# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_JNS099
_database_code_depnum_ccdc_archive 'CCDC 2361150'
loop_
_audit_author_name
_audit_author_address
'Ding-Yah Yang'
;Tunghai University
Taiwan
;
_audit_update_record             
;
2024-06-07 deposited with the CCDC.	2024-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H20 Br2 O4'
_chemical_formula_sum            'C22 H20 Br2 O4'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         508.20

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8245(4)
_cell_length_b                   20.8267(8)
_cell_length_c                   10.7464(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.108(2)
_cell_angle_gamma                90
_cell_volume                     1938.03(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.547
_cell_measurement_theta_max      27.883
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.210
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43618
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.910
_diffrn_reflns_theta_max         27.889
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4618
_reflns_number_gt                3893
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0428P)²+0.2221P] 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         4618
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.36310(2) 0.21915(2) 0.67599(2) 0.02124(7) Uani 1 1 d . . . . .
Br2 Br 0.39324(2) 0.28663(2) 0.01148(2) 0.02562(7) Uani 1 1 d . . . . .
O1 O 0.53893(14) 0.43998(6) 0.90022(12) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.61702(14) 0.31418(6) 0.62273(11) 0.0150(3) Uani 1 1 d . . . . .
O3 O 0.28823(15) 0.44121(6) 0.82456(13) 0.0211(3) Uani 1 1 d . . . . .
O4 O 0.47889(14) 0.34809(6) 0.42796(11) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.6853(2) 0.41746(8) 0.89754(17) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.8040(2) 0.44048(9) 0.99104(17) 0.0189(4) Uani 1 1 d . . . . .
H2A H 0.783675 0.469679 1.053745 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9527(2) 0.41962(9) 0.99009(18) 0.0199(4) Uani 1 1 d . . . . .
H3A H 1.035344 0.434453 1.053679 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9835(2) 0.37727(9) 0.89769(18) 0.0191(4) Uani 1 1 d . . . . .
H4A H 1.086568 0.363937 0.898124 0.023 Uiso 1 1 calc R U . . .
C5 C 0.8644(2) 0.35470(9) 0.80552(17) 0.0163(4) Uani 1 1 d . . . . .
H5A H 0.885203 0.325659 0.742728 0.020 Uiso 1 1 calc R U . . .
C6 C 0.7118(2) 0.37492(8) 0.80497(16) 0.0143(3) Uani 1 1 d . . . . .
C7 C 0.5809(2) 0.35519(8) 0.71041(16) 0.0128(3) Uani 1 1 d . . . . .
C8 C 0.4952(2) 0.29940(8) 0.51670(16) 0.0135(3) Uani 1 1 d . . . . .
H8A H 0.520509 0.258497 0.476446 0.016 Uiso 1 1 calc R U . . .
C9 C 0.3413(2) 0.29206(8) 0.55849(17) 0.0144(3) Uani 1 1 d . . . . .
H9A H 0.259363 0.282086 0.482864 0.017 Uiso 1 1 calc R U . . .
C10 C 0.29633(19) 0.35292(8) 0.62266(16) 0.0130(3) Uani 1 1 d . . . . .
H10A H 0.217793 0.340184 0.673841 0.016 Uiso 1 1 calc R U . . .
C11 C 0.4361(2) 0.37623(8) 0.71399(16) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.4125(2) 0.42006(8) 0.81293(16) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.5878(2) 0.34508(9) 0.34375(17) 0.0177(4) Uani 1 1 d . . . . .
H13A H 0.587651 0.301608 0.306464 0.021 Uiso 1 1 calc R U . . .
H13B H 0.693247 0.354557 0.390854 0.021 Uiso 1 1 calc R U . . .
C14 C 0.5394(2) 0.39440(9) 0.24019(17) 0.0189(4) Uani 1 1 d . . . . .
H14A H 0.599416 0.387200 0.172532 0.023 Uiso 1 1 calc R U . . .
H14B H 0.565665 0.437717 0.275820 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3678(2) 0.39263(9) 0.18152(17) 0.0197(4) Uani 1 1 d . . . . .
H15A H 0.309588 0.411965 0.242180 0.024 Uiso 1 1 calc R U . . .
H15B H 0.349940 0.419675 0.104319 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3036(2) 0.32658(9) 0.14644(18) 0.0203(4) Uani 1 1 d . . . . .
H16A H 0.190229 0.329670 0.118048 0.024 Uiso 1 1 calc R U . . .
