# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_jwb1
_database_code_depnum_ccdc_archive 'CCDC 2046394'
loop_
_audit_author_name
_audit_author_address
'Zhongyuan Zhou'
;The Hong Kong Polytechnic University
Hong Kong
;
_audit_update_record             
;
2020-11-25 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H28 N2 O6 S'
_chemical_formula_weight         448.52

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   5.64480(10)
_cell_length_b                   35.3410(9)
_cell_length_c                   10.9173(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3550(10)
_cell_angle_gamma                90.00
_cell_volume                     2177.31(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      23.66

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SAINT ver.7.34; Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47726
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5001
_reflns_number_gt                3866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0510P)²+5.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5001
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.1926
_refine_ls_wR_factor_gt          0.1814
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.87607(11) 0.244992(18) 0.40221(6) 0.04554(15) Uani 1 1 d . . .
O1 O 1.6776(3) 0.07470(5) -0.07078(16) 0.0547(5) Uani 1 1 d . . .
O2 O 1.3172(3) 0.11628(5) -0.12490(15) 0.0538(5) Uani 1 1 d . . .
O3 O 1.2248(6) 0.10259(8) 0.5194(3) 0.1160(11) Uani 1 1 d . . .
O4 O 1.5824(5) 0.12384(10) 0.5459(2) 0.1016(10) Uani 1 1 d . . .
O5 O 0.7802(3) 0.24228(6) 0.52125(18) 0.0641(6) Uani 1 1 d . . .
O6 O 0.7251(3) 0.24690(6) 0.29593(18) 0.0643(6) Uani 1 1 d . . .
N1 N 1.0444(5) 0.20884(7) 0.38706(19) 0.0657(7) Uani 1 1 d . . .
N2 N 1.0305(4) 0.28375(6) 0.40145(18) 0.0508(6) Uani 1 1 d . . .
C1 C 1.3156(7) 0.15992(9) 0.4271(3) 0.0788(10) Uani 1 1 d . . .
H1A H 1.4654 0.1738 0.4227 0.095 Uiso 1 1 calc R . .
C2 C 1.1493(6) 0.18821(9) 0.4902(2) 0.0678(9) Uani 1 1 d . . .
H2A H 1.0293 0.1751 0.5362 0.101(12) Uiso 1 1 calc R . .
H2B H 1.2375 0.2050 0.5448 0.121 Uiso 1 1 calc R . .
C3 C 1.1267(5) 0.19520(8) 0.2690(2) 0.0593(7) Uani 1 1 d . . .
H3A H 1.2424 0.2123 0.2349 0.082(10) Uiso 1 1 calc R . .
H3B H 0.9959 0.1920 0.2107 0.098 Uiso 1 1 calc R . .
C4 C 1.2357(7) 0.15814(10) 0.3032(3) 0.0817(10) Uani 1 1 d . . .
H4A H 1.0963 0.1417 0.3085 0.098 Uiso 1 1 calc R . .
C5 C 1.3769(5) 0.13855(7) 0.2054(2) 0.0482(6) Uani 1 1 d . . .
C6 C 1.2844(4) 0.13810(7) 0.0857(2) 0.0451(6) Uani 1 1 d . . .
H6A H 1.140(4) 0.1519(7) 0.065(2) 0.048(7) Uiso 1 1 d . . .
C7 C 1.3925(4) 0.11763(6) -0.0050(2) 0.0410(5) Uani 1 1 d . . .
C8 C 1.5928(4) 0.09582(7) 0.0238(2) 0.0427(6) Uani 1 1 d . . .
C9 C 1.6892(4) 0.09733(8) 0.1407(2) 0.0499(6) Uani 1 1 d . . .
H9A H 1.811(5) 0.0833(8) 0.159(2) 0.054(7) Uiso 1 1 d . . .
C10 C 1.5830(5) 0.11877(8) 0.2304(2) 0.0501(6) Uani 1 1 d . . .
H10A H 1.657(5) 0.1195(8) 0.307(3) 0.063(8) Uiso 1 1 d . . .
C11 C 1.8613(5) 0.04820(8) -0.0402(3) 0.0543(7) Uani 1 1 d . . .
H11A H 2.013(6) 0.0617(9) -0.023(3) 0.077(10) Uiso 1 1 d . . .
