#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:08:35 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/70/7127065.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_7127065
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         '3(C54 H52 N2 O4 S2), 2 (C7 H8)'
_chemical_formula_sum            'C176 H172 N6 O12 S6'
_chemical_formula_weight         2755.55
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-02-06T11:52:59-00:00
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   45.615(2)
_cell_length_b                   45.615(2)
_cell_length_c                   12.3835(6)
_cell_measurement_reflns_used    3459
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      56.621
_cell_measurement_theta_min      3.344
_cell_volume                     22314.6(18)
_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 0.983
_diffrn_measured_fraction_theta_max 0.979
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34107
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        72
_diffrn_reflns_theta_max         72.327
_diffrn_reflns_theta_min         3.356
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89591
_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            orange
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       prism
_exptl_crystal_F_000             8772
_exptl_crystal_size_max          0.107
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         9604
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.1118
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3372
_refine_ls_wR_factor_ref         0.3908
_reflns_Friedel_coverage         0
_reflns_number_gt                4663
_reflns_number_total             9604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04556j2.cif
_cod_data_source_block           platon_sq_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7127062--7127065.cif.'
_cod_original_cell_volume        22315(2)
_cod_database_code               7127065
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.80014(12) 0.65933(13) 0.3203(4) 0.0975(13) Uani 1 1 d . . . . .
C2 C 0.80278(14) 0.67826(14) 0.2281(5) 0.1057(15) Uani 1 1 d . . . . .
H2 H 0.812044 0.701573 0.233671 0.127 Uiso 1 1 calc R U . . .
C3 C 0.79200(16) 0.66300(15) 0.1310(5) 0.1100(16) Uani 1 1 d . . . . .
H3 H 0.793784 0.675841 0.070418 0.132 Uiso 1 1 calc R U . . .
C4 C 0.77846(13) 0.62867(14) 0.1216(4) 0.0963(13) Uani 1 1 d . . . . .
H4 H 0.771188 0.618182 0.05477 0.116 Uiso 1 1 calc R U . . .
C5 C 0.77570(12) 0.60981(12) 0.2122(3) 0.0871(11) Uani 1 1 d . . . . .
H5 H 0.766274 0.586533 0.204408 0.104 Uiso 1 1 calc R U . . .
C6 C 0.78628(11) 0.62376(11) 0.3145(4) 0.0846(11) Uani 1 1 d . . . . .
C7 C 0.78076(10) 0.60322(12) 0.4124(3) 0.0846(11) Uani 1 1 d . . . . .
C8 C 0.78059(11) 0.61611(14) 0.5163(4) 0.0957(13) Uani 1 1 d . . . . .
C9 C 0.79364(14) 0.65158(16) 0.5384(4) 0.1140(17) Uani 1 1 d . . . . .
C10 C 0.79298(19) 0.6629(2) 0.6414(7) 0.150(3) Uani 1 1 d . . . . .
C11 C 0.7784(2) 0.6393(3) 0.7254(6) 0.164(3) Uani 1 1 d . . . . .
H11 H 0.776758 0.646782 0.793769 0.197 Uiso 1 1 calc R U . . .
C12 C 0.76656(18) 0.6054(2) 0.7089(5) 0.142(3) Uani 1 1 d . . . . .
C13 C 0.76861(12) 0.59385(17) 0.6073(4) 0.1044(15) Uani 1 1 d . . . . .
C14 C 0.75888(12) 0.55944(16) 0.5952(4) 0.1028(15) Uani 1 1 d . . . . .
C15 C 0.76213(11) 0.54796(13) 0.4960(4) 0.0905(12) Uani 1 1 d . . . . .
H15 H 0.756738 0.525516 0.488627 0.109 Uiso 1 1 calc R U . . .
C16 C 0.77336(11) 0.56920(12) 0.4059(3) 0.0859(11) Uani 1 1 d . . . . .
C17 C 0.74840(14) 0.5362(2) 0.6888(4) 0.123(2) Uani 1 1 d . . . . .
C18 C 0.7543(2) 0.5819(3) 0.8030(5) 0.174(4) Uani 1 1 d . . . . .
