# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_YC_JG_52124_p400_0ma
_database_code_depnum_ccdc_archive 'CCDC 2368977'
loop_
_audit_author_name
_audit_author_address
'William H Hersh'
;Queens College, City University of New York
United States of America
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2017.3-0'
_chemical_name_systematic        
"dimethyl (4E,6Z)-3-(4-bromophenyl)thieno[3',2':3,4] cycloocta[1,2-d]isoxazole-4,7-dicarboxylate"
_chemical_name_common            
'4-bromophenyl-thieno-cyclooctatetraene-isoxazole diester'
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H14 Br N O5 S'
_chemical_formula_sum            'C21 H14 Br N O5 S'
_chemical_formula_weight         472.30

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'-x, -y, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'

_cell_length_a                   21.403(4)
_cell_length_b                   24.873(4)
_cell_length_c                   7.4194(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3949.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4487
_cell_measurement_theta_min      2.511
_cell_measurement_theta_max      19.534

_exptl_crystal_description       'triangular fragment'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   0.6169
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.126
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_special_details           
;
 A crystal obtained by vapor phase diffusion of hexane into an ethyl 
 acetate solution at room temperature was cleaved from a cluster of
 rectangular crystals and mounted on a 150 micron MiTeGen MicroMount
 in Paratone-N oil. A total of 1464 frames were collected and the total 
 exposure time was 18.30 hr.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            41279
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.255
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4386
_reflns_number_gt                2388
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'Mercury 2020.1.1 (Build 286131)'
_refine_special_details          
;
 Hydrogen atom positions were calculated and isotropic thermal
 parameters were fixed for all C-H hydrogen atoms. The large K
 value in the Analysis of Variance was only for weak reflections
 with Fc/Fc(max) lower than 0.005.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+4.9685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4386
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1136
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.47183(3) 0.70568(3) 1.21286(9) 0.1086(3) Uani 1 1 d . . . . .
S1 S 0.34640(5) 0.39508(5) 0.02095(14) 0.0559(3) Uani 1 1 d . . . . .
O1 O 0.47779(11) 0.52649(10) 0.2972(4) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.3329(2) 0.32375(13) 0.3180(5) 0.0995(13) Uani 1 1 d . . . . .
O3 O 0.33390(16) 0.34805(11) 0.6035(4) 0.0760(9) Uani 1 1 d . . . . .
O4 O 0.24058(14) 0.61118(12) 0.5388(5) 0.0818(10) Uani 1 1 d . . . . .
O5 O 0.33148(13) 0.64081(10) 0.4299(4) 0.0590(8) Uani 1 1 d . . . . .
N1 N 0.49377(13) 0.56253(12) 0.4345(4) 0.0496(8) Uani 1 1 d . . . . .
C1 C 0.44164(15) 0.57291(14) 0.5227(5) 0.0407(9) Uani 1 1 d . . . . .
C2 C 0.38987(15) 0.54445(13) 0.4439(5) 0.0378(8) Uani 1 1 d . . . . .
C3 C 0.41592(15) 0.51554(14) 0.3090(5) 0.0406(9) Uani 1 1 d . . . . .
C4 C 0.39288(16) 0.47750(14) 0.1753(5) 0.0406(9) Uani 1 1 d . . . . .
C5 C 0.35531(16) 0.43374(15) 0.2134(5) 0.0421(9) Uani 1 1 d . . . . .
C6 C 0.32994(15) 0.41723(14) 0.3885(5) 0.0413(9) Uani 1 1 d . . . . .
C7 C 0.30181(15) 0.44932(15) 0.5090(5) 0.0425(9) Uani 1 1 d . . . . .
H7 H 0.291644 0.432805 0.617617 0.051 Uiso 1 1 calc R U . . .
C8 C 0.28465(17) 0.50579(15) 0.4972(5) 0.0460(9) Uani 1 1 d . . . . .
H8 H 0.242133 0.513259 0.503371 0.055 Uiso 1 1 calc R U . . .
C9 C 0.32222(15) 0.54820(15) 0.4786(5) 0.0402(8) Uani 1 1 d . . . . .
