# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_mo_181152lt_0m_a_pl
_database_code_depnum_ccdc_archive 'CCDC 1938168'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H28 O7'
_chemical_formula_weight         464.49

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   15.2055(18)
_cell_length_b                   17.986(2)
_cell_length_c                   8.4082(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2299.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3270
_cell_measurement_theta_min      2.2648
_cell_measurement_theta_max      20.6070

_exptl_crystal_description       tabullar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            24767
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.754
_diffrn_reflns_theta_max         26.510
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4680
_reflns_number_gt                3505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.868
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_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+3.5599P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -2(2)
_chemical_absolute_configuration RM
_refine_ls_number_reflns         4680
_refine_ls_number_parameters     315
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1476
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
C1 C 0.0295(4) 0.3611(3) 0.7749(7) 0.0259(14) Uani 1 1 d . . . . .
C2 C 0.0530(4) 0.3803(4) 0.9307(7) 0.0256(14) Uani 1 1 d . . . . .
C3 C 0.1276(4) 0.4215(4) 0.9576(7) 0.0256(14) Uani 1 1 d . . . . .
H3 H 0.1438 0.4342 1.0633 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1796(3) 0.4448(3) 0.8307(7) 0.0178(12) Uani 1 1 d . . . . .
C5 C 0.2635(3) 0.4893(3) 0.8507(7) 0.0157(12) Uani 1 1 d . . . . .
H5 H 0.2822 0.4878 0.9647 0.019 Uiso 1 1 calc R U . . .
C6 C 0.3354(3) 0.4572(3) 0.7479(7) 0.0149(11) Uani 1 1 d . . . . .
C7 C 0.4213(3) 0.4464(3) 0.8022(7) 0.0166(11) Uani 1 1 d . . . . .
H7 H 0.4359 0.4585 0.9089 0.020 Uiso 1 1 calc R U . . .
C8 C 0.4853(3) 0.4183(3) 0.7016(6) 0.0164(12) Uani 1 1 d . . . . .
C9 C 0.4637(3) 0.4029(3) 0.5429(7) 0.0172(12) Uani 1 1 d . . . . .
C10 C 0.3785(3) 0.4135(3) 0.4883(7) 0.0176(12) Uani 1 1 d . . . . .
H10 H 0.3642 0.4027 0.3808 0.021 Uiso 1 1 calc R U . . .
C11 C 0.3138(3) 0.4399(3) 0.5919(6) 0.0171(12) Uani 1 1 d . . . . .
C12 C 0.2179(4) 0.4526(3) 0.5430(7) 0.0199(12) Uani 1 1 d . . . . .
C13 C 0.1575(4) 0.4254(3) 0.6768(7) 0.0216(13) Uani 1 1 d . . . . .
C14 C 0.0810(4) 0.3845(3) 0.6485(7) 0.0237(13) Uani 1 1 d . . . . .
H14 H 0.0644 0.3727 0.5426 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2006(4) 0.5342(3) 0.5154(7) 0.0212(12) Uani 1 1 d . . . . .
H15A H 0.1380 0.5396 0.4850 0.025 Uiso 1 1 calc R U . . .
H15B H 0.2362 0.5499 0.4227 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2187(3) 0.5886(3) 0.6497(6) 0.0173(12) Uani 1 1 d . . . . .
C17 C 0.2062(3) 0.6640(3) 0.6142(7) 0.0170(11) Uani 1 1 d . . . . .
H17 H 0.1870 0.6777 0.5108 0.020 Uiso 1 1 calc R U . . .
C18 C 0.2213(3) 0.7190(3) 0.7263(7) 0.0167(12) Uani 1 1 d . . . . .
C19 C 0.2509(3) 0.6983(3) 0.8797(7) 0.0169(12) Uani 1 1 d . . . . .
C20 C 0.2631(3) 0.6252(3) 0.9143(7) 0.0169(12) Uani 1 1 d . . . . .