C19 C 0.7404(2) 0.5269(3) 0.8855(6) 0.190(4) Uani 1 1 d D U . . .
H19A H 0.736795 0.504332 0.868597 0.228 Uiso 0.373(17) 1 calc R U P A 1
H19B H 0.740483 0.541947 0.942102 0.228 Uiso 0.627(17) 1 calc R U P A 2
C20A C 0.7701(7) 0.5474(10) 0.9617(17) 0.213(15) Uani 0.373(17) 1 d D U P A 1
H20A H 0.765532 0.537602 1.033563 0.255 Uiso 0.373(17) 1 calc R U P A 1
H20B H 0.775393 0.570736 0.966212 0.255 Uiso 0.373(17) 1 calc R U P A 1
C20B C 0.7701(5) 0.5232(8) 0.922(3) 0.32(2) Uani 0.627(17) 1 d D U P A 2
H20C H 0.766926 0.516781 0.997541 0.385 Uiso 0.627(17) 1 calc R U P A 2
H20D H 0.769751 0.504797 0.881709 0.385 Uiso 0.627(17) 1 calc R U P A 2
C21A C 0.7989(9) 0.5445(13) 0.906(3) 0.187(14) Uani 0.373(17) 1 d D U P A 1
H21A H 0.81933 0.556606 0.94772 0.281 Uiso 0.373(17) 1 calc R U P A 1
H21B H 0.792779 0.521058 0.901664 0.281 Uiso 0.373(17) 1 calc R U P A 1
H21C H 0.802551 0.553893 0.83492 0.281 Uiso 0.373(17) 1 calc R U P A 1
C21B C 0.8052(7) 0.5545(8) 0.909(3) 0.219(14) Uani 0.627(17) 1 d D U P A 2
H21D H 0.822139 0.549515 0.934421 0.329 Uiso 0.627(17) 1 calc R U P A 2
H21E H 0.809222 0.560864 0.834294 0.329 Uiso 0.627(17) 1 calc R U P A 2
H21F H 0.806388 0.572882 0.950463 0.329 Uiso 0.627(17) 1 calc R U P A 2
C22A C 0.7138(5) 0.5266(10) 0.960(2) 0.249(13) Uani 0.373(17) 1 d D U P A 1
H22A H 0.713701 0.516277 1.028484 0.299 Uiso 0.373(17) 1 calc R U P A 1
H22B H 0.718545 0.549496 0.973138 0.299 Uiso 0.373(17) 1 calc R U P A 1
C22B C 0.7063(4) 0.4973(5) 0.9020(14) 0.253(10) Uani 0.627(17) 1 d D U P A 2
H22C H 0.701353 0.481215 0.843975 0.304 Uiso 0.627(17) 1 calc R U P A 2
H22D H 0.705977 0.486275 0.969351 0.304 Uiso 0.627(17) 1 calc R U P A 2
C23 C 0.6805(4) 0.5066(6) 0.9051(16) 0.393(18) Uani 1 1 d D U . . .
H23A H 0.663007 0.505878 0.950099 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23B H 0.680908 0.517054 0.837414 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23C H 0.676085 0.483985 0.892511 0.59 Uiso 0.373(17) 1 calc R U P A 1
H23D H 0.65882 0.486716 0.91594 0.59 Uiso 0.627(17) 1 calc R U P A 2
H23E H 0.68503 0.52218 0.963391 0.59 Uiso 0.627(17) 1 calc R U P A 2
H23F H 0.680409 0.517122 0.838067 0.59 Uiso 0.627(17) 1 calc R U P A 2
C24 C 0.70274(18) 0.47414(16) 0.2379(6) 0.131(2) Uani 1 1 d . . . . .
C25 C 0.66788(19) 0.46096(19) 0.2284(6) 0.144(3) Uani 1 1 d . . . . .
H25 H 0.654007 0.438412 0.209046 0.173 Uiso 1 1 calc R U . . .
C26 C 0.65434(17) 0.4805(2) 0.2468(6) 0.145(3) Uani 1 1 d . . . . .
