#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:23:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246490.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_7246490
loop_
_publ_author_name
'Yagi, Takumi'
'Tachikawa, Takashi'
'Ito, Suguru'
_publ_section_title
;
 Solvates of a dianisyl-substituted donor--acceptor-type benzothiadiazole:
 mechanochromic, vapochromic, and acid-responsive multicolor luminescence
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2379
_journal_page_last               2389
_journal_paper_doi               10.1039/D2CE01705A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C40 H29 N5 O2 S'
_chemical_formula_sum            'C40 H29 N5 O2 S'
_chemical_formula_weight         643.76
_chemical_name_systematic
4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.4906(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   27.6505(2)
_cell_length_b                   10.34767(8)
_cell_length_c                   23.2526(2)
_cell_measurement_reflns_used    13489
_cell_measurement_temperature    223
_cell_measurement_theta_max      74.75
_cell_measurement_theta_min      4.35
_cell_volume                     6309.54(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.66a (Rigaku OD, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19744
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.237
_diffrn_reflns_theta_min         4.009
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.275
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.66a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pyridine'
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0576P)²+4.6619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5326
_reflns_number_total             5778
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2ce01705a2.cif
_cod_data_source_block           ygt073
_cod_depositor_comments
'Adding full bibliography for 7246486--7246491.cif.'
_cod_database_code               7246490
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
S1 S 0.10225(2) -0.15416(5) 0.09947(2) 0.05860(16) Uani 1 1 d . . . . .
O1 O 0.32508(5) -0.27128(11) 0.04577(6) 0.0485(3) Uani 1 1 d . . . . .
O2 O -0.10021(5) -0.29311(14) -0.23148(6) 0.0566(3) Uani 1 1 d . . . . .
N1 N 0.22763(5) 0.17336(11) 0.08613(6) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.17179(5) 0.33259(12) 0.08232(6) 0.0335(3) Uani 1 1 d . . . . .
N3 N 0.13684(6) -0.02896(15) 0.09921(6) 0.0471(3) Uani 1 1 d . . . . .
N4 N 0.06362(6) -0.15274(14) 0.03132(6) 0.0457(3) Uani 1 1 d . . . . .
N5 N -0.01085(10) 0.4082(3) -0.12876(17) 0.1085(9) Uani 1 1 d . . . . .
C1 C 0.25489(6) 0.27206(14) 0.12270(6) 0.0318(3) Uani 1 1 d . . . . .
C2 C 0.30745(6) 0.28191(14) 0.15964(7) 0.0332(3) Uani 1 1 d . . . . .
C3 C 0.34567(6) 0.19006(17) 0.16135(8) 0.0432(4) Uani 1 1 d . . . . .
H3 H 0.3374 0.1166 0.1363 0.052 Uiso 1 1 calc R U . . .
C4 C 0.39464(7) 0.20661(19) 0.19901(9) 0.0521(4) Uani 1 1 d . . . . .
H4 H 0.4196 0.1444 0.1998 0.063 Uiso 1 1 calc R U . . .
C5 C 0.40755(7) 0.31499(19) 0.23614(9) 0.0521(4) Uani 1 1 d . . . . .
H5 H 0.4412 0.3258 0.2620 0.063 Uiso 1 1 calc R U . . .
C6 C 0.37125(6) 0.40591(17) 0.23504(8) 0.0443(4) Uani 1 1 d . . . . .
H6 H 0.3806 0.4790 0.2602 0.053 Uiso 1 1 calc R U . . .
C7 C 0.32047(6) 0.39310(14) 0.19744(7) 0.0347(3) Uani 1 1 d . . . . .
C8 C 0.28208(6) 0.49103(14) 0.19766(7) 0.0338(3) Uani 1 1 d . . . . .
C9 C 0.29314(6) 0.59677(16) 0.23816(7) 0.0411(4) Uani 1 1 d . . . . .
H9 H 0.3261 0.6054 0.2661 0.049 Uiso 1 1 calc R U . . .
C10 C 0.25653(7) 0.68726(16) 0.23732(7) 0.0446(4) Uani 1 1 d . . . . .
H10 H 0.2647 0.7564 0.2650 0.054 Uiso 1 1 calc R U . . .
C11 C 0.20784(7) 0.67800(16) 0.19634(8) 0.0443(4) Uani 1 1 d . . . . .
H11 H 0.1832 0.7410 0.1960 0.053 Uiso 1 1 calc R U . . .
