#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:23:09 +0300 (Fri, 05 May 2023) $
#$Revision: 283206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246487.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_7246487
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         'C35 H24 N4 O2 S, C6 H6'
_chemical_formula_sum            'C41 H30 N4 O2 S'
_chemical_formula_weight         642.75
_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     dual
_audit_creation_date             2022-12-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2023-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.8666(4)
_cell_length_b                   10.41560(10)
_cell_length_c                   23.2099(4)
_cell_measurement_reflns_used    10063
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      72.92
_cell_measurement_theta_min      4.35
_cell_volume                     6402.89(17)
_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    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17502
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.310
_diffrn_reflns_theta_min         4.008
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.379
_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_colour_primary    yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0763P)²+4.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5578
_reflns_number_total             6248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01705a2.cif
_cod_data_source_block           ygt062
_cod_depositor_comments
'Adding full bibliography for 7246486--7246491.cif.'
_cod_database_code               7246487
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.476
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C36A) = Uanis(C41) = Uanis(C41A) = Uanis(C40) = Uanis(C40A) = Uanis(C39)
= Uanis(C39A) = Uanis(C38) = Uanis(C38A) = Uanis(C37) = Uanis(C37A) = Uanis(C36)
3. Others
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=Sof(H40A)=Sof(C41A)=Sof(H41A)=1-FVAR(1)
 Sof(C41)=Sof(H41)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C4(H4), C23(H23), C27(H27), C31(H31), C21(H21), C20(H20), C30(H30),
 C34(H34), C7(H7), C26(H26), C10(H10), C33(H33), C5(H5), C6(H6), C13(H13),
 C12(H12), C11(H11), C41(H41), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C41A(H41A)
4.b Fitted hexagon refined as free rotating group:
 C41(C36,C37,C38,C39,C40), C36A(C37A,C38A,C39A,C40A,C41A)
4.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.39508(2) 0.65713(6) 0.40217(3) 0.0672(2) Uani 1 1 d . . . . .
O1 O 0.17578(6) 0.77277(12) 0.45434(7) 0.0524(4) Uani 1 1 d . . . . .
O2 O 0.60052(5) 0.78098(16) 0.72971(6) 0.0552(4) Uani 1 1 d . . . . .
N1 N 0.27201(5) 0.32918(13) 0.41438(6) 0.0368(3) Uani 1 1 d . . . . .
N2 N 0.32719(5) 0.17119(13) 0.41748(6) 0.0372(3) Uani 1 1 d . . . . .
N4 N 0.43456(7) 0.65281(16) 0.46959(8) 0.0519(4) Uani 1 1 d . . . . .
N3 N 0.36094(6) 0.53222(17) 0.40215(7) 0.0520(4) Uani 1 1 d . . . . .
C15 C 0.24495(6) 0.23176(15) 0.37773(7) 0.0355(4) Uani 1 1 d . . . . .
C2 C 0.28011(6) 0.13661(15) 0.38034(7) 0.0348(3) Uani 1 1 d . . . . .
C22 C 0.49117(6) 0.57352(17) 0.59872(8) 0.0381(4) Uani 1 1 d . . . . .
C1 C 0.32097(6) 0.28762(16) 0.43654(7) 0.0367(4) Uani 1 1 d . . . . .
C3 C 0.26765(7) 0.02393(15) 0.34284(7) 0.0360(4) Uani 1 1 d . . . . .
C14 C 0.19290(7) 0.22175(16) 0.34140(8) 0.0376(4) Uani 1 1 d . . . . .
C19 C 0.44943(6) 0.50162(16) 0.55586(7) 0.0369(4) Uani 1 1 d . . . . .
C17 C 0.38007(6) 0.47925(17) 0.45735(8) 0.0388(4) Uani 1 1 d . . . . .
C8 C 0.21813(7) 0.01496(16) 0.30232(8) 0.0380(4) Uani 1 1 d . . . . .
C29 C 0.25141(6) 0.44970(16) 0.42672(8) 0.0364(4) Uani 1 1 d . . . . .
C16 C 0.36284(7) 0.36331(16) 0.47688(8) 0.0372(4) Uani 1 1 d . . . . .
C9 C 0.18004(7) 0.11173(16) 0.30330(8) 0.0383(4) Uani 1 1 d . . . . .
C18 C 0.42286(6) 0.54752(16) 0.49618(8) 0.0382(4) Uani 1 1 d . . . . .