H26 H 0.631 0.471228 0.242311 0.174 Uiso 1 1 calc R U . . .
C27 C 0.67445(14) 0.51447(19) 0.2725(5) 0.1190(18) Uani 1 1 d . . . . .
H27 H 0.664874 0.528117 0.282272 0.143 Uiso 1 1 calc R U . . .
C28 C 0.70892(12) 0.52772(16) 0.2833(4) 0.1013(14) Uani 1 1 d . . . . .
H28 H 0.722345 0.550282 0.303217 0.122 Uiso 1 1 calc R U . . .
C29 C 0.72421(13) 0.50816(13) 0.2652(4) 0.0972(13) Uani 1 1 d . . . . .
C30 C 0.76172(12) 0.52376(12) 0.2643(4) 0.0903(12) Uani 1 1 d . . . . .
C31 C 0.77712(14) 0.50800(13) 0.2047(4) 0.0979(13) Uani 1 1 d . . . . .
C32 C 0.75973(19) 0.47357(14) 0.1750(6) 0.133(2) Uani 1 1 d . . . . .
C33 C 0.7766(2) 0.45951(17) 0.1204(9) 0.169(4) Uani 1 1 d . . . . .
C34 C 0.8100(2) 0.47936(17) 0.0933(6) 0.141(2) Uani 1 1 d . . . . .
H34 H 0.820521 0.469698 0.054927 0.17 Uiso 1 1 calc R U . . .
C35 C 0.82832(16) 0.51277(15) 0.1203(4) 0.1072(16) Uani 1 1 d . . . . .
C36 C 0.81205(14) 0.52706(12) 0.1809(4) 0.0951(13) Uani 1 1 d . . . . .
C37 C 0.83203(12) 0.56005(12) 0.2220(4) 0.0901(12) Uani 1 1 d . . . . .
C38 C 0.81763(12) 0.57271(12) 0.2889(4) 0.0915(12) Uani 1 1 d . . . . .
H38 H 0.831105 0.593869 0.319993 0.11 Uiso 1 1 calc R U . . .
C39 C 0.78285(11) 0.55474(12) 0.3125(4) 0.0865(11) Uani 1 1 d . . . . .
C40 C 0.86843(15) 0.57931(15) 0.1992(5) 0.1048(15) Uani 1 1 d . . . . .
C41 C 0.86403(17) 0.53266(16) 0.0914(5) 0.1116(17) Uani 1 1 d . . . . .
C42 C 0.91947(17) 0.5874(2) 0.1051(7) 0.141(2) Uani 1 1 d . U . . .
H42 H 0.925137 0.608658 0.141747 0.169 Uiso 1 1 calc R U . . .
C43 C 0.9269(3) 0.5982(4) -0.0073(13) 0.263(8) Uani 1 1 d . . . . .
H43A H 0.950466 0.615993 -0.010287 0.316 Uiso 1 1 calc R U . . .
H43B H 0.925201 0.579234 -0.04792 0.316 Uiso 1 1 calc R U . . .
C44 C 0.9085(3) 0.6098(4) -0.0623(9) 0.224(6) Uani 1 1 d . . . . .
H44A H 0.885573 0.591721 -0.070365 0.336 Uiso 1 1 calc R U . . .
H44B H 0.918325 0.617762 -0.132354 0.336 Uiso 1 1 calc R U . . .
H44C H 0.908762 0.628019 -0.022689 0.336 Uiso 1 1 calc R U . . .
C45 C 0.9415(3) 0.5788(4) 0.1539(17) 0.282(10) Uani 1 1 d . U . . .
H45A H 0.93971 0.559495 0.115415 0.339 Uiso 1 1 calc R U . . .
H45B H 0.9643 0.597494 0.142531 0.339 Uiso 1 1 calc R U . . .
C46 C 0.9382(3) 0.5714(3) 0.2584(15) 0.231(6) Uani 1 1 d . U . . .
H46A H 0.959705 0.576406 0.287436 0.346 Uiso 1 1 calc R U . . .
