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#$Date: 2024-12-06 22:36:35 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/01/7160137.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_7160137
loop_
_publ_author_name
'Barranco, Stefano'
'Pagnanini, Alessio'
'Cuccu, Federico'
'Caboni, Pierluigi'
'Guillot, Régis'
'Aitken, David J.'
'Frongia, Angelo'
_publ_section_title
;
 Substrate-dependent regiodivergence in [3 + 2] annulation reactions of
 2-(phenacylethylidene)cyclobutanones with thioureas.
;
_journal_issue                   39
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              8048
_journal_page_last               8053
_journal_paper_doi               10.1039/d4ob01103a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C19 H18 N2 O2 S'
_chemical_formula_sum            'C19 H18 N2 O2 S'
_chemical_formula_weight         338.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.1680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.3538(2)
_cell_length_b                   29.2862(4)
_cell_length_c                   7.77910(10)
_cell_measurement_reflns_used    8990
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      64.97
_cell_measurement_theta_min      5.70
_cell_volume                     3261.44(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker VENTURE PHOTONIII c7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            54989
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         65.197
_diffrn_reflns_theta_min         4.319
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX4'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+12.8978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5283
_reflns_number_total             5541
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob01103a2.cif
_cod_data_source_block           5f
_cod_depositor_comments
'Adding full bibliography for 7160135--7160138.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7160137
_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   0.838
_shelx_estimated_absorpt_t_max   0.930
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.42729(7) 0.45534(3) 1.22309(12) 0.0203(2) Uani 1 1 d . . . . .
O2 O 0.1802(2) 0.52616(12) 0.7504(4) 0.0339(8) Uani 1 1 d . . . . .
O3 O 0.49197(19) 0.45067(9) 0.6240(3) 0.0193(6) Uani 1 1 d . . . . .
H300 H 0.517516 0.473718 0.671269 0.029 Uiso 1 1 calc R U . . .
N3 N 0.3413(2) 0.48183(12) 0.9177(4) 0.0202(7) Uani 1 1 d . . . . .
H3A H 0.309924 0.504132 0.962700 0.024 Uiso 1 1 calc R U . . .
N4 N 0.4467(2) 0.42848(11) 0.8981(4) 0.0193(7) Uani 1 1 d . . . . .
H4A H 0.487961 0.407581 0.932568 0.023 Uiso 1 1 calc R U . . .
C1 C 0.0022(3) 0.57758(14) -0.0133(5) 0.0218(9) Uani 1 1 d . . . . .
C2 C -0.0854(3) 0.55825(15) -0.0568(6) 0.0254(10) Uani 1 1 d . . . . .
H2 H -0.107924 0.534518 0.012361 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1395(3) 0.57350(16) -0.2000(6) 0.0319(11) Uani 1 1 d . . . . .
H3 H -0.198991 0.560219 -0.228644 0.038 Uiso 1 1 calc R U . . .
C4 C -0.1073(3) 0.60785(16) -0.3011(6) 0.0320(11) Uani 1 1 d . . . . .
H4 H -0.145143 0.618669 -0.397879 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0199(3) 0.62661(16) -0.2615(6) 0.0320(11) Uani 1 1 d . . . . .
H5 H 0.002599 0.649967 -0.332445 0.038 Uiso 1 1 calc R U . . .
C6 C 0.0347(3) 0.61151(15) -0.1194(6) 0.0273(10) Uani 1 1 d . . . . .
H6 H 0.094875 0.624349 -0.093794 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0587(3) 0.56327(13) 0.1453(5) 0.0203(9) Uani 1 1 d . . . . .
C8 C 0.1559(3) 0.56041(14) 0.1491(5) 0.0213(9) Uani 1 1 d . . . . .
H8 H 0.186486 0.566897 0.047597 0.026 Uiso 1 1 calc R U . . .
C9 C 0.2083(3) 0.54830(14) 0.2979(5) 0.0216(9) Uani 1 1 d . . . . .
H9 H 0.274232 0.545794 0.297027 0.026 Uiso 1 1 calc R U . . .
C10 C 0.1648(3) 0.53966(13) 0.4503(5) 0.0207(9) Uani 1 1 d . . . . .
C11 C 0.0682(3) 0.54403(13) 0.4483(6) 0.0230(9) Uani 1 1 d . . . . .