H16B H 0.324127 0.298787 0.222567 0.024 Uiso 1 1 calc R U . . .
C17 C 0.2203(2) 0.40269(8) 0.52551(16) 0.0145(3) Uani 1 1 d . . . . .
C18 C 0.0759(2) 0.38948(9) 0.45259(19) 0.0204(4) Uani 1 1 d . . . . .
H18A H 0.026360 0.349946 0.463461 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0033(2) 0.43370(10) 0.36373(19) 0.0241(4) Uani 1 1 d . . . . .
H19A H -0.094806 0.423878 0.313472 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0726(2) 0.49169(10) 0.34810(19) 0.0245(4) Uani 1 1 d . . . . .
H20A H 0.022388 0.521939 0.287805 0.029 Uiso 1 1 calc R U . . .
C21 C 0.2161(2) 0.50543(9) 0.42110(18) 0.0228(4) Uani 1 1 d . . . . .
H21A H 0.264139 0.545431 0.411164 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2904(2) 0.46103(9) 0.50892(17) 0.0179(4) Uani 1 1 d . . . . .
H22A H 0.389442 0.470623 0.557741 0.022 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 C9 1.9605(17) . ?
Br2 C16 1.9656(19) . ?
O1 C12 1.376(2) . ?
O1 C1 1.380(2) . ?
O2 C7 1.355(2) . ?
O2 C8 1.441(2) . ?
O3 C12 1.210(2) . ?
O4 C8 1.380(2) . ?
O4 C13 1.443(2) . ?
C1 C6 1.385(2) . ?
C1 C2 1.390(3) . ?
C2 C3 1.384(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.410(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.444(2) . ?
C7 C11 1.358(2) . ?
C8 C9 1.518(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.531(2) . ?
C9 H9A 1.0000 . ?
C10 C11 1.501(2) . ?
C10 C17 1.531(2) . ?
C10 H10A 1.0000 . ?
C11 C12 1.447(2) . ?
C13 C14 1.514(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.524(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.508(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.389(3) . ?
C17 C22 1.390(3) . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.392(3) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?

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
C12 O1 C1 121.51(14) . . ?
C7 O2 C8 116.41(13) . . ?
C8 O4 C13 114.08(13) . . ?
C6 C1 O1 121.40(16) . . ?
C6 C1 C2 122.12(17) . . ?
O1 C1 C2 116.48(16) . . ?
C1 C2 C3 118.03(17) . . ?
C1 C2 H2A 121.0 . . ?
C3 C2 H2A 121.0 . . ?
C4 C3 C2 121.30(17) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C5 C4 C3 120.04(17) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 119.73(17) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 118.78(16) . . ?
C1 C6 C7 117.66(16) . . ?
C5 C6 C7 123.53(16) . . ?
C11 C7 O2 124.90(16) . . ?
C11 C7 C6 121.19(16) . . ?
O2 C7 C6 113.90(15) . . ?
O4 C8 O2 110.60(14) . . ?
O4 C8 C9 107.35(14) . . ?
O2 C8 C9 111.17(13) . . ?
O4 C8 H8A 109.2 . . ?
O2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C8 C9 C10 111.97(14) . . ?
C8 C9 Br1 106.63(12) . . ?
C10 C9 Br1 110.66(12) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
Br1 C9 H9A 109.2 . . ?
C11 C10 C17 115.07(14) . . ?
C11 C10 C9 108.09(14) . . ?
C17 C10 C9 111.77(14) . . ?
C11 C10 H10A 107.2 . . ?
C17 C10 H10A 107.2 . . ?
C9 C10 H10A 107.2 . . ?
C7 C11 C12 119.60(16) . . ?
C7 C11 C10 122.41(15) . . ?
C12 C11 C10 117.90(15) . . ?
O3 C12 O1 116.85(15) . . ?
O3 C12 C11 124.56(16) . . ?
O1 C12 C11 118.59(15) . . ?
O4 C13 C14 107.70(14) . . ?
O4 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O4 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 113.86(15) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 114.91(16) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 Br2 112.66(13) . . ?
C15 C16 H16A 109.1 . . ?
Br2 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
Br2 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C22 118.90(17) . . ?
C18 C17 C10 118.99(16) . . ?
C22 C17 C10 122.11(16) . . ?
C17 C18 C19 120.50(18) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 120.47(19) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C19 C20 C21 119.40(18) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.43(18) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C17 C22 C21 120.30(18) . . ?