C10 C 0.41401(18) 0.47850(17) -0.0053(5) 0.0516(10) Uani 1 1 d . . . . .
H10 H 0.440195 0.504992 -0.051302 0.062 Uiso 1 1 calc R U . . .
C11 C 0.39217(17) 0.43698(18) -0.1037(5) 0.0579(11) Uani 1 1 d . . . . .
H11 H 0.401046 0.431831 -0.225232 0.069 Uiso 1 1 calc R U . . .
C12 C 0.44539(16) 0.60693(14) 0.6835(5) 0.0416(9) Uani 1 1 d . . . . .
C13 C 0.40020(18) 0.60687(15) 0.8162(5) 0.0509(10) Uani 1 1 d . . . . .
H13 H 0.364187 0.586557 0.799362 0.061 Uiso 1 1 calc R U . . .
C14 C 0.4069(2) 0.63606(16) 0.9733(6) 0.0608(11) Uani 1 1 d . . . . .
H14 H 0.375697 0.635837 1.060546 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4608(2) 0.66558(16) 0.9981(6) 0.0584(11) Uani 1 1 d . . . . .
C16 C 0.50632(19) 0.66686(16) 0.8689(7) 0.0598(12) Uani 1 1 d . . . . .
H16 H 0.542319 0.687091 0.886996 0.072 Uiso 1 1 calc R U . . .
C17 C 0.49869(18) 0.63817(15) 0.7123(6) 0.0531(10) Uani 1 1 d . . . . .
H17 H 0.529496 0.639565 0.624002 0.064 Uiso 1 1 calc R U . . .
C18 C 0.33255(18) 0.35840(17) 0.4296(6) 0.0530(10) Uani 1 1 d . . . . .
C19 C 0.3338(3) 0.29191(17) 0.6583(8) 0.101(2) Uani 1 1 d . . . . .
H19A H 0.299266 0.273726 0.602507 0.151 Uiso 1 1 calc R U . . .
H19B H 0.329813 0.289695 0.786936 0.151 Uiso 1 1 calc R U . . .
H19C H 0.372192 0.275265 0.621531 0.151 Uiso 1 1 calc R U . . .
C20 C 0.29259(19) 0.60267(16) 0.4862(6) 0.0521(10) Uani 1 1 d . . . . .
C21 C 0.3084(3) 0.69534(17) 0.4370(9) 0.102(2) Uani 1 1 d . . . . .
H21A H 0.303731 0.706134 0.560534 0.153 Uiso 1 1 calc R U . . .
H21B H 0.268710 0.697305 0.377333 0.153 Uiso 1 1 calc R U . . .
H21C H 0.337547 0.718838 0.378010 0.153 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 C15 1.895(4) . ?
S1 C11 1.703(4) . ?
S1 C5 1.732(4) . ?
O1 C3 1.355(4) . ?
O1 N1 1.399(4) . ?
O2 C18 1.195(5) . ?
O3 C18 1.316(5) . ?
O3 C19 1.454(5) . ?
O4 C20 1.199(5) . ?
O5 C20 1.329(5) . ?
O5 C21 1.444(5) . ?
N1 C1 1.319(4) . ?
C1 C2 1.439(5) . ?
C1 C12 1.465(5) . ?
C2 C3 1.353(5) . ?
C2 C9 1.474(5) . ?
C3 C4 1.457(5) . ?
C4 C5 1.383(5) . ?
C4 C10 1.414(5) . ?
C5 C6 1.467(5) . ?
C6 C7 1.341(5) . ?
C6 C18 1.496(6) . ?
C7 C8 1.454(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.334(5) . ?
C8 H8 0.9300 . ?
C9 C20 1.497(5) . ?
C10 C11 1.348(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 C17 1.397(5) . ?
C13 C14 1.380(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(6) . ?
C16 C17 1.373(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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
C11 S1 C5 92.6(2) . . ?
C3 O1 N1 108.7(3) . . ?
C18 O3 C19 117.5(4) . . ?
C20 O5 C21 116.4(3) . . ?
C1 N1 O1 106.3(3) . . ?
N1 C1 C2 110.7(3) . . ?
N1 C1 C12 118.1(3) . . ?
C2 C1 C12 131.1(3) . . ?