C24 C 0.56028(7) 0.72772(18) 0.62251(8) 0.0434(4) Uani 1 1 d . . . . .
H24 H 0.581192 0.783426 0.609190 0.052 Uiso 1 1 calc R U . . .
C32 C 0.20179(7) 0.66976(17) 0.44328(8) 0.0411(4) Uani 1 1 d . . . . .
C4 C 0.30380(7) -0.07046(17) 0.34350(8) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.336344 -0.064832 0.371597 0.050 Uiso 1 1 calc R U . . .
C23 C 0.52287(7) 0.65760(17) 0.58084(8) 0.0417(4) Uani 1 1 d . . . . .
H23 H 0.518779 0.667059 0.539304 0.050 Uiso 1 1 calc R U . . .
C27 C 0.49949(7) 0.56060(19) 0.66133(8) 0.0437(4) Uani 1 1 d . . . . .
H27 H 0.479332 0.503483 0.675126 0.052 Uiso 1 1 calc R U . . .
C31 C 0.21943(7) 0.65983(17) 0.39370(9) 0.0435(4) Uani 1 1 d . . . . .
H31 H 0.214606 0.727749 0.365806 0.052 Uiso 1 1 calc R U . . .
C21 C 0.39029(7) 0.31918(17) 0.53282(8) 0.0425(4) Uani 1 1 d . . . . .
H21 H 0.380913 0.241004 0.546502 0.051 Uiso 1 1 calc R U . . .
C20 C 0.43234(7) 0.38658(18) 0.57105(8) 0.0432(4) Uani 1 1 d . . . . .
H20 H 0.449553 0.350598 0.608996 0.052 Uiso 1 1 calc R U . . .
C30 C 0.24424(7) 0.54892(17) 0.38559(8) 0.0419(4) Uani 1 1 d . . . . .
H30 H 0.256160 0.541496 0.352034 0.050 Uiso 1 1 calc R U . . .
C34 C 0.23446(7) 0.46028(17) 0.47661(8) 0.0432(4) Uani 1 1 d . . . . .
H34 H 0.239728 0.392632 0.504701 0.052 Uiso 1 1 calc R U . . .
C7 C 0.20736(7) -0.09002(19) 0.26177(8) 0.0452(4) Uani 1 1 d . . . . .
H7 H 0.174816 -0.098517 0.233926 0.054 Uiso 1 1 calc R U . . .
C25 C 0.56659(7) 0.71501(18) 0.68392(8) 0.0426(4) Uani 1 1 d . . . . .
C26 C 0.53644(7) 0.6296(2) 0.70287(8) 0.0475(4) Uani 1 1 d . . . . .
H26 H 0.541304 0.618844 0.744508 0.057 Uiso 1 1 calc R U . . .
C10 C 0.12954(7) 0.09835(19) 0.26659(9) 0.0479(4) Uani 1 1 d . . . . .
H10 H 0.120333 0.026347 0.241110 0.058 Uiso 1 1 calc R U . . .
C33 C 0.20989(8) 0.56988(18) 0.48508(9) 0.0474(4) Uani 1 1 d . . . . .
H33 H 0.198580 0.577310 0.519098 0.057 Uiso 1 1 calc R U . . .
C5 C 0.29176(8) -0.17113(18) 0.30319(9) 0.0473(4) Uani 1 1 d . . . . .
H5 H 0.316099 -0.233741 0.303375 0.057 Uiso 1 1 calc R U . . .
C6 C 0.24350(8) -0.17979(19) 0.26225(9) 0.0485(4) Uani 1 1 d . . . . .
H6 H 0.235454 -0.248156 0.234456 0.058 Uiso 1 1 calc R U . . .
C13 C 0.15494(7) 0.31162(19) 0.34113(9) 0.0463(4) Uani 1 1 d . . . . .
H13 H 0.163168 0.384146 0.366401 0.056 Uiso 1 1 calc R U . . .
C12 C 0.10626(8) 0.2946(2) 0.30457(10) 0.0548(5) Uani 1 1 d . . . . .
H12 H 0.081428 0.355508 0.304828 0.066 Uiso 1 1 calc R U . . .
C11 C 0.09342(8) 0.1873(2) 0.26695(10) 0.0554(5) Uani 1 1 d . . . . .
H11 H 0.059988 0.176083 0.241843 0.066 Uiso 1 1 calc R U . . .
C28 C 0.62953(8) 0.8776(2) 0.71303(11) 0.0577(5) Uani 1 1 d . . . . .