H20 H 0.2828 0.6117 1.0176 0.020 Uiso 1 1 calc R U . . .
C21 C 0.2476(3) 0.5695(3) 0.8016(6) 0.0150(11) Uani 1 1 d . . . . .
C22 C -0.0584(4) 0.2847(4) 0.6114(9) 0.0347(16) Uani 1 1 d . . . . .
H22A H -0.0778 0.3236 0.5376 0.052 Uiso 1 1 calc R U . . .
H22B H -0.1041 0.2465 0.6200 0.052 Uiso 1 1 calc R U . . .
H22C H -0.0040 0.2622 0.5718 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0129(6) 0.3809(7) 1.2051(8) 0.077(3) Uani 1 1 d . . . . .
H23A H 0.0681 0.3597 1.2447 0.115 Uiso 1 1 calc R U . . .
H23B H -0.0357 0.3654 1.2742 0.115 Uiso 1 1 calc R U . . .
H23C H 0.0171 0.4353 1.2050 0.115 Uiso 1 1 calc R U . . .
C24 C 0.5827(4) 0.3857(3) 0.9109(7) 0.0242(13) Uani 1 1 d . . . . .
H24A H 0.5790 0.4312 0.9747 0.036 Uiso 1 1 calc R U . . .
H24B H 0.6406 0.3629 0.9253 0.036 Uiso 1 1 calc R U . . .
H24C H 0.5369 0.3509 0.9452 0.036 Uiso 1 1 calc R U . . .
C25 C 0.5133(4) 0.3563(4) 0.2912(7) 0.0288(14) Uani 1 1 d . . . . .
H25A H 0.4678 0.3178 0.2873 0.043 Uiso 1 1 calc R U . . .
H25B H 0.5670 0.3378 0.2403 0.043 Uiso 1 1 calc R U . . .
H25C H 0.4926 0.4007 0.2349 0.043 Uiso 1 1 calc R U . . .
C26 C 0.1767(4) 0.8149(3) 0.5492(7) 0.0275(14) Uani 1 1 d . . . . .
H26A H 0.2203 0.8025 0.4677 0.041 Uiso 1 1 calc R U . . .
H26B H 0.1660 0.8686 0.5486 0.041 Uiso 1 1 calc R U . . .
H26C H 0.1217 0.7886 0.5267 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2894(4) 0.7347(3) 1.1425(7) 0.0254(14) Uani 1 1 d . . . . .
H27A H 0.2433 0.7031 1.1881 0.038 Uiso 1 1 calc R U . . .
H27B H 0.2968 0.7792 1.2085 0.038 Uiso 1 1 calc R U . . .
H27C H 0.3448 0.7070 1.1390 0.038 Uiso 1 1 calc R U . . .
O1 O -0.0432(3) 0.3160(3) 0.7610(5) 0.0347(11) Uani 1 1 d . . . . .
O2 O -0.0029(3) 0.3550(3) 1.0460(5) 0.0431(13) Uani 1 1 d . . . . .
O3 O 0.5701(2) 0.4036(2) 0.7461(5) 0.0228(9) Uani 1 1 d . . . . .
O4 O 0.5317(2) 0.3749(2) 0.4544(4) 0.0208(9) Uani 1 1 d . . . . .
O5 O 0.2090(3) 0.7930(2) 0.7023(5) 0.0215(9) Uani 1 1 d . . . . .
O6 O 0.2647(3) 0.7564(2) 0.9833(4) 0.0218(9) Uani 1 1 d . . . . .
O7 O 0.1992(3) 0.4171(2) 0.3965(5) 0.0232(9) Uani 1 1 d . . . . .
H7A H 0.2140 0.3722 0.4018 0.035 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
C1 O1 1.377(7) . ?
C1 C14 1.386(8) . ?
C1 C2 1.401(8) . ?
C2 O2 1.367(7) . ?