C3 C2 C1 104.2(3) . . ?
C3 C2 C9 124.6(3) . . ?
C1 C2 C9 130.9(3) . . ?
C2 C3 O1 110.1(3) . . ?
C2 C3 C4 135.2(3) . . ?
O1 C3 C4 114.7(3) . . ?
C5 C4 C10 113.2(3) . . ?
C5 C4 C3 124.7(3) . . ?
C10 C4 C3 121.7(3) . . ?
C4 C5 C6 128.1(3) . . ?
C4 C5 S1 109.4(3) . . ?
C6 C5 S1 122.3(3) . . ?
C7 C6 C5 126.2(3) . . ?
C7 C6 C18 117.6(3) . . ?
C5 C6 C18 116.1(3) . . ?
C6 C7 C8 130.4(4) . . ?
C6 C7 H7 114.8 . . ?
C8 C7 H7 114.8 . . ?
C9 C8 C7 128.2(3) . . ?
C9 C8 H8 115.9 . . ?
C7 C8 H8 115.9 . . ?
C8 C9 C2 124.1(3) . . ?
C8 C9 C20 117.2(3) . . ?
C2 C9 C20 118.7(3) . . ?
C11 C10 C4 112.9(4) . . ?
C11 C10 H10 123.6 . . ?
C4 C10 H10 123.6 . . ?
C10 C11 S1 111.9(3) . . ?
C10 C11 H11 124.0 . . ?
S1 C11 H11 124.0 . . ?
C13 C12 C17 117.7(4) . . ?
C13 C12 C1 122.8(3) . . ?
C17 C12 C1 119.4(3) . . ?
C12 C13 C14 121.9(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 Br1 119.2(3) . . ?
C14 C15 Br1 119.8(4) . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
O2 C18 O3 122.5(4) . . ?
O2 C18 C6 124.4(4) . . ?
O3 C18 C6 113.1(4) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 O5 123.9(4) . . ?
O4 C20 C9 124.4(4) . . ?
O5 C20 C9 111.6(3) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C3 O1 N1 C1 -0.9(4) . . . . ?
O1 N1 C1 C2 -0.8(4) . . . . ?
O1 N1 C1 C12 175.7(3) . . . . ?
N1 C1 C2 C3 2.1(4) . . . . ?
C12 C1 C2 C3 -173.7(3) . . . . ?
N1 C1 C2 C9 -171.2(3) . . . . ?
C12 C1 C2 C9 13.0(6) . . . . ?
C1 C2 C3 O1 -2.7(4) . . . . ?
C9 C2 C3 O1 171.2(3) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C9 C2 C3 C4 -7.1(6) . . . . ?
N1 O1 C3 C2 2.4(4) . . . . ?
N1 O1 C3 C4 -178.9(3) . . . . ?
C2 C3 C4 C5 -49.5(6) . . . . ?
O1 C3 C4 C5 132.3(3) . . . . ?
C2 C3 C4 C10 138.7(4) . . . . ?
O1 C3 C4 C10 -39.5(5) . . . . ?
C10 C4 C5 C6 174.0(3) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C10 C4 C5 S1 -0.7(4) . . . . ?
C3 C4 C5 S1 -173.1(3) . . . . ?
C11 S1 C5 C4 0.2(3) . . . . ?
C11 S1 C5 C6 -175.0(3) . . . . ?
C4 C5 C6 C7 46.8(6) . . . . ?
S1 C5 C6 C7 -139.0(3) . . . . ?
C4 C5 C6 C18 -137.2(4) . . . . ?
S1 C5 C6 C18 37.0(4) . . . . ?
C5 C6 C7 C8 5.2(6) . . . . ?
C18 C6 C7 C8 -170.8(3) . . . . ?
C6 C7 C8 C9 -63.3(6) . . . . ?
C7 C8 C9 C2 7.9(6) . . . . ?
C7 C8 C9 C20 -174.8(4) . . . . ?
C3 C2 C9 C8 52.6(5) . . . . ?
C1 C2 C9 C8 -135.3(4) . . . . ?
C3 C2 C9 C20 -124.7(4) . . . . ?
C1 C2 C9 C20 47.4(5) . . . . ?
