# 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_190412g
_database_code_depnum_ccdc_archive 'CCDC 2094639'
loop_
_audit_author_name
_audit_author_address
'Bo Jiang'
;Jiangsu Normal University
China
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 O3 S'
_chemical_formula_weight         428.52

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'
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           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   26.988(2)
_cell_length_b                   10.1295(9)
_cell_length_c                   8.0823(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2209.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1806
_cell_measurement_theta_min      2.264
_cell_measurement_theta_max      19.265

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  '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            10642
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3818
_reflns_number_gt                2261
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_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)+(0.0760P)²+0.0819P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(17)
_refine_ls_number_reflns         3818
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1680
_refine_ls_wR_factor_gt          0.1439
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
O1 O 0.31861(15) 0.5270(4) 0.6908(5) 0.0576(11) Uani 1 1 d . . .
O2 O 0.34650(17) 1.0146(4) 0.3971(6) 0.0681(12) Uani 1 1 d . . .
O3 O 0.26696(14) 1.0136(4) 0.5377(7) 0.0835(16) Uani 1 1 d . . .
S1 S 0.31145(5) 0.94585(14) 0.4977(2) 0.0561(4) Uani 1 1 d . . .
C1 C 0.2981(2) 0.7939(5) 0.4120(7) 0.0514(15) Uani 1 1 d . . .
H1 H 0.2683 0.7805 0.3571 0.062 Uiso 1 1 calc R . .
C2 C 0.33109(17) 0.6953(5) 0.4250(6) 0.0375(12) Uani 1 1 d . . .
C3 C 0.37729(17) 0.7124(5) 0.5196(7) 0.0418(12) Uani 1 1 d . . .
C4 C 0.37238(17) 0.7878(5) 0.6715(7) 0.0406(13) Uani 1 1 d . . .
C5 C 0.34089(18) 0.8972(5) 0.6801(7) 0.0415(13) Uani 1 1 d . . .
C6 C 0.3315(2) 0.9641(6) 0.8278(8) 0.0543(16) Uani 1 1 d . . .
H6 H 0.3089 1.0333 0.8303 0.065 Uiso 1 1 calc R . .
C7 C 0.3559(2) 0.9269(7) 0.9693(8) 0.0635(17) Uani 1 1 d . . .
H7 H 0.3510 0.9742 1.0665 0.076 Uiso 1 1 calc R . .
C8 C 0.3873(2) 0.8208(6) 0.9686(8) 0.0588(16) Uani 1 1 d . . .
H8 H 0.4030 0.7943 1.0655 0.071 Uiso 1 1 calc R . .
C9 C 0.39565(19) 0.7521(6) 0.8189(8) 0.0520(15) Uani 1 1 d . . .
H9 H 0.4174 0.6808 0.8187 0.062 Uiso 1 1 calc R . .
C10 C 0.32024(19) 0.5701(5) 0.3379(7) 0.0429(14) Uani 1 1 d . . .
C11 C 0.30921(17) 0.5730(5) 0.1700(7) 0.0453(14) Uani 1 1 d . . .
H11 H 0.3099 0.6532 0.1140 0.054 Uiso 1 1 calc R . .
C12 C 0.29715(18) 0.4589(6) 0.0842(7) 0.0518(15) Uani 1 1 d . . .
H12 H 0.2896 0.4636 -0.0279 0.062 Uiso 1 1 calc R . .
C13 C 0.29632(19) 0.3391(5) 0.1635(8) 0.0528(15) Uani 1 1 d . . .
H13 H 0.2878 0.2629 0.1059 0.063 Uiso 1 1 calc R . .
C14 C 0.30807(18) 0.3326(5) 0.3281(7) 0.0434(13) Uani 1 1 d . . .
H14 H 0.3081 0.2511 0.3811 0.052 Uiso 1 1 calc R . .
C15 C 0.32003(18) 0.4461(5) 0.4179(7) 0.0386(14) Uani 1 1 d . . .
C16 C 0.3295(2) 0.4356(6) 0.5995(7) 0.0466(15) Uani 1 1 d . . .
C17 C 0.3533(2) 0.3148(5) 0.6647(8) 0.0568(15) Uani 1 1 d . . .
H17A H 0.3356 0.2379 0.6249 0.068 Uiso 1 1 calc R . .
H17B H 0.3514 0.3151 0.7846 0.068 Uiso 1 1 calc R . .
C18 C 0.4075(2) 0.3058(6) 0.6115(8) 0.0626(17) Uani 1 1 d . . .
H18A H 0.4088 0.3097 0.4917 0.075 Uiso 1 1 calc R . .