H28A H 0.607141 0.941194 0.687966 0.086 Uiso 1 1 calc R U . . .
H28B H 0.649899 0.839171 0.690480 0.086 Uiso 1 1 calc R U . . .
H28C H 0.651405 0.918521 0.749237 0.086 Uiso 1 1 calc R U . . .
C35 C 0.16443(10) 0.8733(2) 0.41057(12) 0.0609(6) Uani 1 1 d . . . . .
H35A H 0.144117 0.839494 0.371684 0.091 Uiso 1 1 calc R U . . .
H35B H 0.195590 0.908274 0.406854 0.091 Uiso 1 1 calc R U . . .
H35C H 0.145857 0.940431 0.423343 0.091 Uiso 1 1 calc R U . . .
C41 C 0.4359(2) 0.9015(6) 0.6099(5) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H41 H 0.412835 0.835627 0.609766 0.095 Uiso 0.322(5) 1 calc R U P A 1
C36 C 0.4717(3) 0.9378(7) 0.6639(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H36 H 0.472806 0.896448 0.700333 0.095 Uiso 0.322(5) 1 calc R U P A 1
C37 C 0.5058(2) 1.0353(7) 0.6642(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H37 H 0.530010 1.059845 0.700713 0.095 Uiso 0.322(5) 1 calc R U P A 1
C38 C 0.5042(3) 1.0965(6) 0.6104(4) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H38 H 0.527244 1.162423 0.610525 0.095 Uiso 0.322(5) 1 calc R U P A 1
C39 C 0.4684(3) 1.0602(7) 0.5563(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H39 H 0.467273 1.101606 0.519957 0.095 Uiso 0.322(5) 1 calc R U P A 1
C40 C 0.4343(3) 0.9627(8) 0.5561(3) 0.0788(5) Uani 0.322(5) 1 d G . P A 1
H40 H 0.410069 0.938208 0.519576 0.095 Uiso 0.322(5) 1 calc R U P A 1
C36A C 0.45836(14) 0.9210(3) 0.64396(18) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H36A H 0.447822 0.865633 0.669658 0.095 Uiso 0.678(5) 1 calc R U P A 2
C37A C 0.49908(12) 1.0029(4) 0.66792(10) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H37A H 0.516081 1.002902 0.709817 0.095 Uiso 0.678(5) 1 calc R U P A 2
C38A C 0.51467(11) 1.0848(3) 0.62993(17) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H38A H 0.542208 1.140183 0.646128 0.095 Uiso 0.678(5) 1 calc R U P A 2
C39A C 0.48954(16) 1.0848(3) 0.56797(15) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H39A H 0.500076 1.140197 0.542278 0.095 Uiso 0.678(5) 1 calc R U P A 2
C40A C 0.44881(14) 1.0029(4) 0.54401(11) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H40A H 0.431817 1.002929 0.502117 0.095 Uiso 0.678(5) 1 calc R U P A 2
C41A C 0.43323(10) 0.9210(3) 0.5820(2) 0.0788(5) Uani 0.678(5) 1 d G . P A 2
H41A H 0.405689 0.865646 0.565806 0.095 Uiso 0.678(5) 1 calc R U P A 2
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
N4 S1 N3 101.70(9) . . ?
C32 O1 C35 117.22(15) . . ?
C25 O2 C28 117.35(16) . . ?
C15 N1 C29 125.69(14) . . ?
C1 N1 C15 106.69(13) . . ?
C1 N1 C29 127.62(14) . . ?
C1 N2 C2 104.57(14) . . ?
C18 N4 S1 106.17(13) . . ?
C17 N3 S1 105.78(13) . . ?
N1 C15 C14 132.07(15) . . ?
C2 C15 N1 104.78(14) . . ?
C2 C15 C14 123.12(15) . . ?
N2 C2 C15 111.40(14) . . ?
N2 C2 C3 126.66(15) . . ?
C15 C2 C3 121.63(15) . . ?
C23 C22 C19 123.80(16) . . ?
C23 C22 C27 116.85(16) . . ?
C27 C22 C19 119.33(16) . . ?
N1 C1 C16 124.59(15) . . ?
N2 C1 N1 112.54(15) . . ?
N2 C1 C16 122.86(15) . . ?
C8 C3 C2 117.37(15) . . ?
C4 C3 C2 121.83(16) . . ?
C4 C3 C8 120.70(16) . . ?
C9 C14 C15 115.86(15) . . ?
C13 C14 C15 124.96(16) . . ?