C12 C 0.19554(6) 0.57665(15) 0.15618(7) 0.0388(3) Uani 1 1 d . . . . .
H12 H 0.1626 0.5708 0.1281 0.047 Uiso 1 1 calc R U . . .
C13 C 0.23207(6) 0.48155(14) 0.15694(6) 0.0325(3) Uani 1 1 d . . . . .
C14 C 0.21945(6) 0.36779(14) 0.11977(6) 0.0313(3) Uani 1 1 d . . . . .
C15 C 0.17798(6) 0.21531(14) 0.06353(7) 0.0332(3) Uani 1 1 d . . . . .
C16 C 0.13600(6) 0.13805(14) 0.02328(7) 0.0343(3) Uani 1 1 d . . . . .
C17 C 0.11825(6) 0.02225(15) 0.04337(7) 0.0354(3) Uani 1 1 d . . . . .
C18 C 0.07563(6) -0.04802(14) 0.00429(7) 0.0344(3) Uani 1 1 d . . . . .
C19 C 0.04927(6) -0.00422(15) -0.05626(7) 0.0343(3) Uani 1 1 d . . . . .
C20 C 0.06656(6) 0.11089(15) -0.07190(7) 0.0391(3) Uani 1 1 d . . . . .
H20 H 0.0494 0.1458 -0.1103 0.047 Uiso 1 1 calc R U . . .
C21 C 0.10871(6) 0.18007(15) -0.03353(7) 0.0390(3) Uani 1 1 d . . . . .
H21 H 0.1183 0.2579 -0.0477 0.047 Uiso 1 1 calc R U . . .
C22 C 0.00791(6) -0.07907(15) -0.09944(7) 0.0356(3) Uani 1 1 d . . . . .
C23 C -0.02376(6) -0.16421(15) -0.08180(7) 0.0394(4) Uani 1 1 d . . . . .
H23 H -0.0200 -0.1728 -0.0404 0.047 Uiso 1 1 calc R U . . .
C24 C -0.06085(6) -0.23702(17) -0.12396(8) 0.0432(4) Uani 1 1 d . . . . .
H24 H -0.0819 -0.2936 -0.1110 0.052 Uiso 1 1 calc R U . . .
C25 C -0.06643(6) -0.22539(17) -0.18510(7) 0.0433(4) Uani 1 1 d . . . . .
C26 C -0.03644(7) -0.13951(19) -0.20362(8) 0.0485(4) Uani 1 1 d . . . . .
H26 H -0.0410 -0.1295 -0.2452 0.058 Uiso 1 1 calc R U . . .
C27 C 0.00019(6) -0.06803(18) -0.16177(7) 0.0441(4) Uani 1 1 d . . . . .
H27 H 0.0205 -0.0104 -0.1753 0.053 Uiso 1 1 calc R U . . .
C28 C -0.12852(8) -0.3914(2) -0.21497(10) 0.0585(5) Uani 1 1 d . . . . .
H28A H -0.1509 -0.4322 -0.2512 0.070 Uiso 1 1 calc R U . . .
H28B H -0.1054 -0.4555 -0.1905 0.070 Uiso 1 1 calc R U . . .
H28C H -0.1487 -0.3544 -0.1918 0.070 Uiso 1 1 calc R U . . .
C29 C 0.24846(5) 0.05264(14) 0.07366(7) 0.0325(3) Uani 1 1 d . . . . .
C30 C 0.26622(6) 0.04392(15) 0.02438(7) 0.0395(3) Uani 1 1 d . . . . .
H30 H 0.2613 0.1128 -0.0032 0.047 Uiso 1 1 calc R U . . .
C31 C 0.29125(7) -0.06642(16) 0.01603(8) 0.0429(4) Uani 1 1 d . . . . .
H31 H 0.3033 -0.0726 -0.0174 0.051 Uiso 1 1 calc R U . . .
C32 C 0.29865(6) -0.16837(14) 0.05686(7) 0.0364(3) Uani 1 1 d . . . . .
C33 C 0.28006(6) -0.16001(15) 0.10567(8) 0.0391(4) Uani 1 1 d . . . . .
H33 H 0.2844 -0.2293 0.1330 0.047 Uiso 1 1 calc R U . . .
C34 C 0.25504(6) -0.04882(15) 0.11381(7) 0.0377(3) Uani 1 1 d . . . . .
H34 H 0.2425 -0.0426 0.1469 0.045 Uiso 1 1 calc R U . . .
C35 C 0.33568(8) -0.37436(17) 0.08882(10) 0.0559(5) Uani 1 1 d . . . . .