C2 C3 1.374(8) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9500 . ?
C4 C13 1.381(8) . ?
C4 C5 1.515(7) . ?
C5 C6 1.509(7) . ?
C5 C21 1.519(7) . ?
C5 H5 1.0000 . ?
C6 C11 1.388(8) . ?
C6 C7 1.397(7) . ?
C7 C8 1.385(8) . ?
C7 H7 0.9500 . ?
C8 O3 1.368(6) . ?
C8 C9 1.401(8) . ?
C9 O4 1.370(6) . ?
C9 C10 1.387(7) . ?
C10 C11 1.397(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.532(7) . ?
C12 O7 1.417(7) . ?
C12 C15 1.510(8) . ?
C12 C13 1.533(8) . ?
C13 C14 1.396(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.519(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.394(8) . ?
C16 C17 1.400(8) . ?
C17 C18 1.386(8) . ?
C17 H17 0.9500 . ?
C18 O5 1.359(6) . ?
C18 C19 1.415(8) . ?
C19 C20 1.359(8) . ?
C19 O6 1.377(6) . ?
C20 C21 1.400(7) . ?
C20 H20 0.9500 . ?
C22 O1 1.396(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O2 1.437(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O3 1.435(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O4 1.440(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O5 1.433(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O6 1.444(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O7 H7A 0.8400 . ?

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
O1 C1 C14 124.7(5) . . ?
O1 C1 C2 115.4(5) . . ?
C14 C1 C2 119.8(5) . . ?
O2 C2 C3 125.2(6) . . ?
O2 C2 C1 115.0(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C13 C4 C3 120.2(5) . . ?
C13 C4 C5 116.3(5) . . ?
C3 C4 C5 123.5(5) . . ?
C6 C5 C4 110.1(4) . . ?
C6 C5 C21 108.9(4) . . ?
C4 C5 C21 109.7(4) . . ?
C6 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
C21 C5 H5 109.4 . . ?
C11 C6 C7 119.9(5) . . ?
C11 C6 C5 117.1(5) . . ?
C7 C6 C5 122.9(5) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 C7 124.4(5) . . ?
O3 C8 C9 116.3(5) . . ?
C7 C8 C9 119.3(5) . . ?
O4 C9 C10 125.1(5) . . ?
O4 C9 C8 114.4(5) . . ?
C10 C9 C8 120.5(5) . . ?
C9 C10 C11 119.8(5) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 119.9(5) . . ?
C6 C11 C12 116.4(5) . . ?
C10 C11 C12 123.6(5) . . ?
O7 C12 C15 105.6(4) . . ?
O7 C12 C11 110.9(4) . . ?
C15 C12 C11 110.6(5) . . ?
O7 C12 C13 112.0(4) . . ?
C15 C12 C13 108.6(5) . . ?
C11 C12 C13 109.1(5) . . ?
C4 C13 C14 119.7(5) . . ?
C4 C13 C12 117.4(5) . . ?
C14 C13 C12 122.8(5) . . ?
C1 C14 C13 120.1(5) . . ?
C1 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 C16 118.7(5) . . ?
C12 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
C12 C15 H15B 107.6 . . ?
C16 C15 H15B 107.6 . . ?
H15A C15 H15B 107.1 . . ?
C21 C16 C17 118.5(5) . . ?
C21 C16 C15 125.4(5) . . ?
C17 C16 C15 116.1(5) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
O5 C18 C17 125.1(5) . . ?
O5 C18 C19 115.9(5) . . ?
C17 C18 C19 119.0(5) . . ?
C20 C19 O6 125.3(5) . . ?
C20 C19 C18 119.5(5) . . ?
O6 C19 C18 115.2(5) . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 119.8(5) . . ?
C16 C21 C5 122.3(5) . . ?
C20 C21 C5 118.0(5) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C1 O1 C22 116.5(5) . . ?