C13 C14 C9 119.18(16) . . ?
C18 C19 C22 122.89(16) . . ?
C20 C19 C22 122.13(16) . . ?
C20 C19 C18 114.96(16) . . ?
N3 C17 C16 125.33(16) . . ?
N3 C17 C18 113.58(16) . . ?
C16 C17 C18 121.01(16) . . ?
C3 C8 C9 120.39(15) . . ?
C3 C8 C7 117.16(16) . . ?
C7 C8 C9 122.45(16) . . ?
C30 C29 N1 119.65(14) . . ?
C30 C29 C34 120.39(15) . . ?
C34 C29 N1 119.65(15) . . ?
C17 C16 C1 121.93(15) . . ?
C21 C16 C1 121.46(16) . . ?
C21 C16 C17 116.31(16) . . ?
C14 C9 C8 121.22(16) . . ?
C10 C9 C14 117.85(16) . . ?
C10 C9 C8 120.93(16) . . ?
N4 C18 C19 126.01(16) . . ?
N4 C18 C17 112.75(16) . . ?
C19 C18 C17 121.23(16) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C25 C24 C23 119.55(17) . . ?
O1 C32 C31 124.09(16) . . ?
O1 C32 C33 115.95(15) . . ?
C31 C32 C33 119.96(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.25(18) . . ?
C5 C4 H4 119.9 . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 122.03(17) . . ?
C24 C23 H23 119.0 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.46(17) . . ?
C26 C27 H27 119.3 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.58(16) . . ?
C30 C31 H31 120.2 . . ?
C16 C21 H21 118.7 . . ?
C16 C21 C20 122.58(17) . . ?
C20 C21 H21 118.7 . . ?
C19 C20 C21 123.79(17) . . ?
C19 C20 H20 118.1 . . ?
C21 C20 H20 118.1 . . ?
C29 C30 C31 120.04(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.98(16) . . ?
C33 C34 H34 120.0 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 C8 121.25(18) . . ?
C6 C7 H7 119.4 . . ?
O2 C25 C24 125.91(17) . . ?
O2 C25 C26 114.62(16) . . ?
C26 C25 C24 119.47(17) . . ?
C27 C26 C25 120.60(17) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C9 C10 H10 119.1 . . ?
C11 C10 C9 121.84(19) . . ?
C11 C10 H10 119.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.03(16) . . ?
C34 C33 H33 120.0 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.66(18) . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.94(17) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.92(18) . . ?
C12 C13 H13 119.5 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.23(19) . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 119.98(19) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
O2 C28 H28A 109.5 . . ?
O2 C28 H28B 109.5 . . ?
O2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C35 H35A 109.5 . . ?
O1 C35 H35B 109.5 . . ?
O1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C36 H36 120.0 . . ?
C41 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C37A C36A C41A 120.0 . . ?
C41A C36A H36A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C39A C40A C41A 120.0 . . ?
C41A C40A H40A 120.0 . . ?
C36A C41A H41A 120.0 . . ?
C40A C41A C36A 120.0 . . ?
C40A C41A H41A 120.0 . . ?
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 1.6095(17) . ?
S1 N3 1.6115(17) . ?
O1 C32 1.363(2) . ?
O1 C35 1.424(3) . ?
O2 C25 1.368(2) . ?
O2 C28 1.418(3) . ?
N1 C15 1.387(2) . ?
N1 C1 1.370(2) . ?
N1 C29 1.445(2) . ?
N2 C2 1.375(2) . ?
N2 C1 1.321(2) . ?
N4 C18 1.347(2) . ?
N3 C17 1.344(2) . ?
C15 C2 1.382(2) . ?
C15 C14 1.437(2) . ?
C2 C3 1.438(2) . ?
C22 C19 1.478(2) . ?
C22 C23 1.395(3) . ?
C22 C27 1.405(2) . ?
C1 C16 1.477(2) . ?
C3 C8 1.411(2) . ?
C3 C4 1.404(2) . ?
C14 C9 1.424(2) . ?
C14 C13 1.411(2) . ?
C19 C18 1.435(2) . ?
C19 C20 1.375(3) . ?
C17 C16 1.425(2) . ?
C17 C18 1.439(2) . ?
C8 C9 1.469(2) . ?
C8 C7 1.413(2) . ?
C29 C30 1.379(2) . ?
C29 C34 1.384(2) . ?
C16 C21 1.366(3) . ?
C9 C10 1.407(3) . ?
C24 H24 0.9400 . ?
