#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008230.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_2008230
loop_
_publ_author_name
'\"Ozt\"urk, S.'
'I\,sik, \,S.'
'Fun, H.-K.'
'Kendi, E.'
'Agar, E.'
'\,Sa\,smaz, S.'
'\.Ibrahim, A. R.'
_publ_section_title
;
 4-(Phenothiazin-10-yl)benzene-1,2-dicarbonitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              395
_journal_page_last               397
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C20 H11 N3 S'
_chemical_formula_sum            'C20 H11 N3 S'
_chemical_formula_weight         325.38
_chemical_melting_point          .199E-197
_chemical_name_systematic
;
1,2-dicyano-4-thiodiphenylaminobenzene
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.0107(3)
_cell_angle_beta                 103.9650(10)
_cell_angle_gamma                90.0089(11)
_cell_formula_units_Z            8
_cell_length_a                   16.5433(4)
_cell_length_b                   16.4583(5)
_cell_length_c                   12.3847(2)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      1.5
_cell_volume                     3272.37(14)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL, PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area-detector diffractometer
;
_diffrn_measurement_method       '\w 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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17082
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  '0.950 (effective values, see text)'
_exptl_absorpt_correction_T_min  0.158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.72
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0111(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         5739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_obs          0.0360
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0949
_refine_ls_wR_factor_obs         0.0856
_reflns_number_observed          4471
_reflns_number_total             5739
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    cf1257.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_original_cell_volume        3272.36(14)
_cod_database_code               2008230
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_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
S1A 0.0684(3) 0.0626(3) 0.0777(4) 0.0162(2) 0.0321(3) 0.0251(3)
N1A 0.141(2) 0.0863(14) 0.0582(11) -0.0030(13) 0.0462(12) -0.0093(10)
N2A 0.0591(11) 0.108(2) 0.0823(13) 0.0104(10) 0.0240(9) -0.0103(11)
