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#$Date: 2024-12-05 22:10:01 +0200 (Thu, 05 Dec 2024) $
#$Revision: 296232 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160283.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_7160283
loop_
_publ_author_name
'Vardanyan, Arpine'
'Polkaehn, Jonas'
'Bauder, Marie-Louis'
'Villinger, Alexander'
'Ehlers, Peter'
'Langer, Peter'
_publ_section_title
;
 Synthesis and properties of thienonaphtho[bc]pyridines and
 thienonaphtho[bc]quinolines.
;
_journal_issue                   43
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8631
_journal_page_last               8648
_journal_paper_doi               10.1039/d4ob01023j
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C29 H17 N S'
_chemical_formula_sum            'C29 H17 N S'
_chemical_formula_weight         411.49
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-06-18 deposited with the CCDC.	2024-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.953(2)
_cell_angle_beta                 95.907(2)
_cell_angle_gamma                108.672(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0321(4)
_cell_length_b                   10.3560(5)
_cell_length_c                   13.1722(6)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.07
_cell_measurement_theta_min      2.27
_cell_volume                     975.86(8)
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_collection       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5693
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0407
_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)+(0.0606P)²+0.3554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4636
_reflns_number_total             5693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01023j2.cif
_cod_data_source_block           is_jp226ph
_cod_database_code               7160283
_shelx_shelxl_version_number     2014/7
_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   0.934
_shelx_estimated_absorpt_t_max   0.987
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
S1A S 1.01274(4) 0.79779(3) 0.58576(3) 0.02191(10) Uani 0.9648(12) 1 d D U P A 1
C1A C 0.9051(2) 0.7837(2) 0.46232(13) 0.0226(3) Uani 0.9648(12) 1 d D . P A 1
H1A H 0.9339 0.8594 0.4320 0.027 Uiso 0.9648(12) 1 calc R U P A 1
C2A C 0.77160(17) 0.65011(13) 0.41144(10) 0.0186(2) Uani 0.9648(12) 1 d D . P A
1
C3A C 0.64820(17) 0.59052(14) 0.30803(10) 0.0196(2) Uani 0.9648(12) 1 d D . P A
1
C4A C 0.52964(17) 0.45062(14) 0.27720(10) 0.0204(2) Uani 0.9648(12) 1 d D . P A
1
H4A H 0.4498 0.4119 0.2087 0.024 Uiso 0.9648(12) 1 calc R U P A 1
C5A C 0.52015(17) 0.35981(13) 0.34327(10) 0.0190(2) Uani 0.9648(12) 1 d D . P A
1
C6A C 0.40085(17) 0.21359(14) 0.31495(10) 0.0204(2) Uani 0.9648(12) 1 d D . P A
