#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:08:59 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300717 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/03/7250338.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_7250338
loop_
_publ_author_name
'Trollip, Danica B.'
'Barton, Benita'
'Caira, Mino R.'
'Hosten, Eric C.'
_publ_section_title
;
 The behaviour of two diamino-derived host compounds in cyclohexanone and
 isomeric methylcyclohexanones
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3279
_journal_page_last               3294
_journal_paper_doi               10.1039/D5CE00298B
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C42 H36 N2 S2, C7 H12 O'
_chemical_formula_sum            'C49 H48 N2 O S2'
_chemical_formula_weight         745.01
_chemical_name_systematic
;
N,N'-bis(9-phenyl-9-thioxanthenyl)-butane-1,4-diamine
;
_chemical_temperature_decomposition 351.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-03-05 deposited with the CCDC.	2025-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.280(2)
_cell_angle_beta                 101.236(2)
_cell_angle_gamma                115.9147(19)
_cell_formula_units_Z            1
_cell_length_a                   9.2379(5)
_cell_length_b                   9.5888(5)
_cell_length_c                   12.5881(7)
_cell_measurement_reflns_used    8594
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.19
_cell_volume                     970.82(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service V6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Ortep-3 for Windows V2023.1 (Farrugia, 2012)'
_computing_publication_material
'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)'
_computing_structure_refinement
'SHELXL-2019/3 (Sheldrick, 2015b) and ShelXle (Hübschle, 2011)'
_computing_structure_solution    'SHELXT-2019/3 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Bruker PHOTON II 7 CCD detector'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56887
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         2.393
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             70
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9709
_exptl_absorpt_correction_T_min  0.8770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2016/2 (Krause, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.466
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4807
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0667
_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)+(0.0457P)²+0.7835P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4005
_reflns_number_total             4807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00298b2.cif
_cod_data_source_block           aq149
_cod_depositor_comments
'Adding full bibliography for 7250335--7250339.cif.'
_cod_original_cell_volume        970.81(9)
_cod_database_code               7250338
_shelx_shelxl_version_number     2019/3
_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_min   0.921
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_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
S1 S 0.27002(7) -0.04638(6) 0.65749(5) 0.03771(17) Uani 1 1 d . . . . .
C11 C 0.3111(2) 0.2071(2) 0.55129(16) 0.0269(4) Uani 1 1 d . . . . .
C12 C 0.2947(2) 0.0557(2) 0.54587(16) 0.0284(4) Uani 1 1 d . . . . .
C13 C 0.3068(3) -0.0199(3) 0.45235(19) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.294101 -0.123914 0.450050 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3372(3) 0.0557(3) 0.36364(19) 0.0467(6) Uani 1 1 d . . . . .
H14 H 0.347257 0.004806 0.300520 0.056 Uiso 1 1 calc R U . . .
C15 C 0.3528(3) 0.2052(3) 0.36659(19) 0.0496(6) Uani 1 1 d . . . . .
H15 H 0.372828 0.257485 0.305159 0.059 Uiso 1 1 calc R U . . .
C16 C 0.3394(3) 0.2797(3) 0.45897(18) 0.0381(5) Uani 1 1 d . . . . .
H16 H 0.349754 0.382829 0.459664 0.046 Uiso 1 1 calc R U . . .
C21 C 0.1993(2) 0.1920(2) 0.72238(16) 0.0275(4) Uani 1 1 d . . . . .
C22 C 0.1725(2) 0.0379(2) 0.72625(16) 0.0297(4) Uani 1 1 d . . . . .
C23 C 0.0705(3) -0.0558(3) 0.78908(19) 0.0416(5) Uani 1 1 d . . . . .
H23 H 0.050891 -0.161682 0.788721 0.050 Uiso 1 1 calc R U . . .
C24 C -0.0016(3) 0.0051(3) 0.85141(19) 0.0489(6) Uani 1 1 d . . . . .
H24 H -0.069432 -0.057915 0.895150 0.059 Uiso 1 1 calc R U . . .
C25 C 0.0252(3) 0.1579(3) 0.8501(2) 0.0500(6) Uani 1 1 d . . . . .
H25 H -0.023592 0.200613 0.893563 0.060 Uiso 1 1 calc R U . . .
C26 C 0.1225(3) 0.2493(3) 0.78580(19) 0.0393(5) Uani 1 1 d . . . . .