C17 C22 H22A 119.9 . . ?
C21 C22 H22A 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
C12 O1 C1 C6 1.5(2) . . . . ?
C12 O1 C1 C2 -179.45(16) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
O1 C1 C2 C3 -179.07(16) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
O1 C1 C6 C5 178.61(15) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
O1 C1 C6 C7 0.4(2) . . . . ?
C2 C1 C6 C7 -178.52(16) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C7 178.27(17) . . . . ?
C8 O2 C7 C11 8.9(2) . . . . ?
C8 O2 C7 C6 -172.13(14) . . . . ?
C1 C6 C7 C11 -1.7(3) . . . . ?
C5 C6 C7 C11 -179.80(16) . . . . ?
C1 C6 C7 O2 179.30(15) . . . . ?
C5 C6 C7 O2 1.2(2) . . . . ?
C13 O4 C8 O2 81.67(17) . . . . ?
C13 O4 C8 C9 -156.88(14) . . . . ?
C7 O2 C8 O4 79.95(17) . . . . ?
C7 O2 C8 C9 -39.21(19) . . . . ?
O4 C8 C9 C10 -62.40(17) . . . . ?
O2 C8 C9 C10 58.69(18) . . . . ?
O4 C8 C9 Br1 176.43(11) . . . . ?
O2 C8 C9 Br1 -62.48(15) . . . . ?
C8 C9 C10 C11 -44.89(18) . . . . ?
Br1 C9 C10 C11 73.92(15) . . . . ?
C8 C9 C10 C17 82.72(18) . . . . ?
Br1 C9 C10 C17 -158.47(12) . . . . ?
O2 C7 C11 C12 179.91(15) . . . . ?
C6 C7 C11 C12 1.0(3) . . . . ?
O2 C7 C11 C10 3.4(3) . . . . ?
C6 C7 C11 C10 -175.51(15) . . . . ?
C17 C10 C11 C7 -110.13(18) . . . . ?
C9 C10 C11 C7 15.6(2) . . . . ?
C17 C10 C11 C12 73.3(2) . . . . ?
C9 C10 C11 C12 -161.04(14) . . . . ?
C1 O1 C12 O3 178.26(15) . . . . ?
C1 O1 C12 C11 -2.2(2) . . . . ?
C7 C11 C12 O3 -179.60(17) . . . . ?
C10 C11 C12 O3 -2.9(3) . . . . ?
C7 C11 C12 O1 0.9(2) . . . . ?
C10 C11 C12 O1 177.61(15) . . . . ?
C8 O4 C13 C14 171.03(14) . . . . ?
O4 C13 C14 C15 -47.3(2) . . . . ?
C13 C14 C15 C16 -46.9(2) . . . . ?
C14 C15 C16 Br2 -64.84(18) . . . . ?
C11 C10 C17 C18 -168.55(16) . . . . ?
C9 C10 C17 C18 67.7(2) . . . . ?
C11 C10 C17 C22 10.7(2) . . . . ?
C9 C10 C17 C22 -113.06(18) . . . . ?
C22 C17 C18 C19 0.5(3) . . . . ?
C10 C17 C18 C19 179.79(17) . . . . ?
C17 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C10 C17 C22 C21 -178.87(17) . . . . ?
C20 C21 C22 C17 -0.9(3) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.086

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   P2(1)/n
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_VS214
_database_code_depnum_ccdc_archive 'CCDC 2376165'
loop_
_audit_author_name
_audit_author_address
'Ding-Yah Yang'
;Tunghai University
Taiwan
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H18 O3'
_chemical_formula_sum            'C28 H18 O3'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150(2)
_chemical_formula_weight         402.42

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'

_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                   9.8884(5)
_cell_length_b                   10.0147(5)
_cell_length_c                   12.1140(7)
_cell_angle_alpha                100.494(2)
_cell_angle_beta                 105.227(2)
_cell_angle_gamma                115.046(2)
_cell_volume                     987.89(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.969
_cell_measurement_theta_max      27.894
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19093
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.137
_diffrn_reflns_theta_max         27.895
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4693
_reflns_number_gt                4069
_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       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_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)+(0.0666P)²+0.6011P] 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         4693
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1377
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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_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
O1 O -0.04542(12) 0.69019(13) 0.19038(9) 0.0252(2) Uani 1 1 d . . . . .
O2 O 0.39913(12) 0.71995(12) 0.30493(9) 0.0230(2) Uani 1 1 d . . . . .
