#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006653.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_2006653
loop_
_publ_author_name
'Zhang, D.-C.'
'Zhang, T.-Z.'
'Zhang, Y.-Q.'
'Fei, Z.-H.'
'Yu, K.-B.'
_publ_contact_author
;
 Assoc. Prof. De-Chun Zhang
 Department of Chemistry
 Suzhou University
 Suzhou 215006
 The People's Republic of China
;
_publ_section_title
;
 The Hydrated Tosylate of Dimeric
 2'-Hydroxy-4-<i>N</i>-methylstilbazolium
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1649
_journal_page_last               1650
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C28 H28 N2 O2  2+ , 2C7 H7 S O3 - , 2H2 O'
_chemical_formula_structural     'C28 H28 N2 O2  2+,2(C7 H7 S O3 -),2(H2 O)'
_chemical_formula_sum            'C42 H46 N2 O10 S2'
_chemical_formula_weight         802.92
_chemical_melting_point          ?
_chemical_name_systematic
; 1-Methyl-4-(2-(2-hydroxy phenyl)vinyl) pyridium 4-tolylsulfonate
 hydrate Dimer: C14 H14 O2 N2^2+^.(C7 H7 S O3^-^)2. 2(H2 O)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'SHELXL (Sheldrick, 1993)'
_cell_angle_alpha                84.690(10)
_cell_angle_beta                 76.630(10)
_cell_angle_gamma                80.35
_cell_formula_units_Z            1
_cell_length_a                   8.7040(10)
_cell_length_b                   9.1160(10)
_cell_length_c                   12.968(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.88
_cell_measurement_theta_min      3.06
_cell_volume                     985.3(2)
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0099
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3723
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.981
_refine_ls_goodness_of_fit_obs   1.100
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.100
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_obs          0.0378
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1124
_refine_ls_wR_factor_obs         0.0975
_reflns_number_observed          2531
_reflns_number_total             3475
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    cf1158.cif
_[local]_cod_data_source_block   y447
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
-x,-y,-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
S 0.0496(3) 0.0549(3) 0.0539(3) -0.0095(2) -0.0177(2) 0.0059(2)
O(1) 0.0965(14) 0.0897(13) 0.0776(12) -0.0512(11) -0.0255(10) 0.0076(10)
O(2) 0.0589(10) 0.0756(11) 0.0623(10) 0.0039(8) -0.0047(8) 0.0025(8)
O(3) 0.0662(10) 0.0819(11) 0.0697(11) -0.0106(9) -0.0307(8) 0.0240(9)
O(4) 0.0620(9) 0.0523(8) 0.0405(8) -0.0212(7) -0.0245(7) 0.0131(7)
O(5) 0.0571(10) 0.0760(11) 0.0453(9) -0.0131(9) -0.0154(9) 0.0149(8)
N 0.0448(9) 0.0493(9) 0.0292(8) 0.0012(7) -0.0097(7) -0.0034(7)
C(1) 0.075(2) 0.098(2) 0.068(2) -0.022(2) 0.001(2) 0.000(2)
C(2) 0.0447(12) 0.0541(13) 0.0585(14) 0.0010(10) -0.0062(10) -0.0035(10)
C(3) 0.072(2) 0.0632(15) 0.0501(14) -0.0081(12) -0.0108(12) -0.0121(11)
C(4) 0.0655(15) 0.0503(13) 0.0611(15) -0.0156(12) -0.0185(12) -0.0087(11)