H11B H 1.806(5) 0.0345(8) 0.033(3) 0.068(9) Uiso 1 1 d . . .
C12 C 1.8955(4) 0.02308(7) -0.1493(2) 0.0486(6) Uani 1 1 d . . .
C13 C 2.0896(5) 0.02722(8) -0.2215(3) 0.0620(8) Uani 1 1 d . . .
H13A H 2.195(5) 0.0458(8) -0.207(3) 0.067(9) Uiso 1 1 d . . .
C14 C 2.1226(6) 0.00367(10) -0.3201(3) 0.0762(10) Uani 1 1 d . . .
H14A H 2.2533 0.0071 -0.3692 0.091 Uiso 1 1 calc R . .
C15 C 1.9652(7) -0.02461(9) -0.3462(3) 0.0747(10) Uani 1 1 d . . .
H15A H 1.981(6) -0.0408(9) -0.403(3) 0.076(10) Uiso 1 1 d . . .
C16 C 1.7706(6) -0.02930(10) -0.2741(4) 0.0798(11) Uani 1 1 d . . .
H16A H 1.655(7) -0.0479(12) -0.291(4) 0.121(14) Uiso 1 1 d . . .
C17 C 1.7385(5) -0.00558(9) -0.1768(3) 0.0698(9) Uani 1 1 d . . .
H17A H 1.609(7) -0.0086(11) -0.130(3) 0.103(13) Uiso 1 1 d . . .
C18 C 1.1221(5) 0.13946(8) -0.1613(3) 0.0549(7) Uani 1 1 d . . .
H18A H 1.164(5) 0.1661(9) -0.149(3) 0.068(9) Uiso 1 1 d . . .
H18B H 0.980(5) 0.1329(8) -0.118(3) 0.063(8) Uiso 1 1 d . . .
H18C H 1.104(5) 0.1358(9) -0.250(3) 0.073(9) Uiso 1 1 d . . .
C19 C 1.3764(6) 0.12757(9) 0.5021(2) 0.0605(8) Uani 1 1 d . . .
C20 C 1.6260(7) 0.08660(11) 0.6116(3) 0.0930(12) Uani 1 1 d . . .
H20A H 1.7919 0.0840 0.6311 0.16(2) Uiso 1 1 calc R . .
H20B H 1.5756 0.0661 0.5596 0.147(18) Uiso 1 1 calc R . .
H20C H 1.5379 0.0861 0.6858 0.176 Uiso 1 1 calc R . .
C21 C 1.1943(5) 0.28997(9) 0.5055(3) 0.0589(8) Uani 1 1 d . . .
H21A H 1.347(5) 0.2764(9) 0.492(3) 0.073(9) Uiso 1 1 d . . .
H21B H 1.122(5) 0.2802(9) 0.578(3) 0.075(9) Uiso 1 1 d . . .
H21C H 1.227(6) 0.3179(10) 0.512(3) 0.092(11) Uiso 1 1 d . . .
C22 C 1.1259(6) 0.29635(10) 0.2849(3) 0.0699(9) Uani 1 1 d . . .
H22A H 1.2692 0.2828 0.2690 0.080(10) Uiso 1 1 calc R . .
H22B H 1.1593 0.3230 0.2890 0.096(12) Uiso 1 1 calc R . .
H22C H 1.0118 0.2916 0.2201 0.115 Uiso 1 1 calc R . .


_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 O5 1.423(2) . ?
S1 O6 1.4247(19) . ?
S1 N1 1.603(2) . ?
S1 N2 1.624(2) . ?
O1 C8 1.369(3) . ?
O1 C11 1.431(3) . ?
O2 C7 1.368(3) . ?
O2 C18 1.422(3) . ?
O3 C19 1.247(4) . ?
O4 C19 1.254(4) . ?
O4 C20 1.516(5) . ?
N1 C2 1.456(3) . ?
N1 C3 1.462(3) . ?
N2 C22 1.463(4) . ?
N2 C21 1.464(3) . ?
C1 C4 1.417(4) . ?
C1 C19 1.443(4) . ?
C1 C2 1.545(4) . ?
C1 H1A 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.491(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.515(4) . ?
C4 H4A 0.9800 . ?
C5 C10 1.379(4) . ?
C5 C6 1.396(3) . ?
C6 C7 1.381(3) . ?