H11 H 0.037924 0.539600 0.551646 0.028 Uiso 1 1 calc R U . . .
C12 C 0.0160(3) 0.55468(14) 0.2986(6) 0.0243(9) Uani 1 1 d . . . . .
H12 H -0.050045 0.556249 0.298919 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2172(3) 0.52556(14) 0.6140(5) 0.0226(9) Uani 1 1 d . . . . .
C14 C 0.3158(3) 0.50726(14) 0.6098(5) 0.0199(8) Uani 1 1 d . . . . .
H14A H 0.326016 0.496231 0.492328 0.024 Uiso 1 1 calc R U . . .
H14B H 0.361200 0.532017 0.638978 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3312(3) 0.46845(13) 0.7376(5) 0.0168(8) Uani 1 1 d . . . . .
C16 C 0.4043(3) 0.45588(13) 1.0060(5) 0.0180(8) Uani 1 1 d . . . . .
C17 C 0.4171(3) 0.43696(14) 0.7166(5) 0.0182(8) Uani 1 1 d . . . . .
C18 C 0.3545(3) 0.40022(14) 0.6314(5) 0.0219(9) Uani 1 1 d . . . . .
H18A H 0.364602 0.369487 0.682403 0.026 Uiso 1 1 calc R U . . .
H18B H 0.355687 0.399185 0.504403 0.026 Uiso 1 1 calc R U . . .
C19 C 0.2686(3) 0.42557(14) 0.6949(6) 0.0229(9) Uani 1 1 d . . . . .
H19A H 0.243456 0.411443 0.797471 0.027 Uiso 1 1 calc R U . . .
H19B H 0.218346 0.430965 0.603222 0.027 Uiso 1 1 calc R U . . .
C20 C 1.2165(3) 0.29769(14) 0.8336(5) 0.0218(9) Uani 1 1 d . . . . .
C21 C 1.2387(3) 0.32760(15) 0.9694(6) 0.0268(10) Uani 1 1 d . . . . .
H21 H 1.190419 0.344892 1.015820 0.032 Uiso 1 1 calc R U . . .
C22 C 1.3303(3) 0.33260(15) 1.0384(6) 0.0297(10) Uani 1 1 d . . . . .
H22 H 1.344465 0.353351 1.130509 0.036 Uiso 1 1 calc R U . . .
C23 C 1.4006(3) 0.30730(17) 0.9724(7) 0.0334(11) Uani 1 1 d . . . . .
H23 H 1.463197 0.310432 1.019507 0.040 Uiso 1 1 calc R U . . .
C24 C 1.3796(3) 0.27730(16) 0.8373(6) 0.0306(11) Uani 1 1 d . . . . .
H24 H 1.427868 0.259830 0.791876 0.037 Uiso 1 1 calc R U . . .
C25 C 1.2883(3) 0.27275(15) 0.7685(6) 0.0267(10) Uani 1 1 d . . . . .
H25 H 1.274581 0.252272 0.675392 0.032 Uiso 1 1 calc R U . . .
C26 C 1.1189(3) 0.29231(14) 0.7593(5) 0.0203(9) Uani 1 1 d . . . . .
C27 C 1.0858(3) 0.25056(15) 0.6929(6) 0.0280(10) Uani 1 1 d . . . . .
H27 H 1.126184 0.224814 0.696266 0.034 Uiso 1 1 calc R U . . .
C28 C 0.9949(3) 0.24626(17) 0.6222(6) 0.0327(11) Uani 1 1 d . . . . .
H28 H 0.974043 0.217792 0.575172 0.039 Uiso 1 1 calc R U . . .
C29 C 0.9336(3) 0.28328(16) 0.6192(6) 0.0274(10) Uani 1 1 d . . . . .
C30 C 0.9658(3) 0.32435(16) 0.6884(6) 0.0319(11) Uani 1 1 d . . . . .
H30 H 0.924695 0.349769 0.689288 0.038 Uiso 1 1 calc R U . . .
C31 C 1.0566(3) 0.32881(14) 0.7559(6) 0.0265(10) Uani 1 1 d . . . . .
H31 H 1.077359 0.357472 0.801258 0.032 Uiso 1 1 calc R U . . .