N3A 0.0426(7) 0.0727(10) 0.0384(7) 0.0026(7) 0.0126(6) 0.0024(7)
C1A 0.0596(11) 0.0486(10) 0.0401(9) -0.0087(8) 0.0170(8) -0.0007(7)
C2A 0.0481(9) 0.0484(10) 0.0447(9) -0.0049(8) 0.0168(7) 0.0049(7)
C3A 0.0450(9) 0.0583(11) 0.0370(9) -0.0026(8) 0.0102(7) 0.0058(8)
C4A 0.0438(9) 0.0489(10) 0.0403(9) -0.0042(7) 0.0133(7) 0.0055(7)
C5A 0.0436(9) 0.0596(11) 0.0460(10) -0.0003(8) 0.0087(8) 0.0033(8)
C6A 0.0554(11) 0.0593(11) 0.0414(10) -0.0070(9) 0.0042(8) 0.0034(8)
C7A 0.0804(13) 0.0588(12) 0.0460(11) -0.0083(10) 0.0205(9) 0.0000(9)
C8A 0.0532(11) 0.0689(12) 0.0502(10) -0.0016(9) 0.0191(8) -0.0036(9)
C9A 0.0467(9) 0.0688(12) 0.0391(9) 0.0092(9) 0.0137(7) -0.0018(8)
C10A 0.0556(11) 0.0858(15) 0.0530(12) -0.0023(10) 0.0127(9) -0.0055(11)
C11A 0.0620(13) 0.107(2) 0.0597(14) 0.0059(13) 0.0027(11) -0.0247(13)
C12A 0.076(2) 0.113(2) 0.0478(13) 0.0314(15) -0.0027(11) -0.0172(13)
C13A 0.085(2) 0.093(2) 0.0428(11) 0.0361(14) 0.0187(11) 0.0074(11)
C14A 0.0600(10) 0.0649(12) 0.0442(10) 0.0202(9) 0.0210(8) 0.0029(8)
C15A 0.0509(9) 0.0449(10) 0.0546(10) 0.0038(8) 0.0200(8) 0.0010(8)
C16A 0.0536(11) 0.0576(11) 0.0715(13) -0.0017(9) 0.0273(10) 0.0020(10)
C17A 0.0478(11) 0.0652(13) 0.0808(14) 0.0053(9) 0.0197(10) -0.0036(11)
C18A 0.0551(11) 0.0542(11) 0.0635(12) 0.0126(9) 0.0067(9) -0.0005(9)
C19A 0.0558(11) 0.0504(11) 0.0530(11) 0.0019(8) 0.0133(8) 0.0042(8)
C20A 0.0438(9) 0.0496(10) 0.0455(9) 0.0023(7) 0.0143(7) -0.0001(7)
S1B 0.0815(4) 0.0618(3) 0.0770(4) -0.0085(3) 0.0303(3) 0.0129(3)
N1B 0.0951(14) 0.120(2) 0.0716(13) -0.0108(12) 0.0316(11) -0.0348(12)
N2B 0.0623(11) 0.0852(13) 0.0858(13) 0.0135(10) 0.0204(9) -0.0094(10)
N3B 0.0454(7) 0.0602(9) 0.0441(8) 0.0054(7) 0.0143(6) 0.0023(7)
C1B 0.0568(10) 0.0475(10) 0.0458(10) -0.0091(8) 0.0159(8) -0.0044(8)
C2B 0.0474(9) 0.0412(9) 0.0483(9) -0.0043(7) 0.0153(7) 0.0001(7)
C3B 0.0476(9) 0.0484(10) 0.0409(9) 0.0007(8) 0.0098(7) 0.0032(7)
C4B 0.0439(9) 0.0422(9) 0.0460(9) -0.0043(7) 0.0148(7) 0.0044(7)
C5B 0.0426(9) 0.0534(11) 0.0521(11) -0.0017(8) 0.0096(8) 0.0027(8)
C6B 0.0551(10) 0.0565(11) 0.0458(10) -0.0086(9) 0.0053(8) 0.0007(8)
C7B 0.0663(12) 0.0694(13) 0.0543(11) -0.0084(10) 0.0150(9) -0.0108(10)
C8B 0.0556(11) 0.0572(11) 0.0524(10) -0.0013(9) 0.0174(8) -0.0050(8)
C9B 0.0525(10) 0.0501(10) 0.0461(10) 0.0091(8) 0.0137(8) -0.0034(8)
C10B 0.0520(11) 0.0590(12) 0.0625(12) 0.0069(9) 0.0149(9) -0.0074(10)
C11B 0.0579(12) 0.0783(15) 0.0721(15) 0.0142(11) 0.0028(11) -0.0259(12)
C12B 0.084(2) 0.092(2) 0.0488(13) 0.0344(14) 0.0071(12) -0.0146(11)
