# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_202105133
_database_code_depnum_ccdc_archive 'CCDC 2115010'
loop_
_audit_author_name
_audit_author_address
'Xiuling Cui'
;Huaqiao University
China
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H23 N O5 S'
_chemical_formula_weight         449.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0180 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   7.1287(4)
_cell_length_b                   10.7387(8)
_cell_length_c                   15.6342(11)
_cell_angle_alpha                108.336(7)
_cell_angle_beta                 96.248(5)
_cell_angle_gamma                101.211(6)
_cell_volume                     1095.67(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   0.769
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7743
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.454
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_full        67.064
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3917
_reflns_number_gt                2972
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0778P)²+0.0409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0484
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1268
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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 0.75380(8) 1.01103(6) 0.40752(4) 0.04077(19) Uani 1 1 d . . . . .
O1 O 0.9468(2) 1.04049(18) 0.38793(12) 0.0525(5) Uani 1 1 d . . . . .
O2 O 0.7151(3) 1.10043(17) 0.49024(11) 0.0521(5) Uani 1 1 d . . . . .
O3 O 0.5512(2) 0.70144(16) 0.26641(10) 0.0404(4) Uani 1 1 d . . . . .
O4 O -0.0921(3) 0.6501(3) -0.11466(13) 0.0754(7) Uani 1 1 d . . . . .
O5 O 0.1510(3) 0.6529(2) -0.19192(12) 0.0695(6) Uani 1 1 d . . . . .
N1 N 0.8148(3) 0.7156(2) 0.19862(13) 0.0491(5) Uani 1 1 d . . . . .
C1 C 0.5877(3) 1.0078(2) 0.31377(15) 0.0397(5) Uani 1 1 d . . . . .
C2 C 0.3926(3) 0.9933(3) 0.31855(17) 0.0447(6) Uani 1 1 d . . . . .
H2 H 0.3471 0.9820 0.3698 0.054 Uiso 1 1 calc R U . . .
C3 C 0.2661(4) 0.9958(3) 0.24597(18) 0.0508(6) Uani 1 1 d . . . . .
H3 H 0.1343 0.9843 0.2483 0.061 Uiso 1 1 calc R U . . .
C4 C 0.3315(4) 1.0151(3) 0.16994(17) 0.0512(6) Uani 1 1 d . . . . .
C5 C 0.5268(4) 1.0302(3) 0.16680(18) 0.0574(7) Uani 1 1 d . . . . .
H5 H 0.5725 1.0437 0.1161 0.069 Uiso 1 1 calc R U . . .
C6 C 0.6563(4) 1.0258(3) 0.23838(17) 0.0487(6) Uani 1 1 d . . . . .
H6 H 0.7876 1.0349 0.2354 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1920(5) 1.0197(3) 0.0917(2) 0.0753(10) Uani 1 1 d . . . . .
H7A H 0.1778 1.1105 0.1040 0.113 Uiso 1 1 calc R U . . .
H7B H 0.0677 0.9606 0.0855 0.113 Uiso 1 1 calc R U . . .
H7C H 0.2418 0.9911 0.0360 0.113 Uiso 1 1 calc R U . . .
C8 C 0.7019(3) 0.8486(2) 0.41941(15) 0.0399(5) Uani 1 1 d . . . . .
H8A H 0.7919 0.8539 0.4724 0.048 Uiso 1 1 calc R U . . .
H8B H 0.5727 0.8333 0.4343 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6711(3) 0.5998(2) 0.37206(15) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.5315(4) 0.4829(3) 0.32108(17) 0.0482(6) Uani 1 1 d . . . . .
H10 H 0.4554 0.4792 0.2677 0.058 Uiso 1 1 calc R U . . .
C11 C 0.5042(4) 0.3717(3) 0.3488(2) 0.0587(7) Uani 1 1 d . . . . .
H11 H 0.4103 0.2935 0.3137 0.070 Uiso 1 1 calc R U . . .
C12 C 0.6143(4) 0.3753(3) 0.4277(2) 0.0584(7) Uani 1 1 d . . . . .
H12 H 0.5947 0.3003 0.4463 0.070 Uiso 1 1 calc R U . . .