H18B H 0.4248 0.3829 0.6534 0.075 Uiso 1 1 calc R . .
C19 C 0.4350(2) 0.1862(6) 0.6662(10) 0.0751(19) Uani 1 1 d . . .
H19A H 0.4191 0.1088 0.6196 0.090 Uiso 1 1 calc R . .
H19B H 0.4328 0.1795 0.7857 0.090 Uiso 1 1 calc R . .
C20 C 0.4886(2) 0.1857(7) 0.6172(10) 0.084(2) Uani 1 1 d . . .
H20A H 0.5043 0.2647 0.6567 0.126 Uiso 1 1 calc R . .
H20B H 0.4912 0.1819 0.4988 0.126 Uiso 1 1 calc R . .
H20C H 0.5047 0.1101 0.6646 0.126 Uiso 1 1 calc R . .
C21 C 0.41914(18) 0.6574(5) 0.4622(7) 0.0451(14) Uani 1 1 d . . .
H21 H 0.4153 0.6003 0.3731 0.054 Uiso 1 1 calc R . .
C22 C 0.47003(17) 0.6751(5) 0.5206(7) 0.0460(13) Uani 1 1 d . . .
C23 C 0.4876(2) 0.7936(6) 0.5856(8) 0.0631(18) Uani 1 1 d . . .
H23 H 0.4664 0.8657 0.5942 0.076 Uiso 1 1 calc R . .
C24 C 0.5357(2) 0.8046(8) 0.6368(9) 0.084(2) Uani 1 1 d . . .
H24 H 0.5468 0.8838 0.6817 0.101 Uiso 1 1 calc R . .
C25 C 0.5684(2) 0.6984(10) 0.6223(10) 0.090(3) Uani 1 1 d . . .
H25 H 0.6009 0.7051 0.6594 0.108 Uiso 1 1 calc R . .
C26 C 0.5515(2) 0.5856(8) 0.5531(10) 0.080(2) Uani 1 1 d . . .
H26 H 0.5731 0.5149 0.5406 0.097 Uiso 1 1 calc R . .
C27 C 0.50337(19) 0.5721(5) 0.5004(9) 0.0594(15) Uani 1 1 d . . .
H27 H 0.4931 0.4937 0.4512 0.071 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
O1 C16 1.220(6) . ?
O2 S1 1.429(5) . ?
O3 S1 1.420(4) . ?
S1 C1 1.726(6) . ?
S1 C5 1.746(6) . ?
C1 C2 1.342(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.473(7) . ?
C2 C10 1.479(7) . ?
C3 C21 1.342(6) . ?
C3 C4 1.451(7) . ?
C4 C9 1.395(7) . ?
C4 C5 1.398(7) . ?
C5 C6 1.396(8) . ?
C6 C7 1.373(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.414(8) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.389(8) . ?
C10 C15 1.413(7) . ?
C11 C12 1.387(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.493(7) . ?
C16 C17 1.479(7) . ?
C17 C18 1.528(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.487(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.500(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.463(7) . ?
C21 H21 0.9300 . ?
C22 C27 1.388(7) . ?
C22 C23 1.393(7) . ?
C23 C24 1.368(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.396(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.352(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
O3 S1 O2 117.0(3) . . ?
O3 S1 C1 110.2(3) . . ?
O2 S1 C1 110.1(3) . . ?
O3 S1 C5 109.2(3) . . ?
O2 S1 C5 108.5(3) . . ?
C1 S1 C5 100.5(3) . . ?
C2 C1 S1 119.6(4) . . ?
C2 C1 H1 120.2 . . ?
S1 C1 H1 120.2 . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 C10 118.0(5) . . ?
C3 C2 C10 121.0(4) . . ?
C21 C3 C4 126.0(5) . . ?
C21 C3 C2 118.9(5) . . ?
C4 C3 C2 115.1(4) . . ?
C9 C4 C5 115.9(5) . . ?
C9 C4 C3 123.0(5) . . ?
C5 C4 C3 121.0(5) . . ?
C6 C5 C4 122.6(5) . . ?
C6 C5 S1 120.2(4) . . ?
C4 C5 S1 117.3(4) . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.7(6) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 119.2(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C4 C9 C8 122.1(5) . . ?
C4 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C15 117.7(5) . . ?
C11 C10 C2 119.3(5) . . ?
C15 C10 C2 123.0(5) . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C10 119.7(5) . . ?
C14 C15 C16 119.4(5) . . ?
C10 C15 C16 120.8(5) . . ?
O1 C16 C17 121.1(6) . . ?
O1 C16 C15 120.0(5) . . ?