H46B H 0.92216 0.547828 0.268043 0.346 Uiso 1 1 calc R U . . .
H46C H 0.930327 0.584725 0.295199 0.346 Uiso 1 1 calc R U . . .
C47 C 0.8066(3) 0.7007(3) 0.6614(10) 0.217(5) Uani 1 1 d . U . . .
H47A H 0.830732 0.712986 0.646642 0.26 Uiso 0.43(3) 1 calc R U P B 3
H47B H 0.795767 0.708733 0.611779 0.26 Uiso 0.43(3) 1 calc R U P B 3
H47C H 0.827825 0.708516 0.69957 0.26 Uiso 0.57(3) 1 calc R U P B 4
H47D H 0.812598 0.711142 0.590624 0.26 Uiso 0.57(3) 1 calc R U P B 4
C48A C 0.7997(8) 0.7090(8) 0.792(3) 0.203(8) Uani 0.43(3) 1 d . U P B 3
H48A H 0.806279 0.700334 0.854756 0.244 Uiso 0.43(3) 1 calc R U P B 3
C48B C 0.7909(4) 0.7154(4) 0.7126(18) 0.162(7) Uani 0.57(3) 1 d . U P B 4
H48B H 0.802972 0.718119 0.780641 0.195 Uiso 0.57(3) 1 calc R U P B 4
C49A C 0.8117(4) 0.7438(8) 0.778(3) 0.166(11) Uani 0.43(3) 1 d . U P B 3
H49A H 0.835564 0.756363 0.792137 0.25 Uiso 0.43(3) 1 calc R U P B 3
H49B H 0.807409 0.747894 0.705349 0.25 Uiso 0.43(3) 1 calc R U P B 3
H49C H 0.800172 0.750915 0.827394 0.25 Uiso 0.43(3) 1 calc R U P B 3
C49B C 0.8039(9) 0.7537(5) 0.701(3) 0.245(13) Uani 0.57(3) 1 d . . P B 4
H49D H 0.789746 0.759548 0.742758 0.367 Uiso 0.57(3) 1 calc R U P B 4
H49E H 0.826741 0.76634 0.727292 0.367 Uiso 0.57(3) 1 calc R U P B 4
H49F H 0.80324 0.759135 0.626667 0.367 Uiso 0.57(3) 1 calc R U P B 4
C50 C 0.7575(4) 0.6948(4) 0.7616(14) 0.268(8) Uani 1 1 d . U . . .
H50A H 0.744727 0.670603 0.767094 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50B H 0.748624 0.70456 0.811476 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50C H 0.755862 0.70154 0.689431 0.402 Uiso 0.43(3) 1 calc R U P B 3
H50D H 0.7521 0.671627 0.7645 0.402 Uiso 0.57(3) 1 calc R U P B 4
H50E H 0.757665 0.702822 0.833474 0.402 Uiso 0.57(3) 1 calc R U P B 4
H50F H 0.740829 0.696553 0.719112 0.402 Uiso 0.57(3) 1 calc R U P B 4
C51 C 0.7600(4) 0.4166(4) 0.1200(11) 0.239(6) Uani 1 1 d D U . . .
H51A H 0.777617 0.410531 0.120337 0.286 Uiso 1 1 calc R U . . .
H51B H 0.744933 0.405859 0.180679 0.286 Uiso 1 1 calc R U . . .
C52 C 0.7418(5) 0.4079(5) 0.0187(13) 0.303(11) Uani 1 1 d D U . . .
H52A H 0.760994 0.413614 -0.029578 0.363 Uiso 0.39(3) 1 calc R U P C 5
H52B H 0.723164 0.412652 0.023107 0.363 Uiso 0.61(3) 1 calc R U P C 6
C53 C 0.7265(4) 0.3662(3) 0.0253(16) 0.310(11) Uani 1 1 d D . . . .
H53A H 0.713138 0.35559 -0.037835 0.466 Uiso 1 1 calc R U . . .
H53B H 0.744904 0.361693 0.028945 0.466 Uiso 1 1 calc R U . . .
