#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:17:23 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/78/7157868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7157868
loop_
_publ_author_name
'de Souza, Juliana M.'
'Abdiaj, Irini'
'Chen, Jiaqi'
'Hanson, Kenneth'
'de Oliveira, Kleber T.'
'McQuade, D. Tyler'
_publ_section_title
;
 Synthesis of multi-substituted pyridines from ylidenemalononitriles and
 their emission properties.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1991
_journal_page_last               1999
_journal_paper_doi               10.1039/d0ob02591g
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C26 H21 N3 O S'
_chemical_formula_sum            'C26 H21 N3 O S'
_chemical_formula_weight         423.52
_chemical_name_systematic
2-(benzylamino)-5-((4-methoxyphenyl)thio)-4-phenylnicotinonitrile
_chemical_properties_physical    'Air stable'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-19
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2020-04-28 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                74.382(2)
_cell_angle_beta                 74.161(3)
_cell_angle_gamma                69.175(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9364(3)
_cell_length_b                   10.9906(3)
_cell_length_c                   12.2832(3)
_cell_measurement_reflns_used    10817
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.6770
_cell_measurement_theta_min      3.8440
_cell_volume                     1064.71(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -140.00   8.00   0.50    0.50    --  -51.00  20.00  90.00  296
  2  ω   -140.00   8.00   0.50    0.50    --  -51.00  50.00  30.00  296
  3  ω   -140.00   8.00   0.50    0.50    --  -51.00  60.00-120.00  296
  4  ω   -140.00   8.00   0.50    0.50    --  -51.00  60.00 -90.00  296
  5  ω   -140.00   8.00   0.50    0.50    --  -51.00  50.00 150.00  296
  6  ω   -179.00 -31.00   0.50    0.50    --  -90.00  20.00  60.00  296
  7  ω   -179.00 -31.00   0.50    0.50    --  -90.00  60.00  53.95  296
  8  ω   -179.00 -31.00   0.50    0.50    --  -90.00  58.00  96.00  296
  9  ω   -179.00 -31.00   0.50    0.50    --  -90.00  20.00-150.00  296
 10  ω   -179.00 -31.00   0.50    0.50    --  -90.00  60.00 -70.32  296
 11  ω   -179.00 -31.00   0.50    0.50    --  -90.00  60.00 -90.91  296
 12  ω   -179.00 -31.00   0.50    0.50    --  -90.00  30.00 120.00  296
 13  ω   -179.00 -31.00   0.50    0.50    --  -90.00  60.00 171.65  296
 14  ω   -179.00 -96.00   0.50    0.50    --  -90.00  30.00  30.00  166
 15  ω   -179.00-101.00   0.50    0.50    --  -90.00  30.00 -60.00  156
 16  ω   -171.00 -55.00   0.50    0.50    --  -90.00  51.00-146.73  232
 17  ω   -178.00-152.00   0.50    0.50    --  -90.00  58.00  45.81   52
 18  ω   -177.00 -31.00   0.50    0.50    --  -90.00  60.00 -29.89  292
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1124553000
_diffrn_orient_matrix_UB_12      -0.0965317000
_diffrn_orient_matrix_UB_13      -0.0803275000
_diffrn_orient_matrix_UB_21      0.0001414000
_diffrn_orient_matrix_UB_22      -0.1176017000
_diffrn_orient_matrix_UB_23      0.1022367000
_diffrn_orient_matrix_UB_31      -0.1508130000
_diffrn_orient_matrix_UB_32      -0.0140715000
_diffrn_orient_matrix_UB_33      -0.0271792000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17453
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.011
_diffrn_reflns_theta_min         3.811
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_preparation       Re-crystallization
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Chloroform/Hexanes (1:20)'
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.328
_exptl_crystal_size_min          0.215
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       0.0148(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0609P)²+0.5996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1044
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3914
_reflns_number_total             3933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob02591g2.cif
_cod_data_source_block           juliana_ph_sphome_091919
_cod_depositor_comments
'Adding full bibliography for 7157868--7157873.cif.'
_cod_database_code               7157868
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         CHNOS
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_frames
;
01c2d46f9d46201984e028b6f55387b932000467836
;
_diffrn_oxdiff_digest_hkl
;
01568560828477c5e60783c49bfcb279c902b0
;
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 N22(H22), C5(H5), C11(H11), C19(H19), C12(H12), C8(H8), C18(H18), C29(H29),
 C10(H10), C15(H15), C16(H16), C28(H28), C25(H25), C9(H9), C27(H27), C26(H26)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen Microloop'
_olex2_submission_original_sample_id Ph_SPhOMe
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.285
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S13 S 0.85419(5) 0.30515(3) 0.44872(3) 0.02275(14) Uani 1 1 d . . . . .