C17 C16 C15 118.9(6) . . ?
C16 C17 C18 111.5(5) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 116.3(5) . . ?
C19 C18 H18A 108.2 . . ?
C17 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C17 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C20 113.9(6) . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 C22 128.9(5) . . ?
C3 C21 H21 115.6 . . ?
C22 C21 H21 115.6 . . ?
C27 C22 C23 118.2(5) . . ?
C27 C22 C21 118.6(5) . . ?
C23 C22 C21 123.1(5) . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.8(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 118.2(6) . . ?
C26 C25 H25 120.9 . . ?
C24 C25 H25 120.9 . . ?
C25 C26 C27 122.1(6) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?

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
O3 S1 C1 C2 -153.8(5) . . . . ?
O2 S1 C1 C2 75.7(5) . . . . ?
C5 S1 C1 C2 -38.6(5) . . . . ?
S1 C1 C2 C3 3.5(7) . . . . ?
S1 C1 C2 C10 -174.9(4) . . . . ?
C1 C2 C3 C21 -142.0(5) . . . . ?
C10 C2 C3 C21 36.4(7) . . . . ?
C1 C2 C3 C4 39.0(7) . . . . ?
C10 C2 C3 C4 -142.6(5) . . . . ?
C21 C3 C4 C9 -41.1(8) . . . . ?
C2 C3 C4 C9 137.9(5) . . . . ?
C21 C3 C4 C5 143.2(5) . . . . ?
C2 C3 C4 C5 -37.8(6) . . . . ?
C9 C4 C5 C6 -2.5(7) . . . . ?
C3 C4 C5 C6 173.5(5) . . . . ?
C9 C4 C5 S1 179.5(4) . . . . ?
C3 C4 C5 S1 -4.5(6) . . . . ?
O3 S1 C5 C6 -23.6(5) . . . . ?
O2 S1 C5 C6 104.9(5) . . . . ?
C1 S1 C5 C6 -139.5(4) . . . . ?
O3 S1 C5 C4 154.5(4) . . . . ?
O2 S1 C5 C4 -77.0(4) . . . . ?
C1 S1 C5 C4 38.5(4) . . . . ?
C4 C5 C6 C7 3.7(8) . . . . ?
S1 C5 C6 C7 -178.3(4) . . . . ?
C5 C6 C7 C8 -3.4(9) . . . . ?
C6 C7 C8 C9 2.0(9) . . . . ?
C5 C4 C9 C8 1.0(7) . . . . ?
C3 C4 C9 C8 -174.9(5) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C1 C2 C10 C11 53.0(7) . . . . ?
C3 C2 C10 C11 -125.5(5) . . . . ?
C1 C2 C10 C15 -126.4(6) . . . . ?
C3 C2 C10 C15 55.2(7) . . . . ?
C15 C10 C11 C12 1.6(7) . . . . ?
C2 C10 C11 C12 -177.8(5) . . . . ?
C10 C11 C12 C13 -0.7(8) . . . . ?
C11 C12 C13 C14 -0.8(8) . . . . ?
C12 C13 C14 C15 1.2(8) . . . . ?
C13 C14 C15 C10 -0.2(8) . . . . ?
C13 C14 C15 C16 176.1(5) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
C2 C10 C15 C14 178.2(5) . . . . ?
C11 C10 C15 C16 -177.5(5) . . . . ?
C2 C10 C15 C16 1.9(8) . . . . ?
C14 C15 C16 O1 -147.7(5) . . . . ?
C10 C15 C16 O1 28.6(9) . . . . ?
C14 C15 C16 C17 34.0(8) . . . . ?
C10 C15 C16 C17 -149.7(5) . . . . ?
O1 C16 C17 C18 -108.8(6) . . . . ?
C15 C16 C17 C18 69.4(7) . . . . ?
C16 C17 C18 C19 -178.4(6) . . . . ?
C17 C18 C19 C20 -177.3(6) . . . . ?
C4 C3 C21 C22 -10.2(9) . . . . ?
C2 C3 C21 C22 170.9(5) . . . . ?
C3 C21 C22 C27 151.0(6) . . . . ?
C3 C21 C22 C23 -33.4(9) . . . . ?
C27 C22 C23 C24 -3.8(9) . . . . ?
C21 C22 C23 C24 -179.4(6) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C26 1.5(11) . . . . ?
C24 C25 C26 C27 -1.4(11) . . . . ?
C25 C26 C27 C22 -1.3(11) . . . . ?
C23 C22 C27 C26 3.9(10) . . . . ?
C21 C22 C27 C26 179.7(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.050
