#------------------------------------------------------------------------------
#$Date: 2023-07-06 03:46:00 +0300 (Thu, 06 Jul 2023) $
#$Revision: 285013 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/94/7159453.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_7159453
loop_
_publ_author_name
'Subbi Reddy, Manyam'
'Nanubolu, Jagadeesh Babu'
'Suresh, Surisetti'
_publ_section_title
;
 Design and development of intramolecular doubly vinylogous Michael
 addition to access 3-aryl substituted 2-alkenyl-benzofurans and -indoles.
;
_journal_issue                   26
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5387
_journal_page_last               5397
_journal_paper_doi               10.1039/d3ob00861d
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C37 H39 N O5 S2'
_chemical_formula_sum            'C37 H39 N O5 S2'
_chemical_formula_weight         641.81
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-30 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.109(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.294(2)
_cell_length_b                   19.579(4)
_cell_length_c                   17.114(3)
_cell_measurement_reflns_used    6766
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.555
_cell_measurement_theta_min      2.257
_cell_volume                     3405.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON III C7 HPAD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.258
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             1360
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile and Hexane (1:1)'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7766
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0523
_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)+(0.0445P)²+1.6167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1392
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             7766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00861d2.cif
_cod_data_source_block           KB789_0m
_cod_original_cell_volume        3405.9(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7159453
_shelx_shelxl_version_number     2018/3
_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   0.950
_shelx_estimated_absorpt_t_max   0.965
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
C1 C 0.4356(9) 0.5732(7) 0.1079(5) 0.071(3) Uani 0.53(2) 1 d G U P A 1
H1 H 0.356028 0.559519 0.122070 0.085 Uiso 0.53(2) 1 calc R U P A 1
C2 C 0.4583(9) 0.6419(6) 0.0946(8) 0.083(4) Uani 0.53(2) 1 d G U P A 1
H2 H 0.393878 0.674166 0.099824 0.100 Uiso 0.53(2) 1 calc R U P A 1
C3 C 0.5772(10) 0.6624(4) 0.0734(10) 0.091(3) Uani 0.53(2) 1 d G U P A 1
H3 H 0.592405 0.708394 0.064505 0.109 Uiso 0.53(2) 1 calc R U P A 1
C4 C 0.6735(8) 0.6143(6) 0.0656(9) 0.081(3) Uani 0.53(2) 1 d G U P A 1
H4 H 0.753083 0.627975 0.051432 0.097 Uiso 0.53(2) 1 calc R U P A 1
C5 C 0.6508(10) 0.5456(5) 0.0789(7) 0.060(3) Uani 0.53(2) 1 d G U P A 1
C6 C 0.5319(12) 0.5251(5) 0.1001(7) 0.063(2) Uani 0.53(2) 1 d G U P A 1
H6 H 0.516709 0.479099 0.108997 0.075 Uiso 0.53(2) 1 calc R U P A 1
C1D C 0.4520(12) 0.6052(9) 0.1083(6) 0.074(4) Uani 0.47(2) 1 d G U P A 2
H1D H 0.376708 0.604958 0.132064 0.089 Uiso 0.47(2) 1 calc R U P A 2
C2D C 0.4878(14) 0.6641(6) 0.0717(7) 0.090(4) Uani 0.47(2) 1 d G U P A 2
H2D H 0.436555 0.703241 0.070900 0.109 Uiso 0.47(2) 1 calc R U P A 2
C3D C 0.6003(12) 0.6644(4) 0.0362(9) 0.090(3) Uani 0.47(2) 1 d G U P A 2
H3D H 0.624335 0.703800 0.011725 0.107 Uiso 0.47(2) 1 calc R U P A 2
C4D C 0.6770(9) 0.6059(6) 0.0374(8) 0.071(3) Uani 0.47(2) 1 d G U P A 2
H4D H 0.752268 0.606077 0.013712 0.085 Uiso 0.47(2) 1 calc R U P A 2
C5D C 0.6411(12) 0.5470(5) 0.0741(8) 0.052(3) Uani 0.47(2) 1 d G U P A 2
C6D C 0.5286(12) 0.5466(7) 0.1095(8) 0.065(3) Uani 0.47(2) 1 d G U P A 2
H6D H 0.504643 0.507233 0.134052 0.078 Uiso 0.47(2) 1 calc R U P A 2
C7 C 0.9374(2) 0.55156(15) 0.17771(15) 0.0550(7) Uani 1 1 d . . . . .
