#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:08:35 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127064.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_7127064
loop_
_publ_author_name
'Andrés Castán, José María'
'Dalinot, Clément'
'Dayneko, Sergey'
'Abad Galan, Laura'
'Simón Marqués, Pablo'
'Alévêque, Olivier'
'Allain, Magali'
'Maury, Olivier'
'Favereau, Ludovic'
'Blanchard, Philippe'
'Welch, Gregory C.'
'Cabanetos, Clément'
_publ_section_title
;
 Synthesis, characterization and use of benzothioxanthene imide based
 dimers.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10131
_journal_page_last               10134
_journal_paper_doi               10.1039/d0cc04556j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C46 H36 N2 O4 S2, 2 (C H Cl3)'
_chemical_formula_sum            'C48 H38 Cl6 N2 O4 S2'
_chemical_formula_weight         983.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-01-20T14:32:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-29 deposited with the CCDC.	2020-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.284(2)
_cell_angle_beta                 87.291(2)
_cell_angle_gamma                83.287(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3061(2)
_cell_length_b                   13.3044(3)
_cell_length_c                   18.0105(4)
_cell_measurement_reflns_used    12919
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.942
_cell_measurement_theta_min      3.34
_cell_volume                     2198.16(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material
'WinGX publication routines (Farrugia, V2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19226
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         76.351
_diffrn_reflns_theta_min         2.472
_exptl_absorpt_coefficient_mu    4.848
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0758P)²+2.1944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0
_reflns_number_gt                8213
_reflns_number_total             8795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04556j2.cif
_cod_data_source_block           jma303-150k
_cod_depositor_comments
'Adding full bibliography for 7127062--7127065.cif.'
_cod_database_code               7127064
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_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
C1 C 1.0164(2) 0.09215(16) 0.60660(12) 0.0253(4) Uani 1 1 d . . . . .
C2 C 1.1230(2) 0.05444(17) 0.55674(13) 0.0287(4) Uani 1 1 d . . . . .
H2 H 1.106912 0.06313 0.505702 0.034 Uiso 1 1 calc R U . . .
C3 C 1.2518(2) 0.00446(19) 0.58278(14) 0.0338(5) Uani 1 1 d . . . . .
H3 H 1.32273 -0.021071 0.54962 0.041 Uiso 1 1 calc R U . . .
C4 C 1.2749(3) -0.0074(3) 0.65887(16) 0.0468(7) Uani 1 1 d . . . . .
H4 H 1.361135 -0.042065 0.676874 0.056 Uiso 1 1 calc R U . . .
C5 C 1.1712(3) 0.0316(3) 0.70811(14) 0.0441(6) Uani 1 1 d . . . . .
H5 H 1.189484 0.023287 0.758913 0.053 Uiso 1 1 calc R U . . .
C6 C 1.0384(2) 0.08362(18) 0.68372(12) 0.0294(4) Uani 1 1 d . . . . .
C7 C 0.9274(2) 0.12328(18) 0.73703(12) 0.0275(4) Uani 1 1 d . . . . .
C8 C 0.7832(2) 0.15999(16) 0.71482(11) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.7405(2) 0.17593(16) 0.63908(11) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.6008(2) 0.21853(16) 0.61992(11) 0.0230(4) Uani 1 1 d . . . . .
C11 C 0.4969(2) 0.23813(16) 0.67644(11) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.402201 0.261949 0.663903 0.03 Uiso 1 1 calc R U . . .
C12 C 0.5330(2) 0.22260(16) 0.75078(11) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.6760(2) 0.18710(16) 0.77053(11) 0.0244(4) Uani 1 1 d . . . . .
C14 C 0.7135(2) 0.18010(17) 0.84619(12) 0.0280(4) Uani 1 1 d . . . . .
C15 C 0.8551(3) 0.1516(2) 0.86528(12) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.880851 0.150761 0.91464 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9599(3) 0.1242(2) 0.81175(13) 0.0344(5) Uani 1 1 d . . . . .
H16 H 1.054892 0.105873 0.826139 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6043(3) 0.20773(18) 0.90435(12) 0.0313(5) Uani 1 1 d . . . . .
C18 C 0.4201(3) 0.24651(18) 0.80847(12) 0.0304(5) Uani 1 1 d . . . . .
C19 C 0.3492(3) 0.2628(2) 0.94157(13) 0.0374(5) Uani 1 1 d . . . . .
H19 H 0.258163 0.277558 0.915112 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3276(4) 0.1726(3) 0.99931(16) 0.0532(7) Uani 1 1 d . . . . .