C2 O2 C23 116.6(5) . . ?
C8 O3 C24 115.6(4) . . ?
C9 O4 C25 117.2(4) . . ?
C18 O5 C26 116.8(4) . . ?
C19 O6 C27 114.9(4) . . ?
C12 O7 H7A 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
O1 C1 C2 O2 -3.8(8) . . . . ?
C14 C1 C2 O2 179.4(6) . . . . ?
O1 C1 C2 C3 176.1(6) . . . . ?
C14 C1 C2 C3 -0.7(10) . . . . ?
O2 C2 C3 C4 -179.6(6) . . . . ?
C1 C2 C3 C4 0.5(10) . . . . ?
C2 C3 C4 C13 -1.2(9) . . . . ?
C2 C3 C4 C5 -179.0(6) . . . . ?
C13 C4 C5 C6 -43.8(7) . . . . ?
C3 C4 C5 C6 134.2(6) . . . . ?
C13 C4 C5 C21 76.1(6) . . . . ?
C3 C4 C5 C21 -106.0(6) . . . . ?
C4 C5 C6 C11 46.2(6) . . . . ?
C21 C5 C6 C11 -74.1(6) . . . . ?
C4 C5 C6 C7 -135.6(5) . . . . ?
C21 C5 C6 C7 104.1(6) . . . . ?
C11 C6 C7 C8 -0.3(8) . . . . ?
C5 C6 C7 C8 -178.5(5) . . . . ?
C6 C7 C8 O3 -177.7(5) . . . . ?
C6 C7 C8 C9 2.1(8) . . . . ?
O3 C8 C9 O4 0.2(7) . . . . ?
C7 C8 C9 O4 -179.6(5) . . . . ?
O3 C8 C9 C10 177.7(5) . . . . ?
C7 C8 C9 C10 -2.1(8) . . . . ?
O4 C9 C10 C11 177.6(5) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C7 C6 C11 C10 -1.5(8) . . . . ?
C5 C6 C11 C10 176.8(5) . . . . ?
C7 C6 C11 C12 179.3(5) . . . . ?
C5 C6 C11 C12 -2.4(7) . . . . ?
C9 C10 C11 C6 1.4(8) . . . . ?
C9 C10 C11 C12 -179.4(5) . . . . ?
C6 C11 C12 O7 -166.0(5) . . . . ?
C10 C11 C12 O7 14.8(8) . . . . ?
C6 C11 C12 C15 77.1(6) . . . . ?
C10 C11 C12 C15 -102.1(6) . . . . ?
C6 C11 C12 C13 -42.2(6) . . . . ?
C10 C11 C12 C13 138.6(5) . . . . ?
C3 C4 C13 C14 2.2(8) . . . . ?
C5 C4 C13 C14 -179.9(5) . . . . ?
C3 C4 C13 C12 -179.7(5) . . . . ?
C5 C4 C13 C12 -1.7(7) . . . . ?
O7 C12 C13 C4 167.9(5) . . . . ?
C15 C12 C13 C4 -75.9(6) . . . . ?
C11 C12 C13 C4 44.7(7) . . . . ?
O7 C12 C13 C14 -14.0(8) . . . . ?
C15 C12 C13 C14 102.2(6) . . . . ?
C11 C12 C13 C14 -137.2(6) . . . . ?
O1 C1 C14 C13 -174.9(6) . . . . ?
C2 C1 C14 C13 1.7(9) . . . . ?
C4 C13 C14 C1 -2.4(9) . . . . ?
C12 C13 C14 C1 179.5(5) . . . . ?
O7 C12 C15 C16 -177.3(4) . . . . ?
C11 C12 C15 C16 -57.2(7) . . . . ?
C13 C12 C15 C16 62.5(6) . . . . ?
C12 C15 C16 C21 -2.5(8) . . . . ?
C12 C15 C16 C17 176.5(5) . . . . ?