O20 O 0.88183(14) -0.15612(10) 0.83439(9) 0.0260(3) Uani 1 1 d . . . . .
N22 N 0.45427(15) 0.76937(12) 0.66429(10) 0.0195(3) Uani 1 1 d . . . . .
H22 H 0.475545 0.843330 0.635932 0.023 Uiso 1 1 calc R . . . .
N6 N 0.53902(14) 0.54234(12) 0.66979(10) 0.0183(3) Uani 1 1 d . . . . .
N31 N 0.64205(16) 0.92321(12) 0.40870(11) 0.0235(3) Uani 1 1 d . . . . .
C3 C 0.74145(16) 0.57275(13) 0.44940(12) 0.0156(3) Uani 1 1 d . . . . .
C7 C 0.84179(17) 0.59569(13) 0.33175(12) 0.0165(3) Uani 1 1 d . . . . .
C4 C 0.73469(17) 0.44671(13) 0.51146(12) 0.0170(3) Uani 1 1 d . . . . .
C5 C 0.63059(17) 0.43957(14) 0.61869(12) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.624180 0.356002 0.658236 0.022 Uiso 1 1 calc R . . . .
C11 C 1.10263(18) 0.57475(15) 0.20187(13) 0.0226(3) Uani 1 1 d . . . . .
H11 H 1.215937 0.541019 0.188762 0.027 Uiso 1 1 calc R . . . .
C24 C 0.35919(17) 0.78454(14) 0.87073(12) 0.0184(3) Uani 1 1 d . . . . .
C19 C 0.92807(18) 0.15441(14) 0.65896(14) 0.0218(3) Uani 1 1 d . . . . .
H19 H 0.975229 0.216940 0.660142 0.026 Uiso 1 1 calc R . . . .
C2 C 0.64543(17) 0.68167(13) 0.50189(12) 0.0160(3) Uani 1 1 d . . . . .
C12 C 1.01158(17) 0.54428(14) 0.31078(12) 0.0184(3) Uani 1 1 d . . . . .
H12 H 1.064050 0.489263 0.370149 0.022 Uiso 1 1 calc R . . . .
C1 C 0.54521(17) 0.66402(13) 0.61297(12) 0.0163(3) Uani 1 1 d . . . . .
C30 C 0.64768(17) 0.81414(14) 0.44620(12) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.76532(19) 0.67580(15) 0.24114(13) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.652050 0.709906 0.253925 0.028 Uiso 1 1 calc R . . . .
C18 C 0.93272(18) 0.04550(15) 0.74706(14) 0.0224(3) Uani 1 1 d . . . . .
H18 H 0.980014 0.036192 0.808716 0.027 Uiso 1 1 calc R . . . .
C17 C 0.86667(17) -0.05107(14) 0.74418(13) 0.0198(3) Uani 1 1 d . . . . .
C29 C 0.42793(19) 0.67689(15) 0.95050(13) 0.0237(3) Uani 1 1 d . . . . .
H29 H 0.452454 0.591446 0.938190 0.028 Uiso 1 1 calc R . . . .
C23 C 0.32252(18) 0.76437(14) 0.76476(12) 0.0201(3) Uani 1 1 d . . . . .
H23A H 0.303568 0.679042 0.781378 0.024 Uiso 1 1 calc R . . . .
H23B H 0.223191 0.832408 0.746948 0.024 Uiso 1 1 calc R . . . .
C14 C 0.85267(17) 0.17126(13) 0.56775(13) 0.0196(3) Uani 1 1 d . . . . .
C10 C 1.0253(2) 0.65543(15) 0.11229(13) 0.0263(3) Uani 1 1 d . . . . .
H10 H 1.086579 0.676007 0.039337 0.032 Uiso 1 1 calc R . . . .
C15 C 0.78538(18) 0.07592(15) 0.56624(13) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.734692 0.086750 0.505961 0.026 Uiso 1 1 calc R . . . .
C16 C 0.79272(18) -0.03563(14) 0.65371(13) 0.0222(3) Uani 1 1 d . . . . .
H16 H 0.748285 -0.099465 0.651501 0.027 Uiso 1 1 calc R . . . .
