#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:08:35 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127062.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_7127062
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         'C27 H27 N O2 S'
_chemical_formula_sum            'C27 H27 N O2 S'
_chemical_formula_weight         429.55
_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             2019-11-27T17:09:17-00:00
_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                113.132(3)
_cell_angle_beta                 90.973(3)
_cell_angle_gamma                96.562(3)
_cell_formula_units_Z            4
_cell_length_a                   7.1857(3)
_cell_length_b                   17.0238(5)
_cell_length_c                   19.6063(6)
_cell_measurement_reflns_used    5930
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      73.95
_cell_measurement_theta_min      2.79
_cell_volume                     2186.09(14)
_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 0.98
_diffrn_measured_fraction_theta_max 0.952
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16912
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        69
_diffrn_reflns_theta_max         74.24
_diffrn_reflns_theta_min         2.456
_exptl_absorpt_coefficient_mu    1.5
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.84985
_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    1.305
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0467
_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)+(0.0626P)²+0.5107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0
_reflns_number_gt                6840
_reflns_number_total             8462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04556j2.cif
_cod_data_source_block           spiro111
_cod_depositor_comments
'Adding full bibliography for 7127062--7127065.cif.'
_cod_database_code               7127062
_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 0.0980(3) 0.81425(13) 0.76549(10) 0.0265(4) Uani 1 1 d . . . . .
C2 C 0.0921(3) 0.83533(14) 0.84186(11) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.100854 0.892744 0.874781 0.038 Uiso 1 1 calc R U . . .
C3 C 0.0735(3) 0.77113(15) 0.86835(11) 0.0353(5) Uani 1 1 d . . . . .
H3 H 0.072016 0.78513 0.919195 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0567(3) 0.68522(14) 0.81875(12) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.040135 0.641679 0.836344 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0647(3) 0.66468(13) 0.74381(11) 0.0307(4) Uani 1 1 d . . . . .
H5 H 0.053892 0.606984 0.711421 0.037 Uiso 1 1 calc R U . . .
C6 C 0.0887(3) 0.72855(12) 0.71453(10) 0.0255(4) Uani 1 1 d . . . . .
C7 C 0.1022(2) 0.70559(12) 0.63430(10) 0.0243(4) Uani 1 1 d . . . . .
C8 C 0.1004(2) 0.76796(12) 0.60208(10) 0.0228(4) Uani 1 1 d . . . . .
C9 C 0.0979(3) 0.85801(12) 0.64391(10) 0.0250(4) Uani 1 1 d . . . . .
C10 C 0.0867(3) 0.91563(12) 0.60950(11) 0.0266(4) Uani 1 1 d . . . . .
C11 C 0.0827(3) 0.88376(13) 0.53205(11) 0.0283(4) Uani 1 1 d . . . . .
H11 H 0.072507 0.921466 0.508793 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0932(3) 0.79838(12) 0.48897(10) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.1017(2) 0.73968(12) 0.52309(10) 0.0234(4) Uani 1 1 d . . . . .
C14 C 0.1147(3) 0.65280(12) 0.47826(10) 0.0249(4) Uani 1 1 d . . . . .
C15 C 0.1270(3) 0.59519(12) 0.51095(11) 0.0280(4) Uani 1 1 d . . . . .
H15 H 0.141596 0.53839 0.481639 0.034 Uiso 1 1 calc R U . . .
C16 C 0.1179(3) 0.62092(12) 0.58723(11) 0.0281(4) Uani 1 1 d . . . . .
H16 H 0.122554 0.580145 0.607595 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1243(3) 0.62333(12) 0.39728(11) 0.0275(4) Uani 1 1 d . . . . .
C18 C 0.0945(3) 0.77002(13) 0.40789(11) 0.0303(4) Uani 1 1 d . . . . .
C19 C 0.1168(3) 0.65639(14) 0.28352(11) 0.0322(4) Uani 1 1 d . . . . .
H19 H 0.077893 0.704431 0.273594 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0206(4) 0.57933(18) 0.23677(13) 0.0470(6) Uani 1 1 d . . . . .
H20A H -0.026812 0.576262 0.186309 0.056 Uiso 1 1 calc R U . . .
H20B H 0.02753 0.527835 0.235471 0.056 Uiso 1 1 calc R U . . .
C21 C -0.2152(4) 0.5786(2) 0.26223(16) 0.0620(8) Uani 1 1 d . . . . .
H21A H -0.214009 0.573101 0.309118 0.093 Uiso 1 1 calc R U . . .
