12) 0.0362(9) -0.0152(9) -0.0047(7) 0.0100(8)
C9 0.0394(9) 0.0368(9) 0.0319(8) -0.0017(7) 0.0049(7) 0.0013(6)
O10 0.0357(6) 0.0487(7) 0.0289(5) -0.0044(5) 0.0030(4) 0.0071(5)
O11 0.0626(10) 0.1198(15) 0.0321(7) -0.0045(9) 0.0042(6) 0.0045(8)
C12 0.0353(8) 0.0371(9) 0.0269(7) 0.0024(7) 0.0037(6) 0.0029(6)
C13 0.0384(9) 0.0449(10) 0.0310(8) -0.0066(8) 0.0059(7) 0.0088(7)
C14 0.0379(9) 0.0333(8) 0.0257(7) -0.0003(7) -0.0012(6) 0.0051(6)
C15 0.0397(9) 0.0361(9) 0.0308(8) -0.0010(7) -0.0048(7) 0.0007(7)
C16 0.0362(9) 0.0449(10) 0.0296(8) -0.0057(7) 0.0033(6) -0.0001(7)
C17 0.0381(9) 0.0382(9) 0.0269(7) 0.0029(7) -0.0007(6) 0.0050(6)
O18 0.0433(7) 0.0644(9) 0.0263(6) -0.0180(6) -0.0013(5) 0.0141(6)
O19 0.0528(8) 0.0694(10) 0.0366(6) -0.0261(7) -0.0016(6) 0.0156(6)
C20 0.0493(12) 0.0600(14) 0.0593(13) -0.0156(11) 0.0084(10) 0.0045(11)
S21 0.0463(2) 0.0459(2) 0.0289(2) -0.0069(2) -0.0035(2) 0.0100(2)
O22 0.0599(8) 0.0363(7) 0.0428(7) 0.0046(6) 0.0019(6) 0.0111(5)
O23 0.1045(13) 0.0489(8) 0.0336(7) 0.0029(8) 0.0169(7) 0.0024(6)
O24 0.0548(9) 0.1143(14) 0.0453(8) 0.0057(9) 0.0162(7) 0.0043(9)
C25 0.110(2) 0.0450(12) 0.0619(14) 0.0105(14) -0.0069(14) 0.0032(11)
C26 0.113(2) 0.0559(15) 0.067(2) 0.0086(15) -0.022(2) 0.0109(13)
C27 0.073(2) 0.071(2) 0.0480(12) -0.0150(13) -0.0001(11) 0.0010(11)
C28 0.113(2) 0.068(2) 0.0481(13) 0.025(2) 0.0063(13) -0.0062(11)
C29 0.092(2) 0.0527(13) 0.0521(12) 0.0132(13) 0.0081(12) 0.0004(10)
C30 0.0478(11) 0.0453(11) 0.0444(10) -0.0106(9) 0.0062(8) -0.0009(8)
N31 0.0460(10) 0.0468(10) 0.0492(9) -0.0103(8) 0.0081(7) -0.0050(8)
C32 0.156(3) 0.102(2) 0.0528(15) -0.015(2) -0.004(2) 0.009(2)
O33 0.0644(11) 0.0546(10) 0.0953(13) 0.0039(9) 0.0078(9) 0.0064(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_occupancy
_atom_site_type_symbol
C1 1.0356(2) 0.15424(12) 0.90074(14) 0.0497(5) Uani d 1 C
C2 1.1161(2) 0.19027(12) 0.84051(14) 0.0491(5) Uani d 1 C
C3 1.0395(2) 0.20339(10) 0.75329(13) 0.0442(4) Uani d 1 C
C4 0.8885(2) 0.18032(10) 0.72682(12) 0.0396(4) Uani d 1 C
C5 0.8089(2) 0.14351(9) 0.78877(11) 0.0342(3) Uani d 1 C
C6 0.8803(2) 0.13095(10) 0.87656(11) 0.0378(4) Uani d 1 C
C7 0.7862(2) 0.09397(12) 0.93818(12) 0.0510(5) Uani d 1 C
C8 0.6299(2) 0.07191(11) 0.90246(12) 0.0464(5) Uani d 1 C
C9 0.5689(2) 0.08604(10) 0.81560(11) 0.0361(4) Uani d 1 C
O10 0.65774(13) 0.12155(7) 0.75943(7) 0.0379(3) Uani d 1 O
O11 0.8461(2) 0.08226(11) 1.01697(9) 0.0717(5) Uani d 1 O
C12 0.4120(2) 0.06758(9) 0.76751(10) 0.0332(3) Uani d 1 C