H53C H 0.712634 0.357321 0.088538 0.466 Uiso 1 1 calc R U . . .
C54A C 0.7310(14) 0.4322(10) -0.028(4) 0.37(4) Uani 0.39(3) 1 d D U P C 5
H54A H 0.719288 0.423323 -0.095204 0.559 Uiso 0.39(3) 1 calc R U P C 5
H54B H 0.716322 0.434645 0.021892 0.559 Uiso 0.39(3) 1 calc R U P C 5
H54C H 0.750717 0.453935 -0.040776 0.559 Uiso 0.39(3) 1 calc R U P C 5
C54B C 0.7618(7) 0.4231(6) -0.086(2) 0.280(16) Uani 0.61(3) 1 d D U P C 6
H54D H 0.74662 0.415181 -0.146511 0.42 Uiso 0.61(3) 1 calc R U P C 6
H54E H 0.772964 0.44732 -0.082618 0.42 Uiso 0.61(3) 1 calc R U P C 6
H54F H 0.778456 0.416185 -0.094611 0.42 Uiso 0.61(3) 1 calc R U P C 6
N1 N 0.74756(15) 0.5492(2) 0.7886(4) 0.152(3) Uani 1 1 d . . . . .
N2 N 0.88291(12) 0.56586(13) 0.1313(4) 0.1098(14) Uani 1 1 d . . . . .
O1 O 0.74164(11) 0.50704(16) 0.6798(4) 0.1351(16) Uani 1 1 d . . . . .
O2 O 0.7504(2) 0.5916(2) 0.8910(4) 0.230(4) Uani 1 1 d . . . . .
O3 O 0.88658(10) 0.60738(11) 0.2420(4) 0.1207(12) Uani 1 1 d . . . . .
O4 O 0.87764(12) 0.52183(12) 0.0307(4) 0.1303(14) Uani 1 1 d . . . . .
S1 S 0.81447(4) 0.68221(4) 0.43983(13) 0.1210(6) Uani 1 1 d . . . . .
S2 S 0.71792(6) 0.44648(5) 0.2137(3) 0.1940(13) 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
C6 C1 C2 121.1(5) . . ?
C6 C1 S1 123.3(4) . . ?
C2 C1 S1 115.7(4) . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 123.5(5) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 115.1(4) . . ?
C5 C6 C7 123.2(4) . . ?
C1 C6 C7 121.5(4) . . ?
C8 C7 C16 117.3(4) . . ?
C8 C7 C6 121.2(4) . . ?
C16 C7 C6 121.4(4) . . ?
C7 C8 C13 120.0(5) . . ?
C7 C8 C9 123.5(5) . . ?
C13 C8 C9 116.4(4) . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 S1 116.9(5) . . ?
C8 C9 S1 121.5(4) . . ?
C9 C10 C11 119.2(7) . . ?
C9 C10 C47 119.8(8) . . ?
C11 C10 C47 120.9(7) . . ?
C12 C11 C10 121.5(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.9(7) . . ?
C11 C12 C18 119.2(7) . . ?
C13 C12 C18 120.7(8) . . ?
C12 C13 C14 118.4(6) . . ?
C12 C13 C8 121.4(6) . . ?
C14 C13 C8 120.2(4) . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 C17 119.1(6) . . ?
C13 C14 C17 121.5(6) . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C7 121.3(4) . . ?
C15 C16 C39 113.4(4) . . ?
C7 C16 C39 124.3(4) . . ?
O1 C17 N1 120.4(7) . . ?
O1 C17 C14 121.9(6) . . ?
N1 C17 C14 117.7(8) . . ?
O2 C18 N1 120.9(10) . . ?
O2 C18 C12 120.6(12) . . ?
N1 C18 C12 118.5(7) . . ?
C22B C19 N1 120.2(10) . . ?
C20A C19 N1 104.7(14) . . ?
C20A C19 C22A 95.3(17) . . ?
N1 C19 C22A 113.2(17) . . ?
C22B C19 C20B 116.7(15) . . ?
N1 C19 C20B 114.2(11) . . ?