C8 C 1.0269(3) 0.57350(19) 0.12950(18) 0.0735(9) Uani 1 1 d . . . . .
H8 H 1.041024 0.548570 0.085346 0.088 Uiso 1 1 calc R U . . .
C9 C 1.0934(3) 0.6335(2) 0.1500(2) 0.0809(10) Uani 1 1 d . . . . .
H9 H 1.152943 0.649456 0.118708 0.097 Uiso 1 1 calc R U . . .
C10 C 1.0740(3) 0.67039(17) 0.2157(2) 0.0744(9) Uani 1 1 d . . . . .
H10 H 1.120471 0.710790 0.227619 0.089 Uiso 1 1 calc R U . . .
C11 C 0.9874(2) 0.64874(14) 0.26408(17) 0.0601(7) Uani 1 1 d . . . . .
H11 H 0.975379 0.673718 0.308598 0.072 Uiso 1 1 calc R U . . .
C12 C 0.9182(2) 0.58839(13) 0.24453(14) 0.0485(6) Uani 1 1 d . . . . .
C13 C 0.8211(2) 0.55233(12) 0.28105(13) 0.0432(6) Uani 1 1 d . . . . .
C14 C 0.7866(2) 0.49462(13) 0.23785(13) 0.0458(6) Uani 1 1 d . . . . .
C15 C 0.7114(2) 0.44003(13) 0.26509(14) 0.0479(6) Uani 1 1 d . . . . .
H15 H 0.674054 0.451377 0.309421 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6847(2) 0.37694(14) 0.23974(15) 0.0543(7) Uani 1 1 d . . . . .
H16 H 0.716023 0.361250 0.194914 0.065 Uiso 1 1 calc R U . . .
C17 C 0.43340(14) 0.32690(9) 0.23416(10) 0.0517(6) Uani 1 1 d G . . . .
C18 C 0.36460(18) 0.38825(7) 0.22669(12) 0.0706(8) Uani 1 1 d G . . . .
H18 H 0.402378 0.427392 0.251367 0.085 Uiso 1 1 calc R U . . .
C19 C 0.23934(18) 0.39110(8) 0.18234(13) 0.0770(9) Uani 1 1 d G . . . .
H19 H 0.193311 0.432143 0.177341 0.092 Uiso 1 1 calc R U . . .
C20 C 0.18288(14) 0.33259(11) 0.14546(11) 0.0723(8) Uani 1 1 d G . . . .
C21 C 0.25168(18) 0.27124(9) 0.15293(12) 0.0801(9) Uani 1 1 d G . . . .
H21 H 0.213900 0.232101 0.128255 0.096 Uiso 1 1 calc R U . . .
C22 C 0.37694(17) 0.26840(7) 0.19728(12) 0.0674(8) Uani 1 1 d G . . . .
H22 H 0.422967 0.227350 0.202282 0.081 Uiso 1 1 calc R U . . .
C23 C 0.0453(3) 0.3361(2) 0.0977(2) 0.1137(14) Uani 1 1 d . . . . .
H23A H 0.033479 0.379224 0.070842 0.171 Uiso 1 1 calc R U . . .
H23B H -0.018637 0.331482 0.132584 0.171 Uiso 1 1 calc R U . . .
H23C H 0.034095 0.299775 0.059540 0.171 Uiso 1 1 calc R U . . .