C13B 0.088(2) 0.0731(14) 0.0503(12) 0.0273(12) 0.0253(11) 0.0041(10)
C14B 0.0663(11) 0.0513(10) 0.0492(10) 0.0127(9) 0.0208(9) 0.0009(8)
C15B 0.0550(10) 0.0560(11) 0.0591(11) -0.0052(8) 0.0209(8) -0.0059(9)
C16B 0.0559(12) 0.092(2) 0.0794(15) -0.0079(12) 0.0324(11) -0.0077(13)
C17B 0.0509(12) 0.100(2) 0.094(2) 0.0150(12) 0.0214(12) -0.0094(14)
C18B 0.0655(13) 0.075(2) 0.084(2) 0.0193(12) 0.0129(12) 0.0027(12)
C19B 0.0557(11) 0.0616(12) 0.0682(13) 0.0055(10) 0.0162(9) 0.0069(10)
C20B 0.0441(9) 0.0521(10) 0.0524(10) -0.0007(8) 0.0152(7) -0.0030(8)
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
S1A 0.89758(3) 0.33002(3) 0.87827(5) 0.0671(2) Uani d 1 S
N1A 1.06475(14) 0.29512(13) 0.2599(2) 0.0914(6) Uani d 1 N
N2A 1.22147(11) 0.28883(13) 0.5511(2) 0.0818(5) Uani d 1 N
N3A 0.95163(8) 0.43898(9) 0.71764(11) 0.0508(4) Uani d 1 N
C1A 1.01831(11) 0.35003(10) 0.43091(13) 0.0486(4) Uani d 1 C
C2A 1.07471(10) 0.34827(10) 0.53520(13) 0.0461(4) Uani d 1 C
C3A 1.05290(10) 0.37792(11) 0.62915(14) 0.0467(4) Uani d 1 C
C4A 0.97348(9) 0.40969(10) 0.62234(13) 0.0438(4) Uani d 1 C
C5A 0.91732(11) 0.41046(11) 0.51771(14) 0.0501(4) Uani d 1 C
C6A 0.93930(11) 0.38106(11) 0.42468(15) 0.0533(4) Uani d 1 C
C7A 1.04288(13) 0.31942(12) 0.3344(2) 0.0609(5) Uani d 1 C
C8A 1.15666(12) 0.31500(12) 0.54533(15) 0.0563(5) Uani d 1 C
C9A 1.00995(10) 0.43509(11) 0.82407(13) 0.0509(4) Uani d 1 C
C10A 1.08276(12) 0.48040(14) 0.8466(2) 0.0648(5) Uani d 1 C
C11A 1.13957(14) 0.4732(2) 0.9477(2) 0.0784(7) Uani d 1 C
C12A 1.1227(2) 0.4228(2) 1.0286(2) 0.0818(7) Uani d 1 C
C13A 1.0487(2) 0.3802(2) 1.0090(2) 0.0732(6) Uani d 1 C
C14A 0.99200(11) 0.38519(11) 0.90616(14) 0.0550(5) Uani d 1 C
C15A 0.83348(10) 0.40145(10) 0.79209(14) 0.0489(4) Uani d 1 C
C16A 0.75064(12) 0.41045(12) 0.7967(2) 0.0588(5) Uani d 1 C
C17A 0.70074(12) 0.46604(13) 0.7299(2) 0.0639(5) Uani d 1 C
C18A 0.73283(12) 0.51508(12) 0.6604(2) 0.0589(5) Uani d 1 C
C19A 0.81594(11) 0.50837(11) 0.6573(2) 0.0531(4) Uani d 1 C
C20A 0.86586(10) 0.44968(10) 0.72065(13) 0.0457(4) Uani d 1 C
S1B 0.41294(4) 0.60240(3) 0.57653(5) 0.0715(2) Uani d 1 S
N1B 0.61749(13) 0.52310(14) -0.0001(2) 0.0938(6) Uani d 1 N
N2B 0.75912(11) 0.50299(12) 0.3134(2) 0.0773(5) Uani d 1 N
N3B 0.49541(8) 0.69835(9) 0.43260(11) 0.0493(3) Uani d 1 N
C1B 0.56844(11) 0.58386(10) 0.16581(14) 0.0494(4) Uani d 1 C
C2B 0.61916(10) 0.58078(10) 0.27423(13) 0.0450(4) Uani d 1 C
C3B 0.59476(10) 0.61799(10) 0.36164(14) 0.0458(4) Uani d 1 C