1
C7A C 0.26917(18) 0.14015(14) 0.21691(11) 0.0245(3) Uani 0.9648(12) 1 d D . P A
1
H7A H 0.2578 0.1892 0.1668 0.029 Uiso 0.9648(12) 1 calc R U P A 1
C8A C 0.1585(2) -0.00080(15) 0.19410(12) 0.0279(3) Uani 0.9648(12) 1 d D . P A 1
H8A H 0.0706 -0.0481 0.1287 0.033 Uiso 0.9648(12) 1 calc R U P A 1
C9A C 0.1741(5) -0.0759(2) 0.2667(2) 0.0298(3) Uani 0.9648(12) 1 d D . P A 1
H9A H 0.0976 -0.1738 0.2494 0.036 Uiso 0.9648(12) 1 calc R U P A 1
C10A C 0.2985(2) -0.00909(15) 0.36195(12) 0.0270(3) Uani 0.9648(12) 1 d D . P A
1
H10A H 0.3074 -0.0610 0.4103 0.032 Uiso 0.9648(12) 1 calc R U P A 1
C11A C 0.41500(19) 0.13778(14) 0.38940(11) 0.0218(3) Uani 0.9648(12) 1 d D . P A
1
N1A N 0.53272(15) 0.19619(12) 0.48663(9) 0.0226(2) Uani 0.9648(12) 1 d D . P A 1
C12A C 0.64235(17) 0.33415(14) 0.51335(10) 0.0196(2) Uani 0.9648(12) 1 d D . P A
1
C13A C 0.76681(18) 0.40295(14) 0.61602(10) 0.0216(3) Uani 0.9648(12) 1 d D . P A
1
H13A H 0.7678 0.3484 0.6633 0.026 Uiso 0.9648(12) 1 calc R U P A 1
C14A C 0.88453(17) 0.54395(14) 0.64908(10) 0.0198(2) Uani 0.9648(12) 1 d D . P A
1
C15A C 0.88591(17) 0.62275(13) 0.57440(10) 0.0186(2) Uani 0.9648(12) 1 d D . P A
1
C16A C 0.76385(16) 0.55947(13) 0.47614(10) 0.0182(2) Uani 0.9648(12) 1 d D . P A
1
C17A C 0.64034(16) 0.41685(13) 0.44368(10) 0.0179(2) Uani 0.9648(12) 1 d D . P A
1
C18A C 0.65079(17) 0.67959(14) 0.23699(10) 0.0206(2) Uani 0.9648(12) 1 d D . P A
1
C19A C 0.67052(19) 0.63041(16) 0.13062(11) 0.0255(3) Uani 0.9648(12) 1 d D . P A
1
H19A H 0.6803 0.5387 0.1033 0.031 Uiso 0.9648(12) 1 calc R U P A 1
C20A C 0.6759(2) 0.71523(17) 0.06461(11) 0.0295(3) Uani 0.9648(12) 1 d D . P A 1
H20A H 0.6904 0.6815 -0.0074 0.035 Uiso 0.9648(12) 1 calc R U P A 1
C21A C 0.66045(19) 0.84855(16) 0.10304(11) 0.0285(3) Uani 0.9648(12) 1 d D . P A
1
H21A H 0.6662 0.9068 0.0580 0.034 Uiso 0.9648(12) 1 calc R U P A 1
C22A C 0.63647(19) 0.89648(16) 0.20782(12) 0.0273(3) Uani 0.9648(12) 1 d D . P A
1
H22A H 0.6227 0.9868 0.2338 0.033 Uiso 0.9648(12) 1 calc R U P A 1
C23A C 0.63245(19) 0.81350(15) 0.27477(11) 0.0241(3) Uani 0.9648(12) 1 d D . P A
1
H23A H 0.6172 0.8477 0.3466 0.029 Uiso 0.9648(12) 1 calc R U P A 1
C24A C 0.99911(17) 0.61230(14) 0.75951(10) 0.0212(3) Uani 0.9648(12) 1 d D . P A
1
C25A C 1.17261(18) 0.71341(15) 0.77952(11) 0.0241(3) Uani 0.9648(12) 1 d D . P A
1
H25A H 1.2189 0.7391 0.7214 0.029 Uiso 0.9648(12) 1 calc R U P A 1
C26A C 1.27869(19) 0.77712(16) 0.88317(11) 0.0283(3) Uani 0.9648(12) 1 d D . P A
1
H26A H 1.3974 0.8444 0.8951 0.034 Uiso 0.9648(12) 1 calc R U P A 1
C27A C 1.2122(2) 0.74305(17) 0.96916(11) 0.0308(3) Uani 0.9648(12) 1 d D . P A 1
H27A H 1.2844 0.7870 1.0401 0.037 Uiso 0.9648(12) 1 calc R U P A 1
C28A C 1.0390(2) 0.64396(17) 0.95067(11) 0.0305(3) Uani 0.9648(12) 1 d D . P A 1