C13 0.3702(2) 0.09349(10) 0.67906(11) 0.0380(4) Uani d 1 C
C14 0.2270(2) 0.07632(9) 0.63145(10) 0.0329(3) Uani d 1 C
C15 0.1176(2) 0.03144(9) 0.66723(11) 0.0365(4) Uani d 1 C
C16 0.1547(2) 0.00685(10) 0.75438(11) 0.0370(4) Uani d 1 C
C17 0.3002(2) 0.02516(10) 0.80549(10) 0.0349(4) Uani d 1 C
O18 0.33187(15) 0.00178(8) 0.89134(7) 0.0453(3) Uani d 1 O
O19 0.0598(2) -0.03618(8) 0.79902(8) 0.0537(4) Uani d 1 O
C20 -0.0947(3) -0.05428(15) 0.7561(2) 0.0561(5) Uani d 1 C
S21 0.18388(6) 0.11202(3) 0.52093(3) 0.04118(12) Uani d 1 S
O22 0.2341(2) 0.19090(7) 0.52664(8) 0.0469(3) Uani d 1 O
O23 0.2796(2) 0.07064(8) 0.46562(9) 0.0617(4) Uani d 1 O
O24 0.0169(2) 0.10522(11) 0.49394(10) 0.0706(5) Uani d 1 O
C25 0.4292(4) 0.26414(14) 0.3105(2) 0.0741(8) Uani d 1 C
C26 0.3998(4) 0.2658(2) 0.2181(2) 0.0822(9) Uani d 1 C
C27 0.4318(3) 0.20442(15) 0.16793(15) 0.0650(6) Uani d 1 C
C28 0.4845(4) 0.1406(2) 0.2123(2) 0.0768(8) Uani d 1 C
C29 0.5154(3) 0.13832(14) 0.3050(2) 0.0660(6) Uani d 1 C
C30 0.4861(2) 0.20075(11) 0.35283(13) 0.0458(4) Uani d 1 C
N31 0.5183(2) 0.19901(10) 0.45163(11) 0.0472(4) Uani d 1 N
C32 0.4011(5) 0.2065(2) 0.0654(2) 0.1054(11) Uani d 1 C
O33 0.7091(2) 0.08657(10) 0.52618(13) 0.0718(5) Uani d 1 O
H1 1.075(3) 0.1381(12) 0.9586(15) 0.059 Uiso d 1 H
H2 1.230(3) 0.2048(12) 0.8556(14) 0.058 Uiso d 1 H
H3 1.109(2) 0.2254(11) 0.7115(13) 0.053 Uiso d 1 H
H4 0.837(2) 0.1891(11) 0.6668(14) 0.048 Uiso d 1 H
H8 0.550(2) 0.0455(12) 0.9416(14) 0.056 Uiso d 1 H
H13 0.446(2) 0.1163(11) 0.6497(13) 0.046 Uiso d 1 H
H15 0.006(2) 0.0206(10) 0.6324(13) 0.044 Uiso d 1 H
H18 0.251(3) -0.0270(12) 0.9080(14) 0.055 Uiso d 1 H
H201 -0.157(3) -0.0051(14) 0.7332(15) 0.066 Uiso d 1 H
H202 -0.094(3) -0.0879(13) 0.7018(16) 0.066 Uiso d 1 H
H203 -0.146(3) -0.0794(13) 0.8007(16) 0.066 Uiso d 1 H
H25 0.397(3) 0.3099(16) 0.3503(18) 0.089 Uiso d 1 H
H26 0.364(3) 0.3161(17) 0.1909(19) 0.102 Uiso d 1 H
H28 0.518(3) 0.1005(16) 0.1729(19) 0.091 Uiso d 1 H
H29 0.552(3) 0.0906(15) 0.3348(17) 0.078 Uiso d 1 H
H311 0.589(3) 0.2410(13) 0.4780(14) 0.058 Uiso d 1 H
H312 0.408(3) 0.1976(12) 0.4712(14) 0.058 Uiso d 1 H
H313 0.584(3) 0.1570(13) 0.4682(15) 0.058 Uiso d 1 H
H321 0.4826 0.1811 0.0399 0.120 Uiso d 1 H
H322 0.2941 0.1796 0.0467 0.120 Uiso d 1 H
H323 0.3850 0.2589 0.0421 0.120 Uiso d 1 H
H331 0.695(3) 0.0356(17) 0.5322(18) 0.085 Uiso d 1 H
H332 0.816(4) 0.0911(15) 0.5127(18) 0.085 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_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) ?