C20A C19 H19A 114 . . ?
N1 C19 H19A 114 . . ?
C22A C19 H19A 114 . . ?
C22B C19 H19B 100 . . ?
N1 C19 H19B 100 . . ?
C20B C19 H19B 100 . . ?
C19 C20A C21A 102(2) . . ?
C19 C20A H20A 111.4 . . ?
C21A C20A H20A 111.4 . . ?
C19 C20A H20B 111.4 . . ?
C21A C20A H20B 111.4 . . ?
H20A C20A H20B 109.3 . . ?
C21B C20B C19 116(2) . . ?
C21B C20B H20C 108.2 . . ?
C19 C20B H20C 108.2 . . ?
C21B C20B H20D 108.2 . . ?
C19 C20B H20D 108.2 . . ?
H20C C20B H20D 107.4 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23 C22A C19 107.2(17) . . ?
C23 C22A H22A 110.3 . . ?
C19 C22A H22A 110.3 . . ?
C23 C22A H22B 110.3 . . ?
C19 C22A H22B 110.3 . . ?
H22A C22A H22B 108.5 . . ?
C23 C22B C19 112.2(17) . . ?
C23 C22B H22C 109.2 . . ?
C19 C22B H22C 109.2 . . ?
C23 C22B H22D 109.2 . . ?
C19 C22B H22D 109.2 . . ?
H22C C22B H22D 107.9 . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
H23D C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C29 C24 C25 120.8(7) . . ?
C29 C24 S2 122.2(5) . . ?
C25 C24 S2 117.0(6) . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 121.8(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C28 116.8(5) . . ?
C24 C29 C30 121.8(5) . . ?
C28 C29 C30 121.1(5) . . ?
C39 C30 C31 117.8(4) . . ?
C39 C30 C29 122.1(4) . . ?
C31 C30 C29 119.9(5) . . ?
C32 C31 C36 117.7(5) . . ?
C32 C31 C30 123.3(5) . . ?
C36 C31 C30 118.9(4) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 S2 121.7(5) . . ?
C33 C32 S2 117.8(5) . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 C51 117.8(7) . . ?
C32 C33 C51 119.8(7) . . ?
C33 C34 C35 122.6(6) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 118.1(5) . . ?
C34 C35 C41 120.4(5) . . ?
C36 C35 C41 121.4(5) . . ?
C37 C36 C31 120.7(4) . . ?
C37 C36 C35 118.2(5) . . ?
C31 C36 C35 121.0(5) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C40 120.5(5) . . ?
C36 C37 C40 120.3(4) . . ?
C37 C38 C39 121.7(5) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C30 C39 C38 120.8(4) . . ?
C30 C39 C16 125.1(4) . . ?
C38 C39 C16 113.2(4) . . ?
O3 C40 N2 119.6(5) . . ?
O3 C40 C37 120.5(5) . . ?
N2 C40 C37 119.9(6) . . ?
O4 C41 N2 119.3(6) . . ?
O4 C41 C35 122.2(6) . . ?
N2 C41 C35 118.5(5) . . ?
C45 C42 C43 115.6(10) . . ?
C45 C42 N2 116.7(8) . . ?
C43 C42 N2 115.3(8) . . ?
C45 C42 H42 101.9 . . ?
C43 C42 H42 101.9 . . ?
N2 C42 H42 101.9 . . ?
C44 C43 C42 121.2(10) . . ?
C44 C43 H43A 107 . . ?
C42 C43 H43A 107 . . ?
C44 C43 H43B 107 . . ?
C42 C43 H43B 107 . . ?
H43A C43 H43B 106.8 . . ?
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 119.4(16) . . ?
C46 C45 H45A 107.5 . . ?
C42 C45 H45A 107.5 . . ?
C46 C45 H45B 107.5 . . ?
C42 C45 H45B 107.5 . . ?
H45A C45 H45B 107 . . ?
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 . . ?
C48B C47 C10 127.9(11) . . ?
C48A C47 C10 112.5(12) . . ?
C48A C47 H47A 109.1 . . ?