C(5) 0.0430(11) 0.0407(10) 0.0519(12) 0.0011(9) -0.0161(9) -0.0024(9)
C(6) 0.0480(12) 0.0561(13) 0.0538(13) -0.0056(10) -0.0205(11) -0.0016(10)
C(7) 0.0439(12) 0.0570(13) 0.071(2) -0.0096(10) -0.0189(11) 0.0011(11)
C(8) 0.0391(10) 0.0388(10) 0.0313(9) -0.0042(8) -0.0088(8) -0.0022(7)
C(9) 0.0475(11) 0.0455(11) 0.0343(10) -0.0028(9) -0.0137(9) 0.0052(9)
C(10) 0.0423(11) 0.0616(13) 0.0387(11) -0.0031(10) -0.0192(9) -0.0012(9)
C(11) 0.0416(11) 0.0600(13) 0.0475(12) -0.0132(10) -0.0162(9) 0.0014(10)
C(12) 0.0456(11) 0.0483(11) 0.0389(10) -0.0100(9) -0.0134(9) 0.0077(9)
C(13) 0.0401(10) 0.0393(10) 0.0281(9) -0.0026(8) -0.0106(7) -0.0024(7)
C(14) 0.0441(11) 0.0359(10) 0.0287(9) -0.0095(8) -0.0129(8) 0.0019(7)
C(15) 0.0399(10) 0.0392(10) 0.0311(9) -0.0136(8) -0.0131(8) 0.0046(7)
C(16) 0.0345(9) 0.0393(9) 0.0304(9) -0.0047(8) -0.0106(7) 0.0033(7)
C(17) 0.0407(11) 0.0473(11) 0.0369(10) -0.0119(9) -0.0110(8) 0.0042(8)
C(18) 0.0446(11) 0.0538(12) 0.0336(10) -0.0083(10) -0.0019(9) 0.0066(9)
C(19) 0.0551(13) 0.0519(12) 0.0418(11) -0.0171(10) -0.0101(10) -0.0056(9)
C(20) 0.0508(12) 0.0530(12) 0.0329(10) -0.0211(10) -0.0032(9) 0.0007(9)
C(21) 0.068(2) 0.078(2) 0.0330(12) 0.0023(15) -0.0119(11) -0.0141(12)
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
S 0.35226(6) 0.29517(6) 0.93054(4) 0.0521(2) Uani d 1 S
O(1) 0.2684(2) 0.1905(2) 0.89905(14) 0.0833(6) Uani d 1 O
O(2) 0.2441(2) 0.4311(2) 0.96810(12) 0.0691(5) Uani d 1 O
O(3) 0.4481(2) 0.2358(2) 1.00588(13) 0.0719(5) Uani d 1 O
O(4) 0.0568(2) -0.3151(2) 0.67967(11) 0.0489(4) Uani d 1 O
O(5) -0.0010(2) 0.5152(2) 0.85767(13) 0.0596(4) Uani d 1 O
N -0.1513(2) 0.1211(2) 0.88472(11) 0.0418(4) Uani d 1 N
C(1) 0.7658(4) 0.5600(5) 0.5386(3) 0.0825(9) Uani d 1 C
C(2) 0.6702(2) 0.4847(2) 0.6352(2) 0.0542(5) Uani d 1 C
C(3) 0.5663(3) 0.3901(3) 0.6266(2) 0.0620(6) Uani d 1 C
C(4) 0.4717(3) 0.3292(3) 0.7151(2) 0.0570(6) Uani d 1 C
C(5) 0.4809(2) 0.3613(2) 0.8154(2) 0.0452(5) Uani d 1 C
C(6) 0.5873(3) 0.4527(2) 0.8252(2) 0.0515(5) Uani d 1 C
C(7) 0.6804(3) 0.5133(3) 0.7359(2) 0.0564(6) Uani d 1 C
C(8) 0.1776(2) -0.2350(2) 0.67447(13) 0.0364(4) Uani d 1 C
C(9) 0.2767(2) -0.2599(2) 0.74661(15) 0.0426(5) Uani d 1 C
C(10) 0.3927(2) -0.1722(2) 0.7396(2) 0.0465(5) Uani d 1 C
C(11) 0.4149(2) -0.0620(2) 0.6597(2) 0.0483(5) Uani d 1 C
C(12) 0.3172(2) -0.0394(2) 0.5869(2) 0.0439(5) Uani d 1 C
C(13) 0.1971(2) -0.1241(2) 0.59332(13) 0.0357(4) Uani d 1 C
C(14) 0.0791(2) -0.0998(2) 0.52247(13) 0.0353(4) Uani d 1 C
C(15) -0.0946(2) -0.0188(2) 0.57186(13) 0.0354(4) Uani d 1 C
C(16) -0.1194(2) 0.0354(2) 0.68094(13) 0.0346(4) Uani d 1 C
C(17) -0.2176(2) -0.0273(2) 0.76734(14) 0.0410(4) Uani d 1 C
C(18) -0.2336(2) 0.0171(2) 0.8677(2) 0.0456(5) Uani d 1 C
C(19) -0.0562(3) 0.1849(2) 0.8036(2) 0.0484(5) Uani d 1 C
C(20) -0.0397(2) 0.1452(2) 0.70210(15) 0.0452(5) Uani d 1 C
C(21) -0.1688(4) 0.1675(3) 0.9939(2) 0.0604(6) Uani d 1 C
H(4O) 0.048(3) -0.364(3) 0.735(2) 0.074(8) Uiso d 1 H
H(5OA) 0.070(4) 0.489(3) 0.887(2) 0.103(12) Uiso d 1 H