C24 C23 1.389(3) . ?
C24 C25 1.387(3) . ?
C32 C31 1.389(3) . ?
C32 C33 1.392(3) . ?
C4 H4 0.9400 . ?
C4 C5 1.376(3) . ?
C23 H23 0.9400 . ?
C27 H27 0.9400 . ?
C27 C26 1.375(3) . ?
C31 H31 0.9400 . ?
C31 C30 1.389(2) . ?
C21 H21 0.9400 . ?
C21 C20 1.417(3) . ?
C20 H20 0.9400 . ?
C30 H30 0.9400 . ?
C34 H34 0.9400 . ?
C34 C33 1.376(3) . ?
C7 H7 0.9400 . ?
C7 C6 1.372(3) . ?
C25 C26 1.385(3) . ?
C26 H26 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.370(3) . ?
C33 H33 0.9400 . ?
C5 H5 0.9400 . ?
C5 C6 1.387(3) . ?
C6 H6 0.9400 . ?
C13 H13 0.9400 . ?
C13 C12 1.369(3) . ?
C12 H12 0.9400 . ?
C12 C11 1.395(3) . ?
C11 H11 0.9400 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C41 H41 0.9400 . ?
C41 C36 1.3900 . ?
C41 C40 1.3900 . ?
C36 H36 0.9400 . ?
C36 C37 1.3900 . ?
C37 H37 0.9400 . ?
C37 C38 1.3900 . ?
C38 H38 0.9400 . ?
C38 C39 1.3900 . ?
C39 H39 0.9400 . ?
C39 C40 1.3900 . ?
C40 H40 0.9400 . ?
C36A H36A 0.9400 . ?
C36A C37A 1.3900 . ?
C36A C41A 1.3900 . ?
C37A H37A 0.9400 . ?
C37A C38A 1.3900 . ?
C38A H38A 0.9400 . ?
C38A C39A 1.3900 . ?
C39A H39A 0.9400 . ?
C39A C40A 1.3900 . ?
C40A H40A 0.9400 . ?
C40A C41A 1.3900 . ?
C41A H41A 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
S1 N4 C18 C19 177.14(14) . . . . ?
S1 N4 C18 C17 -1.33(19) . . . . ?
S1 N3 C17 C16 -177.33(14) . . . . ?
S1 N3 C17 C18 -0.5(2) . . . . ?
O1 C32 C31 C30 -178.05(18) . . . . ?
O1 C32 C33 C34 178.01(18) . . . . ?
O2 C25 C26 C27 177.62(18) . . . . ?
N1 C15 C2 N2 0.73(18) . . . . ?
N1 C15 C2 C3 -173.34(14) . . . . ?
N1 C15 C14 C9 172.16(16) . . . . ?
N1 C15 C14 C13 -7.8(3) . . . . ?
N1 C1 C16 C17 -65.2(2) . . . . ?
N1 C1 C16 C21 121.32(19) . . . . ?
N1 C29 C30 C31 172.93(16) . . . . ?
N1 C29 C34 C33 -173.02(17) . . . . ?
N2 C2 C3 C8 -172.09(15) . . . . ?
N2 C2 C3 C4 4.2(3) . . . . ?
N2 C1 C16 C17 114.24(19) . . . . ?
N2 C1 C16 C21 -59.2(2) . . . . ?
N4 S1 N3 C17 -0.28(16) . . . . ?
N3 S1 N4 C18 0.97(16) . . . . ?
N3 C17 C16 C1 0.4(3) . . . . ?
N3 C17 C16 C21 174.11(18) . . . . ?
N3 C17 C18 N4 1.2(2) . . . . ?
N3 C17 C18 C19 -177.32(16) . . . . ?
C15 N1 C1 N2 -0.65(19) . . . . ?
C15 N1 C1 C16 178.88(15) . . . . ?
C15 N1 C29 C30 -81.9(2) . . . . ?
C15 N1 C29 C34 91.7(2) . . . . ?
C15 C2 C3 C8 1.0(2) . . . . ?
C15 C2 C3 C4 177.31(15) . . . . ?
C15 C14 C9 C8 0.6(2) . . . . ?
C15 C14 C9 C10 -179.58(15) . . . . ?
C15 C14 C13 C12 179.49(18) . . . . ?
C2 N2 C1 N1 1.06(18) . . . . ?
C2 N2 C1 C16 -178.47(15) . . . . ?
C2 C15 C14 C9 -5.5(2) . . . . ?