C10 C47 H47A 109.1 . . ?
C48A C47 H47B 109.1 . . ?
C10 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C48B C47 H47C 105.3 . . ?
C10 C47 H47C 105.3 . . ?
C48B C47 H47D 105.3 . . ?
C10 C47 H47D 105.3 . . ?
H47C C47 H47D 106 . . ?
C49A C48A C50 97.0(17) . . ?
C49A C48A C47 96.9(16) . . ?
C50 C48A C47 90(2) . . ?
C49A C48A H48A 121.8 . . ?
C50 C48A H48A 121.8 . . ?
C47 C48A H48A 121.8 . . ?
C49B C48B C47 121(2) . . ?
C49B C48B C50 116.7(19) . . ?
C47 C48B C50 120.9(14) . . ?
C49B C48B H48B 93.6 . . ?
C47 C48B H48B 93.6 . . ?
C50 C48B H48B 93.6 . . ?
C48A C49A H49A 109.5 . . ?
C48A C49A H49B 109.5 . . ?
H49A C49A H49B 109.5 . . ?
C48A C49A H49C 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C48B C49B H49D 109.5 . . ?
C48B C49B H49E 109.5 . . ?
H49D C49B H49E 109.5 . . ?
C48B C49B H49F 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
C48A C50 H50A 109.5 . . ?
C48A C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48A C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48B C50 H50D 109.5 . . ?
C48B C50 H50E 109.5 . . ?
H50D C50 H50E 109.5 . . ?
C48B C50 H50F 109.5 . . ?
H50D C50 H50F 109.5 . . ?
H50E C50 H50F 109.5 . . ?
C52 C51 C33 100.4(12) . . ?
C52 C51 H51A 111.7 . . ?
C33 C51 H51A 111.7 . . ?
C52 C51 H51B 111.7 . . ?
C33 C51 H51B 111.7 . . ?
H51A C51 H51B 109.5 . . ?
C51 C52 C54A 119(2) . . ?
C51 C52 C54B 119(2) . . ?
C51 C52 C53 97.2(11) . . ?
C54A C52 C53 138(2) . . ?
C54B C52 C53 111.8(18) . . ?
C51 C52 H52A 98.2 . . ?
C54A C52 H52A 98.2 . . ?
C53 C52 H52A 98.2 . . ?
C51 C52 H52B 109.5 . . ?
C54B C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
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 C54A H54A 109.5 . . ?
C52 C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C52 C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52 C54B H54D 109.5 . . ?
C52 C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C52 C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C17 N1 C18 122.8(7) . . ?
C17 N1 C19 118.1(9) . . ?
C18 N1 C19 119.1(7) . . ?
C41 N2 C40 121.2(5) . . ?
C41 N2 C42 121.1(5) . . ?
C40 N2 C42 117.6(6) . . ?
C1 S1 C9 103.0(3) . . ?
C24 S2 C32 103.0(3) . . ?
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 C6 1.418(7) . ?
C1 C2 1.400(8) . ?
C1 S1 1.740(5) . ?
C2 C3 1.353(8) . ?
C2 H2 0.93 . ?
C3 C4 1.371(8) . ?
C3 H3 0.93 . ?
C4 C5 1.381(6) . ?
C4 H4 0.93 . ?
C5 C6 1.391(6) . ?
C5 H5 0.93 . ?
C6 C7 1.475(6) . ?
C7 C8 1.417(6) . ?
C7 C16 1.416(7) . ?
C8 C13 1.430(8) . ?
C8 C9 1.443(8) . ?
C9 C10 1.382(9) . ?
C9 S1 1.737(7) . ?
C10 C11 1.402(12) . ?
C10 C47 1.530(13) . ?
C11 C12 1.377(12) . ?
C11 H11 0.93 . ?
C12 C13 1.384(8) . ?
C12 C18 1.489(13) . ?
C13 C14 1.410(9) . ?
C14 C15 1.372(7) . ?
C14 C17 1.479(9) . ?
C15 C16 1.396(6) . ?
C15 H15 0.93 . ?