N1A N 0.5779(3) 0.36432(17) 0.2715(7) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
H1A H 0.526054 0.378813 0.237637 0.032 Uiso 0.739(3) 1 calc R U P A 1
N2A N 0.7035(3) 0.32278(16) 0.2483(6) 0.0215(4) Uani 0.739(3) 1 d . . P A 1
H2A H 0.751592 0.310157 0.202581 0.026 Uiso 0.739(3) 1 calc R U P A 1
O5A O 0.6322(3) 0.39056(13) 0.5466(5) 0.0217(9) Uani 0.739(3) 1 d . . P A 1
H5A H 0.584858 0.404872 0.574460 0.033 Uiso 0.739(3) 1 calc R U P A 1
C32A C 0.8338(5) 0.2806(2) 0.5409(10) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
C33A C 0.7672(4) 0.3195(2) 0.5526(7) 0.0215(4) Uani 0.739(3) 1 d . . P A 1
H33C H 0.800437 0.348316 0.531508 0.026 Uiso 0.739(3) 1 calc R U P A 1
H33D H 0.746457 0.320712 0.671140 0.026 Uiso 0.739(3) 1 calc R U P A 1
C34A C 0.6815(4) 0.3161(2) 0.4255(8) 0.0215(4) Uani 0.739(3) 1 d . . P A 1
C35A C 0.6422(4) 0.3504(2) 0.1625(7) 0.0215(4) Uani 0.739(3) 1 d . . P A 1
C36A C 0.6043(4) 0.3526(2) 0.4502(10) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
C37A C 0.5433(4) 0.3158(2) 0.5264(8) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
H37A H 0.479909 0.313545 0.467693 0.032 Uiso 0.739(3) 1 calc R U P A 1
H37B H 0.540079 0.318380 0.652790 0.032 Uiso 0.739(3) 1 calc R U P A 1
C38A C 0.6135(7) 0.2770(4) 0.4700(15) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
H38C H 0.637892 0.257025 0.565767 0.032 Uiso 0.739(3) 1 calc R U P A 1
H38D H 0.589356 0.258769 0.369216 0.032 Uiso 0.739(3) 1 calc R U P A 1
S2A S 0.6428(2) 0.36928(7) -0.0430(4) 0.0215(4) Uani 0.739(3) 1 d . . P A 1
O4A O 0.8094(3) 0.24500(15) 0.4666(6) 0.0267(5) Uani 0.739(3) 1 d . . P A 1
N1B N 0.6064(10) 0.3684(5) 0.617(2) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
H1B H 0.561960 0.389003 0.621515 0.032 Uiso 0.261(3) 1 calc R U P A 2
N2B N 0.7147(10) 0.3202(5) 0.7149(19) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
H2B H 0.756603 0.307158 0.787143 0.032 Uiso 0.261(3) 1 calc R U P A 2
O5B O 0.6778(9) 0.3828(4) 0.3615(15) 0.032(3) Uani 0.261(3) 1 d . . P A 2
H5B H 0.641674 0.405266 0.347060 0.048 Uiso 0.261(3) 1 calc R U P A 2
C32B C 0.8498(14) 0.2671(7) 0.527(3) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
C34B C 0.6998(12) 0.3092(6) 0.527(2) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
C33B C 0.7911(11) 0.3032(6) 0.447(2) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
H33A H 0.778227 0.295989 0.322773 0.032 Uiso 0.261(3) 1 calc R U P A 2
H33B H 0.825919 0.332385 0.454755 0.032 Uiso 0.261(3) 1 calc R U P A 2
C38B C 0.605(2) 0.2801(11) 0.454(4) 0.0215(4) Uani 0.261(3) 1 d . . P A 2
H38A H 0.619136 0.253688 0.380772 0.026 Uiso 0.261(3) 1 calc R U P A 2
H38B H 0.565006 0.270583 0.546135 0.026 Uiso 0.261(3) 1 calc R U P A 2
S2B S 0.6431(8) 0.3597(3) 0.9505(15) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
C37B C 0.5723(11) 0.3137(5) 0.368(2) 0.0215(4) Uani 0.261(3) 1 d . . P A 2
H37C H 0.505410 0.319179 0.384429 0.026 Uiso 0.261(3) 1 calc R U P A 2
H37D H 0.581987 0.311171 0.243876 0.026 Uiso 0.261(3) 1 calc R U P A 2
C35B C 0.6558(12) 0.3525(6) 0.756(2) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
C36B C 0.6338(12) 0.3481(7) 0.456(2) 0.0215(4) Uani 0.261(3) 1 d . . P A 2
O4B O 0.8172(8) 0.2263(4) 0.5283(17) 0.0267(5) Uani 0.261(3) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0096 '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 0.0311 0.0189 '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
C16 N3 C15 111.1(3) . . ?