H35A H 0.3545 -0.4416 0.0761 0.067 Uiso 1 1 calc R U . . .
H35B H 0.3558 -0.3419 0.1283 0.067 Uiso 1 1 calc R U . . .
H35C H 0.3039 -0.4096 0.0913 0.067 Uiso 1 1 calc R U . . .
C36 C 0.00207(13) 0.4801(3) -0.16814(16) 0.0918(8) Uani 1 1 d . . . . .
H36 H -0.0151 0.4705 -0.2099 0.110 Uiso 1 1 calc R U . . .
C37 C 0.03917(16) 0.5660(3) -0.1491(2) 0.1141(13) Uani 1 1 d . . . . .
H37 H 0.0484 0.6174 -0.1773 0.137 Uiso 1 1 calc R U . . .
C38 C 0.06484(11) 0.5806(3) -0.0865(3) 0.1102(13) Uani 1 1 d . . . . .
H38 H 0.0912 0.6413 -0.0722 0.132 Uiso 1 1 calc R U . . .
C39 C 0.05010(13) 0.5038(4) -0.04775(18) 0.1080(11) Uani 1 1 d . . . . .
H39 H 0.0664 0.5101 -0.0057 0.130 Uiso 1 1 calc R U . . .
C40 C 0.01267(13) 0.4199(3) -0.06963(17) 0.0956(9) Uani 1 1 d . . . . .
H40 H 0.0025 0.3673 -0.0426 0.115 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(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
N4 S1 N3 101.47(7) . . ?
C32 O1 C35 117.04(13) . . ?
C25 O2 C28 116.91(15) . . ?
C15 N1 C1 106.50(12) . . ?
C15 N1 C29 127.60(12) . . ?
C1 N1 C29 125.88(12) . . ?
C15 N2 C14 104.70(12) . . ?
C17 N3 S1 105.96(11) . . ?
C18 N4 S1 106.43(11) . . ?
C36 N5 C40 121.2(3) . . ?
C14 C1 N1 105.00(12) . . ?
C14 C1 C2 123.08(13) . . ?
N1 C1 C2 131.87(13) . . ?
C3 C2 C7 119.09(14) . . ?
C3 C2 C1 125.06(14) . . ?
C7 C2 C1 115.85(13) . . ?
C4 C3 C2 120.85(16) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.29(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.99(16) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.90(16) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C6 C7 C2 117.88(14) . . ?
C6 C7 C8 120.89(14) . . ?
C2 C7 C8 121.22(14) . . ?
C13 C8 C9 117.42(14) . . ?
C13 C8 C7 120.37(13) . . ?
C9 C8 C7 122.20(14) . . ?
C10 C9 C8 121.03(15) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.91(15) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.87(15) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.25(15) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.49(14) . . ?
C12 C13 C14 121.96(14) . . ?
C8 C13 C14 117.42(13) . . ?
N2 C14 C1 111.30(13) . . ?
N2 C14 C13 126.72(13) . . ?
C1 C14 C13 121.69(13) . . ?
N2 C15 N1 112.49(13) . . ?
N2 C15 C16 123.39(13) . . ?
N1 C15 C16 124.12(13) . . ?
C21 C16 C17 116.17(14) . . ?
C21 C16 C15 121.52(14) . . ?
C17 C16 C15 122.03(13) . . ?
N3 C17 C16 125.50(14) . . ?
N3 C17 C18 113.39(14) . . ?
C16 C17 C18 121.04(14) . . ?
N4 C18 C17 112.73(13) . . ?
N4 C18 C19 125.97(14) . . ?
C17 C18 C19 121.27(14) . . ?
C20 C19 C18 114.91(14) . . ?
C20 C19 C22 122.22(14) . . ?
C18 C19 C22 122.84(14) . . ?
C19 C20 C21 123.84(14) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C16 C21 C20 122.63(15) . . ?
C16 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C27 116.91(14) . . ?
C23 C22 C19 123.67(14) . . ?
C27 C22 C19 119.39(14) . . ?
C22 C23 C24 121.73(15) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 119.49(16) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
O2 C25 C26 114.29(15) . . ?
O2 C25 C24 126.00(16) . . ?
C26 C25 C24 119.71(15) . . ?
C25 C26 C27 120.51(16) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.60(16) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 120.36(13) . . ?
C34 C29 N1 119.91(13) . . ?
C30 C29 N1 119.43(13) . . ?
C31 C30 C29 119.69(14) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.21(14) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
O1 C32 C33 124.28(14) . . ?
