# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1976359'
loop_
_audit_author_name
_audit_author_address
'Rupak saha'
;Indian Institute of Science, Bangalore
India
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'triethyl (2,8-dioxo-4-phenyl-1-oxaspiro[4.5]deca-3,6,9-trien-3-yl)methanetricarboxylate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H24 O9'
_chemical_formula_sum            'C25 H24 O9'
_chemical_formula_weight         468.44

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           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   22.085(7)
_cell_length_b                   9.856(3)
_cell_length_c                   22.387(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4873(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    137886
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      27.6

_exptl_crystal_description       'Needle Shaped'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_exptl_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-III CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137886
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.904
_diffrn_reflns_theta_max         27.632
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5649
_reflns_number_gt                3302
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] 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         5649
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.1068
_refine_ls_wR_factor_ref         0.2903
_refine_ls_wR_factor_gt          0.2705
_refine_ls_goodness_of_fit_ref   1.739
_refine_ls_restrained_S_all      1.739
_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 0.68100(12) 0.6678(3) 0.45206(11) 0.0717(8) Uani 1 1 d . . . . .
O2 O 0.7077(2) 0.4519(5) 0.10865(17) 0.170(2) Uani 1 1 d . . . . .
O3 O 0.68402(12) 0.7992(2) 0.28289(11) 0.0718(8) Uani 1 1 d . . . . .
O4 O 0.66716(13) 0.9175(3) 0.36667(12) 0.0716(8) Uani 1 1 d . . . . .
O5 O 0.61441(12) 0.7798(3) 0.50766(10) 0.0726(8) Uani 1 1 d . . . . .
O6 O 0.56630(13) 0.4862(2) 0.45855(11) 0.0707(8) Uani 1 1 d . . . . .
O7 O 0.50444(11) 0.5566(2) 0.38532(10) 0.0591(7) Uani 1 1 d . . . . .
O8 O 0.50152(11) 0.8083(2) 0.45330(11) 0.0635(7) Uani 1 1 d . . . . .
O9 O 0.53038(12) 0.8837(3) 0.36303(12) 0.0675(7) Uani 1 1 d . . . . .
C1 C 0.7622(3) 0.8073(7) 0.4950(4) 0.167(3) Uani 1 1 d . . . . .
H10 H 0.7813 0.8142 0.4566 0.250 Uiso 1 1 calc R U . . .
H1 H 0.7926 0.8071 0.5257 0.250 Uiso 1 1 calc R U . . .
H11 H 0.7356 0.8833 0.5008 0.250 Uiso 1 1 calc R U . . .
C2 C 0.7272(2) 0.6811(6) 0.4981(2) 0.0995(16) Uani 1 1 d . . . . .
H12 H 0.7549 0.6051 0.4948 0.119 Uiso 1 1 calc R U . . .
H9 H 0.7078 0.6758 0.5369 0.119 Uiso 1 1 calc R U . . .
C3 C 0.62794(17) 0.7237(4) 0.46300(15) 0.0528(9) Uani 1 1 d . . . . .
C4 C 0.58543(14) 0.7000(3) 0.40946(13) 0.0436(8) Uani 1 1 d . . . . .
C5 C 0.62083(14) 0.6977(3) 0.35131(12) 0.0427(8) Uani 1 1 d . . . . .
C6 C 0.62722(14) 0.6059(3) 0.30829(12) 0.0455(8) Uani 1 1 d . . . . .
C7 C 0.66861(16) 0.6645(4) 0.25981(15) 0.0550(9) Uani 1 1 d . . . . .
C8 C 0.63538(18) 0.6856(4) 0.20283(15) 0.0644(10) Uani 1 1 d . . . . .
H3 H 0.6035 0.7472 0.2019 0.077 Uiso 1 1 calc R U . . .
C9 C 0.6498(2) 0.6194(4) 0.15355(16) 0.0801(13) Uani 1 1 d . . . . .
H2 H 0.6276 0.6348 0.1189 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6992(2) 0.5237(5) 0.15223(19) 0.0940(16) Uani 1 1 d . . . . .