H21B H -0.295549 0.530842 0.226173 0.093 Uiso 1 1 calc R U . . .
H21C H -0.261148 0.631428 0.267776 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3187(3) 0.65365(17) 0.26392(13) 0.0428(5) Uani 1 1 d . . . . .
H22A H 0.364964 0.606402 0.271935 0.051 Uiso 1 1 calc R U . . .
H22B H 0.39324 0.706686 0.297069 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3457(3) 0.64246(15) 0.18405(12) 0.0364(5) Uani 1 1 d . . . . .
H23A H 0.287613 0.586349 0.150866 0.055 Uiso 1 1 calc R U . . .
H23B H 0.477495 0.648272 0.176646 0.055 Uiso 1 1 calc R U . . .
H23C H 0.289217 0.685702 0.174194 0.055 Uiso 1 1 calc R U . . .
C24 C 0.0842(3) 1.01057(12) 0.65365(11) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.01553 1.018185 0.697502 0.036 Uiso 1 1 calc R U . . .
H24B H 0.017335 1.033647 0.623844 0.036 Uiso 1 1 calc R U . . .
C25 C 0.2811(3) 1.06239(13) 0.67810(12) 0.0353(5) Uani 1 1 d . . . . .
H25 H 0.354881 1.032233 0.700153 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3820(4) 1.06866(18) 0.61271(17) 0.0567(7) Uani 1 1 d . . . . .
H26A H 0.312542 1.098425 0.590393 0.085 Uiso 1 1 calc R U . . .
H26B H 0.391808 1.011785 0.576661 0.085 Uiso 1 1 calc R U . . .
H26C H 0.505399 1.099735 0.629684 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2661(4) 1.15159(16) 0.73769(17) 0.0556(7) Uani 1 1 d . . . . .
H27A H 0.388831 1.184191 0.751855 0.083 Uiso 1 1 calc R U . . .
H27B H 0.213001 1.145784 0.780334 0.083 Uiso 1 1 calc R U . . .
H27C H 0.187025 1.1809 0.718352 0.083 Uiso 1 1 calc R U . . .
C28 C 0.3966(3) 0.20051(13) 0.40329(10) 0.0275(4) Uani 1 1 d . . . . .
C29 C 0.3958(3) 0.18437(15) 0.46810(12) 0.0333(4) Uani 1 1 d . . . . .
H29 H 0.394072 0.128325 0.464908 0.04 Uiso 1 1 calc R U . . .
C30 C 0.3975(3) 0.25172(16) 0.53673(12) 0.0370(5) Uani 1 1 d . . . . .
H30 H 0.396237 0.241125 0.579786 0.044 Uiso 1 1 calc R U . . .
C31 C 0.4010(3) 0.33497(15) 0.54109(12) 0.0383(5) Uani 1 1 d . . . . .
H31 H 0.402909 0.380508 0.587202 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4016(3) 0.35062(14) 0.47706(11) 0.0335(4) Uani 1 1 d . . . . .
H32 H 0.402969 0.406938 0.481006 0.04 Uiso 1 1 calc R U . . .
C33 C 0.4003(3) 0.28377(13) 0.40583(10) 0.0264(4) Uani 1 1 d . . . . .
C34 C 0.4041(2) 0.30248(12) 0.33837(10) 0.0251(4) Uani 1 1 d . . . . .
C35 C 0.4075(2) 0.23544(12) 0.26560(10) 0.0238(4) Uani 1 1 d . . . . .
C36 C 0.4061(2) 0.14641(12) 0.25089(10) 0.0247(4) Uani 1 1 d . . . . .
C37 C 0.4156(3) 0.08403(12) 0.17909(11) 0.0266(4) Uani 1 1 d . . . . .
C38 C 0.4235(3) 0.11056(13) 0.11993(11) 0.0283(4) Uani 1 1 d . . . . .
H38 H 0.43179 0.069816 0.072071 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4194(3) 0.19521(12) 0.13056(10) 0.0259(4) Uani 1 1 d . . . . .
C40 C 0.4128(2) 0.25841(12) 0.20295(10) 0.0239(4) Uani 1 1 d . . . . .
C41 C 0.4089(3) 0.34493(12) 0.21259(10) 0.0250(4) Uani 1 1 d . . . . .
C42 C 0.4050(3) 0.40748(12) 0.28247(11) 0.0295(4) Uani 1 1 d . . . . .
H42 H 0.402941 0.464429 0.288752 0.035 Uiso 1 1 calc R U . . .
C43 C 0.4042(3) 0.38633(13) 0.34395(11) 0.0301(4) Uani 1 1 d . . . . .