C16 N4 C17 112.9(3) . . ?
C6 C1 C2 118.6(4) . . ?
C6 C1 C7 120.5(4) . . ?
C2 C1 C7 120.9(4) . . ?
C3 C2 C1 120.4(4) . . ?
C4 C3 C2 120.2(4) . . ?
C3 C4 C5 120.0(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C1 120.5(4) . . ?
C8 C7 C12 118.0(4) . . ?
C8 C7 C1 121.2(4) . . ?
C12 C7 C1 120.7(4) . . ?
C9 C8 C7 121.1(4) . . ?
C8 C9 C10 120.4(4) . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 C13 118.4(4) . . ?
C9 C10 C13 123.0(4) . . ?
C12 C11 C10 120.8(4) . . ?
C11 C12 C7 121.1(4) . . ?
O2 C13 C10 121.0(4) . . ?
O2 C13 C14 119.3(4) . . ?
C10 C13 C14 119.6(3) . . ?
C15 C14 C13 110.0(3) . . ?
N3 C15 C14 115.5(3) . . ?
N3 C15 C17 103.7(3) . . ?
C14 C15 C17 117.0(3) . . ?
N3 C15 C19 115.9(3) . . ?
C14 C15 C19 114.1(3) . . ?
C17 C15 C19 87.1(3) . . ?
N3 C16 N4 110.0(3) . . ?
N3 C16 S1 126.4(3) . . ?
N4 C16 S1 123.6(3) . . ?
O3 C17 N4 111.5(3) . . ?
O3 C17 C18 115.5(3) . . ?
N4 C17 C18 114.8(3) . . ?
O3 C17 C15 121.9(3) . . ?
N4 C17 C15 100.1(3) . . ?
C18 C17 C15 91.0(3) . . ?
C17 C18 C19 88.9(3) . . ?
C18 C19 C15 89.7(3) . . ?
C25 C20 C21 118.3(4) . . ?
C25 C20 C26 120.4(4) . . ?
C21 C20 C26 121.3(4) . . ?
C20 C21 C22 121.1(4) . . ?
C23 C22 C21 119.7(4) . . ?
C22 C23 C24 119.9(4) . . ?
C25 C24 C23 120.1(4) . . ?
C24 C25 C20 121.0(4) . . ?
C31 C26 C27 117.7(4) . . ?
C31 C26 C20 120.8(4) . . ?
C27 C26 C20 121.5(4) . . ?
C28 C27 C26 120.8(4) . . ?
C27 C28 C29 120.7(4) . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 C32B 136.5(8) . . ?
C28 C29 C32B 104.9(8) . . ?
C30 C29 C32A 118.7(4) . . ?
C28 C29 C32A 122.8(4) . . ?
C31 C30 C29 120.7(4) . . ?
C30 C31 C26 121.6(4) . . ?
C35A N1A C36A 112.5(5) . . ?
C35A N2A C34A 112.0(5) . . ?
O4A C32A C33A 120.9(6) . . ?
O4A C32A C29 117.4(5) . . ?
C33A C32A C29 121.7(5) . . ?
C32A C33A C34A 113.6(5) . . ?
N2A C34A C33A 112.7(5) . . ?
N2A C34A C38A 119.6(6) . . ?
C33A C34A C38A 113.0(5) . . ?
N2A C34A C36A 103.3(5) . . ?
C33A C34A C36A 115.0(5) . . ?
C38A C34A C36A 90.8(6) . . ?
N2A C35A N1A 108.8(5) . . ?
N2A C35A S2A 128.3(4) . . ?
N1A C35A S2A 122.8(4) . . ?
O5A C36A N1A 111.9(5) . . ?
O5A C36A C37A 120.3(6) . . ?
N1A C36A C37A 114.8(5) . . ?
O5A C36A C34A 115.9(5) . . ?
N1A C36A C34A 100.5(5) . . ?
C37A C36A C34A 89.9(5) . . ?
C36A C37A C38A 90.2(6) . . ?