C21 C16 C17 C18 -0.4(8) . . . . ?
C15 C16 C17 C18 -179.4(5) . . . . ?
C16 C17 C18 O5 -178.6(5) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
O5 C18 C19 C20 178.8(5) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
O5 C18 C19 O6 -1.0(7) . . . . ?
C17 C18 C19 O6 179.6(4) . . . . ?
O6 C19 C20 C21 -180.0(5) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C17 C16 C21 C20 0.1(7) . . . . ?
C15 C16 C21 C20 179.0(5) . . . . ?
C17 C16 C21 C5 -179.6(5) . . . . ?
C15 C16 C21 C5 -0.7(8) . . . . ?
C19 C20 C21 C16 -0.1(7) . . . . ?
C19 C20 C21 C5 179.7(5) . . . . ?
C6 C5 C21 C16 62.1(6) . . . . ?
C4 C5 C21 C16 -58.4(6) . . . . ?
C6 C5 C21 C20 -117.7(5) . . . . ?
C4 C5 C21 C20 121.8(5) . . . . ?
C14 C1 O1 C22 8.3(9) . . . . ?
C2 C1 O1 C22 -168.4(6) . . . . ?
C3 C2 O2 C23 7.4(10) . . . . ?
C1 C2 O2 C23 -172.7(8) . . . . ?
C7 C8 O3 C24 27.7(8) . . . . ?
C9 C8 O3 C24 -152.1(5) . . . . ?
C10 C9 O4 C25 1.2(8) . . . . ?
C8 C9 O4 C25 178.6(5) . . . . ?
C17 C18 O5 C26 1.0(7) . . . . ?
C19 C18 O5 C26 -178.3(5) . . . . ?
C20 C19 O6 C27 -3.6(7) . . . . ?
C18 C19 O6 C27 176.2(4) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.059

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_mo_190140_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1938169'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2019-07-03 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 F2 O6'
_chemical_formula_weight         454.41

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'
F F 0.0171 0.0103 '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                   11.9481(8)
_cell_length_b                   15.6973(9)
_cell_length_c                   12.0408(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.052(3)
_cell_angle_gamma                90
_cell_volume                     2107.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5257
_cell_measurement_theta_min      2.2289
_cell_measurement_theta_max      26.2065

_exptl_crystal_description       tabullar
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.113
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6846
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            29528
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.826
_diffrn_reflns_theta_max         26.446
_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             4328
_reflns_number_gt                2955
_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 V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_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)+(0.0448P)²+0.5575P] 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         4328
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
F1 F 0.70587(13) 0.44094(8) -0.01467(11) 0.0712(4) Uani 1 1 d . . . . .
F2 F 0.61668(10) 0.29707(8) -0.12939(9) 0.0565(3) Uani 1 1 d . . . . .
O1 O 0.57943(13) -0.16823(9) -0.01526(12) 0.0565(4) Uani 1 1 d . . . . .
O2 O 1.17155(11) 0.12861(9) 0.59705(10) 0.0497(4) Uani 1 1 d . . . . .
O3 O 1.31141(11) 0.12237(9) 0.47803(11) 0.0501(4) Uani 1 1 d . . . . .
O4 O 0.86718(13) 0.04214(10) -0.07701(11) 0.0548(4) Uani 1 1 d . . . . .
O5 O 1.02701(13) 0.15512(10) 0.04405(11) 0.0574(4) Uani 1 1 d . . . . .
O6 O 0.51640(12) -0.10519(9) 0.15075(12) 0.0521(4) Uani 1 1 d . . . . .
C1 C 0.6023(2) -0.19928(14) -0.11553(18) 0.0686(7) Uani 1 1 d . . . . .
H8 H 0.5852 -0.1554 -0.1749 0.103 Uiso 1 1 calc R U . . .
H1 H 0.5522 -0.2478 -0.1477 0.103 Uiso 1 1 calc R U . . .