H28A H 0.9921 0.6212 1.0095 0.037 Uiso 0.9648(12) 1 calc R U P A 1
C29A C 0.93378(19) 0.57775(16) 0.84682(11) 0.0261(3) Uani 0.9648(12) 1 d D . P A
1
H29A H 0.8165 0.5084 0.8350 0.031 Uiso 0.9648(12) 1 calc R U P A 1
S1B S 0.9111(18) 0.8235(12) 0.4586(10) 0.023(2) Uiso 0.0352(12) 1 d D U P A 2
C1B C 0.896(5) 0.7661(17) 0.5688(12) 0.028(3) Uiso 0.0352(12) 1 d D U P A 2
H1B H 0.9293 0.8290 0.6414 0.034 Uiso 0.0352(12) 1 calc R U P A 2
C2B C 0.829(4) 0.6168(17) 0.5395(14) 0.021(3) Uiso 0.0352(12) 1 d D U P A 2
C3B C 0.820(4) 0.5179(19) 0.5992(16) 0.031(4) Uiso 0.0352(12) 1 d D U P A 2
C4B C 0.699(4) 0.377(2) 0.5529(18) 0.023(4) Uiso 0.0352(12) 1 d D U P A 2
H4B H 0.6918 0.3117 0.5918 0.028 Uiso 0.0352(12) 1 calc R U P A 2
C5B C 0.585(4) 0.327(2) 0.4473(17) 0.030(3) Uiso 0.0352(12) 1 d D U P A 2
C6B C 0.450(6) 0.187(2) 0.392(2) 0.034(4) Uiso 0.0352(12) 1 d D U P A 2
C7B C 0.421(5) 0.071(2) 0.435(2) 0.035(5) Uiso 0.0352(12) 1 d D U P A 2
H7B H 0.4981 0.0836 0.4994 0.041 Uiso 0.0352(12) 1 calc R U P A 2
C8B C 0.284(5) -0.058(3) 0.382(3) 0.036(5) Uiso 0.0352(12) 1 d D U P A 2
H8B H 0.2590 -0.1314 0.4148 0.044 Uiso 0.0352(12) 1 calc R U P A 2
C9B C 0.179(15) -0.083(7) 0.282(7) 0.034(5) Uiso 0.0352(12) 1 d D U P A 2
H9B H 0.0811 -0.1724 0.2482 0.041 Uiso 0.0352(12) 1 calc R U P A 2
C10B C 0.217(5) 0.018(2) 0.231(2) 0.036(4) Uiso 0.0352(12) 1 d D U P A 2
H10B H 0.1563 -0.0042 0.1590 0.044 Uiso 0.0352(12) 1 calc R U P A 2
C11B C 0.348(5) 0.159(2) 0.287(2) 0.032(4) Uiso 0.0352(12) 1 d D U P A 2
N1B N 0.373(4) 0.2544(19) 0.2317(17) 0.031(4) Uiso 0.0352(12) 1 d D U P A 2
C12B C 0.499(4) 0.385(2) 0.2836(18) 0.027(3) Uiso 0.0352(12) 1 d D U P A 2
C13B C 0.526(4) 0.4870(18) 0.2253(17) 0.026(3) Uiso 0.0352(12) 1 d D U P A 2
H13B H 0.4625 0.4561 0.1528 0.031 Uiso 0.0352(12) 1 calc R U P A 2
C14B C 0.643(3) 0.6277(17) 0.2719(13) 0.017(3) Uiso 0.0352(12) 1 d D U P A 2
C15B C 0.748(4) 0.6619(18) 0.3767(16) 0.024(3) Uiso 0.0352(12) 1 d D U P A 2
C16B C 0.736(4) 0.5621(16) 0.4299(15) 0.026(3) Uiso 0.0352(12) 1 d D U P A 2
C17B C 0.605(4) 0.4213(18) 0.3868(17) 0.026(3) Uiso 0.0352(12) 1 d D U P A 2
C18B C 0.930(3) 0.568(3) 0.7105(13) 0.028(4) Uiso 0.0352(12) 1 d DG U P A 2
C19B C 1.104(3) 0.669(3) 0.7375(17) 0.037(5) Uiso 0.0352(12) 1 d DG U P A 2
H19B H 1.1566 0.7019 0.6835 0.045 Uiso 0.0352(12) 1 calc R U P A 2
C20B C 1.200(3) 0.723(3) 0.8435(19) 0.032(5) Uiso 0.0352(12) 1 d DG U P A 2
H20B H 1.3186 0.7927 0.8619 0.039 Uiso 0.0352(12) 1 calc R U P A 2
C21B C 1.122(4) 0.676(3) 0.9225(14) 0.038(5) Uiso 0.0352(12) 1 d DG U P A 2
H21B H 1.1881 0.7127 0.9950 0.046 Uiso 0.0352(12) 1 calc R U P A 2
C22B C 0.949(4) 0.574(3) 0.8955(15) 0.035(5) Uiso 0.0352(12) 1 d DG U P A 2
H22B H 0.8957 0.5417 0.9495 0.043 Uiso 0.0352(12) 1 calc R U P A 2