C13 C 0.7529(4) 0.4901(3) 0.47850(18) 0.0555(7) Uani 1 1 d . . . . .
H13 H 0.8279 0.4929 0.5319 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7831(4) 0.6024(3) 0.45149(16) 0.0488(6) Uani 1 1 d . . . . .
H14 H 0.8785 0.6797 0.4865 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7087(3) 0.7215(2) 0.34036(15) 0.0373(5) Uani 1 1 d . . . . .
C16 C 0.8893(3) 0.7287(3) 0.29323(15) 0.0427(6) Uani 1 1 d . . . . .
H16A H 0.9840 0.8142 0.3241 0.051 Uiso 1 1 calc R U . . .
H16B H 0.9504 0.6557 0.2941 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6330(3) 0.7000(2) 0.19127(15) 0.0407(5) Uani 1 1 d . . . . .
C18 C 0.4908(4) 0.6825(2) 0.10991(15) 0.0415(5) Uani 1 1 d . . . . .
C19 C 0.2952(4) 0.6686(3) 0.11485(16) 0.0455(6) Uani 1 1 d . . . . .
H19 H 0.2531 0.6659 0.1686 0.055 Uiso 1 1 calc R U . . .
C20 C 0.1627(4) 0.6589(3) 0.04038(16) 0.0471(6) Uani 1 1 d . . . . .
H20 H 0.0320 0.6509 0.0444 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2241(4) 0.6609(3) -0.04044(16) 0.0442(6) Uani 1 1 d . . . . .
C22 C 0.4195(4) 0.6721(3) -0.04620(16) 0.0528(7) Uani 1 1 d . . . . .
H22 H 0.4609 0.6721 -0.1006 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5522(4) 0.6831(3) 0.02866(16) 0.0520(7) Uani 1 1 d . . . . .
H23 H 0.6829 0.6909 0.0247 0.062 Uiso 1 1 calc R U . . .
C24 C 0.0749(4) 0.6537(3) -0.11791(17) 0.0499(6) Uani 1 1 d . . . . .
C25 C 0.0176(4) 0.6463(4) -0.27055(18) 0.0740(10) Uani 1 1 d . . . . .
H25A H 0.0876 0.6514 -0.3189 0.111 Uiso 1 1 calc R U . . .
H25B H -0.0436 0.7204 -0.2540 0.111 Uiso 1 1 calc R U . . .
H25C H -0.0798 0.5625 -0.2911 0.111 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 O2 1.4387(18) . ?
S1 O1 1.4391(18) . ?
S1 C1 1.768(2) . ?
S1 C8 1.784(2) . ?
O3 C17 1.364(3) . ?
O3 C15 1.453(2) . ?
O4 C24 1.191(3) . ?
O5 C24 1.329(3) . ?
O5 C25 1.443(3) . ?
N1 C17 1.262(3) . ?
N1 C16 1.470(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.382(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(4) . ?
C4 C7 1.510(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C15 1.540(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.383(3) . ?
C9 C14 1.391(3) . ?
C9 C15 1.525(3) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.552(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.476(3) . ?
C18 C19 1.386(3) . ?
C18 C23 1.389(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 C24 1.495(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O2 S1 O1 117.34(11) . . ?
O2 S1 C1 108.42(11) . . ?
O1 S1 C1 108.02(11) . . ?
O2 S1 C8 104.57(11) . . ?
O1 S1 C8 109.46(11) . . ?
C1 S1 C8 108.78(11) . . ?
C17 O3 C15 106.79(17) . . ?
C24 O5 C25 115.9(2) . . ?
C17 N1 C16 106.6(2) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 S1 119.29(19) . . ?
C2 C1 S1 119.80(18) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C7 120.5(3) . . ?
C3 C4 C7 120.8(3) . . ?
C4 C5 C6 120.9(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C8 S1 120.71(16) . . ?
C15 C8 H8A 107.1 . . ?
S1 C8 H8A 107.1 . . ?
C15 C8 H8B 107.1 . . ?
S1 C8 H8B 107.1 . . ?
H8A C8 H8B 106.8 . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C15 121.2(2) . . ?