C5 C4 C10 C11 1.1(5) . . . . ?
C3 C4 C10 C11 173.7(3) . . . . ?
C4 C10 C11 S1 -0.9(4) . . . . ?
C5 S1 C11 C10 0.4(3) . . . . ?
N1 C1 C12 C13 -158.8(4) . . . . ?
C2 C1 C12 C13 16.7(6) . . . . ?
N1 C1 C12 C17 16.5(5) . . . . ?
C2 C1 C12 C17 -168.0(4) . . . . ?
C17 C12 C13 C14 -0.5(6) . . . . ?
C1 C12 C13 C14 174.9(4) . . . . ?
C12 C13 C14 C15 -0.7(6) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C13 C14 C15 Br1 -179.5(3) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
Br1 C15 C16 C17 -179.7(3) . . . . ?
C15 C16 C17 C12 -0.9(6) . . . . ?
C13 C12 C17 C16 1.3(6) . . . . ?
C1 C12 C17 C16 -174.2(3) . . . . ?
C19 O3 C18 O2 -2.0(7) . . . . ?
C19 O3 C18 C6 177.4(4) . . . . ?
C7 C6 C18 O2 149.8(4) . . . . ?
C5 C6 C18 O2 -26.6(6) . . . . ?
C7 C6 C18 O3 -29.6(5) . . . . ?
C5 C6 C18 O3 154.0(3) . . . . ?
C21 O5 C20 O4 1.0(6) . . . . ?
C21 O5 C20 C9 -178.0(4) . . . . ?
C8 C9 C20 O4 13.9(6) . . . . ?
C2 C9 C20 O4 -168.6(4) . . . . ?
C8 C9 C20 O5 -167.1(3) . . . . ?
C2 C9 C20 O5 10.4(5) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.057






_exptl_crystal_recrystallization_method 
'vapor phase diffusion of hexane into an ethyl acetate solution of the compound'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_test5_15_24_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2368976'
loop_
_audit_author_name
_audit_author_address
'William H Hersh'
;Queens College, City University of New York
United States of America
;
_audit_update_record             
;
2024-07-08 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2017.3-0'
_chemical_name_systematic        
"tetramethyl (4Z,6E)-3-(3-methoxyphenyl)thieno[3',2':3,4] cycloocta[1,2-d]isoxazole-4,5,6,7-tetracarboxylate"
_chemical_name_common            
'3-methoxyphenyl-thieno-cyclooctatetraene-isoxazole tetraester'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 N O10 S'
_chemical_formula_sum            'C26 H21 N O10 S'
_chemical_formula_weight         539.50

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   10.0164(5)
_cell_length_b                   17.2155(9)
_cell_length_c                   15.3417(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.0550(10)
_cell_angle_gamma                90
_cell_volume                     2587.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7734
_cell_measurement_theta_min      2.366
_cell_measurement_theta_max      25.951

_exptl_crystal_description       fragment
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   0.6925
_exptl_transmission_factor_max   0.7455
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.403
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_special_details           
;
 A crystal obtained by vapor phase diffusion of hexane into an ethyl 
 acetate solution at room temperature was cleaved from a cluster of
 rectangular crystals and mounted on a 150 micron MiTeGen MicroMount
 in Paratone-N oil. A total of 1464 frames were collected and the total 
 exposure time was 6.10 hr.
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            30034
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.800
_diffrn_reflns_theta_max         27.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5779
_reflns_number_gt                4046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker Instrument Service v2018.1.0.3'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'Mercury 2020.1.1 (Build 286131)'
_refine_special_details          
;
 Hydrogen atom positions were calculated and isotropic thermal
 parameters were fixed for all C-H hydrogen atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.6680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5779
_refine_ls_number_parameters     348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1249
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.59771(7) 0.35126(4) 0.98911(4) 0.0724(2) Uani 1 1 d . . . . .
O1 O 0.33594(12) 0.44892(7) 0.70882(8) 0.0439(3) Uani 1 1 d . . . . .
O2 O 0.74980(18) 0.67122(9) 0.48348(11) 0.0688(4) Uani 1 1 d . . . . .