C24 C 0.7697(2) 0.57456(11) 0.35247(13) 0.0392(5) Uani 1 1 d . . . . .
C25 C 0.6354(2) 0.58207(11) 0.35103(13) 0.0403(5) Uani 1 1 d . . . . .
H25 H 0.579188 0.572594 0.304203 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5809(2) 0.60317(11) 0.41654(13) 0.0389(5) Uani 1 1 d . . . . .
C27 C 0.6706(2) 0.61648(11) 0.48615(13) 0.0409(5) Uani 1 1 d . . . . .
C28 C 0.8077(2) 0.61122(12) 0.48980(13) 0.0419(6) Uani 1 1 d . . . . .
C29 C 0.8536(2) 0.59027(12) 0.42180(13) 0.0434(6) Uani 1 1 d . . . . .
H29 H 0.943851 0.586608 0.422665 0.052 Uiso 1 1 calc R U . . .
C30 C 0.9046(2) 0.62622(14) 0.56639(15) 0.0572(7) Uani 1 1 d . . . . .
C31 C 1.0481(3) 0.6220(2) 0.55200(18) 0.0879(11) Uani 1 1 d . . . . .
H31A H 1.066021 0.576753 0.534993 0.132 Uiso 1 1 calc R U . . .
H31B H 1.106072 0.632438 0.600180 0.132 Uiso 1 1 calc R U . . .
H31C H 1.061821 0.654283 0.511849 0.132 Uiso 1 1 calc R U . . .
C32 C 0.8834(3) 0.69805(17) 0.5978(2) 0.0918(11) Uani 1 1 d . . . . .
H32A H 0.892583 0.731176 0.557672 0.138 Uiso 1 1 calc R U . . .
H32B H 0.947613 0.706795 0.643812 0.138 Uiso 1 1 calc R U . . .
H32C H 0.796746 0.701141 0.611556 0.138 Uiso 1 1 calc R U . . .
C33 C 0.8890(3) 0.57238(17) 0.62961(16) 0.0778(9) Uani 1 1 d . . . . .
H33A H 0.800625 0.573586 0.640932 0.117 Uiso 1 1 calc R U . . .
H33B H 0.949497 0.582039 0.677003 0.117 Uiso 1 1 calc R U . . .
H33C H 0.907113 0.527882 0.610369 0.117 Uiso 1 1 calc R U . . .
C34 C 0.4308(2) 0.61126(12) 0.41130(13) 0.0436(6) Uani 1 1 d . . . . .
C35 C 0.3942(3) 0.68473(13) 0.43102(17) 0.0631(8) Uani 1 1 d . . . . .
H35A H 0.427933 0.715976 0.395922 0.095 Uiso 1 1 calc R U . . .
H35B H 0.431632 0.695138 0.484693 0.095 Uiso 1 1 calc R U . . .
H35C H 0.300220 0.688942 0.424756 0.095 Uiso 1 1 calc R U . . .
C36 C 0.3752(2) 0.56034(13) 0.46574(16) 0.0555(7) Uani 1 1 d . . . . .
H36A H 0.282414 0.567780 0.462834 0.083 Uiso 1 1 calc R U . . .
H36B H 0.418153 0.566819 0.519237 0.083 Uiso 1 1 calc R U . . .
H36C H 0.390379 0.514571 0.449168 0.083 Uiso 1 1 calc R U . . .
C37 C 0.3589(3) 0.59610(15) 0.32738(15) 0.0625(8) Uani 1 1 d . . . . .
H37A H 0.388614 0.627267 0.290648 0.094 Uiso 1 1 calc R U . . .
H37B H 0.265904 0.601471 0.325955 0.094 Uiso 1 1 calc R U . . .
H37C H 0.377429 0.550106 0.313121 0.094 Uiso 1 1 calc R U . . .
N1 N 0.8550(2) 0.49231(11) 0.17026(11) 0.0534(6) Uani 1 1 d . . . . .