H26 H 0.137666 0.353697 0.784676 0.047 Uiso 1 1 calc R U . . .
C31 C 0.4943(2) 0.3789(2) 0.73080(16) 0.0259(4) Uani 1 1 d . . . . .
C32 C 0.5278(3) 0.4709(3) 0.83007(19) 0.0389(5) Uani 1 1 d . . . . .
H32 H 0.440027 0.481091 0.852498 0.047 Uiso 1 1 calc R U . . .
C33 C 0.6871(3) 0.5481(3) 0.8972(2) 0.0469(6) Uani 1 1 d . . . . .
H33 H 0.707774 0.610976 0.964833 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8157(3) 0.5339(3) 0.8658(2) 0.0462(6) Uani 1 1 d . . . . .
H34 H 0.924936 0.586699 0.911805 0.055 Uiso 1 1 calc R U . . .
C35 C 0.7852(3) 0.4435(3) 0.7684(2) 0.0498(6) Uani 1 1 d . . . . .
H35 H 0.873368 0.433132 0.746783 0.060 Uiso 1 1 calc R U . . .
C36 C 0.6250(3) 0.3664(3) 0.70058(19) 0.0388(5) Uani 1 1 d . . . . .
H36 H 0.605301 0.304522 0.632703 0.047 Uiso 1 1 calc R U . . .
N1 N 0.2718(2) 0.42590(19) 0.63221(15) 0.0331(4) Uani 1 1 d . . . . .
H1 H 0.343256 0.496626 0.611562 0.050 Uiso 1 1 d R U . . .
C1 C 0.3153(2) 0.2992(2) 0.65653(15) 0.0249(4) Uani 1 1 d . . . . .
C2 C 0.1072(3) 0.3786(2) 0.5610(2) 0.0407(5) Uani 1 1 d . . . . .
H2A H 0.021020 0.312792 0.597500 0.049 Uiso 1 1 calc R U . . .
H2B H 0.093798 0.315182 0.491593 0.049 Uiso 1 1 calc R U . . .
C3 C 0.0850(2) 0.5207(2) 0.53640(18) 0.0335(4) Uani 1 1 d . . . . .
H3A H 0.171511 0.585539 0.499738 0.040 Uiso 1 1 calc R U . . .
H3B H 0.101247 0.584588 0.606349 0.040 Uiso 1 1 calc R U . . .
O4 O 0.2682(7) -0.3341(6) 0.8552(4) 0.0785(15) Uani 0.5 1 d . . P A -1
C41 C 0.3671(18) -0.2223(14) 0.9245(12) 0.055(2) Uani 0.5 1 d D . P A -1
C42 C 0.5462(9) -0.1391(8) 0.9278(7) 0.0725(19) Uani 0.5 1 d D . P A -1
H42A H 0.563351 -0.168704 0.856364 0.087 Uiso 0.5 1 calc R U P A -1
H42B H 0.607781 -0.173128 0.985108 0.087 Uiso 0.5 1 calc R U P A -1
C43 C 0.6170(16) 0.0408(11) 0.9519(11) 0.066(3) Uani 0.5 1 d D . P A -1
H43A H 0.738600 0.090716 0.960362 0.080 Uiso 0.5 1 calc R U P A -1
H43B H 0.567542 0.077367 0.889536 0.080 Uiso 0.5 1 calc R U P A -1
C44 C 0.5794(6) 0.0890(6) 1.0557(4) 0.0406(10) Uani 0.5 1 d D . P A -1
H44 H 0.625404 0.045889 1.116477 0.049 Uiso 0.5 1 calc R U P A -1
C45 C 0.3940(12) 0.0144(10) 1.0399(9) 0.050(2) Uani 0.5 1 d D . P A -1
H45A H 0.345006 0.051483 0.977643 0.060 Uiso 0.5 1 calc R U P A -1
H45B H 0.367461 0.046804 1.106619 0.060 Uiso 0.5 1 calc R U P A -1
C46 C 0.3177(8) -0.1652(9) 1.0170(6) 0.0712(18) Uani 0.5 1 d D . P A -1
H46A H 0.353161 -0.202988 1.083987 0.085 Uiso 0.5 1 calc R U P A -1
H46B H 0.195255 -0.210160 0.999614 0.085 Uiso 0.5 1 calc R U P A -1
C47 C 0.660(2) 0.2634(16) 1.0870(16) 0.069(4) Uani 0.5 1 d . . P A -1
H47A H 0.779775 0.306101 1.096341 0.104 Uiso 0.5 1 calc R U P A -1
H47B H 0.615027 0.308406 1.029218 0.104 Uiso 0.5 1 calc R U P A -1
H47C H 0.636665 0.290080 1.156120 0.104 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 2.00 -3.00 0.1430
-4.00 3.00 -1.00 0.0690
-4.00 4.00 1.00 0.0640