H(5OB) -0.080(4) 0.543(4) 0.911(3) 0.106(11) Uiso d 1 H
H(1A) 0.779(4) 0.506(4) 0.484(3) 0.102(12) Uiso d 1 H
H(1B) 0.847(5) 0.591(5) 0.553(3) 0.156(18) Uiso d 1 H
H(1C) 0.704(4) 0.662(4) 0.518(3) 0.130(13) Uiso d 1 H
H(3) 0.562(3) 0.371(3) 0.558(2) 0.078(8) Uiso d 1 H
H(4) 0.409(3) 0.269(2) 0.7082(17) 0.054(6) Uiso d 1 H
H(6) 0.588(2) 0.472(2) 0.8909(17) 0.053(6) Uiso d 1 H
H(7) 0.748(3) 0.578(3) 0.746(2) 0.079(8) Uiso d 1 H
H(9) 0.263(2) -0.338(2) 0.7989(15) 0.041(5) Uiso d 1 H
H(10) 0.458(2) -0.192(2) 0.7887(16) 0.051(6) Uiso d 1 H
H(11) 0.499(3) 0.005(2) 0.6560(16) 0.053(6) Uiso d 1 H
H(12) 0.332(2) 0.035(2) 0.5340(15) 0.043(5) Uiso d 1 H
H(14) 0.070(2) -0.194(2) 0.5005(13) 0.034(5) Uiso d 1 H
H(15) -0.170(2) -0.0821(18) 0.5737(13) 0.027(4) Uiso d 1 H
H(17) -0.278(3) -0.101(2) 0.7565(16) 0.054(6) Uiso d 1 H
H(18) -0.303(3) -0.022(2) 0.9270(18) 0.059(6) Uiso d 1 H
H(19) -0.007(3) 0.258(3) 0.8206(17) 0.061(7) Uiso d 1 H
H(20) 0.025(2) 0.193(2) 0.6505(16) 0.048(6) Uiso d 1 H
H(21A) -0.208(3) 0.093(3) 1.041(2) 0.075(8) Uiso d 1 H
H(21B) -0.077(3) 0.183(3) 1.002(2) 0.081(9) Uiso d 1 H
H(21C) -0.247(3) 0.252(3) 1.007(2) 0.089(9) 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
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'
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
O(1) S O(3) . . 114.88(11) ?
O(1) S O(2) . . 111.63(11) ?
O(3) S O(2) . . 110.82(10) ?
O(1) S C(5) . . 107.90(10) ?
O(3) S C(5) . . 107.72(9) ?
O(2) S C(5) . . 103.08(9) ?
C(19) N C(18) . . 120.3(2) ?
C(19) N C(21) . . 119.8(2) ?
C(18) N C(21) . . 119.9(2) ?
C(3) C(2) C(7) . . 117.8(2) ?
C(3) C(2) C(1) . . 121.7(3) ?
C(7) C(2) C(1) . . 120.5(3) ?
C(2) C(3) C(4) . . 121.5(2) ?
C(3) C(4) C(5) . . 120.0(2) ?
C(6) C(5) C(4) . . 119.0(2) ?
C(6) C(5) S . . 119.6(2) ?
C(4) C(5) S . . 121.3(2) ?
C(7) C(6) C(5) . . 120.2(2) ?
C(6) C(7) C(2) . . 121.5(2) ?
O(4) C(8) C(13) . . 116.65(15) no
O(4) C(8) C(9) . . 122.6(2) no
C(13) C(8) C(9) . . 120.7(2) ?
C(10) C(9) C(8) . . 120.0(2) ?
C(9) C(10) C(11) . . 120.4(2) ?
C(10) C(11) C(12) . . 119.3(2) ?
C(13) C(12) C(11) . . 121.5(2) ?
C(12) C(13) C(8) . . 118.0(2) ?
C(12) C(13) C(14) . . 124.8(2) ?
C(8) C(13) C(14) . . 117.1(2) ?
C(13) C(14) C(15) . 2_556 120.52(15) yes
C(13) C(14) C(15) . . 116.49(14) yes
C(15) C(14) C(15) 2_556 . 90.43(13) yes
C(16) C(15) C(14) . 2_556 117.21(15) yes
C(16) C(15) C(14) . . 116.16(14) yes
C(14) C(15) C(14) 2_556 . 89.57(13) yes
C(17) C(16) C(20) . . 116.3(2) ?
C(17) C(16) C(15) . . 121.4(2) ?
C(20) C(16) C(15) . . 122.2(2) ?
C(18) C(17) C(16) . . 121.2(2) ?
N C(18) C(17) . . 120.4(2) ?
N C(19) C(20) . . 120.8(2) ?
C(19) C(20) C(16) . . 120.9(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
S O(1) . 1.433(2) no
S O(3) . 1.439(2) no
S O(2) . 1.473(2) no
S C(5) . 1.770(2) no
O(4) C(8) . 1.363(2) no
N C(19) . 1.332(3) ?
N C(18) . 1.342(3) ?
N C(21) . 1.482(3) no
C(1) C(2) . 1.511(4) ?
C(2) C(3) . 1.378(3) ?
C(2) C(7) . 1.380(3) ?
C(3) C(4) . 1.379(3) ?
C(4) C(5) . 1.382(3) ?
C(5) C(6) . 1.380(3) ?