H43 H 0.403612 0.430162 0.390884 0.036 Uiso 1 1 calc R U . . .
C44 C 0.3970(3) 0.36831(13) 0.14792(11) 0.0281(4) Uani 1 1 d . . . . .
C45 C 0.4236(3) 0.21799(13) 0.06524(11) 0.0304(4) Uani 1 1 d . . . . .
C46 C 0.4003(3) 0.32611(14) 0.01144(11) 0.0313(4) Uani 1 1 d . . . . .
H46 H 0.427736 0.275199 -0.030996 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5480(3) 0.39976(15) 0.01572(13) 0.0371(5) Uani 1 1 d . . . . .
H47A H 0.550369 0.40261 -0.032715 0.045 Uiso 1 1 calc R U . . .
H47B H 0.511575 0.45347 0.05054 0.045 Uiso 1 1 calc R U . . .
C48 C 0.7434(3) 0.39169(19) 0.03949(16) 0.0499(6) Uani 1 1 d . . . . .
H48A H 0.748203 0.399544 0.090761 0.075 Uiso 1 1 calc R U . . .
H48B H 0.831707 0.434838 0.033395 0.075 Uiso 1 1 calc R U . . .
H48C H 0.77454 0.335544 0.009438 0.075 Uiso 1 1 calc R U . . .
C49 C 0.2001(3) 0.33854(16) -0.00396(13) 0.0398(5) Uani 1 1 d . . . . .
H49A H 0.167892 0.389171 0.036529 0.048 Uiso 1 1 calc R U . . .
H49B H 0.11568 0.289224 -0.005159 0.048 Uiso 1 1 calc R U . . .
C50 C 0.1701(3) 0.34908(16) -0.07694(13) 0.0396(5) Uani 1 1 d . . . . .
H50A H 0.242979 0.40127 -0.074165 0.059 Uiso 1 1 calc R U . . .
H50B H 0.039483 0.35176 -0.085593 0.059 Uiso 1 1 calc R U . . .
H50C H 0.208778 0.30084 -0.117002 0.059 Uiso 1 1 calc R U . . .
C51 C 0.4174(3) -0.00994(13) 0.16353(11) 0.0302(4) Uani 1 1 d . . . . .
H51A H 0.487159 -0.014244 0.204445 0.036 Uiso 1 1 calc R U . . .
H51B H 0.483524 -0.035912 0.119051 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2218(3) -0.06163(14) 0.15288(13) 0.0372(5) Uani 1 1 d . . . . .
H52 H 0.148573 -0.029877 0.194179 0.045 Uiso 1 1 calc R U . . .
C53 C 0.1193(4) -0.07219(18) 0.08061(17) 0.0569(7) Uani 1 1 d . . . . .
H53A H 0.189163 -0.103099 0.039416 0.085 Uiso 1 1 calc R U . . .
H53B H 0.107294 -0.016423 0.081005 0.085 Uiso 1 1 calc R U . . .
H53C H -0.003257 -0.103693 0.075829 0.085 Uiso 1 1 calc R U . . .
C54 C 0.2398(4) -0.14874(16) 0.1554(2) 0.0585(7) Uani 1 1 d . . . . .
H54A H 0.11769 -0.181536 0.1475 0.088 Uiso 1 1 calc R U . . .
H54B H 0.295271 -0.140187 0.20313 0.088 Uiso 1 1 calc R U . . .
H54C H 0.317955 -0.179386 0.117264 0.088 Uiso 1 1 calc R U . . .
N1 N 0.1062(2) 0.68273(10) 0.36572(9) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.4108(2) 0.30407(11) 0.07770(9) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.1452(2) 0.54889(9) 0.35852(8) 0.0365(3) Uani 1 1 d . . . . .
O2 O 0.0871(3) 0.82034(11) 0.37778(9) 0.0475(4) Uani 1 1 d . . . . .
O3 O 0.3744(2) 0.44088(9) 0.15500(8) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.4335(3) 0.16438(10) 0.00267(8) 0.0475(4) Uani 1 1 d . . . . .
S1 S 0.11590(7) 0.90266(3) 0.74067(2) 0.02793(12) Uani 1 1 d . . . . .
S2 S 0.39226(7) 0.10820(3) 0.32156(3) 0.02938(12) Uani 1 1 d . . . . .
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'
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 121.42(18) . . ?
C2 C1 S1 114.47(15) . . ?
C6 C1 S1 124.10(15) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C2 C3 C4 119.76(19) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.07(19) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.96(19) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C1 C6 C5 116.66(17) . . ?