C23B C 0.852(3) 0.520(3) 0.7895(17) 0.037(4) Uiso 0.0352(12) 1 d DG U P A 2
H23B H 0.7337 0.4508 0.7710 0.044 Uiso 0.0352(12) 1 calc R U P A 2
C24B C 0.669(3) 0.7293(18) 0.2094(13) 0.023(4) Uiso 0.0352(12) 1 d DG U P A 2
C25B C 0.699(3) 0.6881(19) 0.1054(14) 0.015(4) Uiso 0.0352(12) 1 d DG U P A 2
H25B H 0.7119 0.5979 0.0764 0.018 Uiso 0.0352(12) 1 calc R U P A 2
C26B C 0.710(4) 0.779(2) 0.0436(13) 0.023(4) Uiso 0.0352(12) 1 d DG U P A 2
H26B H 0.7306 0.7505 -0.0275 0.028 Uiso 0.0352(12) 1 calc R U P A 2
C27B C 0.691(4) 0.911(2) 0.0859(17) 0.022(4) Uiso 0.0352(12) 1 d DG U P A 2
H27B H 0.6987 0.9726 0.0437 0.027 Uiso 0.0352(12) 1 calc R U P A 2
C28B C 0.661(4) 0.9519(19) 0.1900(18) 0.025(4) Uiso 0.0352(12) 1 d DG U P A 2
H28B H 0.6481 1.0421 0.2189 0.031 Uiso 0.0352(12) 1 calc R U P A 2
C29B C 0.650(3) 0.861(2) 0.2517(13) 0.017(4) Uiso 0.0352(12) 1 d DG U P A 2
H29B H 0.6294 0.8895 0.3229 0.020 Uiso 0.0352(12) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
S S 0.1246 0.1234 '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
C1A S1A C15A 93.14(8) . . ?
C2A C1A S1A 112.48(13) . . ?
C2A C1A H1A 123.8 . . ?
S1A C1A H1A 123.8 . . ?
C1A C2A C16A 110.42(12) . . ?
C1A C2A C3A 131.76(13) . . ?
C16A C2A C3A 117.81(11) . . ?
C4A C3A C2A 118.85(12) . . ?
C4A C3A C18A 120.96(11) . . ?
C2A C3A C18A 120.19(11) . . ?
C3A C4A C5A 123.31(11) . . ?
C3A C4A H4A 118.3 . . ?
C5A C4A H4A 118.3 . . ?
C17A C5A C6A 116.20(12) . . ?
C17A C5A C4A 118.13(11) . . ?
C6A C5A C4A 125.65(12) . . ?
C7A C6A C5A 123.35(12) . . ?
C7A C6A C11A 118.71(12) . . ?
C5A C6A C11A 117.94(11) . . ?
C8A C7A C6A 120.62(13) . . ?
C8A C7A H7A 119.7 . . ?
C6A C7A H7A 119.7 . . ?
C7A C8A C9A 120.65(14) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C10A C9A C8A 120.54(14) . . ?
C10A C9A H9A 119.7 . . ?
C8A C9A H9A 119.7 . . ?
C9A C10A C11A 120.66(14) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
N1A C11A C10A 116.63(12) . . ?
N1A C11A C6A 124.56(12) . . ?
C10A C11A C6A 118.81(12) . . ?
C12A N1A C11A 117.13(11) . . ?
N1A C12A C17A 122.22(12) . . ?
N1A C12A C13A 119.77(12) . . ?
C17A C12A C13A 118.01(11) . . ?
C14A C13A C12A 123.25(12) . . ?
C14A C13A H13A 118.4 . . ?
C12A C13A H13A 118.4 . . ?
C13A C14A C15A 117.45(11) . . ?
C13A C14A C24A 120.61(12) . . ?
C15A C14A C24A 121.89(11) . . ?
C16A C15A C14A 120.08(11) . . ?
C16A C15A S1A 108.86(10) . . ?
C14A C15A S1A 130.98(10) . . ?
C15A C16A C17A 122.36(12) . . ?
C15A C16A C2A 115.08(11) . . ?
C17A C16A C2A 122.55(11) . . ?
C5A C17A C16A 119.35(11) . . ?
C5A C17A C12A 121.93(11) . . ?
C16A C17A C12A 118.72(11) . . ?
C19A C18A C23A 118.96(12) . . ?
C19A C18A C3A 120.29(12) . . ?
C23A C18A C3A 120.75(11) . . ?
C20A C19A C18A 120.20(13) . . ?
C20A C19A H19A 119.9 . . ?
C18A C19A H19A 119.9 . . ?