C11 C 0.60779(15) 0.4628(3) 0.30346(13) 0.0459(8) Uani 1 1 d . . . . .
C12 C 0.56617(18) 0.4193(4) 0.26139(15) 0.0617(10) Uani 1 1 d . . . . .
H8 H 0.5477 0.4817 0.2361 0.074 Uiso 1 1 calc R U . . .
C13 C 0.5521(2) 0.2827(4) 0.25702(17) 0.0786(12) Uani 1 1 d . . . . .
H4 H 0.5241 0.2533 0.2288 0.094 Uiso 1 1 calc R U . . .
C14 C 0.5793(2) 0.1913(4) 0.2940(2) 0.0872(14) Uani 1 1 d . . . . .
H5 H 0.5703 0.0995 0.2901 0.105 Uiso 1 1 calc R U . . .
C15 C 0.6189(2) 0.2315(4) 0.33595(19) 0.0814(13) Uani 1 1 d . . . . .
H6 H 0.6357 0.1683 0.3619 0.098 Uiso 1 1 calc R U . . .
C16 C 0.6347(2) 0.3678(4) 0.34056(15) 0.0649(11) Uani 1 1 d . . . . .
H7 H 0.6634 0.3951 0.3685 0.078 Uiso 1 1 calc R U . . .
C17 C 0.65829(18) 0.8175(4) 0.33811(16) 0.0572(9) Uani 1 1 d . . . . .
C18 C 0.55189(16) 0.5656(3) 0.42131(14) 0.0502(8) Uani 1 1 d . . . . .
C19 C 0.4623(2) 0.4454(4) 0.3940(2) 0.0842(14) Uani 1 1 d . . . . .
H14 H 0.4649 0.4122 0.4347 0.101 Uiso 1 1 calc R U . . .
H13 H 0.4721 0.3714 0.3671 0.101 Uiso 1 1 calc R U . . .
C20 C 0.4014(2) 0.4952(6) 0.3818(3) 0.1129(19) Uani 1 1 d . . . . .
H17 H 0.3927 0.5706 0.4076 0.169 Uiso 1 1 calc R U . . .
H16 H 0.3726 0.4240 0.3890 0.169 Uiso 1 1 calc R U . . .
H15 H 0.3987 0.5239 0.3409 0.169 Uiso 1 1 calc R U . . .
C21 C 0.53604(16) 0.8109(3) 0.40521(15) 0.0510(8) Uani 1 1 d . . . . .
C22 C 0.44794(18) 0.8961(4) 0.45260(19) 0.0763(12) Uani 1 1 d . . . . .
H18 H 0.4223 0.8742 0.4188 0.092 Uiso 1 1 calc R U . . .
H19 H 0.4599 0.9906 0.4497 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4151(2) 0.8711(6) 0.5097(3) 0.1163(19) Uani 1 1 d . . . . .
H20 H 0.3998 0.7800 0.5100 0.174 Uiso 1 1 calc R U . . .
H21 H 0.3820 0.9338 0.5131 0.174 Uiso 1 1 calc R U . . .
H22 H 0.4424 0.8835 0.5426 0.174 Uiso 1 1 calc R U . . .
C24 C 0.72421(18) 0.5845(4) 0.25323(18) 0.0729(12) Uani 1 1 d . . . . .
H23 H 0.7513 0.5811 0.2850 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7373(2) 0.5175(5) 0.2041(2) 0.0906(15) Uani 1 1 d . . . . .
H24 H 0.7722 0.4647 0.2030 0.109 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 C3 1.318(4) . ?
O1 C2 1.456(5) . ?
O2 C10 1.220(5) . ?
O3 C17 1.372(4) . ?
O3 C7 1.464(4) . ?
O4 C17 1.191(4) . ?
O5 C3 1.181(4) . ?
O6 C18 1.187(4) . ?
O7 C18 1.325(4) . ?
O7 C19 1.450(4) . ?
O8 C21 1.320(4) . ?
O8 C22 1.466(4) . ?
O9 C21 1.193(4) . ?
C1 C2 1.466(8) . ?
C1 H10 0.9600 . ?
C1 H1 0.9600 . ?
C1 H11 0.9600 . ?