C4B 0.51873(10) 0.65950(10) 0.34383(13) 0.0434(4) Uani d 1 C
C5B 0.46815(11) 0.66126(11) 0.23584(15) 0.0497(4) Uani d 1 C
C6B 0.49248(11) 0.62413(11) 0.1490(2) 0.0537(4) Uani d 1 C
C7B 0.59573(12) 0.54926(13) 0.0740(2) 0.0633(5) Uani d 1 C
C8B 0.69761(12) 0.53803(12) 0.29592(15) 0.0543(4) Uani d 1 C
C9B 0.54517(10) 0.69001(10) 0.54422(14) 0.0492(4) Uani d 1 C
C10B 0.62171(11) 0.72803(12) 0.5784(2) 0.0576(5) Uani d 1 C
C11B 0.66764(14) 0.71864(15) 0.6871(2) 0.0716(6) Uani d 1 C
C12B 0.6372(2) 0.6726(2) 0.7612(2) 0.0761(7) Uani d 1 C
C13B 0.5605(2) 0.63640(14) 0.7291(2) 0.0689(6) Uani d 1 C
C14B 0.51353(11) 0.64483(11) 0.61990(14) 0.0544(4) Uani d 1 C
C15B 0.36560(11) 0.68289(11) 0.4894(2) 0.0555(4) Uani d 1 C
C16B 0.28397(13) 0.7069(2) 0.4851(2) 0.0730(6) Uani d 1 C
C17B 0.24834(14) 0.7689(2) 0.4163(2) 0.0810(7) Uani d 1 C
C18B 0.29334(14) 0.8099(2) 0.3535(2) 0.0756(6) Uani d 1 C
C19B 0.37522(12) 0.78817(13) 0.3586(2) 0.0616(5) Uani d 1 C
C20B 0.41074(10) 0.72338(11) 0.42468(14) 0.0489(4) Uani d 1 C
H3A 1.0923(11) 0.3757(10) 0.6969(15) 0.053(5) Uiso d 1 H
H5A 0.8642(11) 0.4300(11) 0.5092(15) 0.060(5) Uiso d 1 H
H6A 0.8994(11) 0.3834(11) 0.3545(16) 0.062(5) Uiso d 1 H
H10A 1.0923(12) 0.5147(13) 0.7898(17) 0.074(6) Uiso d 1 H
H11A 1.1913(15) 0.5048(14) 0.9623(19) 0.095(8) Uiso d 1 H
H12A 1.1621(14) 0.4178(14) 1.0993(19) 0.088(7) Uiso d 1 H
H13A 1.0325(12) 0.3446(13) 1.0611(18) 0.076(6) Uiso d 1 H
H16A 0.7304(12) 0.3787(13) 0.8455(16) 0.071(6) Uiso d 1 H
H17A 0.6407(12) 0.4710(12) 0.7322(15) 0.072(6) Uiso d 1 H
H18A 0.6996(12) 0.5557(13) 0.6137(16) 0.073(6) Uiso d 1 H
H19A 0.8394(11) 0.5426(11) 0.6108(15) 0.061(5) Uiso d 1 H
H3B 0.6305(10) 0.6150(10) 0.4344(14) 0.052(5) Uiso d 1 H
H5B 0.4171(10) 0.6871(10) 0.2218(13) 0.047(5) Uiso d 1 H
H6B 0.4556(11) 0.6264(11) 0.0750(15) 0.060(5) Uiso d 1 H
H10B 0.6418(11) 0.7603(11) 0.5260(15) 0.057(5) Uiso d 1 H
H11B 0.7211(13) 0.7434(12) 0.7080(16) 0.072(6) Uiso d 1 H
H12B 0.6691(13) 0.6659(12) 0.8350(18) 0.075(6) Uiso d 1 H
H13B 0.5381(13) 0.6024(13) 0.7779(18) 0.080(7) Uiso d 1 H
H16B 0.2553(13) 0.6772(13) 0.5314(18) 0.084(7) Uiso d 1 H
H17B 0.1908(15) 0.7832(14) 0.4107(18) 0.096(7) Uiso d 1 H
H18B 0.2696(13) 0.8546(14) 0.3053(18) 0.085(7) Uiso d 1 H
H19B 0.4084(12) 0.8172(12) 0.3175(17) 0.074(6) 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'
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
_geom_angle_publ_flag
C15A S1A C14A 98.63(8) yes
C4A N3A C9A 120.37(13) yes
C4A N3A C20A 121.37(13) yes
C9A N3A C20A 115.48(12) ?