C21A C20A C19A 120.52(13) . . ?
C21A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C20A C21A C22A 119.55(13) . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A H21A 120.2 . . ?
C23A C22A C21A 120.49(13) . . ?
C23A C22A H22A 119.8 . . ?
C21A C22A H22A 119.8 . . ?
C22A C23A C18A 120.26(13) . . ?
C22A C23A H23A 119.9 . . ?
C18A C23A H23A 119.9 . . ?
C25A C24A C29A 118.23(12) . . ?
C25A C24A C14A 121.40(12) . . ?
C29A C24A C14A 120.37(12) . . ?
C26A C25A C24A 121.01(13) . . ?
C26A C25A H25A 119.5 . . ?
C24A C25A H25A 119.5 . . ?
C27A C26A C25A 120.30(14) . . ?
C27A C26A H26A 119.8 . . ?
C25A C26A H26A 119.8 . . ?
C26A C27A C28A 119.33(13) . . ?
C26A C27A H27A 120.3 . . ?
C28A C27A H27A 120.3 . . ?
C27A C28A C29A 120.57(14) . . ?
C27A C28A H28A 119.7 . . ?
C29A C28A H28A 119.7 . . ?
C28A C29A C24A 120.55(14) . . ?
C28A C29A H29A 119.7 . . ?
C24A C29A H29A 119.7 . . ?
C1B S1B C15B 91.0(7) . . ?
C2B C1B S1B 111.9(10) . . ?
C2B C1B H1B 124.0 . . ?
S1B C1B H1B 124.0 . . ?
C1B C2B C16B 107.3(9) . . ?
C1B C2B C3B 133.3(11) . . ?
C16B C2B C3B 119.0(9) . . ?
C4B C3B C2B 118.3(10) . . ?
C4B C3B C18B 120.8(10) . . ?
C2B C3B C18B 120.8(11) . . ?
C3B C4B C5B 122.2(11) . . ?
C3B C4B H4B 118.9 . . ?
C5B C4B H4B 118.9 . . ?
C17B C5B C6B 113.3(9) . . ?
C17B C5B C4B 118.9(10) . . ?
C6B C5B C4B 127.8(10) . . ?
C7B C6B C11B 118.5(10) . . ?
C7B C6B C5B 122.1(11) . . ?
C11B C6B C5B 119.3(10) . . ?
C8B C7B C6B 120.0(12) . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C9B 121.2(13) . . ?
C7B C8B H8B 119.4 . . ?
C9B C8B H8B 119.4 . . ?
C10B C9B C8B 120.6(14) . . ?
C10B C9B H9B 119.7 . . ?
C8B C9B H9B 119.7 . . ?
C9B C10B C11B 119.8(13) . . ?
C9B C10B H10B 120.1 . . ?
C11B C10B H10B 120.1 . . ?
N1B C11B C10B 115.6(11) . . ?
N1B C11B C6B 125.1(10) . . ?
C10B C11B C6B 119.1(10) . . ?
C12B N1B C11B 115.4(11) . . ?
N1B C12B C17B 123.0(10) . . ?
N1B C12B C13B 115.8(10) . . ?
C17B C12B C13B 121.2(10) . . ?
C14B C13B C12B 121.7(11) . . ?
C14B C13B H13B 119.2 . . ?
C12B C13B H13B 119.2 . . ?
C13B C14B C15B 115.8(10) . . ?
C13B C14B C24B 120.3(10) . . ?
C15B C14B C24B 123.5(11) . . ?
C16B C15B C14B 123.3(9) . . ?
C16B C15B S1B 107.4(7) . . ?
C14B C15B S1B 129.3(9) . . ?
C15B C16B C17B 120.9(10) . . ?
C15B C16B C2B 116.6(9) . . ?
C17B C16B C2B 120.7(11) . . ?
C5B C17B C12B 123.9(9) . . ?
C5B C17B C16B 119.6(9) . . ?
C12B C17B C16B 116.6(9) . . ?
C19B C18B C23B 120.0 . . ?
C19B C18B C3B 120.6(10) . . ?
C23B C18B C3B 119.2(10) . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C20B C19B H19B 120.0 . . ?
C21B C20B C19B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C22B C23B C18B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C18B C23B H23B 120.0 . . ?
C25B C24B C29B 120.0 . . ?
C25B C24B C14B 119.9(10) . . ?