C6 H6A 0.97(2) . ?
C7 C8 1.398(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.386(4) . ?
C9 H9A 0.87(3) . ?
C10 H10A 0.93(3) . ?
C11 C12 1.501(4) . ?
C11 H11A 1.00(3) . ?
C11 H11B 1.00(3) . ?
C12 C13 1.373(4) . ?
C12 C17 1.374(4) . ?
C13 C14 1.377(4) . ?
C13 H13A 0.90(3) . ?
C14 C15 1.363(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15A 0.85(3) . ?
C16 C17 1.369(5) . ?
C16 H16A 0.94(4) . ?
C17 H17A 0.90(4) . ?
C18 H18A 0.98(3) . ?
C18 H18B 0.97(3) . ?
C18 H18C 0.98(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 1.00(3) . ?
C21 H21B 0.96(3) . ?
C21 H21C 1.01(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
O5 S1 O6 120.93(12) . . ?
O5 S1 N1 106.24(12) . . ?
O6 S1 N1 107.34(12) . . ?
O5 S1 N2 106.10(12) . . ?
O6 S1 N2 105.47(12) . . ?
N1 S1 N2 110.63(13) . . ?
C8 O1 C11 116.43(19) . . ?
C7 O2 C18 117.97(19) . . ?
C19 O4 C20 114.2(3) . . ?
C2 N1 C3 112.6(2) . . ?
C2 N1 S1 123.41(18) . . ?
C3 N1 S1 123.72(18) . . ?
C22 N2 C21 113.0(2) . . ?
C22 N2 S1 118.03(19) . . ?
C21 N2 S1 116.86(18) . . ?
C4 C1 C19 124.9(3) . . ?
C4 C1 C2 105.8(3) . . ?
C19 C1 C2 113.5(3) . . ?
C4 C1 H1A 103.4 . . ?
C19 C1 H1A 103.4 . . ?
C2 C1 H1A 103.4 . . ?
N1 C2 C1 102.7(2) . . ?
N1 C2 H2A 111.2 . . ?
C1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C1 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N1 C3 C4 101.9(2) . . ?
N1 C3 H3A 111.4 . . ?
C4 C3 H3A 111.4 . . ?
N1 C3 H3B 111.4 . . ?
C4 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C1 C4 C3 108.7(3) . . ?
C1 C4 C5 122.1(3) . . ?
C3 C4 C5 116.5(2) . . ?
C1 C4 H4A 102.0 . . ?
C3 C4 H4A 102.0 . . ?
C5 C4 H4A 102.0 . . ?
C10 C5 C6 118.3(2) . . ?
C10 C5 C4 123.2(2) . . ?
C6 C5 C4 118.3(2) . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6A 118.7(15) . . ?
C5 C6 H6A 120.2(15) . . ?
O2 C7 C6 124.9(2) . . ?
O2 C7 C8 115.3(2) . . ?
C6 C7 C8 119.8(2) . . ?
O1 C8 C9 125.6(2) . . ?
O1 C8 C7 115.2(2) . . ?
C9 C8 C7 119.1(2) . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9A 118.8(18) . . ?
C10 C9 H9A 120.5(18) . . ?
C5 C10 C9 120.9(2) . . ?
C5 C10 H10A 121.5(18) . . ?
C9 C10 H10A 117.6(18) . . ?
O1 C11 C12 107.9(2) . . ?
O1 C11 H11A 110.4(19) . . ?
C12 C11 H11A 108.1(18) . . ?
O1 C11 H11B 105.4(17) . . ?
C12 C11 H11B 113.7(17) . . ?
H11A C11 H11B 111(2) . . ?
C13 C12 C17 118.2(3) . . ?
C13 C12 C11 120.8(2) . . ?
C17 C12 C11 121.0(3) . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13A 121.0(19) . . ?
C14 C13 H13A 118.3(19) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15A 124(2) . . ?
C16 C15 H15A 116(2) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16A 119(3) . . ?
C15 C16 H16A 122(3) . . ?
C16 C17 C12 121.7(3) . . ?
C16 C17 H17A 119(2) . . ?
C12 C17 H17A 119(2) . . ?
O2 C18 H18A 109.6(17) . . ?
O2 C18 H18B 111.7(17) . . ?
H18A C18 H18B 111(2) . . ?