O1 C32 C31 115.83(13) . . ?
C33 C32 C31 119.88(14) . . ?
C34 C33 C32 119.56(14) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C29 C34 C33 120.27(14) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 C37 120.0(4) . . ?
N5 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 117.6(3) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C40 C39 C38 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 N5 121.7(4) . . ?
C39 C40 H40 119.2 . . ?
N5 C40 H40 119.2 . . ?
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
S1 N4 1.6057(14) . ?
S1 N3 1.6115(15) . ?
O1 C32 1.3616(18) . ?
O1 C35 1.428(2) . ?
O2 C25 1.374(2) . ?
O2 C28 1.409(2) . ?
N1 C15 1.3754(19) . ?
N1 C1 1.3884(19) . ?
N1 C29 1.4429(18) . ?
N2 C15 1.3192(19) . ?
N2 C14 1.3782(19) . ?
N3 C17 1.344(2) . ?
N4 C18 1.346(2) . ?
N5 C36 1.314(4) . ?
N5 C40 1.327(4) . ?
C1 C14 1.380(2) . ?
C1 C2 1.438(2) . ?
C2 C3 1.413(2) . ?
C2 C7 1.423(2) . ?
C3 C4 1.370(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.370(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.405(2) . ?
C6 H6 0.9400 . ?
C7 C8 1.469(2) . ?
C8 C13 1.410(2) . ?
C8 C9 1.412(2) . ?
C9 C10 1.375(2) . ?
C9 H9 0.9400 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.373(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.406(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.436(2) . ?
C15 C16 1.474(2) . ?
C16 C21 1.368(2) . ?
C16 C17 1.428(2) . ?
C17 C18 1.437(2) . ?
C18 C19 1.438(2) . ?
C19 C20 1.375(2) . ?
C19 C22 1.479(2) . ?
C20 C21 1.417(2) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.392(2) . ?
C22 C27 1.401(2) . ?
C23 C24 1.394(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9400 . ?
C25 C26 1.374(3) . ?
C26 C27 1.377(2) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 C34 1.378(2) . ?
C29 C30 1.385(2) . ?
C30 C31 1.380(2) . ?
C30 H30 0.9400 . ?
C31 C32 1.390(2) . ?
C31 H31 0.9400 . ?
C32 C33 1.389(2) . ?
C33 C34 1.386(2) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 C37 1.323(5) . ?
C36 H36 0.9400 . ?
C37 C38 1.410(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.358(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.322(4) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
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
N4 S1 N3 C17 0.78(13) . . . . ?
N3 S1 N4 C18 -1.47(13) . . . . ?
C15 N1 C1 C14 0.13(15) . . . . ?
C29 N1 C1 C14 178.62(13) . . . . ?
C15 N1 C1 C2 177.48(15) . . . . ?
C29 N1 C1 C2 -4.0(2) . . . . ?
C14 C1 C2 C3 -176.05(14) . . . . ?
N1 C1 C2 C3 7.0(3) . . . . ?
C14 C1 C2 C7 4.8(2) . . . . ?
N1 C1 C2 C7 -172.12(14) . . . . ?
C7 C2 C3 C4 0.4(2) . . . . ?
C1 C2 C3 C4 -178.69(16) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 0.5(3) . . . . ?
C5 C6 C7 C2 -0.3(2) . . . . ?
C5 C6 C7 C8 179.17(16) . . . . ?
C3 C2 C7 C6 -0.1(2) . . . . ?
C1 C2 C7 C6 179.07(14) . . . . ?
C3 C2 C7 C8 -179.60(14) . . . . ?
C1 C2 C7 C8 -0.4(2) . . . . ?
C6 C7 C8 C13 175.83(14) . . . . ?
C2 C7 C8 C13 -4.7(2) . . . . ?
C6 C7 C8 C9 -4.6(2) . . . . ?
C2 C7 C8 C9 174.90(14) . . . . ?
C13 C8 C9 C10 -0.6(2) . . . . ?
C7 C8 C9 C10 179.85(14) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 -1.8(2) . . . . ?
C11 C12 C13 C14 173.96(15) . . . . ?
C9 C8 C13 C12 1.7(2) . . . . ?
C7 C8 C13 C12 -178.65(13) . . . . ?
C9 C8 C13 C14 -174.21(13) . . . . ?
C7 C8 C13 C14 5.4(2) . . . . ?
C15 N2 C14 C1 1.17(16) . . . . ?