C29B C24B C14B 120.0(10) . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C24B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C24B C29B H29B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C1A 1.7065(17) . ?
S1A C15A 1.7272(13) . ?
C1A C2A 1.381(2) . ?
C1A H1A 0.9500 . ?
C2A C16A 1.4229(17) . ?
C2A C3A 1.4447(17) . ?
C3A C4A 1.3727(18) . ?
C3A C18A 1.4809(18) . ?
C4A C5A 1.4371(18) . ?
C4A H4A 0.9500 . ?
C5A C17A 1.4045(17) . ?
C5A C6A 1.4273(17) . ?
C6A C7A 1.4243(18) . ?
C6A C11A 1.4313(19) . ?
C7A C8A 1.3725(19) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.408(2) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.369(2) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.4270(19) . ?
C10A H10A 0.9500 . ?
C11A N1A 1.3634(17) . ?
N1A C12A 1.3396(17) . ?
C12A C17A 1.4191(18) . ?
C12A C13A 1.4394(18) . ?
C13A C14A 1.3775(18) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4392(18) . ?
C14A C24A 1.4850(17) . ?
C15A C16A 1.3882(17) . ?
C16A C17A 1.4056(17) . ?
C18A C19A 1.3974(18) . ?
C18A C23A 1.3997(18) . ?
C19A C20A 1.390(2) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.384(2) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.388(2) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3864(19) . ?
C22A H22A 0.9500 . ?
C23A H23A 0.9500 . ?
C24A C25A 1.3951(19) . ?
C24A C29A 1.3986(19) . ?
C25A C26A 1.3895(18) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.384(2) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.388(2) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3898(19) . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
S1B C1B 1.716(10) . ?
S1B C15B 1.730(9) . ?
C1B C2B 1.387(9) . ?
C1B H1B 0.9500 . ?
C2B C16B 1.421(9) . ?
C2B C3B 1.443(9) . ?
C3B C4B 1.383(9) . ?
C3B C18B 1.491(8) . ?
C4B C5B 1.443(9) . ?
C4B H4B 0.9500 . ?
C5B C17B 1.400(9) . ?
C5B C6B 1.436(9) . ?
C6B C7B 1.426(9) . ?
C6B C11B 1.435(9) . ?
C7B C8B 1.369(10) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.407(10) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.368(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.431(9) . ?
C10B H10B 0.9500 . ?
C11B N1B 1.357(9) . ?
N1B C12B 1.340(9) . ?
C12B C17B 1.411(9) . ?
C12B C13B 1.443(9) . ?
C13B C14B 1.375(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.430(9) . ?
C14B C24B 1.483(8) . ?
C15B C16B 1.384(9) . ?
C16B C17B 1.413(9) . ?
C18B C19B 1.3900 . ?
C18B C23B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B H19B 0.9500 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B H23B 0.9500 . ?
C24B C25B 1.3900 . ?
C24B C29B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
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
C15A S1A C1A C2A 1.01(13) . . . . ?
S1A C1A C2A C16A -1.28(16) . . . . ?
S1A C1A C2A C3A -179.96(12) . . . . ?
C1A C2A C3A C4A 178.82(15) . . . . ?
C16A C2A C3A C4A 0.22(18) . . . . ?
C1A C2A C3A C18A -1.1(2) . . . . ?
C16A C2A C3A C18A -179.67(11) . . . . ?
C2A C3A C4A C5A 0.69(19) . . . . ?
C18A C3A C4A C5A -179.41(12) . . . . ?
C3A C4A C5A C17A -0.99(19) . . . . ?
C3A C4A C5A C6A -179.45(12) . . . . ?
C17A C5A C6A C7A 179.09(12) . . . . ?
C4A C5A C6A C7A -2.4(2) . . . . ?
C17A C5A C6A C11A -0.81(18) . . . . ?
C4A C5A C6A C11A 177.67(12) . . . . ?
C5A C6A C7A C8A 179.82(13) . . . . ?
C11A C6A C7A C8A -0.3(2) . . . . ?
C6A C7A C8A C9A -0.6(3) . . . . ?
C7A C8A C9A C10A 0.8(5) . . . . ?
C8A C9A C10A C11A -0.1(5) . . . . ?
C9A C10A C11A N1A 179.0(3) . . . . ?
C9A C10A C11A C6A -0.7(3) . . . . ?