O1 O 0.6972(3) 0.41731(11) 0.08220(11) 0.0889(7) Uani 1 1 d . . . . .
O2 O 0.8437(2) 0.49271(13) 0.02296(11) 0.0942(8) Uani 1 1 d . . . . .
O3 O 0.58641(18) 0.35251(10) 0.36590(10) 0.0669(5) Uani 1 1 d . . . . .
O4 O 0.64094(19) 0.25514(9) 0.28555(12) 0.0702(5) Uani 1 1 d . . . . .
O5 O 0.6306(2) 0.63513(11) 0.55542(10) 0.0606(5) Uani 1 1 d . . . . .
H5O H 0.554(3) 0.6361(14) 0.5532(16) 0.064(10) Uiso 1 1 d . . . . .
S1 S 0.76032(8) 0.48108(4) 0.07997(4) 0.0647(2) Uani 1 1 d . . . . .
S2 S 0.59176(7) 0.32344(3) 0.28970(4) 0.0538(2) 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 0.0033 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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.0 . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 S1 126.5(7) . . ?
C6 C5 S1 113.3(7) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D H1D 120.0 . . ?
C6D C1D H1D 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C5D C4D C3D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D S1 113.5(7) . . ?
C6D C5D S1 126.1(7) . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C12 C7 C8 121.2(3) . . ?
C12 C7 N1 109.5(2) . . ?
C8 C7 N1 129.3(3) . . ?
C9 C8 C7 117.3(3) . . ?
C9 C8 H8 121.3 . . ?
C7 C8 H8 121.3 . . ?
C8 C9 C10 121.7(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.2(3) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C11 120.2(2) . . ?
C7 C12 C13 107.5(2) . . ?
C11 C12 C13 132.3(2) . . ?
C14 C13 C12 108.0(2) . . ?
C14 C13 C24 126.7(2) . . ?
C12 C13 C24 125.4(2) . . ?
C13 C14 C15 123.1(2) . . ?
C13 C14 N1 109.9(2) . . ?
C15 C14 N1 126.2(2) . . ?
C16 C15 C14 132.9(2) . . ?
C16 C15 H15 113.5 . . ?
C14 C15 H15 113.5 . . ?
C15 C16 S2 120.3(2) . . ?
C15 C16 H16 119.9 . . ?
S2 C16 H16 119.9 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 S2 119.98(10) . . ?
C22 C17 S2 120.02(10) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 C23 120.4(2) . . ?
C19 C20 C23 119.6(2) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.4(2) . . ?
C25 C24 C13 120.3(2) . . ?
C29 C24 C13 121.3(2) . . ?
C24 C25 C26 123.0(2) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C27 116.2(2) . . ?
C25 C26 C34 120.75(19) . . ?
C27 C26 C34 123.1(2) . . ?
O5 C27 C28 114.8(2) . . ?
O5 C27 C26 122.4(2) . . ?
C28 C27 C26 122.8(2) . . ?
C29 C28 C27 117.2(2) . . ?
C29 C28 C30 120.6(2) . . ?
C27 C28 C30 122.2(2) . . ?
C28 C29 C24 122.4(2) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
C32 C30 C33 110.2(3) . . ?
C32 C30 C31 107.4(3) . . ?
C33 C30 C31 106.6(2) . . ?
C32 C30 C28 111.3(2) . . ?
C33 C30 C28 110.0(2) . . ?
C31 C30 C28 111.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C37 105.7(2) . . ?
C36 C34 C35 110.3(2) . . ?
C37 C34 C35 106.7(2) . . ?
C36 C34 C26 111.35(19) . . ?
C37 C34 C26 111.4(2) . . ?
C35 C34 C26 111.19(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 N1 C14 105.08(19) . . ?
C7 N1 S1 115.52(16) . . ?
C14 N1 S1 116.57(17) . . ?
C27 O5 H5O 114(2) . . ?
O1 S1 O2 119.53(15) . . ?
O1 S1 C5 110.6(4) . . ?