C(6) C(7) . 1.378(3) ?
C(8) C(13) . 1.392(2) ?
C(8) C(9) . 1.392(2) ?
C(9) C(10) . 1.372(3) ?
C(10) C(11) . 1.378(3) ?
C(11) C(12) . 1.391(3) ?
C(12) C(13) . 1.383(3) ?
C(13) C(14) . 1.507(2) no
C(14) C(15) 2_556 1.553(2) yes
C(14) C(15) . 1.583(2) yes
C(15) C(16) . 1.498(2) no
C(15) C(14) 2_556 1.553(2) ?
C(16) C(17) . 1.384(2) ?
C(16) C(20) . 1.389(3) ?
C(17) C(18) . 1.368(3) ?
C(19) C(20) . 1.367(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) O(5) 2.571(2) . no
O(1) C(4) 2.667(3) . no
O(2) C(21) 2.992(3) . no
O(3) O(5) 2.534(2) . no
O(3) N 2.568(3) . no
O(3) C(6) 3.006(3) . no
O(4) C(14) 2.680(3) . no
O(4) C(15) 2.715(3) . no
O(1) H-C(18A) 3.396(3) 1_455 no
O(3) H-C(18A) 3.289(3) 1_455 no
O(3) H-C(18) 3.373(3) 1_556 no
O(3) H-C(21) 3.258(3) 1_556 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
O4 H40 O5 1_545 0.81(3) 1.85(3) 2.653(2) 171(3) yes
O5 H50B O2 2_567 0.88(3) 1.86(3) 2.733(2) 171(3) yes
O5 H50A O2 . 0.79(3) 2.01(3) 2.802(3) 177(3) yes
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
C(7) C(2) C(3) C(4) . . 1.9(3)
C(1) C(2) C(3) C(4) . . -175.8(3)
C(2) C(3) C(4) C(5) . . -0.7(4)
C(3) C(4) C(5) C(6) . . -1.0(3)
C(3) C(4) C(5) S . . 175.8(2)
O(1) S C(5) C(6) . . -173.6(2)
O(3) S C(5) C(6) . . -49.0(2)
O(2) S C(5) C(6) . . 68.2(2)
O(1) S C(5) C(4) . . 9.6(2)
O(3) S C(5) C(4) . . 134.2(2)
O(2) S C(5) C(4) . . -108.6(2)
C(4) C(5) C(6) C(7) . . 1.3(3)
S C(5) C(6) C(7) . . -175.5(2)
C(5) C(6) C(7) C(2) . . 0.0(3)
C(3) C(2) C(7) C(6) . . -1.6(3)
C(1) C(2) C(7) C(6) . . 176.1(2)
O(4) C(8) C(9) C(10) . . -177.7(2)
C(13) C(8) C(9) C(10) . . 1.5(3)
C(8) C(9) C(10) C(11) . . -1.8(3)
C(9) C(10) C(11) C(12) . . 0.8(3)
C(10) C(11) C(12) C(13) . . 0.6(3)
C(11) C(12) C(13) C(8) . . -0.9(3)
C(11) C(12) C(13) C(14) . . 175.5(2)
O(4) C(8) C(13) C(12) . . 179.1(2)
C(9) C(8) C(13) C(12) . . -0.2(3)
O(4) C(8) C(13) C(14) . . 2.4(2)
C(9) C(8) C(13) C(14) . . -176.9(2)
C(12) C(13) C(14) C(15) . 2_556 5.2(3)
C(8) C(13) C(14) C(15) . 2_556 -178.4(2)
C(12) C(13) C(14) C(15) . . -102.5(2)
C(8) C(13) C(14) C(15) . . 74.0(2)
C(13) C(14) C(15) C(16) . . 4.4(2)
C(15) C(14) C(15) C(16) 2_556 . -120.4(2)
C(13) C(14) C(15) C(14) . 2_556 124.8(2)
C(15) C(14) C(15) C(14) 2_556 2_556 0.0
C(14) C(15) C(16) C(17) 2_556 . 143.2(2)
C(14) C(15) C(16) C(17) . . -112.7(2)
C(14) C(15) C(16) C(20) 2_556 . -40.1(2)
C(14) C(15) C(16) C(20) . . 63.9(2)
C(20) C(16) C(17) C(18) . . -0.2(3)
C(15) C(16) C(17) C(18) . . 176.6(2)
C(19) N C(18) C(17) . . 1.7(3)
C(21) N C(18) C(17) . . -179.6(2)
C(16) C(17) C(18) N . . -1.3(3)
C(18) N C(19) C(20) . . -0.5(3)
C(21) N C(19) C(20) . . -179.2(2)
N C(19) C(20) C(16) . . -1.1(3)
C(17) C(16) C(20) C(19) . . 1.5(3)
C(15) C(16) C(20) C(19) . . -175.3(2)