C15 N2 C14 C13 -172.75(14) . . . . ?
N1 C1 C14 N2 -0.81(16) . . . . ?
C2 C1 C14 N2 -178.46(13) . . . . ?
N1 C1 C14 C13 173.46(12) . . . . ?
C2 C1 C14 C13 -4.2(2) . . . . ?
C12 C13 C14 N2 -3.7(2) . . . . ?
C8 C13 C14 N2 172.19(14) . . . . ?
C12 C13 C14 C1 -177.04(14) . . . . ?
C8 C13 C14 C1 -1.1(2) . . . . ?
C14 N2 C15 N1 -1.09(16) . . . . ?
C14 N2 C15 C16 178.33(13) . . . . ?
C1 N1 C15 N2 0.62(16) . . . . ?
C29 N1 C15 N2 -177.83(13) . . . . ?
C1 N1 C15 C16 -178.79(13) . . . . ?
C29 N1 C15 C16 2.8(2) . . . . ?
N2 C15 C16 C21 60.5(2) . . . . ?
N1 C15 C16 C21 -120.10(17) . . . . ?
N2 C15 C16 C17 -113.08(17) . . . . ?
N1 C15 C16 C17 66.3(2) . . . . ?
S1 N3 C17 C16 177.30(13) . . . . ?
S1 N3 C17 C18 0.14(17) . . . . ?
C21 C16 C17 N3 -174.01(15) . . . . ?
C15 C16 C17 N3 -0.1(2) . . . . ?
C21 C16 C17 C18 2.9(2) . . . . ?
C15 C16 C17 C18 176.89(13) . . . . ?
S1 N4 C18 C17 1.68(16) . . . . ?
S1 N4 C18 C19 -176.59(13) . . . . ?
N3 C17 C18 N4 -1.2(2) . . . . ?
C16 C17 C18 N4 -178.55(14) . . . . ?
N3 C17 C18 C19 177.12(14) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
N4 C18 C19 C20 175.32(15) . . . . ?
C17 C18 C19 C20 -2.8(2) . . . . ?
N4 C18 C19 C22 -6.8(2) . . . . ?
C17 C18 C19 C22 175.08(13) . . . . ?
C18 C19 C20 C21 3.2(2) . . . . ?
C22 C19 C20 C21 -174.73(14) . . . . ?
C17 C16 C21 C20 -2.7(2) . . . . ?
C15 C16 C21 C20 -176.70(14) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C20 C19 C22 C23 -154.29(15) . . . . ?
C18 C19 C22 C23 28.0(2) . . . . ?
C20 C19 C22 C27 27.4(2) . . . . ?
C18 C19 C22 C27 -150.32(15) . . . . ?
C27 C22 C23 C24 1.1(2) . . . . ?
C19 C22 C23 C24 -177.17(14) . . . . ?
C22 C23 C24 C25 0.3(2) . . . . ?
C28 O2 C25 C26 174.03(16) . . . . ?
C28 O2 C25 C24 -6.1(3) . . . . ?
C23 C24 C25 O2 178.14(16) . . . . ?
C23 C24 C25 C26 -1.9(2) . . . . ?
O2 C25 C26 C27 -177.99(16) . . . . ?
C24 C25 C26 C27 2.1(3) . . . . ?
C25 C26 C27 C22 -0.6(3) . . . . ?
C23 C22 C27 C26 -1.0(2) . . . . ?
C19 C22 C27 C26 177.37(16) . . . . ?
C15 N1 C29 C34 -98.05(19) . . . . ?
C1 N1 C29 C34 83.78(19) . . . . ?
C15 N1 C29 C30 88.13(19) . . . . ?
C1 N1 C29 C30 -90.04(18) . . . . ?
C34 C29 C30 C31 -0.9(2) . . . . ?
N1 C29 C30 C31 172.90(14) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C35 O1 C32 C33 -2.4(2) . . . . ?
C35 O1 C32 C31 176.65(17) . . . . ?
C30 C31 C32 O1 -178.08(15) . . . . ?
C30 C31 C32 C33 1.1(3) . . . . ?
O1 C32 C33 C34 177.90(15) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C30 C29 C34 C33 0.8(2) . . . . ?
N1 C29 C34 C33 -172.97(14) . . . . ?
C32 C33 C34 C29 0.2(2) . . . . ?
C40 N5 C36 C37 0.1(4) . . . . ?
N5 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C38 C39 C40 N5 0.3(5) . . . . ?
C36 N5 C40 C39 -0.2(5) . . . . ?