O3 O 0.81357(16) 0.25549(8) 0.91206(10) 0.0635(4) Uani 1 1 d . . . . .
O4 O 0.73102(15) 0.25609(8) 0.76456(9) 0.0555(4) Uani 1 1 d . . . . .
O5 O 0.96997(16) 0.34977(9) 0.77950(13) 0.0753(5) Uani 1 1 d . . . . .
O6 O 0.89959(13) 0.45154(9) 0.69155(10) 0.0565(4) Uani 1 1 d . . . . .
O7 O 1.00038(16) 0.53057(11) 0.87606(14) 0.0885(6) Uani 1 1 d . . . . .
O8 O 0.84709(15) 0.60636(8) 0.92067(9) 0.0604(4) Uani 1 1 d . . . . .
O9 O 0.55213(14) 0.67157(8) 0.79122(11) 0.0607(4) Uani 1 1 d . . . . .
O10 O 0.75269(13) 0.67350(7) 0.74948(9) 0.0476(3) Uani 1 1 d . . . . .
N1 N 0.32738(15) 0.49201(9) 0.62944(10) 0.0441(4) Uani 1 1 d . . . . .
C1 C 0.44298(16) 0.52962(9) 0.63886(11) 0.0341(4) Uani 1 1 d . . . . .
C2 C 0.53100(16) 0.51318(9) 0.72272(10) 0.0309(3) Uani 1 1 d . . . . .
C3 C 0.45828(17) 0.46303(10) 0.76260(11) 0.0354(4) Uani 1 1 d . . . . .
C4 C 0.48514(18) 0.42714(10) 0.85057(12) 0.0402(4) Uani 1 1 d . . . . .
C5 C 0.60451(19) 0.38957(10) 0.88648(12) 0.0431(4) Uani 1 1 d . . . . .
C6 C 0.71913(17) 0.37252(10) 0.84268(11) 0.0389(4) Uani 1 1 d . . . . .
C7 C 0.78460(17) 0.42672(10) 0.80539(11) 0.0367(4) Uani 1 1 d . . . . .
C8 C 0.76493(16) 0.51222(10) 0.81337(11) 0.0345(4) Uani 1 1 d . . . . .
C9 C 0.65682(16) 0.55162(9) 0.76925(10) 0.0307(3) Uani 1 1 d . . . . .
C10 C 0.3892(2) 0.42520(13) 0.90686(14) 0.0560(5) Uani 1 1 d . . . . .
H10 H 0.302926 0.447645 0.892631 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4387(3) 0.38666(15) 0.98383(16) 0.0739(7) Uani 1 1 d . . . . .
H11 H 0.390446 0.380345 1.028953 0.089 Uiso 1 1 calc R U . . .
C12 C 0.46743(18) 0.58094(10) 0.56638(11) 0.0377(4) Uani 1 1 d . . . . .
C13 C 0.6004(2) 0.59892(10) 0.56040(11) 0.0412(4) Uani 1 1 d . . . . .
H13 H 0.673756 0.578362 0.601217 0.049 Uiso 1 1 calc R U . . .
C14 C 0.6229(2) 0.64779(11) 0.49304(13) 0.0509(5) Uani 1 1 d . . . . .
C15 C 0.5134(3) 0.67574(12) 0.43028(13) 0.0602(6) Uani 1 1 d . . . . .
H15 H 0.528508 0.707626 0.384375 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3826(3) 0.65636(12) 0.43591(14) 0.0611(6) Uani 1 1 d . . . . .
H16 H 0.309584 0.674881 0.393268 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3581(2) 0.60979(11) 0.50394(13) 0.0504(5) Uani 1 1 d . . . . .
H17 H 0.269032 0.597813 0.507963 0.060 Uiso 1 1 calc R U . . .
C18 C 0.8626(3) 0.64037(17) 0.54281(19) 0.0801(8) Uani 1 1 d . . . . .
H18A H 0.856107 0.652629 0.602832 0.120 Uiso 1 1 calc R U . . .
H18B H 0.944889 0.662322 0.530618 0.120 Uiso 1 1 calc R U . . .
H18C H 0.864192 0.585001 0.535701 0.120 Uiso 1 1 calc R U . . .