O2 S1 C5 110.4(4) . . ?
O1 S1 N1 106.81(12) . . ?
O2 S1 N1 106.35(13) . . ?
C5 S1 N1 101.4(4) . . ?
O1 S1 C5D 109.2(4) . . ?
O2 S1 C5D 109.5(4) . . ?
N1 S1 C5D 104.4(4) . . ?
O3 S2 O4 118.69(12) . . ?
O3 S2 C16 108.24(12) . . ?
O4 S2 C16 108.18(12) . . ?
O3 S2 C17 108.17(10) . . ?
O4 S2 C17 108.30(10) . . ?
C16 S2 C17 104.35(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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9300 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 C6 1.3900 . ?
C5 S1 1.691(7) . ?
C6 H6 0.9300 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D H1D 0.9300 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9300 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9300 . ?
C5D C6D 1.3900 . ?
C5D S1 1.772(7) . ?
C6D H6D 0.9300 . ?
C7 C12 1.392(4) . ?
C7 C8 1.399(4) . ?
C7 N1 1.430(3) . ?
C8 C9 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.445(3) . ?
C13 C14 1.366(3) . ?
C13 C24 1.472(3) . ?
C14 C15 1.440(3) . ?
C14 N1 1.447(3) . ?
C15 C16 1.323(3) . ?
C15 H15 0.9300 . ?
C16 S2 1.733(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C17 S2 1.7535(15) . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 C23 1.521(3) . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.386(3) . ?
C24 C29 1.387(3) . ?
C25 C26 1.394(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.411(3) . ?
C26 C34 1.542(3) . ?
C27 O5 1.365(3) . ?
C27 C28 1.407(3) . ?
C28 C29 1.385(3) . ?
C28 C30 1.545(3) . ?
C29 H29 0.9300 . ?
C30 C32 1.533(4) . ?
C30 C33 1.537(4) . ?
C30 C31 1.538(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.536(3) . ?
C34 C37 1.537(3) . ?
C34 C35 1.538(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 S1 1.706(2) . ?
O1 S1 1.411(2) . ?
O2 S1 1.416(2) . ?
O3 S2 1.4317(18) . ?
O4 S2 1.4357(19) . ?
O5 H5O 0.78(3) . ?
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
C6 C1 C2 C3 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 S1 -174.3(9) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
S1 C5 C6 C1 175.0(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C3D C4D C5D S1 -172.9(9) . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
S1 C5D C6D C1D 172.0(10) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C12 C7 C8 C9 -1.1(4) . . . . ?
N1 C7 C8 C9 179.4(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
N1 C7 C12 C11 -179.6(2) . . . . ?
C8 C7 C12 C13 -179.7(2) . . . . ?
N1 C7 C12 C13 -0.2(3) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C7 C12 C13 C14 1.6(3) . . . . ?
C11 C12 C13 C14 -179.0(3) . . . . ?
C7 C12 C13 C24 -178.6(2) . . . . ?
C11 C12 C13 C24 0.8(4) . . . . ?
C12 C13 C14 C15 167.7(2) . . . . ?
C24 C13 C14 C15 -12.1(4) . . . . ?
C12 C13 C14 N1 -2.4(3) . . . . ?
C24 C13 C14 N1 177.8(2) . . . . ?
C13 C14 C15 C16 -168.0(3) . . . . ?
N1 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 S2 178.5(2) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
S2 C17 C18 C19 179.67(14) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C18 C19 C20 C23 179.4(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C23 C20 C21 C22 -179.4(3) . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
S2 C17 C22 C21 -179.67(14) . . . . ?
C14 C13 C24 C25 -55.1(3) . . . . ?
C12 C13 C24 C25 125.1(2) . . . . ?
C14 C13 C24 C29 126.7(3) . . . . ?
C12 C13 C24 C29 -53.1(3) . . . . ?
C29 C24 C25 C26 -1.5(3) . . . . ?