H20A H 0.41611 0.153626 1.026417 0.064 Uiso 1 1 calc R U . . .
H20B H 0.251754 0.193413 1.034975 0.064 Uiso 1 1 calc R U . . .
C21 C 0.2884(5) 0.0807(3) 0.9672(2) 0.0668(10) Uani 1 1 d . . . . .
H21A H 0.203817 0.099374 0.937936 0.1 Uiso 1 1 calc R U . . .
H21B H 0.268775 0.029201 1.007138 0.1 Uiso 1 1 calc R U . . .
H21C H 0.367354 0.054822 0.936037 0.1 Uiso 1 1 calc R U . . .
C22 C 0.3690(5) 0.3598(3) 0.9738(2) 0.0676(10) Uani 1 1 d . . . . .
H22A H 0.283538 0.378191 1.004466 0.081 Uiso 1 1 calc R U . . .
H22B H 0.450411 0.345975 1.006604 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3938(8) 0.4487(3) 0.9195(3) 0.104(2) Uani 1 1 d . . . . .
H23A H 0.484175 0.434891 0.892626 0.156 Uiso 1 1 calc R U . . .
H23B H 0.396681 0.507282 0.945562 0.156 Uiso 1 1 calc R U . . .
H23C H 0.316565 0.461543 0.88492 0.156 Uiso 1 1 calc R U . . .
C24 C 0.7583(2) 0.50706(16) 0.49729(12) 0.0262(4) Uani 1 1 d . . . . .
C25 C 0.8388(3) 0.57148(18) 0.53039(13) 0.0324(5) Uani 1 1 d . . . . .
H25 H 0.845829 0.565243 0.582098 0.039 Uiso 1 1 calc R U . . .
C26 C 0.9078(3) 0.64419(19) 0.48593(15) 0.0368(5) Uani 1 1 d . . . . .
H26 H 0.960239 0.68781 0.507606 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8985(3) 0.65202(19) 0.40866(15) 0.0370(5) Uani 1 1 d . . . . .
H27 H 0.947637 0.699383 0.378512 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8167(3) 0.58979(18) 0.37653(13) 0.0315(5) Uani 1 1 d . . . . .
H28 H 0.811032 0.596445 0.324738 0.038 Uiso 1 1 calc R U . . .
C29 C 0.7416(2) 0.51653(16) 0.41988(12) 0.0263(4) Uani 1 1 d . . . . .
C30 C 0.6487(2) 0.45413(16) 0.38484(11) 0.0251(4) Uani 1 1 d . . . . .
C31 C 0.5922(2) 0.36783(16) 0.42580(11) 0.0227(4) Uani 1 1 d . . . . .
C32 C 0.6128(2) 0.33817(16) 0.50358(11) 0.0221(4) Uani 1 1 d . . . . .
C33 C 0.5667(2) 0.24804(16) 0.53945(11) 0.0227(4) Uani 1 1 d . . . . .
C34 C 0.4930(2) 0.18736(17) 0.49956(11) 0.0245(4) Uani 1 1 d . . . . .
H34 H 0.464923 0.126389 0.523134 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4612(2) 0.21686(17) 0.42545(11) 0.0245(4) Uani 1 1 d . . . . .
C36 C 0.5090(2) 0.30691(16) 0.38827(11) 0.0235(4) Uani 1 1 d . . . . .
C37 C 0.4731(2) 0.33694(18) 0.31297(11) 0.0271(4) Uani 1 1 d . . . . .
C38 C 0.5253(3) 0.42188(19) 0.27515(12) 0.0311(5) Uani 1 1 d . . . . .
H38 H 0.501145 0.441787 0.225656 0.037 Uiso 1 1 calc R U . . .
C39 C 0.6134(3) 0.47834(18) 0.30988(12) 0.0303(5) Uani 1 1 d . . . . .
H39 H 0.649947 0.533918 0.282382 0.036 Uiso 1 1 calc R U . . .
C40 C 0.3749(2) 0.28087(19) 0.27575(12) 0.0309(5) Uani 1 1 d . . . . .
C41 C 0.3810(2) 0.15112(19) 0.38571(12) 0.0289(5) Uani 1 1 d . . . . .
C42 C 0.2361(3) 0.1305(2) 0.27703(14) 0.0386(6) Uani 1 1 d . . . . .
H42 H 0.231185 0.067219 0.310425 0.046 Uiso 1 1 calc R U . . .