C7A C6A C11A N1A -178.76(13) . . . . ?
C5A C6A C11A N1A 1.1(2) . . . . ?
C7A C6A C11A C10A 0.9(2) . . . . ?
C5A C6A C11A C10A -179.19(12) . . . . ?
C10A C11A N1A C12A -179.81(12) . . . . ?
C6A C11A N1A C12A -0.1(2) . . . . ?
C11A N1A C12A C17A -1.15(19) . . . . ?
C11A N1A C12A C13A 178.58(12) . . . . ?
N1A C12A C13A C14A 179.58(12) . . . . ?
C17A C12A C13A C14A -0.68(19) . . . . ?
C12A C13A C14A C15A -2.50(19) . . . . ?
C12A C13A C14A C24A 174.97(12) . . . . ?
C13A C14A C15A C16A 4.02(18) . . . . ?
C24A C14A C15A C16A -173.42(11) . . . . ?
C13A C14A C15A S1A -179.61(10) . . . . ?
C24A C14A C15A S1A 2.95(19) . . . . ?
C1A S1A C15A C16A -0.42(10) . . . . ?
C1A S1A C15A C14A -177.10(13) . . . . ?
C14A C15A C16A C17A -2.42(19) . . . . ?
S1A C15A C16A C17A -179.53(10) . . . . ?
C14A C15A C16A C2A 176.85(11) . . . . ?
S1A C15A C16A C2A -0.25(14) . . . . ?
C1A C2A C16A C15A 0.99(17) . . . . ?
C3A C2A C16A C15A 179.88(11) . . . . ?
C1A C2A C16A C17A -179.73(12) . . . . ?
C3A C2A C16A C17A -0.85(19) . . . . ?
C6A C5A C17A C16A 178.95(11) . . . . ?
C4A C5A C17A C16A 0.35(18) . . . . ?
C6A C5A C17A C12A -0.39(18) . . . . ?
C4A C5A C17A C12A -178.99(11) . . . . ?
C15A C16A C17A C5A 179.78(11) . . . . ?
C2A C16A C17A C5A 0.55(19) . . . . ?
C15A C16A C17A C12A -0.86(19) . . . . ?
C2A C16A C17A C12A 179.92(11) . . . . ?
N1A C12A C17A C5A 1.46(19) . . . . ?
C13A C12A C17A C5A -178.27(11) . . . . ?
N1A C12A C17A C16A -177.88(11) . . . . ?
C13A C12A C17A C16A 2.38(18) . . . . ?
C4A C3A C18A C19A -54.42(18) . . . . ?
C2A C3A C18A C19A 125.47(14) . . . . ?
C4A C3A C18A C23A 125.17(14) . . . . ?
C2A C3A C18A C23A -54.94(17) . . . . ?
C23A C18A C19A C20A 1.5(2) . . . . ?
C3A C18A C19A C20A -178.92(13) . . . . ?
C18A C19A C20A C21A -0.5(2) . . . . ?
C19A C20A C21A C22A -1.0(2) . . . . ?
C20A C21A C22A C23A 1.6(2) . . . . ?
C21A C22A C23A C18A -0.6(2) . . . . ?
C19A C18A C23A C22A -0.9(2) . . . . ?
C3A C18A C23A C22A 179.50(12) . . . . ?
C13A C14A C24A C25A 145.53(13) . . . . ?
C15A C14A C24A C25A -37.11(18) . . . . ?
C13A C14A C24A C29A -35.34(18) . . . . ?
C15A C14A C24A C29A 142.02(13) . . . . ?
C29A C24A C25A C26A 0.7(2) . . . . ?
C14A C24A C25A C26A 179.81(12) . . . . ?
C24A C25A C26A C27A -1.2(2) . . . . ?
C25A C26A C27A C28A 0.4(2) . . . . ?
C26A C27A C28A C29A 0.9(2) . . . . ?
C27A C28A C29A C24A -1.5(2) . . . . ?
C25A C24A C29A C28A 0.7(2) . . . . ?
C14A C24A C29A C28A -178.50(13) . . . . ?
C15B S1B C1B C2B 24(3) . . . . ?
S1B C1B C2B C16B -21(4) . . . . ?
S1B C1B C2B C3B 168(4) . . . . ?
C1B C2B C3B C4B 161(4) . . . . ?
C16B C2B C3B C4B -10(5) . . . . ?