C6A C1A C2A 117.9(2) ?
C6A C1A C7A 122.1(2) ?
C2A C1A C7A 119.9(2) ?
C3A C2A C1A 121.1(2) ?
C3A C2A C8A 119.4(2) ?
C1A C2A C8A 119.51(15) ?
C2A C3A C4A 120.8(2) ?
C3A C4A C5A 117.6(2) ?
C3A C4A N3A 120.53(14) ?
C5A C4A N3A 121.87(15) ?
C6A C5A C4A 121.4(2) ?
C5A C6A C1A 121.2(2) ?
N1A C7A C1A 177.9(2) ?
N2A C8A C2A 178.6(2) ?
C10A C9A C14A 119.9(2) ?
C10A C9A N3A 121.3(2) ?
C14A C9A N3A 118.8(2) ?
C11A C10A C9A 120.4(2) ?
C10A C11A C12A 119.9(2) ?
C13A C12A C11A 120.3(2) ?
C12A C13A C14A 120.3(2) ?
C13A C14A C9A 119.2(2) ?
C13A C14A S1A 121.2(2) ?
C9A C14A S1A 119.61(14) ?
C20A C15A C16A 120.0(2) ?
C20A C15A S1A 119.96(12) ?
C16A C15A S1A 120.04(14) ?
C17A C16A C15A 120.1(2) ?
C16A C17A C18A 120.2(2) ?
C17A C18A C19A 120.3(2) ?
C20A C19A C18A 119.9(2) ?
C19A C20A C15A 119.4(2) ?
C19A C20A N3A 121.8(2) ?
C15A C20A N3A 118.74(14) ?
C14B S1B C15B 97.79(8) yes
C4B N3B C9B 120.58(13) yes
C4B N3B C20B 121.56(13) yes
C9B N3B C20B 114.54(13) ?
C6B C1B C2B 118.1(2) ?
C6B C1B C7B 121.0(2) ?
C2B C1B C7B 120.9(2) ?
C3B C2B C1B 120.8(2) ?
C3B C2B C8B 119.2(2) ?
C1B C2B C8B 119.95(15) ?
C2B C3B C4B 120.8(2) ?
C5B C4B C3B 117.9(2) ?
C5B C4B N3B 121.75(15) ?
C3B C4B N3B 120.31(14) ?
C6B C5B C4B 121.2(2) ?
C5B C6B C1B 121.1(2) ?
N1B C7B C1B 178.7(2) ?
N2B C8B C2B 178.9(2) ?
C10B C9B C14B 120.0(2) ?
C10B C9B N3B 121.4(2) ?
C14B C9B N3B 118.5(2) ?
C9B C10B C11B 119.6(2) ?
C12B C11B C10B 120.4(2) ?
C13B C12B C11B 120.5(2) ?
C12B C13B C14B 119.8(2) ?
C9B C14B C13B 119.6(2) ?
C9B C14B S1B 119.09(13) ?
C13B C14B S1B 121.3(2) ?
C20B C15B C16B 119.5(2) ?
C20B C15B S1B 119.38(13) ?
C16B C15B S1B 121.2(2) ?
C17B C16B C15B 120.1(2) ?
C16B C17B C18B 120.5(2) ?
C17B C18B C19B 120.2(2) ?
C20B C19B C18B 119.7(2) ?
C19B C20B C15B 119.9(2) ?
C19B C20B N3B 121.8(2) ?
C15B C20B N3B 118.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1A C15A 1.761(2) yes
S1A C14A 1.767(2) yes
N1A C7A 1.141(2) yes
N2A C8A 1.141(2) yes
N3A C4A 1.401(2) yes
N3A C9A 1.435(2) yes
N3A C20A 1.439(2) yes
C1A C6A 1.388(2) ?
C1A C2A 1.399(2) ?
C1A C7A 1.443(2) ?