C1 C6 C7 122.03(17) . . ?
C5 C6 C7 121.31(18) . . ?
C16 C7 C8 117.98(17) . . ?
C16 C7 C6 119.82(17) . . ?
C8 C7 C6 122.20(17) . . ?
C9 C8 C13 116.87(17) . . ?
C9 C8 C7 124.22(17) . . ?
C13 C8 C7 118.90(17) . . ?
C10 C9 C8 121.96(17) . . ?
C10 C9 S1 116.25(14) . . ?
C8 C9 S1 121.75(14) . . ?
C11 C10 C9 118.48(17) . . ?
C11 C10 C24 119.57(17) . . ?
C9 C10 C24 121.92(17) . . ?
C12 C11 C10 122.18(18) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.69(18) . . ?
C11 C12 C18 119.16(18) . . ?
C13 C12 C18 121.15(18) . . ?
C14 C13 C12 118.93(17) . . ?
C14 C13 C8 120.35(17) . . ?
C12 C13 C8 120.70(17) . . ?
C15 C14 C13 119.54(17) . . ?
C15 C14 C17 119.31(17) . . ?
C13 C14 C17 121.08(17) . . ?
C14 C15 C16 120.73(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C7 122.32(18) . . ?
C15 C16 H16 118.8 . . ?
C7 C16 H16 118.8 . . ?
O1 C17 N1 120.82(18) . . ?
O1 C17 C14 121.35(18) . . ?
N1 C17 C14 117.82(17) . . ?
O2 C18 N1 120.66(18) . . ?
O2 C18 C12 121.66(19) . . ?
N1 C18 C12 117.68(17) . . ?
N1 C19 C20 114.44(17) . . ?
N1 C19 C22 109.86(17) . . ?
C20 C19 C22 116.3(2) . . ?
N1 C19 H19 105 . . ?
C20 C19 H19 105 . . ?
C22 C19 H19 105 . . ?
C21 C20 C19 115.5(2) . . ?
C21 C20 H20A 108.4 . . ?
C19 C20 H20A 108.4 . . ?
C21 C20 H20B 108.4 . . ?
C19 C20 H20B 108.4 . . ?
H20A C20 H20B 107.5 . . ?
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 . . ?
C19 C22 C23 113.32(19) . . ?
C19 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C19 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
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 . . ?
C10 C24 C25 113.67(17) . . ?
C10 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C10 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C27 111.2(2) . . ?
C26 C25 C24 111.71(19) . . ?
C27 C25 C24 109.8(2) . . ?
C26 C25 H25 108 . . ?
C27 C25 H25 108 . . ?
C24 C25 H25 108 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.68(19) . . ?
C33 C28 S2 124.35(15) . . ?
C29 C28 S2 113.97(16) . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 119.69(19) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 122.1(2) . . ?
C31 C32 H32 119 . . ?
C33 C32 H32 119 . . ?
C28 C33 C32 116.43(18) . . ?
C28 C33 C34 122.63(18) . . ?
C32 C33 C34 120.93(18) . . ?
C43 C34 C35 118.10(17) . . ?
C43 C34 C33 120.27(18) . . ?
C35 C34 C33 121.63(17) . . ?
C36 C35 C40 116.82(17) . . ?
C36 C35 C34 124.63(17) . . ?
C40 C35 C34 118.55(17) . . ?
C37 C36 C35 122.33(17) . . ?
C37 C36 S2 115.67(14) . . ?
C35 C36 S2 122.01(14) . . ?
C36 C37 C38 118.29(17) . . ?
C36 C37 C51 122.43(17) . . ?
C38 C37 C51 119.28(18) . . ?
C39 C38 C37 121.90(18) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C40 119.93(17) . . ?
C38 C39 C45 118.83(18) . . ?
C40 C39 C45 121.24(17) . . ?
C39 C40 C41 118.98(17) . . ?
C39 C40 C35 120.70(17) . . ?
C41 C40 C35 120.32(17) . . ?
C42 C41 C40 119.93(17) . . ?
C42 C41 C44 119.11(17) . . ?
C40 C41 C44 120.86(17) . . ?
C41 C42 C43 120.32(18) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C34 122.75(18) . . ?
C42 C43 H43 118.6 . . ?
C34 C43 H43 118.6 . . ?
O3 C44 N2 120.74(17) . . ?
O3 C44 C41 121.54(18) . . ?
N2 C44 C41 117.72(17) . . ?
O4 C45 N2 120.80(18) . . ?
O4 C45 C39 121.88(18) . . ?