C28 C 0.4608(2) 0.69452(15) 1.04848(13) 0.0255(3) Uani 1 1 d . . . . .
H28 H 0.507173 0.621359 1.101043 0.031 Uiso 1 1 calc R . . . .
C25 C 0.3237(2) 0.91136(15) 0.89059(14) 0.0264(3) Uani 1 1 d . . . . .
H25 H 0.277968 0.984752 0.837918 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8565(2) 0.70509(16) 0.13215(13) 0.0286(4) Uani 1 1 d . . . . .
H9 H 0.804249 0.758259 0.072147 0.034 Uiso 1 1 calc R . . . .
C27 C 0.4243(2) 0.82096(16) 1.06748(13) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.445581 0.833338 1.133072 0.032 Uiso 1 1 calc R . . . .
C26 C 0.3559(2) 0.92926(16) 0.98866(15) 0.0324(4) Uani 1 1 d . . . . .
H26 H 0.331426 1.014535 1.001365 0.039 Uiso 1 1 calc R . . . .
C21 C 0.8255(2) -0.26106(16) 0.83006(14) 0.0326(4) Uani 1 1 d . . . . .
H21A H 0.879170 -0.292624 0.759333 0.049 Uiso 1 1 calc GR . . . .
H21B H 0.709688 -0.228651 0.833787 0.049 Uiso 1 1 calc GR . . . .
H21C H 0.849998 -0.332343 0.894171 0.049 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 S13 C4 103.16(7) . . ?
C17 O20 C21 116.61(12) . . ?
C1 N22 H22 118.1 . . ?
C1 N22 C23 123.79(12) . . ?
C23 N22 H22 118.1 . . ?
C5 N6 C1 117.87(12) . . ?
C4 C3 C7 123.45(12) . . ?
C2 C3 C7 119.27(12) . . ?
C2 C3 C4 117.27(13) . . ?
C12 C7 C3 121.61(12) . . ?
C8 C7 C3 119.36(13) . . ?
C8 C7 C12 118.95(13) . . ?
C3 C4 S13 119.06(11) . . ?
C5 C4 S13 123.25(11) . . ?
C5 C4 C3 117.66(12) . . ?
N6 C5 C4 125.65(13) . . ?
N6 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.27(14) . . ?
C10 C11 H11 119.9 . . ?
C29 C24 C23 120.79(13) . . ?
C29 C24 C25 118.55(14) . . ?
C25 C24 C23 120.66(13) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C14 120.22(13) . . ?
C14 C19 H19 119.9 . . ?
C3 C2 C1 120.90(12) . . ?
C3 C2 C30 121.22(13) . . ?
C1 C2 C30 117.86(12) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.34(13) . . ?
C11 C12 H12 119.8 . . ?
N22 C1 C2 120.79(12) . . ?
N6 C1 N22 118.60(12) . . ?
N6 C1 C2 120.61(12) . . ?
N31 C30 C2 175.04(15) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.58(14) . . ?
C9 C8 H8 119.7 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.27(14) . . ?
C17 C18 H18 119.9 . . ?
O20 C17 C18 115.21(13) . . ?
O20 C17 C16 124.93(13) . . ?
C16 C17 C18 119.87(13) . . ?
C24 C29 H29 119.4 . . ?
C24 C29 C28 121.15(14) . . ?
C28 C29 H29 119.4 . . ?
N22 C23 C24 112.80(12) . . ?
N22 C23 H23A 109.0 . . ?
N22 C23 H23B 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C19 C14 S13 121.54(11) . . ?
C15 C14 S13 119.12(12) . . ?
C15 C14 C19 119.17(13) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.65(14) . . ?
C9 C10 H10 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.85(14) . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.58(13) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.75(14) . . ?
C27 C28 H28 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.41(14) . . ?
C26 C25 H25 119.8 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.20(14) . . ?
C10 C9 H9 119.9 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.77(15) . . ?
C26 C27 H27 120.1 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.36(15) . . ?
C27 C26 H26 119.8 . . ?
O20 C21 H21A 109.5 . . ?
O20 C21 H21B 109.5 . . ?
O20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S13 C4 1.7804(14) . ?
S13 C14 1.7742(15) . ?
O20 C17 1.3642(18) . ?
O20 C21 1.4304(19) . ?
N22 H22 0.8600 . ?
N22 C1 1.3574(18) . ?
N22 C23 1.4589(18) . ?