C2A C3A 1.387(2) ?
C2A C8A 1.439(2) ?
C3A C4A 1.398(2) ?
C4A C5A 1.401(2) ?
C5A C6A 1.377(2) ?
C9A C10A 1.386(3) ?
C9A C14A 1.394(2) ?
C10A C11A 1.377(3) ?
C11A C12A 1.381(4) ?
C12A C13A 1.380(3) ?
C13A C14A 1.390(3) ?
C15A C20A 1.389(2) ?
C15A C16A 1.393(2) ?
C16A C17A 1.369(3) ?
C17A C18A 1.376(3) ?
C18A C19A 1.389(3) ?
C19A C20A 1.385(2) ?
S1B C14B 1.764(2) yes
S1B C15B 1.768(2) yes
N1B C7B 1.147(2) yes
N2B C8B 1.144(2) yes
N3B C4B 1.404(2) yes
N3B C9B 1.435(2) yes
N3B C20B 1.441(2) yes
C1B C6B 1.391(2) ?
C1B C2B 1.402(2) ?
C1B C7B 1.438(3) ?
C2B C3B 1.386(2) ?
C2B C8B 1.444(2) ?
C3B C4B 1.401(2) ?
C4B C5B 1.396(2) ?
C5B C6B 1.379(3) ?
C9B C10B 1.384(2) ?
C9B C14B 1.394(2) ?
C10B C11B 1.385(3) ?
C11B C12B 1.377(3) ?
C12B C13B 1.371(3) ?
C13B C14B 1.395(3) ?
C15B C20B 1.390(2) ?
C15B C16B 1.396(3) ?
C16B C17B 1.369(3) ?
C17B C18B 1.376(3) ?
C18B C19B 1.388(3) ?
C19B C20B 1.386(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
C6A C1A C2A C3A -1.1(2) ?
C7A C1A C2A C3A 179.5(2) ?
C6A C1A C2A C8A 178.7(2) ?
C7A C1A C2A C8A -0.7(2) ?
C1A C2A C3A C4A 0.7(3) ?
C8A C2A C3A C4A -179.2(2) ?
C2A C3A C4A C5A -0.1(2) ?
C2A C3A C4A N3A 179.5(2) ?
C9A N3A C4A C3A -1.4(2) ?
C20A N3A C4A C3A -161.7(2) ?
C9A N3A C4A C5A 178.2(2) ?
C20A N3A C4A C5A 17.9(2) ?
C3A C4A C5A C6A 0.0(3) ?
N3A C4A C5A C6A -179.6(2) ?
C4A C5A C6A C1A -0.5(3) ?
C2A C1A C6A C5A 1.0(3) ?
C7A C1A C6A C5A -179.6(2) ?
C6A C1A C7A N1A 170.(6) ?
C2A C1A C7A N1A -11.(6) ?
C3A C2A C8A N2A -160.(9) ?
C1A C2A C8A N2A 20.(9) ?
C4A N3A C9A C10A 66.3(2) ?
C20A N3A C9A C10A -132.3(2) ?
C4A N3A C9A C14A -114.4(2) ?
C20A N3A C9A C14A 47.0(2) yes
C14A C9A C10A C11A 3.4(3) ?
N3A C9A C10A C11A -177.3(2) ?
C9A C10A C11A C12A -2.3(3) ?
C10A C11A C12A C13A -0.7(3) ?
C11A C12A C13A C14A 2.5(3) ?
C12A C13A C14A C9A -1.4(3) ?
C12A C13A C14A S1A 179.0(2) ?
C10A C9A C14A C13A -1.5(3) ?
N3A C9A C14A C13A 179.1(2) ?
C10A C9A C14A S1A 178.06(14) ?
N3A C9A C14A S1A -1.3(2) yes
C15A S1A C14A C13A 144.9(2) ?
C15A S1A C14A C9A -34.7(2) yes
C14A S1A C15A C20A 34.9(2) yes
C14A S1A C15A C16A -144.2(2) ?