H9 H 0.6850 -0.2157 -0.0920 0.103 Uiso 1 1 calc R U . . .
C2 C 0.63847(16) -0.09620(12) 0.03726(15) 0.0396(4) Uani 1 1 d . . . . .
C3 C 0.72684(16) -0.05658(12) 0.00891(15) 0.0378(4) Uani 1 1 d . . . . .
H14 H 0.7489 -0.0787 -0.0519 0.045 Uiso 1 1 calc R U . . .
C4 C 0.78479(15) 0.01670(11) 0.06964(14) 0.0331(4) Uani 1 1 d . . . . .
C5 C 0.75202(14) 0.04990(11) 0.16113(14) 0.0318(4) Uani 1 1 d . . . . .
C6 C 0.80877(14) 0.12819(11) 0.23275(14) 0.0317(4) Uani 1 1 d . . . . .
H15 H 0.7760 0.1324 0.2964 0.038 Uiso 1 1 calc R U . . .
C7 C 0.94368(15) 0.11946(11) 0.29434(14) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.99347(15) 0.12391(11) 0.41767(14) 0.0347(4) Uani 1 1 d . . . . .
H18 H 0.9430 0.1267 0.4610 0.042 Uiso 1 1 calc R U . . .
C9 C 1.11595(16) 0.12433(11) 0.47749(15) 0.0367(4) Uani 1 1 d . . . . .
C10 C 1.09835(19) 0.13672(15) 0.66718(16) 0.0549(6) Uani 1 1 d . . . . .
H17 H 1.0479 0.1860 0.6419 0.082 Uiso 1 1 calc R U . . .
H16 H 1.1484 0.1429 0.7494 0.082 Uiso 1 1 calc R U . . .
H2 H 1.0494 0.0868 0.6575 0.082 Uiso 1 1 calc R U . . .
C11 C 1.39178(19) 0.1225(2) 0.4165(2) 0.0791(8) Uani 1 1 d . . . . .
H19 H 1.3789 0.0725 0.3675 0.119 Uiso 1 1 calc R U . . .
H3 H 1.4726 0.1227 0.4726 0.119 Uiso 1 1 calc R U . . .
H20 H 1.3785 0.1724 0.3673 0.119 Uiso 1 1 calc R U . . .
C12 C 1.19223(15) 0.12145(12) 0.41176(15) 0.0368(4) Uani 1 1 d . . . . .
C13 C 1.14368(16) 0.11780(11) 0.28968(15) 0.0378(4) Uani 1 1 d . . . . .
H4 H 1.1942 0.1168 0.2462 0.045 Uiso 1 1 calc R U . . .
C14 C 1.01956(15) 0.11556(11) 0.22993(14) 0.0337(4) Uani 1 1 d . . . . .
C15 C 0.77791(14) 0.21238(11) 0.16431(14) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.82320(16) 0.28817(12) 0.22354(15) 0.0396(4) Uani 1 1 d . . . . .
H7 H 0.8709 0.2867 0.3039 0.048 Uiso 1 1 calc R U . . .
C17 C 0.79867(17) 0.36542(12) 0.16522(18) 0.0455(5) Uani 1 1 d . . . . .
H6 H 0.8282 0.4158 0.2059 0.055 Uiso 1 1 calc R U . . .
C18 C 0.73024(17) 0.36668(12) 0.04663(17) 0.0425(5) Uani 1 1 d . . . . .
C19 C 0.68481(15) 0.29304(12) -0.01226(15) 0.0386(4) Uani 1 1 d . . . . .
C20 C 0.70599(15) 0.21590(12) 0.04487(15) 0.0358(4) Uani 1 1 d . . . . .
H5 H 0.6725 0.1664 0.0039 0.043 Uiso 1 1 calc R U . . .
C21 C 0.87113(16) 0.05675(11) 0.02320(14) 0.0363(4) Uani 1 1 d . . . . .