O3 O -0.06943(13) 0.66942(13) 0.36332(10) 0.0272(2) Uani 1 1 d . . . . .
C1 C 0.03672(17) 0.69905(17) 0.11383(13) 0.0225(3) Uani 1 1 d . . . . .
C2 C -0.03811(19) 0.69622(19) -0.00132(14) 0.0283(3) Uani 1 1 d . . . . .
H2A H -0.139325 0.692919 -0.023962 0.034 Uiso 1 1 calc R U . . .
C3 C 0.0376(2) 0.6983(2) -0.08260(14) 0.0304(3) Uani 1 1 d . . . . .
H3A H -0.011937 0.696890 -0.161777 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1862(2) 0.70249(19) -0.04964(14) 0.0294(3) Uani 1 1 d . . . . .
H4A H 0.235951 0.702156 -0.106871 0.035 Uiso 1 1 calc R U . . .
C5 C 0.26091(18) 0.70710(18) 0.06556(14) 0.0260(3) Uani 1 1 d . . . . .
H5A H 0.362266 0.710698 0.087943 0.031 Uiso 1 1 calc R U . . .
C6 C 0.18664(17) 0.70644(16) 0.14934(12) 0.0210(3) Uani 1 1 d . . . . .
C7 C 0.25684(16) 0.71571(16) 0.27273(13) 0.0206(3) Uani 1 1 d . . . . .
C8 C 0.43868(17) 0.67096(17) 0.41140(13) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.556669 0.706164 0.441035 0.026 Uiso 1 1 calc R U . . .
C9 C 0.40945(18) 0.75383(17) 0.51049(13) 0.0239(3) Uani 1 1 d . . . . .
H9A H 0.480353 0.789635 0.592717 0.029 Uiso 1 1 calc R U . . .
C10 C 0.28246(17) 0.77741(16) 0.48269(13) 0.0218(3) Uani 1 1 d . . . . .
C11 C 0.18524(17) 0.72833(16) 0.35326(12) 0.0209(3) Uani 1 1 d . . . . .
C12 C 0.01916(17) 0.69451(16) 0.30839(13) 0.0215(3) Uani 1 1 d . . . . .
C13 C 0.34740(16) 0.49336(17) 0.37058(12) 0.0209(3) Uani 1 1 d . . . . .
C14 C 0.37614(16) 0.40642(17) 0.28058(13) 0.0221(3) Uani 1 1 d . . . . .
C15 C 0.49042(18) 0.47876(19) 0.22978(14) 0.0276(3) Uani 1 1 d . . . . .
H15A H 0.551456 0.589666 0.255616 0.033 Uiso 1 1 calc R U . . .
C16 C 0.5139(2) 0.3906(2) 0.14389(15) 0.0337(4) Uani 1 1 d . . . . .
H16A H 0.591370 0.441098 0.111303 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4245(2) 0.2265(2) 0.10361(15) 0.0349(4) Uani 1 1 d . . . . .
H17A H 0.441628 0.166939 0.043791 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3130(2) 0.15181(19) 0.14985(15) 0.0309(3) Uani 1 1 d . . . . .
H18A H 0.252554 0.040745 0.121580 0.037 Uiso 1 1 calc R U . . .
C19 C 0.28681(17) 0.23962(18) 0.24020(13) 0.0245(3) Uani 1 1 d . . . . .
C20 C 0.17487(18) 0.16455(18) 0.29158(14) 0.0276(3) Uani 1 1 d . . . . .
H20A H 0.114524 0.053533 0.264574 0.033 Uiso 1 1 calc R U . . .
C21 C 0.15270(18) 0.25019(19) 0.37970(14) 0.0275(3) Uani 1 1 d . . . . .
H21A H 0.078707 0.198372 0.414492 0.033 Uiso 1 1 calc R U . . .
C22 C 0.23939(17) 0.41536(18) 0.41918(13) 0.0240(3) Uani 1 1 d . . . . .
H22A H 0.222757 0.473480 0.480322 0.029 Uiso 1 1 calc R U . . .
C23 C 0.25865(17) 0.87355(16) 0.57647(13) 0.0222(3) Uani 1 1 d . . . . .
C24 C 0.2916(2) 0.86392(18) 0.69295(14) 0.0286(3) Uani 1 1 d . . . . .
H24A H 0.319238 0.787991 0.710461 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2842(2) 0.96428(19) 0.78341(14) 0.0321(3) Uani 1 1 d . . . . .