C2 C15 C14 C13 174.62(16) . . . . ?
C2 C3 C8 C9 -5.7(2) . . . . ?
C2 C3 C8 C7 174.44(15) . . . . ?
C2 C3 C4 C5 -174.14(16) . . . . ?
C22 C19 C18 N4 6.2(3) . . . . ?
C22 C19 C18 C17 -175.49(15) . . . . ?
C22 C19 C20 C21 175.55(16) . . . . ?
C22 C27 C26 C25 0.3(3) . . . . ?
C1 N1 C15 C2 -0.07(17) . . . . ?
C1 N1 C15 C14 -178.01(17) . . . . ?
C1 N1 C29 C30 99.0(2) . . . . ?
C1 N1 C29 C34 -87.3(2) . . . . ?
C1 N2 C2 C15 -1.10(18) . . . . ?
C1 N2 C2 C3 172.60(15) . . . . ?
C1 C16 C21 C20 176.49(16) . . . . ?
C3 C8 C9 C14 5.0(2) . . . . ?
C3 C8 C9 C10 -174.82(16) . . . . ?
C3 C8 C7 C6 0.5(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C14 C15 C2 N2 178.90(15) . . . . ?
C14 C15 C2 C3 4.8(2) . . . . ?
C14 C9 C10 C11 0.0(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C19 C22 C23 C24 177.09(16) . . . . ?
C19 C22 C27 C26 -177.19(17) . . . . ?
C17 C16 C21 C20 2.7(3) . . . . ?
C8 C3 C4 C5 2.0(3) . . . . ?
C8 C9 C10 C11 179.84(18) . . . . ?
C8 C7 C6 C5 0.8(3) . . . . ?
C29 N1 C15 C2 -179.27(14) . . . . ?
C29 N1 C15 C14 2.8(3) . . . . ?
C29 N1 C1 N2 178.54(15) . . . . ?
C29 N1 C1 C16 -1.9(3) . . . . ?
C29 C34 C33 C32 0.4(3) . . . . ?
C16 C17 C18 N4 178.24(16) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C16 C21 C20 C19 0.1(3) . . . . ?
C9 C14 C13 C12 -0.4(3) . . . . ?
C9 C8 C7 C6 -179.29(17) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C18 C19 C20 C21 -2.9(3) . . . . ?
C18 C17 C16 C1 -176.29(15) . . . . ?
C18 C17 C16 C21 -2.5(2) . . . . ?
C24 C25 C26 C27 -1.9(3) . . . . ?
C32 C31 C30 C29 -0.2(3) . . . . ?
C4 C3 C8 C9 177.92(15) . . . . ?
C4 C3 C8 C7 -1.9(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C23 C22 C19 C18 -28.4(3) . . . . ?
C23 C22 C19 C20 153.33(17) . . . . ?
C23 C22 C27 C26 1.3(3) . . . . ?
C23 C24 C25 O2 -177.60(18) . . . . ?
C23 C24 C25 C26 1.9(3) . . . . ?
C27 C22 C19 C18 150.04(17) . . . . ?
C27 C22 C19 C20 -28.3(2) . . . . ?
C27 C22 C23 C24 -1.3(3) . . . . ?
C31 C32 C33 C34 -1.3(3) . . . . ?
C20 C19 C18 N4 -175.41(17) . . . . ?
C20 C19 C18 C17 2.9(2) . . . . ?
C30 C29 C34 C33 0.6(3) . . . . ?
C34 C29 C30 C31 -0.7(3) . . . . ?
C7 C8 C9 C14 -175.15(16) . . . . ?
C7 C8 C9 C10 5.0(3) . . . . ?
C25 C24 C23 C22 -0.2(3) . . . . ?
C33 C32 C31 C30 1.2(3) . . . . ?
C13 C14 C9 C8 -179.53(15) . . . . ?
C13 C14 C9 C10 0.3(2) . . . . ?
C13 C12 C11 C10 0.1(3) . . . . ?
C28 O2 C25 C24 4.7(3) . . . . ?
C28 O2 C25 C26 -174.80(18) . . . . ?
C35 O1 C32 C31 2.8(3) . . . . ?
C35 O1 C32 C33 -176.5(2) . . . . ?
C41 C36 C37 C38 0.0 . . . . ?
C36 C41 C40 C39 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C36A C41A C40A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C41A 0.0 . . . . ?
C39A C40A C41A C36A 0.0 . . . . ?
C41A C36A C37A C38A 0.0 . . . . ?