C2 H12 0.9700 . ?
C2 H9 0.9700 . ?
C3 C4 1.540(4) . ?
C4 C5 1.519(4) . ?
C4 C18 1.541(4) . ?
C4 C21 1.547(5) . ?
C5 C6 1.329(4) . ?
C5 C17 1.471(5) . ?
C6 C11 1.478(5) . ?
C6 C7 1.532(4) . ?
C7 C24 1.467(5) . ?
C7 C8 1.486(5) . ?
C8 C9 1.321(5) . ?
C8 H3 0.9300 . ?
C9 C10 1.443(6) . ?
C9 H2 0.9300 . ?
C10 C25 1.436(6) . ?
C11 C12 1.384(5) . ?
C11 C16 1.386(4) . ?
C12 C13 1.385(5) . ?
C12 H8 0.9300 . ?
C13 C14 1.363(6) . ?
C13 H4 0.9300 . ?
C14 C15 1.343(6) . ?
C14 H5 0.9300 . ?
C15 C16 1.391(5) . ?
C15 H6 0.9300 . ?
C16 H7 0.9300 . ?
C19 C20 1.459(6) . ?
C19 H14 0.9700 . ?
C19 H13 0.9700 . ?
C20 H17 0.9600 . ?
C20 H16 0.9600 . ?
C20 H15 0.9600 . ?
C22 C23 1.489(6) . ?
C22 H18 0.9700 . ?
C22 H19 0.9700 . ?
C23 H20 0.9600 . ?
C23 H21 0.9600 . ?
C23 H22 0.9600 . ?
C24 C25 1.315(6) . ?
C24 H23 0.9300 . ?
C25 H24 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
C3 O1 C2 117.0(3) . . ?
C17 O3 C7 109.9(3) . . ?
C18 O7 C19 118.5(3) . . ?
C21 O8 C22 116.5(3) . . ?
C2 C1 H10 109.5 . . ?
C2 C1 H1 109.5 . . ?
H10 C1 H1 109.5 . . ?
C2 C1 H11 109.5 . . ?
H10 C1 H11 109.5 . . ?
H1 C1 H11 109.5 . . ?
O1 C2 C1 114.4(5) . . ?
O1 C2 H12 108.7 . . ?
C1 C2 H12 108.7 . . ?
O1 C2 H9 108.7 . . ?
C1 C2 H9 108.7 . . ?
H12 C2 H9 107.6 . . ?
O5 C3 O1 125.3(3) . . ?
O5 C3 C4 125.1(3) . . ?
O1 C3 C4 109.5(3) . . ?
C5 C4 C3 110.8(3) . . ?
C5 C4 C18 112.5(2) . . ?
C3 C4 C18 106.8(3) . . ?
C5 C4 C21 108.7(2) . . ?
C3 C4 C21 111.8(3) . . ?
C18 C4 C21 106.2(3) . . ?
C6 C5 C17 109.9(3) . . ?
C6 C5 C4 133.3(3) . . ?
C17 C5 C4 116.7(3) . . ?
C5 C6 C11 132.2(3) . . ?
C5 C6 C7 108.7(3) . . ?
C11 C6 C7 118.8(3) . . ?
O3 C7 C24 109.1(3) . . ?
O3 C7 C8 106.9(3) . . ?
C24 C7 C8 113.7(3) . . ?
O3 C7 C6 103.3(3) . . ?
C24 C7 C6 111.6(3) . . ?
C8 C7 C6 111.5(3) . . ?
C9 C8 C7 121.9(3) . . ?
C9 C8 H3 119.0 . . ?
C7 C8 H3 119.0 . . ?
C8 C9 C10 121.5(4) . . ?
C8 C9 H2 119.3 . . ?
C10 C9 H2 119.3 . . ?
O2 C10 C25 122.2(5) . . ?
O2 C10 C9 120.8(5) . . ?
C25 C10 C9 117.0(4) . . ?
C12 C11 C16 118.9(3) . . ?
C12 C11 C6 122.6(3) . . ?
C16 C11 C6 118.4(3) . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H8 120.1 . . ?
C13 C12 H8 120.1 . . ?