-4.00 3.00 2.00 0.1030
-3.00 -4.00 1.00 0.2920
-3.00 -1.00 4.00 0.2060
-2.00 3.00 0.00 0.0720
-1.00 1.00 0.00 0.0480
-1.00 -1.00 2.00 0.2240
-1.00 1.00 4.00 0.1160
-1.00 1.00 -2.00 0.1290
-1.00 0.00 3.00 0.1470
0.00 1.00 4.00 0.1010
0.00 -1.00 -3.00 0.2150
0.00 0.00 1.00 0.1190
0.00 -1.00 3.00 0.1530
0.00 1.00 -4.00 0.1850
1.00 -1.00 0.00 0.0530
1.00 -1.00 -1.00 0.1220
2.00 -1.00 1.00 0.0640
2.00 -2.00 1.00 0.0710
4.00 -2.00 3.00 0.0720
4.00 -3.00 0.00 0.0610
4.00 -1.00 1.00 0.0720
4.00 -2.00 -1.00 0.0740
4.00 1.00 0.00 0.1020
4.00 -1.00 -3.00 0.1280
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
C12 S1 C22 101.14(9) . . ?
C12 C11 C16 117.08(19) . . ?
C12 C11 C1 122.43(17) . . ?
C16 C11 C1 120.23(17) . . ?
C11 C12 C13 121.23(19) . . ?
C11 C12 S1 122.36(15) . . ?
C13 C12 S1 116.31(16) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
C22 C21 C26 117.04(19) . . ?
C22 C21 C1 122.24(17) . . ?
C26 C21 C1 120.64(18) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 S1 122.23(15) . . ?
C23 C22 S1 116.49(17) . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 120.3(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.6(2) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C36 C31 C32 117.97(18) . . ?
C36 C31 C1 122.67(18) . . ?
C32 C31 C1 119.33(17) . . ?
C33 C32 C31 121.1(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 120.9(2) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C2 N1 C1 116.44(15) . . ?
C2 N1 H1 111.3 . . ?
C1 N1 H1 112.5 . . ?
N1 C1 C11 111.26(15) . . ?
N1 C1 C21 109.61(15) . . ?
C11 C1 C21 112.02(15) . . ?
N1 C1 C31 106.51(14) . . ?
C11 C1 C31 109.32(15) . . ?
C21 C1 C31 107.92(15) . . ?
N1 C2 C3 110.50(17) . . ?
N1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C3 113.1(2) . 2_566 ?
C2 C3 H3A 109.0 . . ?
C3 C3 H3A 109.0 2_566 . ?
C2 C3 H3B 109.0 . . ?
C3 C3 H3B 109.0 2_566 . ?
H3A C3 H3B 107.8 . . ?
O4 C41 C42 123.0(12) . . ?
O4 C41 C46 121.9(12) . . ?
C42 C41 C46 115.0(9) . . ?
C41 C42 C43 112.5(8) . . ?
C41 C42 H42A 109.1 . . ?
C43 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
C43 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 110.4(7) . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C47 C44 C45 112.7(9) . . ?
C47 C44 C43 111.8(9) . . ?
C45 C44 C43 108.5(7) . . ?
C47 C44 H44 107.9 . . ?
C45 C44 H44 107.9 . . ?
C43 C44 H44 107.9 . . ?
C44 C45 C46 111.2(7) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C41 C46 C45 112.5(8) . . ?
C41 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C41 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 C12 1.753(2) . ?
S1 C22 1.753(2) . ?
C11 C12 1.388(3) . ?
C11 C16 1.399(3) . ?
C11 C1 1.534(3) . ?
C12 C13 1.396(3) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.398(3) . ?
C21 C1 1.541(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.377(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.384(3) . ?