H25A H 0.307637 0.957079 0.862637 0.039 Uiso 1 1 calc R U . . .
C26 C 0.24294(19) 1.07524(18) 0.75939(14) 0.0295(3) Uani 1 1 d . . . . .
H26A H 0.239629 1.144785 0.822070 0.035 Uiso 1 1 calc R U . . .
C27 C 0.20657(18) 1.08383(17) 0.64318(14) 0.0263(3) Uani 1 1 d . . . . .
H27A H 0.176293 1.158167 0.625562 0.032 Uiso 1 1 calc R U . . .
C28 C 0.21447(17) 0.98377(17) 0.55276(13) 0.0230(3) Uani 1 1 d . . . . .
H28A H 0.189408 0.990296 0.473345 0.028 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
O1 C1 1.3756(17) . ?
O1 C12 1.3884(17) . ?
O2 C7 1.3375(16) . ?
O2 C8 1.4783(16) . ?
O3 C12 1.2058(17) . ?
C1 C2 1.386(2) . ?
C1 C6 1.3961(19) . ?
C2 C3 1.383(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.398(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4403(19) . ?
C7 C11 1.3648(19) . ?
C8 C9 1.495(2) . ?
C8 C13 1.519(2) . ?
C8 H8A 1.0000 . ?
C9 C10 1.343(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.4668(19) . ?
C10 C23 1.4856(19) . ?
C11 C12 1.4492(19) . ?
C13 C22 1.374(2) . ?
C13 C14 1.433(2) . ?
C14 C15 1.419(2) . ?
C14 C19 1.427(2) . ?
C15 C16 1.371(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.404(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.367(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.424(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.416(2) . ?
C20 C21 1.368(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.413(2) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.393(2) . ?
C23 C28 1.3964(19) . ?
C24 C25 1.385(2) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.387(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(2) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?

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
C1 O1 C12 121.83(11) . . ?
C7 O2 C8 114.69(10) . . ?
O1 C1 C2 116.92(13) . . ?
O1 C1 C6 121.57(12) . . ?
C2 C1 C6 121.49(13) . . ?
C3 C2 C1 118.61(14) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C2 C3 C4 120.78(14) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C5 C4 C3 120.32(14) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 119.67(14) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C5 119.11(13) . . ?
C1 C6 C7 116.94(12) . . ?
C5 C6 C7 123.93(13) . . ?
O2 C7 C11 122.37(12) . . ?
O2 C7 C6 116.32(12) . . ?
C11 C7 C6 121.20(12) . . ?
O2 C8 C9 108.94(11) . . ?
O2 C8 C13 108.67(11) . . ?
C9 C8 C13 116.08(12) . . ?
O2 C8 H8A 107.6 . . ?
C9 C8 H8A 107.6 . . ?
C13 C8 H8A 107.6 . . ?
C10 C9 C8 119.68(13) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C9 C10 C11 116.83(13) . . ?
C9 C10 C23 121.41(13) . . ?
C11 C10 C23 120.89(12) . . ?
C7 C11 C12 119.31(12) . . ?
C7 C11 C10 117.64(12) . . ?
C12 C11 C10 123.04(12) . . ?
O3 C12 O1 116.32(12) . . ?
O3 C12 C11 126.51(13) . . ?
O1 C12 C11 117.17(12) . . ?
C22 C13 C14 119.72(13) . . ?
C22 C13 C8 121.17(13) . . ?
C14 C13 C8 119.11(12) . . ?
C15 C14 C19 118.21(13) . . ?
C15 C14 C13 122.95(14) . . ?
C19 C14 C13 118.84(13) . . ?
C16 C15 C14 120.86(15) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.68(15) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C18 C17 C16 120.48(15) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.35(15) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 121.26(14) . . ?
C20 C19 C14 119.32(14) . . ?
C18 C19 C14 119.41(14) . . ?
C21 C20 C19 120.71(14) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.28(14) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C13 C22 C21 121.09(14) . . ?
C13 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C28 118.43(13) . . ?
C24 C23 C10 120.61(13) . . ?
C28 C23 C10 120.79(12) . . ?
C25 C24 C23 120.46(14) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.61(14) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C27 C26 C25 119.49(14) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C28 119.89(14) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C23 121.09(13) . . ?
C27 C28 H28A 119.5 . . ?
C23 C28 H28A 119.5 . . ?

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
C12 O1 C1 C2 -178.97(13) . . . . ?