C22 C 0.97638(16) 0.11558(12) 0.09806(15) 0.0373(4) Uani 1 1 d . . . . .
C23 C 0.60419(15) -0.06225(12) 0.12811(15) 0.0374(4) Uani 1 1 d . . . . .
C24 C 0.47881(19) -0.07442(15) 0.24297(18) 0.0546(6) Uani 1 1 d . . . . .
H11 H 0.5459 -0.0738 0.3168 0.082 Uiso 1 1 calc R U . . .
H12 H 0.4174 -0.1110 0.2502 0.082 Uiso 1 1 calc R U . . .
H10 H 0.4478 -0.0177 0.2241 0.082 Uiso 1 1 calc R U . . .
C25 C 0.66077(15) 0.00992(11) 0.18814(14) 0.0353(4) Uani 1 1 d . . . . .
H13 H 0.6374 0.0323 0.2480 0.042 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
F1 C18 1.354(2) . ?
F2 C19 1.3532(19) . ?
O1 C2 1.362(2) . ?
O1 C1 1.417(2) . ?
O2 C9 1.353(2) . ?
O2 C10 1.423(2) . ?
O3 C12 1.360(2) . ?
O3 C11 1.408(2) . ?
O4 C21 1.212(2) . ?
O5 C22 1.207(2) . ?
O6 C23 1.354(2) . ?
O6 C24 1.424(2) . ?
C1 H8 0.9600 . ?
C1 H1 0.9600 . ?
C1 H9 0.9600 . ?
C2 C3 1.370(2) . ?
C2 C23 1.404(2) . ?
C3 C4 1.405(2) . ?
C3 H14 0.9300 . ?
C4 C5 1.396(2) . ?
C4 C21 1.479(2) . ?
C5 C25 1.394(2) . ?
C5 C6 1.514(2) . ?
C6 C7 1.519(2) . ?
C6 C15 1.531(2) . ?
C6 H15 0.9800 . ?
C7 C8 1.389(2) . ?
C7 C14 1.390(2) . ?
C8 C9 1.380(2) . ?
C8 H18 0.9300 . ?
C9 C12 1.406(2) . ?
C10 H17 0.9600 . ?
C10 H16 0.9600 . ?
C10 H2 0.9600 . ?
C11 H19 0.9600 . ?
C11 H3 0.9600 . ?
C11 H20 0.9600 . ?
C12 C13 1.374(2) . ?
C13 C14 1.397(2) . ?
C13 H4 0.9300 . ?
C14 C22 1.483(2) . ?
C15 C20 1.386(2) . ?
C15 C16 1.393(2) . ?
C16 C17 1.379(3) . ?
C16 H7 0.9300 . ?
C17 C18 1.367(3) . ?
C17 H6 0.9300 . ?
C18 C19 1.363(3) . ?
C19 C20 1.371(3) . ?
C20 H5 0.9300 . ?
C21 C22 1.560(2) . ?
C23 C25 1.383(2) . ?
C24 H11 0.9600 . ?
C24 H12 0.9600 . ?
C24 H10 0.9600 . ?
C25 H13 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
C2 O1 C1 117.06(16) . . ?
C9 O2 C10 117.66(14) . . ?
C12 O3 C11 117.36(15) . . ?
C23 O6 C24 118.18(15) . . ?
O1 C1 H8 109.5 . . ?
O1 C1 H1 109.5 . . ?
H8 C1 H1 109.5 . . ?
O1 C1 H9 109.5 . . ?
H8 C1 H9 109.5 . . ?
H1 C1 H9 109.5 . . ?
O1 C2 C3 125.31(17) . . ?
O1 C2 C23 115.43(16) . . ?
C3 C2 C23 119.25(16) . . ?
C2 C3 C4 121.45(16) . . ?
C2 C3 H14 119.3 . . ?
C4 C3 H14 119.3 . . ?