C13 C24 C25 C26 -179.7(2) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C24 C25 C26 C34 179.4(2) . . . . ?
C25 C26 C27 O5 -177.6(2) . . . . ?
C34 C26 C27 O5 2.6(3) . . . . ?
C25 C26 C27 C28 2.0(3) . . . . ?
C34 C26 C27 C28 -177.8(2) . . . . ?
O5 C27 C28 C29 178.0(2) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
O5 C27 C28 C30 -0.6(3) . . . . ?
C26 C27 C28 C30 179.8(2) . . . . ?
C27 C28 C29 C24 -0.3(3) . . . . ?
C30 C28 C29 C24 178.3(2) . . . . ?
C25 C24 C29 C28 1.8(3) . . . . ?
C13 C24 C29 C28 -179.9(2) . . . . ?
C29 C28 C30 C32 125.7(3) . . . . ?
C27 C28 C30 C32 -55.9(3) . . . . ?
C29 C28 C30 C33 -111.9(3) . . . . ?
C27 C28 C30 C33 66.6(3) . . . . ?
C29 C28 C30 C31 6.0(3) . . . . ?
C27 C28 C30 C31 -175.6(2) . . . . ?
C25 C26 C34 C36 115.6(2) . . . . ?
C27 C26 C34 C36 -64.6(3) . . . . ?
C25 C26 C34 C37 -2.2(3) . . . . ?
C27 C26 C34 C37 177.6(2) . . . . ?
C25 C26 C34 C35 -121.0(2) . . . . ?
C27 C26 C34 C35 58.8(3) . . . . ?
C12 C7 N1 C14 -1.2(3) . . . . ?
C8 C7 N1 C14 178.3(2) . . . . ?
C12 C7 N1 S1 128.72(18) . . . . ?
C8 C7 N1 S1 -51.8(3) . . . . ?
C13 C14 N1 C7 2.3(3) . . . . ?
C15 C14 N1 C7 -167.5(2) . . . . ?
C13 C14 N1 S1 -127.08(19) . . . . ?
C15 C14 N1 S1 63.2(3) . . . . ?
C4 C5 S1 O1 -170.2(7) . . . . ?
C6 C5 S1 O1 15.1(6) . . . . ?
C4 C5 S1 O2 -35.7(8) . . . . ?
C6 C5 S1 O2 149.7(5) . . . . ?
C4 C5 S1 N1 76.7(8) . . . . ?
C6 C5 S1 N1 -97.9(5) . . . . ?
C7 N1 S1 O1 174.31(18) . . . . ?
C14 N1 S1 O1 -61.6(2) . . . . ?
C7 N1 S1 O2 45.6(2) . . . . ?
C14 N1 S1 O2 169.75(19) . . . . ?
C7 N1 S1 C5 -69.8(4) . . . . ?
C14 N1 S1 C5 54.3(4) . . . . ?
C7 N1 S1 C5D -70.1(4) . . . . ?
C14 N1 S1 C5D 54.0(4) . . . . ?
C4D C5D S1 O1 -153.0(6) . . . . ?
C6D C5D S1 O1 34.6(9) . . . . ?
C4D C5D S1 O2 -20.4(8) . . . . ?
C6D C5D S1 O2 167.2(7) . . . . ?
C4D C5D S1 N1 93.1(7) . . . . ?
C6D C5D S1 N1 -79.3(8) . . . . ?
C15 C16 S2 O3 -15.2(3) . . . . ?
C15 C16 S2 O4 -145.0(2) . . . . ?
C15 C16 S2 C17 99.9(2) . . . . ?
C18 C17 S2 O3 51.89(15) . . . . ?
C22 C17 S2 O3 -128.44(13) . . . . ?
C18 C17 S2 O4 -178.27(13) . . . . ?
C22 C17 S2 O4 1.40(15) . . . . ?
C18 C17 S2 C16 -63.20(15) . . . . ?
C22 C17 S2 C16 116.47(14) . . . . ?