C43 C 0.2938(3) 0.0982(2) 0.20238(16) 0.0468(6) Uani 1 1 d . . . . .
H43A H 0.23654 0.04691 0.189129 0.056 Uiso 1 1 calc R U . . .
H43B H 0.278824 0.156564 0.164844 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4495(3) 0.0565(3) 0.19841(18) 0.0521(7) Uani 1 1 d . . . . .
H44A H 0.508735 0.109752 0.203083 0.078 Uiso 1 1 calc R U . . .
H44B H 0.471487 0.030236 0.151265 0.078 Uiso 1 1 calc R U . . .
H44C H 0.468594 0.00281 0.238336 0.078 Uiso 1 1 calc R U . . .
C45 C 0.0832(3) 0.1826(2) 0.27404(17) 0.0474(7) Uani 1 1 d . . . . .
H45A H 0.082175 0.243552 0.2387 0.057 Uiso 1 1 calc R U . . .
H45B H 0.022701 0.137699 0.254661 0.057 Uiso 1 1 calc R U . . .
C46 C 0.0163(4) 0.2121(3) 0.34688(18) 0.0596(9) Uani 1 1 d . . . . .
H46A H 0.009613 0.152002 0.381409 0.089 Uiso 1 1 calc R U . . .
H46B H -0.078794 0.247086 0.338707 0.089 Uiso 1 1 calc R U . . .
H46C H 0.075311 0.256095 0.367156 0.089 Uiso 1 1 calc R U . . .
C47 C 0.8401(3) 0.2405(3) 0.08867(19) 0.0543(8) Uani 1 1 d . . . . .
H47 H 0.772433 0.24915 0.047732 0.065 Uiso 1 1 calc R U . . .
C48 C 0.8694(4) 0.4855(3) 0.81250(18) 0.0541(8) Uani 1 1 d . . . . .
H48A H 0.797602 0.544217 0.818608 0.065 Uiso 0.603(2) 1 calc R U P A 1
H48B H 0.868921 0.55941 0.801696 0.065 Uiso 0.397(2) 1 calc R U P A 2
N1 N 0.4626(2) 0.23651(15) 0.88295(10) 0.0303(4) Uani 1 1 d . . . . .
N2 N 0.3354(2) 0.19032(16) 0.31328(10) 0.0314(4) Uani 1 1 d . . . . .
O1 O 0.6363(2) 0.20476(16) 0.96957(9) 0.0426(4) Uani 1 1 d . . . . .
O2 O 0.29521(19) 0.27485(17) 0.79220(9) 0.0458(5) Uani 1 1 d . . . . .
O3 O 0.3290(2) 0.31246(15) 0.21368(9) 0.0398(4) Uani 1 1 d . . . . .
O4 O 0.3543(2) 0.06727(14) 0.41349(9) 0.0372(4) Uani 1 1 d . . . . .
S1 S 0.85764(5) 0.14946(4) 0.56434(3) 0.02502(13) Uani 1 1 d . . . . .
S2 S 0.68720(6) 0.41416(4) 0.56044(3) 0.02692(13) Uani 1 1 d . . . . .
Cl1 Cl 0.74178(10) 0.26002(9) 0.17243(6) 0.0765(3) Uani 1 1 d . . . . .
Cl2 Cl 0.93169(10) 0.11707(7) 0.09385(5) 0.0640(2) Uani 1 1 d . . . . .
Cl3 Cl 0.96493(12) 0.32984(8) 0.06969(6) 0.0793(3) Uani 1 1 d . . . . .
Cl4 Cl 0.80729(10) 0.42306(7) 0.74199(5) 0.0614(2) Uani 1 1 d . . . . .
Cl5A Cl 1.03640(16) 0.53789(11) 0.77263(9) 0.0640(4) Uani 0.603(2) 1 d . . P A
1
Cl5B Cl 1.0368(2) 0.4164(2) 0.83494(13) 0.0677(7) Uani 0.397(2) 1 d . . P A 2
Cl6A Cl 0.8962(2) 0.42583(13) 0.89705(8) 0.0794(6) Uani 0.603(2) 1 d . . P A 1
Cl6B Cl 0.7445(3) 0.43886(17) 0.89473(11) 0.0616(6) Uani 0.397(2) 1 d . . 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Cl Cl 0.3639 0.7018 '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
C2 C1 C6 121.6(2) . . ?
C2 C1 S1 114.17(16) . . ?
C6 C1 S1 124.24(17) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.3(2) . . ?