C16 C39 1.499(6) . ?
C17 O1 1.212(9) . ?
C17 N1 1.378(10) . ?
C18 O2 1.222(10) . ?
C18 N1 1.378(14) . ?
C19 C22B 1.478(15) . ?
C19 C20A 1.527(19) . ?
C19 N1 1.500(10) . ?
C19 C22A 1.517(18) . ?
C19 C20B 1.516(17) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C20A C21A 1.55(2) . ?
C20A H20A 0.97 . ?
C20A H20B 0.97 . ?
C20B C21B 1.530(19) . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
C21A H21A 0.96 . ?
C21A H21B 0.96 . ?
C21A H21C 0.96 . ?
C21B H21D 0.96 . ?
C21B H21E 0.96 . ?
C21B H21F 0.96 . ?
C22A C23 1.488(19) . ?
C22A H22A 0.97 . ?
C22A H22B 0.97 . ?
C22B C23 1.437(17) . ?
C22B H22C 0.97 . ?
C22B H22D 0.97 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C23 H23D 0.96 . ?
C23 H23E 0.96 . ?
C23 H23F 0.96 . ?
C24 C29 1.401(8) . ?
C24 C25 1.396(11) . ?
C24 S2 1.742(8) . ?
C25 C26 1.335(12) . ?
C25 H25 0.93 . ?
C26 C27 1.385(10) . ?
C26 H26 0.93 . ?
C27 C28 1.380(7) . ?
C27 H27 0.93 . ?
C28 C29 1.398(8) . ?
C28 H28 0.93 . ?
C29 C30 1.489(7) . ?
C30 C39 1.386(7) . ?
C30 C31 1.435(7) . ?
C31 C32 1.409(8) . ?
C31 C36 1.413(7) . ?
C32 C33 1.398(10) . ?
C32 S2 1.743(7) . ?
C33 C34 1.368(11) . ?
C33 C51 1.711(16) . ?
C34 C35 1.363(9) . ?
C34 H34 0.93 . ?
C35 C36 1.422(7) . ?
C35 C41 1.458(8) . ?
C36 C37 1.408(7) . ?
C37 C38 1.353(7) . ?
C37 C40 1.466(7) . ?
C38 C39 1.405(7) . ?
C38 H38 0.93 . ?
C40 O3 1.243(7) . ?
C40 N2 1.388(7) . ?
C41 O4 1.225(6) . ?
C41 N2 1.405(8) . ?
C42 C45 1.386(14) . ?
C42 C43 1.458(14) . ?
C42 N2 1.488(8) . ?
C42 H42 0.98 . ?
C43 C44 1.377(14) . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 C46 1.33(2) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 H46A 0.96 . ?
C46 H46B 0.96 . ?
C46 H46C 0.96 . ?
C47 C48B 1.36(2) . ?
C47 C48A 1.73(3) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C47 H47C 0.97 . ?
C47 H47D 0.97 . ?
C48A C49A 1.41(4) . ?
C48A C50 1.74(4) . ?
C48A H48A 0.98 . ?
C48B C49B 1.55(3) . ?
C48B C50 1.46(2) . ?
C48B H48B 0.98 . ?
C49A H49A 0.96 . ?
C49A H49B 0.96 . ?
C49A H49C 0.96 . ?
C49B H49D 0.96 . ?
C49B H49E 0.96 . ?
C49B H49F 0.96 . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C50 H50D 0.96 . ?
C50 H50E 0.96 . ?
C50 H50F 0.96 . ?
C51 C52 1.446(14) . ?
C51 H51A 0.97 . ?
C51 H51B 0.97 . ?
C52 C54A 1.536(19) . ?
C52 C54B 1.537(18) . ?
C52 C53 1.668(16) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C53 H53A 0.96 . ?
C53 H53B 0.96 . ?
C53 H53C 0.96 . ?
C54A H54A 0.96 . ?
C54A H54B 0.96 . ?
C54A H54C 0.96 . ?
C54B H54D 0.96 . ?
C54B H54E 0.96 . ?
C54B H54F 0.96 . ?