C14 C9 C15 120.3(2) . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.8(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O3 C15 C9 108.48(17) . . ?
O3 C15 C8 106.82(17) . . ?
C9 C15 C8 109.03(18) . . ?
O3 C15 C16 102.53(16) . . ?
C9 C15 C16 111.97(19) . . ?
C8 C15 C16 117.39(19) . . ?
N1 C16 C15 105.41(17) . . ?
N1 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
N1 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
N1 C17 O3 118.6(2) . . ?
N1 C17 C18 128.0(2) . . ?
O3 C17 C18 113.4(2) . . ?
C19 C18 C23 119.6(2) . . ?
C19 C18 C17 120.0(2) . . ?
C23 C18 C17 120.3(2) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 C24 117.7(2) . . ?
C22 C21 C24 122.6(2) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
O4 C24 O5 123.3(2) . . ?
O4 C24 C21 124.9(2) . . ?
O5 C24 C21 111.8(2) . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
O2 S1 C1 C6 131.0(2) . . . . ?
O1 S1 C1 C6 2.8(2) . . . . ?
C8 S1 C1 C6 -115.9(2) . . . . ?
O2 S1 C1 C2 -46.2(2) . . . . ?
O1 S1 C1 C2 -174.33(19) . . . . ?
C8 S1 C1 C2 66.9(2) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
S1 C1 C2 C3 177.72(19) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C4 C7 -179.1(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C7 C4 C5 C6 -179.9(2) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
S1 C1 C6 C5 -176.7(2) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
O2 S1 C8 C15 174.69(17) . . . . ?
O1 S1 C8 C15 -58.8(2) . . . . ?
C1 S1 C8 C15 59.0(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
C15 C9 C10 C11 177.5(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C11 C12 C13 C14 0.1(4) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C15 C9 C14 C13 -177.9(2) . . . . ?
C17 O3 C15 C9 -119.4(2) . . . . ?
C17 O3 C15 C8 123.25(19) . . . . ?
C17 O3 C15 C16 -0.8(2) . . . . ?
C10 C9 C15 O3 12.8(3) . . . . ?
C14 C9 C15 O3 -169.9(2) . . . . ?
C10 C9 C15 C8 128.8(2) . . . . ?
C14 C9 C15 C8 -53.9(3) . . . . ?
C10 C9 C15 C16 -99.6(3) . . . . ?
C14 C9 C15 C16 77.7(3) . . . . ?
S1 C8 C15 O3 -66.5(2) . . . . ?
S1 C8 C15 C9 176.42(15) . . . . ?
S1 C8 C15 C16 47.8(3) . . . . ?
C17 N1 C16 C15 -1.7(3) . . . . ?
O3 C15 C16 N1 1.5(2) . . . . ?
C9 C15 C16 N1 117.6(2) . . . . ?
C8 C15 C16 N1 -115.2(2) . . . . ?
C16 N1 C17 O3 1.4(3) . . . . ?
C16 N1 C17 C18 179.8(2) . . . . ?
C15 O3 C17 N1 -0.4(3) . . . . ?
C15 O3 C17 C18 -179.04(19) . . . . ?
N1 C17 C18 C19 -179.0(2) . . . . ?
O3 C17 C18 C19 -0.5(3) . . . . ?
N1 C17 C18 C23 -0.5(4) . . . . ?
O3 C17 C18 C23 178.0(2) . . . . ?
C23 C18 C19 C20 -1.6(4) . . . . ?
C17 C18 C19 C20 176.9(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C20 C21 C24 -178.4(2) . . . . ?
C20 C21 C22 C23 -1.0(4) . . . . ?
C24 C21 C22 C23 177.7(2) . . . . ?
C21 C22 C23 C18 0.3(4) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C17 C18 C23 C22 -177.5(2) . . . . ?
C25 O5 C24 O4 -0.5(4) . . . . ?
C25 O5 C24 C21 -179.9(2) . . . . ?
C20 C21 C24 O4 2.2(4) . . . . ?
C22 C21 C24 O4 -176.5(3) . . . . ?
C20 C21 C24 O5 -178.4(2) . . . . ?
C22 C21 C24 O5 2.9(4) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055