C19 C 0.76191(18) 0.28829(11) 0.84443(13) 0.0442(4) Uani 1 1 d . . . . .
C20 C 0.7775(3) 0.17719(13) 0.75797(17) 0.0721(7) Uani 1 1 d . . . . .
H20A H 0.874551 0.177007 0.762680 0.108 Uiso 1 1 calc R U . . .
H20B H 0.733507 0.155581 0.701571 0.108 Uiso 1 1 calc R U . . .
H20C H 0.755152 0.146593 0.805264 0.108 Uiso 1 1 calc R U . . .
C21 C 0.89546(18) 0.40390(11) 0.75885(13) 0.0443(4) Uani 1 1 d . . . . .
C22 C 1.0055(3) 0.4365(2) 0.6429(2) 0.1060(11) Uani 1 1 d . . . . .
H22A H 1.092995 0.447257 0.680319 0.159 Uiso 1 1 calc R U . . .
H22B H 0.992274 0.469170 0.591079 0.159 Uiso 1 1 calc R U . . .
H22C H 1.001847 0.382992 0.624829 0.159 Uiso 1 1 calc R U . . .
C23 C 0.8855(2) 0.55074(11) 0.87158(13) 0.0464(4) Uani 1 1 d . . . . .
C24 C 0.9567(3) 0.64941(16) 0.97797(19) 0.0904(9) Uani 1 1 d . . . . .
H24A H 1.014725 0.613949 1.016849 0.136 Uiso 1 1 calc R U . . .
H24B H 0.918358 0.686188 1.012905 0.136 Uiso 1 1 calc R U . . .
H24C H 1.009209 0.676464 0.941881 0.136 Uiso 1 1 calc R U . . .
C25 C 0.64732(17) 0.63896(10) 0.77237(11) 0.0350(4) Uani 1 1 d . . . . .
C26 C 0.7472(3) 0.75792(12) 0.7489(2) 0.0821(8) Uani 1 1 d . . . . .
H26A H 0.664279 0.774817 0.710140 0.123 Uiso 1 1 calc R U . . .
H26B H 0.824090 0.778202 0.728008 0.123 Uiso 1 1 calc R U . . .
H26C H 0.749512 0.776466 0.808229 0.123 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C11 1.691(3) . ?
S1 C5 1.7216(18) . ?
O1 C3 1.349(2) . ?
O1 N1 1.4131(19) . ?
O2 C14 1.370(3) . ?
O2 C18 1.399(3) . ?
O3 C19 1.200(2) . ?
O4 C19 1.321(2) . ?
O4 C20 1.446(2) . ?
O5 C21 1.195(2) . ?
O6 C21 1.326(2) . ?
O6 C22 1.443(3) . ?
O7 C23 1.190(2) . ?
O8 C23 1.324(2) . ?
O8 C24 1.457(3) . ?
O9 C25 1.193(2) . ?
O10 C25 1.321(2) . ?
O10 C26 1.454(2) . ?
N1 C1 1.308(2) . ?
C1 C2 1.428(2) . ?
C1 C12 1.480(2) . ?
C2 C3 1.355(2) . ?
C2 C9 1.470(2) . ?
C3 C4 1.457(2) . ?
C4 C5 1.370(3) . ?
C4 C10 1.420(3) . ?
C5 C6 1.476(3) . ?
C6 C7 1.336(2) . ?
C6 C19 1.511(3) . ?
C7 C21 1.493(3) . ?
C7 C8 1.493(2) . ?
C8 C9 1.336(2) . ?
C8 C23 1.499(2) . ?
C9 C25 1.508(2) . ?
C10 C11 1.355(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C17 1.388(3) . ?
C12 C13 1.389(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C11 S1 C5 92.00(10) . . ?
C3 O1 N1 108.45(12) . . ?
C14 O2 C18 117.36(17) . . ?
C19 O4 C20 116.27(16) . . ?
C21 O6 C22 115.96(18) . . ?
C23 O8 C24 116.03(19) . . ?
C25 O10 C26 114.83(16) . . ?
C1 N1 O1 105.77(13) . . ?
N1 C1 C2 111.53(15) . . ?
N1 C1 C12 119.61(15) . . ?