C34A C38A C37A 87.4(7) . . ?
C35B N1B C36B 113.0(14) . . ?
C35B N2B C34B 110.1(14) . . ?
O4B C32B C29 126.7(16) . . ?
O4B C32B C33B 118.4(18) . . ?
C29 C32B C33B 114.3(15) . . ?
N2B C34B C33B 111.4(14) . . ?
N2B C34B C36B 103.2(13) . . ?
C33B C34B C36B 117.8(15) . . ?
N2B C34B C38B 119.9(17) . . ?
C33B C34B C38B 120.8(18) . . ?
C36B C34B C38B 78.0(15) . . ?
C32B C33B C34B 113.5(16) . . ?
C37B C38B C34B 92(2) . . ?
C37B C38B C36B 46.2(15) . . ?
C34B C38B C36B 48.4(12) . . ?
C38B C37B C36B 95.9(19) . . ?
N2B C35B N1B 111.2(15) . . ?
N2B C35B S2B 117.3(14) . . ?
N1B C35B S2B 130.6(14) . . ?
O5B C36B N1B 107.9(15) . . ?
O5B C36B C37B 121.2(15) . . ?
N1B C36B C37B 119.1(15) . . ?
O5B C36B C34B 114.9(14) . . ?
N1B C36B C34B 101.0(14) . . ?
C37B C36B C34B 89.7(14) . . ?
O5B C36B C38B 142.1(16) . . ?
N1B C36B C38B 109.8(15) . . ?
C37B C36B C38B 38.0(10) . . ?
C34B C36B C38B 53.6(11) . . ?
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 C16 1.697(4) . ?
O2 C13 1.221(5) . ?
O3 C17 1.395(5) . ?
N3 C16 1.333(5) . ?
N3 C15 1.452(5) . ?
N4 C16 1.339(5) . ?
N4 C17 1.466(5) . ?
C1 C6 1.393(6) . ?
C1 C2 1.398(6) . ?
C1 C7 1.487(6) . ?
C2 C3 1.385(6) . ?
C3 C4 1.377(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.381(6) . ?
C7 C8 1.396(6) . ?
C7 C12 1.403(6) . ?
C8 C9 1.380(6) . ?
C9 C10 1.402(6) . ?
C10 C11 1.392(6) . ?
C10 C13 1.489(6) . ?
C11 C12 1.373(6) . ?
C13 C14 1.517(6) . ?
C14 C15 1.516(5) . ?
C15 C17 1.558(5) . ?
C15 C19 1.566(6) . ?
C17 C18 1.522(6) . ?
C18 C19 1.550(6) . ?
C20 C25 1.388(6) . ?
C20 C21 1.391(6) . ?
C20 C26 1.485(6) . ?
C21 C22 1.392(6) . ?
C22 C23 1.380(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.386(6) . ?
C26 C31 1.393(6) . ?
C26 C27 1.397(6) . ?
C27 C28 1.384(7) . ?
C28 C29 1.396(7) . ?
C29 C30 1.383(7) . ?
C29 C32B 1.44(2) . ?
C29 C32A 1.518(8) . ?
C30 C31 1.376(6) . ?
N1A C35A 1.360(7) . ?
N1A C36A 1.455(9) . ?
N2A C35A 1.338(7) . ?
N2A C34A 1.449(7) . ?
O5A C36A 1.384(8) . ?
C32A O4A 1.230(8) . ?
C32A C33A 1.493(8) . ?
C33A C34A 1.525(8) . ?
C34A C38A 1.560(14) . ?
C34A C36A 1.562(8) . ?
C35A S2A 1.692(6) . ?
C36A C37A 1.534(9) . ?
C37A C38A 1.603(12) . ?
N1B C35B 1.34(2) . ?
N1B C36B 1.46(2) . ?
N2B C35B 1.32(2) . ?
N2B C34B 1.50(2) . ?
O5B C36B 1.43(2) . ?
C32B O4B 1.28(2) . ?
C32B C33B 1.46(2) . ?
C34B C33B 1.50(2) . ?
C34B C36B 1.56(2) . ?
C34B C38B 1.67(4) . ?
C38B C37B 1.26(3) . ?
C38B C36B 2.03(4) . ?
S2B C35B 1.55(2) . ?
C37B C36B 1.47(2) . ?