O2 C18 H18C 105.3(18) . . ?
H18A C18 H18C 106(2) . . ?
H18B C18 H18C 112(2) . . ?
O3 C19 O4 120.1(3) . . ?
O3 C19 C1 119.5(3) . . ?
O4 C19 C1 120.4(3) . . ?
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 . . ?
N2 C21 H21A 109.9(18) . . ?
N2 C21 H21B 108.3(19) . . ?
H21A C21 H21B 110(3) . . ?
N2 C21 H21C 108(2) . . ?
H21A C21 H21C 109(3) . . ?
H21B C21 H21C 112(3) . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
O5 S1 N1 C2 -23.0(3) . . . . ?
O6 S1 N1 C2 -153.7(3) . . . . ?
N2 S1 N1 C2 91.7(3) . . . . ?
O5 S1 N1 C3 162.9(2) . . . . ?
O6 S1 N1 C3 32.3(3) . . . . ?
N2 S1 N1 C3 -82.3(3) . . . . ?
O5 S1 N2 C22 -172.4(2) . . . . ?
O6 S1 N2 C22 -42.9(2) . . . . ?
N1 S1 N2 C22 72.8(2) . . . . ?
O5 S1 N2 C21 47.7(2) . . . . ?
O6 S1 N2 C21 177.10(19) . . . . ?
N1 S1 N2 C21 -67.1(2) . . . . ?
C3 N1 C2 C1 1.3(4) . . . . ?
S1 N1 C2 C1 -173.3(2) . . . . ?
C4 C1 C2 N1 -18.5(4) . . . . ?
C19 C1 C2 N1 -159.0(3) . . . . ?
C2 N1 C3 C4 15.2(3) . . . . ?
S1 N1 C3 C4 -170.1(2) . . . . ?
C19 C1 C4 C3 163.9(3) . . . . ?
C2 C1 C4 C3 29.3(4) . . . . ?
C19 C1 C4 C5 -55.9(6) . . . . ?
C2 C1 C4 C5 169.5(3) . . . . ?
N1 C3 C4 C1 -27.6(4) . . . . ?
N1 C3 C4 C5 -170.3(3) . . . . ?
C1 C4 C5 C10 4.9(5) . . . . ?
C3 C4 C5 C10 142.2(3) . . . . ?
C1 C4 C5 C6 179.9(3) . . . . ?
C3 C4 C5 C6 -42.8(4) . . . . ?
C10 C5 C6 C7 1.6(4) . . . . ?
C4 C5 C6 C7 -173.6(3) . . . . ?
C18 O2 C7 C6 4.2(4) . . . . ?
C18 O2 C7 C8 -176.7(2) . . . . ?
C5 C6 C7 O2 -178.5(2) . . . . ?
C5 C6 C7 C8 2.4(4) . . . . ?
C11 O1 C8 C9 9.1(4) . . . . ?
C11 O1 C8 C7 -171.6(2) . . . . ?
O2 C7 C8 O1 -3.2(3) . . . . ?
C6 C7 C8 O1 176.0(2) . . . . ?
O2 C7 C8 C9 176.1(2) . . . . ?
C6 C7 C8 C9 -4.7(4) . . . . ?
O1 C8 C9 C10 -177.8(2) . . . . ?
C7 C8 C9 C10 3.0(4) . . . . ?
C6 C5 C10 C9 -3.4(4) . . . . ?
C4 C5 C10 C9 171.6(3) . . . . ?
C8 C9 C10 C5 1.1(4) . . . . ?
C8 O1 C11 C12 169.2(2) . . . . ?
O1 C11 C12 C13 105.8(3) . . . . ?
O1 C11 C12 C17 -76.7(3) . . . . ?
C17 C12 C13 C14 1.2(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C16 0.7(5) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C15 C16 C17 C12 0.3(5) . . . . ?
C13 C12 C17 C16 -0.8(5) . . . . ?
C11 C12 C17 C16 -178.3(3) . . . . ?
C20 O4 C19 O3 3.3(4) . . . . ?
C20 O4 C19 C1 -174.1(3) . . . . ?
C4 C1 C19 O3 -58.5(5) . . . . ?
C2 C1 C19 O3 73.1(4) . . . . ?
C4 C1 C19 O4 118.8(4) . . . . ?
C2 C1 C19 O4 -109.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.067