C2 C1 C12 128.86(15) . . ?
C3 C2 C1 104.13(14) . . ?
C3 C2 C9 123.70(15) . . ?
C1 C2 C9 130.82(14) . . ?
O1 C3 C2 110.12(15) . . ?
O1 C3 C4 117.29(14) . . ?
C2 C3 C4 132.49(16) . . ?
C5 C4 C10 112.89(17) . . ?
C5 C4 C3 123.33(15) . . ?
C10 C4 C3 123.75(17) . . ?
C4 C5 C6 127.41(16) . . ?
C4 C5 S1 110.53(13) . . ?
C6 C5 S1 121.55(14) . . ?
C7 C6 C5 123.65(16) . . ?
C7 C6 C19 121.01(16) . . ?
C5 C6 C19 115.32(15) . . ?
C6 C7 C21 120.11(16) . . ?
C6 C7 C8 124.64(16) . . ?
C21 C7 C8 115.00(15) . . ?
C9 C8 C7 124.46(15) . . ?
C9 C8 C23 122.98(16) . . ?
C7 C8 C23 112.42(14) . . ?
C8 C9 C2 122.65(15) . . ?
C8 C9 C25 122.69(14) . . ?
C2 C9 C25 114.27(14) . . ?
C11 C10 C4 111.7(2) . . ?
C11 C10 H10 124.1 . . ?
C4 C10 H10 124.1 . . ?
C10 C11 S1 112.83(17) . . ?
C10 C11 H11 123.6 . . ?
S1 C11 H11 123.6 . . ?
C17 C12 C13 120.27(17) . . ?
C17 C12 C1 120.11(17) . . ?
C13 C12 C1 119.61(16) . . ?
C14 C13 C12 119.45(18) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
O2 C14 C15 116.16(18) . . ?
O2 C14 C13 123.9(2) . . ?
C15 C14 C13 120.0(2) . . ?
C16 C15 C14 119.98(19) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.9(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C12 119.4(2) . . ?
C16 C17 H17 120.3 . . ?
C12 C17 H17 120.3 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 O4 125.43(18) . . ?
O3 C19 C6 122.46(18) . . ?
O4 C19 C6 112.07(15) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C21 O6 124.73(18) . . ?
O5 C21 C7 124.36(19) . . ?
O6 C21 C7 110.91(15) . . ?
O6 C22 H22A 109.5 . . ?
O6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O7 C23 O8 124.80(18) . . ?
O7 C23 C8 123.67(19) . . ?
O8 C23 C8 111.41(16) . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O9 C25 O10 125.17(16) . . ?
O9 C25 C9 122.40(15) . . ?
O10 C25 C9 112.40(14) . . ?
O10 C26 H26A 109.5 . . ?
O10 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O10 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C3 O1 N1 C1 -0.09(18) . . . . ?
O1 N1 C1 C2 0.20(18) . . . . ?
O1 N1 C1 C12 179.96(14) . . . . ?
N1 C1 C2 C3 -0.24(19) . . . . ?
C12 C1 C2 C3 -179.98(16) . . . . ?
N1 C1 C2 C9 -167.08(16) . . . . ?
C12 C1 C2 C9 13.2(3) . . . . ?
N1 O1 C3 C2 -0.07(18) . . . . ?
N1 O1 C3 C4 176.83(14) . . . . ?
C1 C2 C3 O1 0.18(18) . . . . ?
C9 C2 C3 O1 168.22(14) . . . . ?
C1 C2 C3 C4 -176.08(18) . . . . ?
C9 C2 C3 C4 -8.0(3) . . . . ?
O1 C3 C4 C5 133.84(18) . . . . ?
C2 C3 C4 C5 -50.1(3) . . . . ?
O1 C3 C4 C10 -44.1(2) . . . . ?
C2 C3 C4 C10 132.0(2) . . . . ?
C10 C4 C5 C6 172.43(18) . . . . ?
C3 C4 C5 C6 -5.7(3) . . . . ?
C10 C4 C5 S1 0.5(2) . . . . ?
C3 C4 C5 S1 -177.63(14) . . . . ?
C11 S1 C5 C4 -0.90(17) . . . . ?