C1 C6 C7 122.3(2) . . ?
C5 C6 C7 121.3(2) . . ?
C16 C7 C8 118.0(2) . . ?
C16 C7 C6 120.3(2) . . ?
C8 C7 C6 121.69(19) . . ?
C9 C8 C13 117.07(19) . . ?
C9 C8 C7 123.73(19) . . ?
C13 C8 C7 119.14(18) . . ?
C10 C9 C8 121.50(18) . . ?
C10 C9 S1 115.32(15) . . ?
C8 C9 S1 123.13(16) . . ?
C11 C10 C9 119.45(18) . . ?
C11 C10 C33 120.75(18) . . ?
C9 C10 C33 119.70(18) . . ?
C12 C11 C10 120.85(19) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.18(19) . . ?
C11 C12 C18 118.87(19) . . ?
C13 C12 C18 120.93(19) . . ?
C12 C13 C14 119.26(19) . . ?
C12 C13 C8 120.64(18) . . ?
C14 C13 C8 120.09(19) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C17 119.6(2) . . ?
C13 C14 C17 120.8(2) . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C7 122.2(2) . . ?
C15 C16 H16 118.9 . . ?
C7 C16 H16 118.9 . . ?
O1 C17 N1 120.7(2) . . ?
O1 C17 C14 121.3(2) . . ?
N1 C17 C14 117.94(19) . . ?
O2 C18 N1 121.1(2) . . ?
O2 C18 C12 121.5(2) . . ?
N1 C18 C12 117.38(19) . . ?
N1 C19 C22 113.0(2) . . ?
N1 C19 C20 112.2(2) . . ?
C22 C19 C20 114.7(2) . . ?
N1 C19 H19 105.3 . . ?
C22 C19 H19 105.3 . . ?
C20 C19 H19 105.3 . . ?
C21 C20 C19 114.4(3) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C19 116.4(3) . . ?
C23 C22 H22A 108.2 . . ?
C19 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C19 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 121.6(2) . . ?
C29 C24 S2 124.16(17) . . ?
C25 C24 S2 114.17(17) . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 119.8(2) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 121.8(2) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 116.7(2) . . ?
C24 C29 C30 122.18(19) . . ?
C28 C29 C30 121.1(2) . . ?
C39 C30 C31 118.0(2) . . ?
C39 C30 C29 120.3(2) . . ?
C31 C30 C29 121.68(18) . . ?
C32 C31 C36 116.76(19) . . ?
C32 C31 C30 123.78(19) . . ?
C36 C31 C30 119.45(18) . . ?
C33 C32 C31 121.48(18) . . ?
C33 C32 S2 115.93(15) . . ?
C31 C32 S2 122.50(16) . . ?
C34 C33 C32 119.75(18) . . ?
C34 C33 C10 121.83(18) . . ?
C32 C33 C10 118.41(18) . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.00(19) . . ?
C34 C35 C41 118.97(19) . . ?
C36 C35 C41 121.01(19) . . ?
C35 C36 C37 119.22(19) . . ?
C35 C36 C31 120.91(18) . . ?
C37 C36 C31 119.9(2) . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 C40 119.8(2) . . ?
C36 C37 C40 120.5(2) . . ?
C37 C38 C39 120.9(2) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C38 C39 C30 122.0(2) . . ?
C38 C39 H39 119 . . ?
C30 C39 H39 119 . . ?
O3 C40 N2 120.6(2) . . ?
O3 C40 C37 121.5(2) . . ?
N2 C40 C37 117.92(19) . . ?
O4 C41 N2 120.9(2) . . ?
O4 C41 C35 122.2(2) . . ?
N2 C41 C35 116.8(2) . . ?
N2 C42 C45 112.1(2) . . ?
N2 C42 C43 113.8(2) . . ?
C45 C42 C43 113.0(2) . . ?
N2 C42 H42 105.7 . . ?
C45 C42 H42 105.7 . . ?
C43 C42 H42 105.7 . . ?
C44 C43 C42 116.3(2) . . ?
C44 C43 H43A 108.2 . . ?
C42 C43 H43A 108.2 . . ?
C44 C43 H43B 108.2 . . ?
C42 C43 H43B 108.2 . . ?
H43A C43 H43B 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C42 115.9(2) . . ?
C46 C45 H45A 108.3 . . ?
C42 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C42 C45 H45B 108.3 . . ?
H45A C45 H45B 107.4 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl3 C47 Cl2 109.54(18) . . ?
Cl3 C47 Cl1 110.23(18) . . ?