C1B C2B C3B C18B -16(6) . . . . ?
C16B C2B C3B C18B 174(3) . . . . ?
C2B C3B C4B C5B 0(6) . . . . ?
C18B C3B C4B C5B 177(3) . . . . ?
C3B C4B C5B C17B 4(6) . . . . ?
C3B C4B C5B C6B -177(5) . . . . ?
C17B C5B C6B C7B 173(4) . . . . ?
C4B C5B C6B C7B -6(8) . . . . ?
C17B C5B C6B C11B -2(7) . . . . ?
C4B C5B C6B C11B 179(4) . . . . ?
C11B C6B C7B C8B -9(7) . . . . ?
C5B C6B C7B C8B 176(5) . . . . ?
C6B C7B C8B C9B 6(11) . . . . ?
C7B C8B C9B C10B 3(18) . . . . ?
C8B C9B C10B C11B -8(17) . . . . ?
C9B C10B C11B N1B -178(9) . . . . ?
C9B C10B C11B C6B 5(11) . . . . ?
C7B C6B C11B N1B -173(5) . . . . ?
C5B C6B C11B N1B 2(8) . . . . ?
C7B C6B C11B C10B 3(8) . . . . ?
C5B C6B C11B C10B 178(5) . . . . ?
C10B C11B N1B C12B -179(4) . . . . ?
C6B C11B N1B C12B -2(7) . . . . ?
C11B N1B C12B C17B 3(6) . . . . ?
C11B N1B C12B C13B 180(4) . . . . ?
N1B C12B C13B C14B 176(4) . . . . ?
C17B C12B C13B C14B -7(6) . . . . ?
C12B C13B C14B C15B 6(5) . . . . ?
C12B C13B C14B C24B 180(3) . . . . ?
C13B C14B C15B C16B 0(5) . . . . ?
C24B C14B C15B C16B -173(3) . . . . ?
C13B C14B C15B S1B 178(3) . . . . ?
C24B C14B C15B S1B 5(5) . . . . ?
C1B S1B C15B C16B -19(3) . . . . ?
C1B S1B C15B C14B 163(4) . . . . ?
C14B C15B C16B C17B -6(6) . . . . ?
S1B C15B C16B C17B 176(3) . . . . ?
C14B C15B C16B C2B -171(4) . . . . ?
S1B C15B C16B C2B 11(4) . . . . ?
C1B C2B C16B C15B 6(5) . . . . ?
C3B C2B C16B C15B 179(4) . . . . ?
C1B C2B C16B C17B -159(4) . . . . ?
C3B C2B C16B C17B 14(5) . . . . ?
C6B C5B C17B C12B 2(6) . . . . ?
C4B C5B C17B C12B -179(4) . . . . ?
C6B C5B C17B C16B -179(4) . . . . ?
C4B C5B C17B C16B 0(6) . . . . ?
N1B C12B C17B C5B -3(7) . . . . ?
C13B C12B C17B C5B -180(4) . . . . ?
N1B C12B C17B C16B 178(4) . . . . ?
C13B C12B C17B C16B 1(6) . . . . ?
C15B C16B C17B C5B -174(4) . . . . ?
C2B C16B C17B C5B -9(6) . . . . ?
C15B C16B C17B C12B 5(6) . . . . ?
C2B C16B C17B C12B 170(4) . . . . ?
C4B C3B C18B C19B 146(3) . . . . ?
C2B C3B C18B C19B -37(4) . . . . ?
C4B C3B C18B C23B -39(4) . . . . ?
C2B C3B C18B C23B 138(3) . . . . ?
C23B C18B C19B C20B 0.0 . . . . ?
C3B C18B C19B C20B 175(3) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C18B 0.0 . . . . ?
C19B C18B C23B C22B 0.0 . . . . ?
C3B C18B C23B C22B -175(2) . . . . ?
C13B C14B C24B C25B -48(3) . . . . ?
C15B C14B C24B C25B 125(3) . . . . ?
C13B C14B C24B C29B 128(3) . . . . ?
C15B C14B C24B C29B -60(3) . . . . ?
C29B C24B C25B C26B 0.0 . . . . ?
C14B C24B C25B C26B 175(2) . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B C24B 0.0 . . . . ?
C25B C24B C29B C28B 0.0 . . . . ?
C14B C24B C29B C28B -175.2(19) . . . . ?