C11 S1 C5 C6 -173.39(17) . . . . ?
C4 C5 C6 C7 55.6(3) . . . . ?
S1 C5 C6 C7 -133.25(17) . . . . ?
C4 C5 C6 C19 -125.9(2) . . . . ?
S1 C5 C6 C19 45.2(2) . . . . ?
C5 C6 C7 C21 -177.23(16) . . . . ?
C19 C6 C7 C21 4.4(3) . . . . ?
C5 C6 C7 C8 8.8(3) . . . . ?
C19 C6 C7 C8 -169.57(15) . . . . ?
C6 C7 C8 C9 -75.6(2) . . . . ?
C21 C7 C8 C9 110.15(19) . . . . ?
C6 C7 C8 C23 108.70(19) . . . . ?
C21 C7 C8 C23 -65.52(19) . . . . ?
C7 C8 C9 C2 13.7(2) . . . . ?
C23 C8 C9 C2 -171.05(16) . . . . ?
C7 C8 C9 C25 -173.89(15) . . . . ?
C23 C8 C9 C25 1.3(2) . . . . ?
C3 C2 C9 C8 55.5(2) . . . . ?
C1 C2 C9 C8 -139.86(18) . . . . ?
C3 C2 C9 C25 -117.43(17) . . . . ?
C1 C2 C9 C25 47.2(2) . . . . ?
C5 C4 C10 C11 0.3(3) . . . . ?
C3 C4 C10 C11 178.43(19) . . . . ?
C4 C10 C11 S1 -1.0(3) . . . . ?
C5 S1 C11 C10 1.1(2) . . . . ?
N1 C1 C12 C17 21.5(2) . . . . ?
C2 C1 C12 C17 -158.78(17) . . . . ?
N1 C1 C12 C13 -157.40(16) . . . . ?
C2 C1 C12 C13 22.3(3) . . . . ?
C17 C12 C13 C14 1.9(3) . . . . ?
C1 C12 C13 C14 -179.21(15) . . . . ?
C18 O2 C14 C15 -176.4(2) . . . . ?
C18 O2 C14 C13 3.5(3) . . . . ?
C12 C13 C14 O2 177.52(17) . . . . ?
C12 C13 C14 C15 -2.6(3) . . . . ?
O2 C14 C15 C16 -178.74(19) . . . . ?
C13 C14 C15 C16 1.4(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C12 -1.3(3) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C1 C12 C17 C16 -178.83(17) . . . . ?
C20 O4 C19 O3 -7.1(3) . . . . ?
C20 O4 C19 C6 175.30(18) . . . . ?
C7 C6 C19 O3 111.2(2) . . . . ?
C5 C6 C19 O3 -67.4(2) . . . . ?
C7 C6 C19 O4 -71.1(2) . . . . ?
C5 C6 C19 O4 110.34(18) . . . . ?
C22 O6 C21 O5 -1.9(3) . . . . ?
C22 O6 C21 C7 178.4(2) . . . . ?
C6 C7 C21 O5 -31.9(3) . . . . ?
C8 C7 C21 O5 142.6(2) . . . . ?
C6 C7 C21 O6 147.88(17) . . . . ?
C8 C7 C21 O6 -37.6(2) . . . . ?
C24 O8 C23 O7 5.7(3) . . . . ?
C24 O8 C23 C8 -178.18(19) . . . . ?
C9 C8 C23 O7 -141.6(2) . . . . ?
C7 C8 C23 O7 34.1(3) . . . . ?
C9 C8 C23 O8 42.2(2) . . . . ?
C7 C8 C23 O8 -142.09(16) . . . . ?
C26 O10 C25 O9 0.4(3) . . . . ?
C26 O10 C25 C9 178.39(17) . . . . ?
C8 C9 C25 O9 -127.35(19) . . . . ?
C2 C9 C25 O9 45.6(2) . . . . ?
C8 C9 C25 O10 54.6(2) . . . . ?
C2 C9 C25 O10 -132.41(15) . . . . ?

_refine_diff_density_max         0.188
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.049





_exptl_crystal_recrystallization_method 
'vapor phase diffusion of hexane into an ethyl acetate solution of the compound'