Cl2 C47 Cl1 110.8(2) . . ?
Cl3 C47 H47 108.7 . . ?
Cl2 C47 H47 108.7 . . ?
Cl1 C47 H47 108.7 . . ?
Cl6A C48 Cl4 120.8(2) . . ?
Cl4 C48 Cl5B 104.10(18) . . ?
Cl6A C48 Cl5A 110.8(2) . . ?
Cl4 C48 Cl5A 105.53(17) . . ?
Cl4 C48 Cl6B 99.59(19) . . ?
Cl5B C48 Cl6B 102.5(2) . . ?
Cl6A C48 H48A 106.3 . . ?
Cl4 C48 H48A 106.3 . . ?
Cl5A C48 H48A 106.3 . . ?
Cl4 C48 H48B 116.1 . . ?
Cl5B C48 H48B 116.1 . . ?
Cl6B C48 H48B 116.1 . . ?
C17 N1 C18 123.52(19) . . ?
C17 N1 C19 118.80(18) . . ?
C18 N1 C19 117.63(19) . . ?
C40 N2 C41 123.47(19) . . ?
C40 N2 C42 119.57(19) . . ?
C41 N2 C42 116.9(2) . . ?
C9 S1 C1 103.96(10) . . ?
C32 S2 C24 103.90(10) . . ?
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
C1 C2 1.396(3) . ?
C1 C6 1.403(3) . ?
C1 S1 1.747(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.93 . ?
C3 C4 1.385(4) . ?
C3 H3 0.93 . ?
C4 C5 1.377(4) . ?
C4 H4 0.93 . ?
C5 C6 1.407(3) . ?
C5 H5 0.93 . ?
C6 C7 1.471(3) . ?
C7 C16 1.395(3) . ?
C7 C8 1.433(3) . ?
C8 C9 1.424(3) . ?
C8 C13 1.427(3) . ?
C9 C10 1.398(3) . ?
C9 S1 1.734(2) . ?
C10 C11 1.396(3) . ?
C10 C33 1.495(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.93 . ?
C12 C13 1.407(3) . ?
C12 C18 1.477(3) . ?
C13 C14 1.412(3) . ?
C14 C15 1.377(3) . ?
C14 C17 1.472(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O1 1.220(3) . ?
C17 N1 1.389(3) . ?
C18 O2 1.218(3) . ?
C18 N1 1.404(3) . ?
C19 N1 1.499(3) . ?
C19 C22 1.509(4) . ?
C19 C20 1.520(4) . ?
C19 H19 0.98 . ?
C20 C21 1.500(5) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.476(6) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C29 1.399(3) . ?
C24 C25 1.401(3) . ?
C24 S2 1.746(2) . ?
C25 C26 1.380(3) . ?
C25 H25 0.93 . ?
C26 C27 1.389(4) . ?
C26 H26 0.93 . ?
C27 C28 1.379(3) . ?
C27 H27 0.93 . ?
C28 C29 1.406(3) . ?
C28 H28 0.93 . ?
C29 C30 1.475(3) . ?
C30 C39 1.396(3) . ?
C30 C31 1.430(3) . ?
C31 C32 1.426(3) . ?
C31 C36 1.427(3) . ?
C32 C33 1.397(3) . ?
C32 S2 1.739(2) . ?
C33 C34 1.397(3) . ?
C34 C35 1.382(3) . ?
C34 H34 0.93 . ?
C35 C36 1.411(3) . ?
C35 C41 1.478(3) . ?
C36 C37 1.413(3) . ?
C37 C38 1.376(3) . ?
C37 C40 1.475(3) . ?
C38 C39 1.390(3) . ?
C38 H38 0.93 . ?
C39 H39 0.93 . ?
C40 O3 1.225(3) . ?
C40 N2 1.390(3) . ?
C41 O4 1.216(3) . ?
C41 N2 1.413(3) . ?
C42 N2 1.504(3) . ?
C42 C45 1.509(4) . ?
C42 C43 1.515(4) . ?
C42 H42 0.98 . ?
C43 C44 1.491(4) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C46 1.499(4) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 Cl3 1.752(4) . ?
C47 Cl2 1.754(3) . ?
C47 Cl1 1.757(4) . ?
C47 H47 0.98 . ?
C48 Cl6A 1.648(4) . ?
C48 Cl4 1.750(3) . ?
C48 Cl5B 1.753(4) . ?
C48 Cl5A 1.857(4) . ?
C48 Cl6B 1.929(4) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