N2 C45 C39 117.31(17) . . ?
N2 C46 C49 109.74(17) . . ?
N2 C46 C47 113.30(17) . . ?
C49 C46 C47 114.45(18) . . ?
N2 C46 H46 106.2 . . ?
C49 C46 H46 106.2 . . ?
C47 C46 H46 106.2 . . ?
C48 C47 C46 114.07(19) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 C50 113.37(19) . . ?
C46 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C46 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C37 C51 C52 114.34(17) . . ?
C37 C51 H51A 108.7 . . ?
C52 C51 H51A 108.7 . . ?
C37 C51 H51B 108.7 . . ?
C52 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C53 C52 C54 111.2(2) . . ?
C53 C52 C51 111.2(2) . . ?
C54 C52 C51 109.60(19) . . ?
C53 C52 H52 108.2 . . ?
C54 C52 H52 108.2 . . ?
C51 C52 H52 108.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 N1 C18 123.14(16) . . ?
C17 N1 C19 120.06(16) . . ?
C18 N1 C19 116.56(16) . . ?
C44 N2 C45 123.55(16) . . ?
C44 N2 C46 118.81(16) . . ?
C45 N2 C46 117.54(16) . . ?
C9 S1 C1 104.77(9) . . ?
C28 S2 C36 104.65(9) . . ?
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 1.399(3) . ?
C1 C6 1.400(3) . ?
C1 S1 1.7469(19) . ?
C2 C3 1.377(3) . ?
C2 H2 0.93 . ?
C3 C4 1.392(3) . ?
C3 H3 0.93 . ?
C4 C5 1.374(3) . ?
C4 H4 0.93 . ?
C5 C6 1.412(3) . ?
C5 H5 0.93 . ?
C6 C7 1.472(3) . ?
C7 C16 1.392(3) . ?
C7 C8 1.434(3) . ?
C8 C9 1.429(3) . ?
C8 C13 1.430(3) . ?
C9 C10 1.400(3) . ?
C9 S1 1.7407(19) . ?
C10 C11 1.396(3) . ?
C10 C24 1.507(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.93 . ?
C12 C13 1.410(3) . ?
C12 C18 1.469(3) . ?
C13 C14 1.408(3) . ?
C14 C15 1.376(3) . ?
C14 C17 1.471(3) . ?
C15 C16 1.389(3) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O1 1.223(3) . ?
C17 N1 1.393(3) . ?
C18 O2 1.222(3) . ?
C18 N1 1.401(3) . ?
C19 N1 1.499(2) . ?
C19 C20 1.505(3) . ?
C19 C22 1.509(3) . ?
C19 H19 0.98 . ?
C20 C21 1.493(4) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C25 1.539(3) . ?
C24 H24A 0.97 . ?
C24 H24B 0.97 . ?
C25 C26 1.517(4) . ?
C25 C27 1.526(3) . ?
C25 H25 0.98 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C33 1.396(3) . ?
C28 C29 1.401(3) . ?
C28 S2 1.746(2) . ?
C29 C30 1.382(3) . ?
C29 H29 0.93 . ?
C30 C31 1.383(4) . ?
C30 H30 0.93 . ?
C31 C32 1.382(3) . ?
C31 H31 0.93 . ?
C32 C33 1.412(3) . ?
C32 H32 0.93 . ?
C33 C34 1.477(3) . ?
C34 C43 1.388(3) . ?
C34 C35 1.438(3) . ?
C35 C36 1.426(3) . ?
C35 C40 1.428(3) . ?
C36 C37 1.400(3) . ?
C36 S2 1.7469(18) . ?
C37 C38 1.400(3) . ?
C37 C51 1.508(3) . ?
C38 C39 1.376(3) . ?
C38 H38 0.93 . ?
C39 C40 1.410(3) . ?
C39 C45 1.477(3) . ?
C40 C41 1.413(3) . ?
C41 C42 1.369(3) . ?
C41 C44 1.474(3) . ?
C42 C43 1.387(3) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 O3 1.218(3) . ?
C44 N2 1.396(3) . ?
C45 O4 1.217(3) . ?
C45 N2 1.402(3) . ?
C46 N2 1.490(2) . ?
C46 C49 1.520(3) . ?
C46 C47 1.522(3) . ?
C46 H46 0.98 . ?
C47 C48 1.510(3) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 C50 1.525(3) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.535(3) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C53 1.522(4) . ?
C52 C54 1.523(3) . ?
C52 H52 0.98 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54 H54A 0.96 . ?
C54 H54B 0.96 . ?
C54 H54C 0.96 . ?