C5 C4 C3 119.40(16) . . ?
C5 C4 C21 124.84(16) . . ?
C3 C4 C21 115.57(15) . . ?
C25 C5 C4 118.73(16) . . ?
C25 C5 C6 117.40(15) . . ?
C4 C5 C6 123.86(15) . . ?
C5 C6 C7 112.60(14) . . ?
C5 C6 C15 114.97(13) . . ?
C7 C6 C15 110.42(14) . . ?
C5 C6 H15 106.0 . . ?
C7 C6 H15 106.0 . . ?
C15 C6 H15 106.0 . . ?
C8 C7 C14 118.95(15) . . ?
C8 C7 C6 119.29(15) . . ?
C14 C7 C6 121.45(14) . . ?
C9 C8 C7 121.67(16) . . ?
C9 C8 H18 119.2 . . ?
C7 C8 H18 119.2 . . ?
O2 C9 C8 125.38(16) . . ?
O2 C9 C12 115.51(15) . . ?
C8 C9 C12 119.11(15) . . ?
O2 C10 H17 109.5 . . ?
O2 C10 H16 109.5 . . ?
H17 C10 H16 109.5 . . ?
O2 C10 H2 109.5 . . ?
H17 C10 H2 109.5 . . ?
H16 C10 H2 109.5 . . ?
O3 C11 H19 109.5 . . ?
O3 C11 H3 109.5 . . ?
H19 C11 H3 109.5 . . ?
O3 C11 H20 109.5 . . ?
H19 C11 H20 109.5 . . ?
H3 C11 H20 109.5 . . ?
O3 C12 C13 125.38(16) . . ?
O3 C12 C9 115.04(15) . . ?
C13 C12 C9 119.57(16) . . ?
C12 C13 C14 120.94(16) . . ?
C12 C13 H4 119.5 . . ?
C14 C13 H4 119.5 . . ?
C7 C14 C13 119.73(15) . . ?
C7 C14 C22 123.48(15) . . ?
C13 C14 C22 116.63(15) . . ?
C20 C15 C16 118.63(16) . . ?
C20 C15 C6 122.18(15) . . ?
C16 C15 C6 119.19(14) . . ?
C17 C16 C15 121.20(16) . . ?
C17 C16 H7 119.4 . . ?
C15 C16 H7 119.4 . . ?
C18 C17 C16 118.85(18) . . ?
C18 C17 H6 120.6 . . ?
C16 C17 H6 120.6 . . ?
F1 C18 C19 118.62(17) . . ?
F1 C18 C17 120.84(18) . . ?
C19 C18 C17 120.54(17) . . ?
F2 C19 C18 118.73(16) . . ?
F2 C19 C20 119.86(16) . . ?
C18 C19 C20 121.41(16) . . ?
C19 C20 C15 119.33(17) . . ?
C19 C20 H5 120.3 . . ?
C15 C20 H5 120.3 . . ?
O4 C21 C4 120.85(16) . . ?
O4 C21 C22 114.98(16) . . ?
C4 C21 C22 124.08(14) . . ?
O5 C22 C14 121.88(16) . . ?
O5 C22 C21 116.69(15) . . ?
C14 C22 C21 121.13(15) . . ?
O6 C23 C25 124.83(16) . . ?
O6 C23 C2 115.58(16) . . ?
C25 C23 C2 119.58(16) . . ?
O6 C24 H11 109.5 . . ?
O6 C24 H12 109.5 . . ?
H11 C24 H12 109.5 . . ?
O6 C24 H10 109.5 . . ?
H11 C24 H10 109.5 . . ?
H12 C24 H10 109.5 . . ?
C23 C25 C5 121.56(16) . . ?
C23 C25 H13 119.2 . . ?
C5 C25 H13 119.2 . . ?

_refine_diff_density_max         0.150
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.036

_shelxl_version_number           2014/6