C31 C32 1.385(3) . ?
C31 C1 1.551(2) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.365(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 C2 1.463(2) . ?
N1 C1 1.467(2) . ?
N1 H1 0.8119 . ?
C2 C3 1.504(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C3 1.523(4) 2_566 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
O4 C41 1.213(13) . ?
C41 C42 1.481(15) . ?
C41 C46 1.488(15) . ?
C42 C43 1.540(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.514(13) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C47 1.492(13) . ?
C44 C45 1.504(11) . ?
C44 H44 1.0000 . ?
C45 C46 1.532(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C16 H16 N1 0.95 2.48 2.839(3) 102 . yes
C26 H26 N1 0.95 2.45 2.807(3) 103 . yes
C44 H44 S1 1.00 2.82 3.721(5) 150 2_657 yes
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
C16 C11 C12 C13 0.3(3) . . . . ?
C1 C11 C12 C13 -173.92(18) . . . . ?
C16 C11 C12 S1 176.48(15) . . . . ?
C1 C11 C12 S1 2.2(3) . . . . ?
C22 S1 C12 C11 28.31(18) . . . . ?
C22 S1 C12 C13 -155.36(16) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
S1 C12 C13 C14 -175.76(17) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 0.4(4) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C1 C11 C16 C15 173.5(2) . . . . ?
C26 C21 C22 C23 1.3(3) . . . . ?
C1 C21 C22 C23 178.13(18) . . . . ?
C26 C21 C22 S1 -176.24(15) . . . . ?
C1 C21 C22 S1 0.6(3) . . . . ?
C12 S1 C22 C21 -29.62(18) . . . . ?
C12 S1 C22 C23 152.71(16) . . . . ?
C21 C22 C23 C24 -2.1(3) . . . . ?
S1 C22 C23 C24 175.62(17) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C1 C21 C26 C25 -176.49(19) . . . . ?
C36 C31 C32 C33 0.0(3) . . . . ?
C1 C31 C32 C33 -177.9(2) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C32 C31 C36 C35 0.3(3) . . . . ?
C1 C31 C36 C35 178.2(2) . . . . ?
C34 C35 C36 C31 -0.5(4) . . . . ?
C2 N1 C1 C11 60.0(2) . . . . ?
C2 N1 C1 C21 -64.4(2) . . . . ?
C2 N1 C1 C31 179.08(18) . . . . ?
C12 C11 C1 N1 -158.94(17) . . . . ?
C16 C11 C1 N1 27.0(2) . . . . ?
C12 C11 C1 C21 -35.9(2) . . . . ?
C16 C11 C1 C21 150.07(18) . . . . ?
C12 C11 C1 C31 83.7(2) . . . . ?
C16 C11 C1 C31 -90.4(2) . . . . ?
C22 C21 C1 N1 158.32(17) . . . . ?
C26 C21 C1 N1 -25.0(2) . . . . ?
C22 C21 C1 C11 34.3(2) . . . . ?
C26 C21 C1 C11 -148.99(18) . . . . ?
C22 C21 C1 C31 -86.1(2) . . . . ?
C26 C21 C1 C31 90.6(2) . . . . ?
C36 C31 C1 N1 -119.1(2) . . . . ?
C32 C31 C1 N1 58.7(2) . . . . ?
C36 C31 C1 C11 1.2(2) . . . . ?
C32 C31 C1 C11 179.00(18) . . . . ?
C36 C31 C1 C21 123.2(2) . . . . ?
C32 C31 C1 C21 -58.9(2) . . . . ?
C1 N1 C2 C3 -175.69(19) . . . . ?
N1 C2 C3 C3 -179.3(2) . . . 2_566 ?
O4 C41 C42 C43 136.9(13) . . . . ?
C46 C41 C42 C43 -46.8(14) . . . . ?
C41 C42 C43 C44 53.8(13) . . . . ?
C42 C43 C44 C47 174.8(11) . . . . ?
C42 C43 C44 C45 -60.4(11) . . . . ?
C47 C44 C45 C46 -175.4(10) . . . . ?
C43 C44 C45 C46 60.3(9) . . . . ?
O4 C41 C46 C45 -137.4(12) . . . . ?
C42 C41 C46 C45 46.3(14) . . . . ?
C44 C45 C46 C41 -53.1(11) . . . . ?