C12 O1 C1 C6 2.7(2) . . . . ?
O1 C1 C2 C3 -177.34(14) . . . . ?
C6 C1 C2 C3 1.0(2) . . . . ?
C1 C2 C3 C4 0.3(2) . . . . ?
C2 C3 C4 C5 -1.0(2) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
O1 C1 C6 C5 176.70(13) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
O1 C1 C6 C7 -4.3(2) . . . . ?
C2 C1 C6 C7 177.37(13) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 -178.06(14) . . . . ?
C8 O2 C7 C11 25.29(19) . . . . ?
C8 O2 C7 C6 -158.33(12) . . . . ?
C1 C6 C7 O2 178.87(12) . . . . ?
C5 C6 C7 O2 -2.2(2) . . . . ?
C1 C6 C7 C11 -4.7(2) . . . . ?
C5 C6 C7 C11 174.20(14) . . . . ?
C7 O2 C8 C9 -48.18(15) . . . . ?
C7 O2 C8 C13 79.16(14) . . . . ?
O2 C8 C9 C10 37.99(18) . . . . ?
C13 C8 C9 C10 -85.02(17) . . . . ?
C8 C9 C10 C11 -4.1(2) . . . . ?
C8 C9 C10 C23 -173.46(13) . . . . ?
O2 C7 C11 C12 -168.83(12) . . . . ?
C6 C7 C11 C12 15.0(2) . . . . ?
O2 C7 C11 C10 11.7(2) . . . . ?
C6 C7 C11 C10 -164.55(13) . . . . ?
C9 C10 C11 C7 -22.7(2) . . . . ?
C23 C10 C11 C7 146.77(14) . . . . ?
C9 C10 C11 C12 157.84(14) . . . . ?
C23 C10 C11 C12 -32.7(2) . . . . ?
C1 O1 C12 O3 -172.45(13) . . . . ?
C1 O1 C12 C11 7.49(19) . . . . ?
C7 C11 C12 O3 163.76(15) . . . . ?
C10 C11 C12 O3 -16.8(2) . . . . ?
C7 C11 C12 O1 -16.2(2) . . . . ?
C10 C11 C12 O1 163.30(13) . . . . ?
O2 C8 C13 C22 -120.40(13) . . . . ?
C9 C8 C13 C22 2.75(18) . . . . ?
O2 C8 C13 C14 60.19(15) . . . . ?
C9 C8 C13 C14 -176.66(11) . . . . ?
C22 C13 C14 C15 -177.44(13) . . . . ?
C8 C13 C14 C15 2.0(2) . . . . ?
C22 C13 C14 C19 2.27(19) . . . . ?
C8 C13 C14 C19 -178.30(12) . . . . ?
C19 C14 C15 C16 0.2(2) . . . . ?
C13 C14 C15 C16 179.94(14) . . . . ?
C14 C15 C16 C17 0.4(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C16 C17 C18 C19 -0.4(2) . . . . ?
C17 C18 C19 C20 -178.35(15) . . . . ?
C17 C18 C19 C14 1.1(2) . . . . ?
C15 C14 C19 C20 178.48(13) . . . . ?
C13 C14 C19 C20 -1.25(19) . . . . ?
C15 C14 C19 C18 -0.9(2) . . . . ?
C13 C14 C19 C18 179.33(12) . . . . ?
C18 C19 C20 C21 178.95(14) . . . . ?
C14 C19 C20 C21 -0.5(2) . . . . ?
C19 C20 C21 C22 1.2(2) . . . . ?
C14 C13 C22 C21 -1.6(2) . . . . ?
C8 C13 C22 C21 178.97(12) . . . . ?
C20 C21 C22 C13 -0.1(2) . . . . ?
C9 C10 C23 C24 -39.6(2) . . . . ?
C11 C10 C23 C24 151.47(14) . . . . ?
C9 C10 C23 C28 135.63(15) . . . . ?
C11 C10 C23 C28 -33.3(2) . . . . ?
C28 C23 C24 C25 -1.5(2) . . . . ?
C10 C23 C24 C25 173.77(15) . . . . ?
C23 C24 C25 C26 0.4(3) . . . . ?
C24 C25 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 -1.1(2) . . . . ?
C26 C27 C28 C23 0.0(2) . . . . ?
C24 C23 C28 C27 1.3(2) . . . . ?
C10 C23 C28 C27 -173.98(13) . . . . ?

_refine_diff_density_max         1.252
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.054

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