C20A C15A C16A C17A 0.9(3) ?
S1A C15A C16A C17A 179.9(2) ?
C15A C16A C17A C18A -2.1(3) ?
C16A C17A C18A C19A 0.2(3) ?
C17A C18A C19A C20A 2.9(3) ?
C18A C19A C20A C15A -4.0(3) ?
C18A C19A C20A N3A 178.2(2) ?
C16A C15A C20A C19A 2.2(3) ?
S1A C15A C20A C19A -176.86(13) ?
C16A C15A C20A N3A -180.0(2) ?
S1A C15A C20A N3A 1.0(2) yes
C4A N3A C20A C19A -68.0(2) ?
C9A N3A C20A C19A 130.9(2) ?
C4A N3A C20A C15A 114.3(2) ?
C9A N3A C20A C15A -46.9(2) yes
C6B C1B C2B C3B -1.0(2) ?
C7B C1B C2B C3B 176.5(2) ?
C6B C1B C2B C8B 178.6(2) ?
C7B C1B C2B C8B -3.9(2) ?
C1B C2B C3B C4B 0.1(2) ?
C8B C2B C3B C4B -179.5(2) ?
C2B C3B C4B C5B 0.8(2) ?
C2B C3B C4B N3B -178.72(14) ?
C9B N3B C4B C5B 174.8(2) ?
C20B N3B C4B C5B 16.5(2) ?
C9B N3B C4B C3B -5.7(2) ?
C20B N3B C4B C3B -164.00(15) ?
C3B C4B C5B C6B -0.7(2) ?
N3B C4B C5B C6B 178.8(2) ?
C4B C5B C6B C1B -0.2(3) ?
C2B C1B C6B C5B 1.1(3) ?
C7B C1B C6B C5B -176.4(2) ?
C6B C1B C7B N1B 62.(9) ?
C2B C1B C7B N1B -115.(9) ?
C3B C2B C8B N2B 92.(10) ?
C1B C2B C8B N2B -88.(10) ?
C4B N3B C9B C10B 72.3(2) ?
C20B N3B C9B C10B -128.0(2) ?
C4B N3B C9B C14B -110.1(2) ?
C20B N3B C9B C14B 49.7(2) yes
C14B C9B C10B C11B 2.1(3) ?
N3B C9B C10B C11B 179.7(2) ?
C9B C10B C11B C12B -0.7(3) ?
C10B C11B C12B C13B -1.0(3) ?
C11B C12B C13B C14B 1.4(3) ?
C10B C9B C14B C13B -1.8(3) ?
N3B C9B C14B C13B -179.5(2) ?
C10B C9B C14B S1B 175.98(13) ?
N3B C9B C14B S1B -1.7(2) yes
C12B C13B C14B C9B 0.0(3) ?
C12B C13B C14B S1B -177.66(15) ?
C15B S1B C14B C9B -36.8(2) yes
C15B S1B C14B C13B 140.9(2) ?
C14B S1B C15B C20B 38.1(2) yes
C14B S1B C15B C16B -141.3(2) ?
C20B C15B C16B C17B 1.1(3) ?
S1B C15B C16B C17B -179.4(2) ?
C15B C16B C17B C18B -2.2(4) ?
C16B C17B C18B C19B 0.7(4) ?
C17B C18B C19B C20B 1.9(3) ?
C18B C19B C20B C15B -3.0(3) ?
C18B C19B C20B N3B 179.9(2) ?
C16B C15B C20B C19B 1.5(3) ?
S1B C15B C20B C19B -178.05(15) ?
C16B C15B C20B N3B 178.7(2) ?
S1B C15B C20B N3B -0.8(2) yes
C4B N3B C20B C19B -71.4(2) ?
C9B N3B C20B C19B 129.0(2) ?
C4B N3B C20B C15B 111.3(2) ?
C9B N3B C20B C15B -48.2(2) yes