N6 C5 1.3355(19) . ?
N6 C1 1.3444(18) . ?
N31 C30 1.1507(19) . ?
C3 C7 1.4877(19) . ?
C3 C4 1.4034(19) . ?
C3 C2 1.4029(19) . ?
C7 C12 1.394(2) . ?
C7 C8 1.393(2) . ?
C4 C5 1.391(2) . ?
C5 H5 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.386(2) . ?
C11 C10 1.389(2) . ?
C24 C29 1.387(2) . ?
C24 C23 1.513(2) . ?
C24 C25 1.389(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.377(2) . ?
C19 C14 1.398(2) . ?
C2 C1 1.420(2) . ?
C2 C30 1.4371(19) . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.385(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.398(2) . ?
C17 C16 1.386(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.390(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C14 C15 1.387(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.379(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(2) . ?
C9 H9 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.383(2) . ?
C26 H26 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S13 C4 C5 N6 179.69(11) . . . . ?
S13 C14 C15 C16 175.16(11) . . . . ?
O20 C17 C16 C15 -179.73(13) . . . . ?
C3 C7 C12 C11 -175.58(13) . . . . ?
C3 C7 C8 C9 176.24(14) . . . . ?
C3 C4 C5 N6 -2.0(2) . . . . ?
C3 C2 C1 N22 179.02(12) . . . . ?
C3 C2 C1 N6 -0.7(2) . . . . ?
C7 C3 C4 S13 1.11(19) . . . . ?
C7 C3 C4 C5 -177.30(12) . . . . ?
C7 C3 C2 C1 178.55(12) . . . . ?
C7 C3 C2 C30 -2.7(2) . . . . ?
C7 C8 C9 C10 -0.4(2) . . . . ?
C4 S13 C14 C19 -65.97(13) . . . . ?
C4 S13 C14 C15 118.73(12) . . . . ?
C4 C3 C7 C12 -63.28(19) . . . . ?
C4 C3 C7 C8 119.91(15) . . . . ?
C4 C3 C2 C1 -0.4(2) . . . . ?
C4 C3 C2 C30 178.36(12) . . . . ?
C5 N6 C1 N22 -179.27(12) . . . . ?
C5 N6 C1 C2 0.4(2) . . . . ?
C11 C10 C9 C8 0.8(2) . . . . ?
C24 C29 C28 C27 0.2(2) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C19 C18 C17 O20 178.39(13) . . . . ?
C19 C18 C17 C16 -1.5(2) . . . . ?
C19 C14 C15 C16 -0.2(2) . . . . ?
C2 C3 C7 C12 117.86(15) . . . . ?
C2 C3 C7 C8 -58.95(18) . . . . ?
C2 C3 C4 S13 179.98(10) . . . . ?
C2 C3 C4 C5 1.58(19) . . . . ?
C12 C7 C8 C9 -0.7(2) . . . . ?
C12 C11 C10 C9 -0.2(2) . . . . ?
C1 N22 C23 C24 114.38(15) . . . . ?
C1 N6 C5 C4 0.9(2) . . . . ?
C30 C2 C1 N22 0.2(2) . . . . ?
C30 C2 C1 N6 -179.46(12) . . . . ?
C8 C7 C12 C11 1.2(2) . . . . ?
C18 C19 C14 S13 -176.40(11) . . . . ?
C18 C19 C14 C15 -1.1(2) . . . . ?
C18 C17 C16 C15 0.2(2) . . . . ?
C29 C24 C23 N22 -94.19(16) . . . . ?
C29 C24 C25 C26 -0.3(2) . . . . ?
C29 C28 C27 C26 -0.3(3) . . . . ?
C23 N22 C1 N6 -14.5(2) . . . . ?
C23 N22 C1 C2 165.76(13) . . . . ?
C23 C24 C29 C28 -179.48(14) . . . . ?
C23 C24 C25 C26 179.29(15) . . . . ?
C14 S13 C4 C3 164.53(11) . . . . ?
C14 S13 C4 C5 -17.15(14) . . . . ?
C14 C19 C18 C17 2.0(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C10 C11 C12 C7 -0.8(2) . . . . ?
C28 C27 C26 C25 0.1(3) . . . . ?
C25 C24 C29 C28 0.1(2) . . . . ?
C25 C24 C23 N22 86.25(17) . . . . ?
C21 O20 C17 C18 -175.86(13) . . . . ?
C21 O20 C17 C16 4.1(2) . . . . ?