C14 C13 C12 120.1(4) . . ?
C14 C13 H4 119.9 . . ?
C12 C13 H4 119.9 . . ?
C15 C14 C13 121.1(4) . . ?
C15 C14 H5 119.5 . . ?
C13 C14 H5 119.5 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H6 120.0 . . ?
C16 C15 H6 120.0 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H7 120.0 . . ?
C15 C16 H7 120.0 . . ?
O4 C17 O3 121.6(3) . . ?
O4 C17 C5 130.4(3) . . ?
O3 C17 C5 107.9(3) . . ?
O6 C18 O7 126.5(3) . . ?
O6 C18 C4 124.0(3) . . ?
O7 C18 C4 109.5(3) . . ?
O7 C19 C20 108.2(4) . . ?
O7 C19 H14 110.1 . . ?
C20 C19 H14 110.1 . . ?
O7 C19 H13 110.1 . . ?
C20 C19 H13 110.1 . . ?
H14 C19 H13 108.4 . . ?
C19 C20 H17 109.5 . . ?
C19 C20 H16 109.5 . . ?
H17 C20 H16 109.5 . . ?
C19 C20 H15 109.5 . . ?
H17 C20 H15 109.5 . . ?
H16 C20 H15 109.5 . . ?
O9 C21 O8 126.6(3) . . ?
O9 C21 C4 123.2(3) . . ?
O8 C21 C4 110.1(3) . . ?
O8 C22 C23 106.6(3) . . ?
O8 C22 H18 110.4 . . ?
C23 C22 H18 110.4 . . ?
O8 C22 H19 110.4 . . ?
C23 C22 H19 110.4 . . ?
H18 C22 H19 108.6 . . ?
C22 C23 H20 109.5 . . ?
C22 C23 H21 109.5 . . ?
H20 C23 H21 109.5 . . ?
C22 C23 H22 109.5 . . ?
H20 C23 H22 109.5 . . ?
H21 C23 H22 109.5 . . ?
C25 C24 C7 122.6(4) . . ?
C25 C24 H23 118.7 . . ?
C7 C24 H23 118.7 . . ?
C24 C25 C10 121.7(4) . . ?
C24 C25 H24 119.1 . . ?
C10 C25 H24 119.1 . . ?

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
C3 O1 C2 C1 -85.4(6) . . . . ?
C2 O1 C3 O5 -2.5(6) . . . . ?
C2 O1 C3 C4 179.6(3) . . . . ?
O5 C3 C4 C5 149.5(4) . . . . ?
O1 C3 C4 C5 -32.6(4) . . . . ?
O5 C3 C4 C18 -87.7(4) . . . . ?
O1 C3 C4 C18 90.2(3) . . . . ?
O5 C3 C4 C21 28.1(5) . . . . ?
O1 C3 C4 C21 -154.1(3) . . . . ?
C3 C4 C5 C6 121.8(4) . . . . ?
C18 C4 C5 C6 2.3(5) . . . . ?
C21 C4 C5 C6 -115.0(4) . . . . ?
C3 C4 C5 C17 -55.9(4) . . . . ?
C18 C4 C5 C17 -175.4(3) . . . . ?
C21 C4 C5 C17 67.3(3) . . . . ?
C17 C5 C6 C11 169.6(3) . . . . ?
C4 C5 C6 C11 -8.2(6) . . . . ?
C17 C5 C6 C7 -3.1(4) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
C17 O3 C7 C24 -116.5(3) . . . . ?
C17 O3 C7 C8 120.1(3) . . . . ?
C17 O3 C7 C6 2.4(4) . . . . ?
C5 C6 C7 O3 0.6(3) . . . . ?
C11 C6 C7 O3 -173.3(3) . . . . ?
C5 C6 C7 C24 117.7(3) . . . . ?
C11 C6 C7 C24 -56.1(4) . . . . ?
C5 C6 C7 C8 -113.9(3) . . . . ?
C11 C6 C7 C8 72.2(4) . . . . ?
O3 C7 C8 C9 131.0(4) . . . . ?
C24 C7 C8 C9 10.5(6) . . . . ?
C6 C7 C8 C9 -116.8(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 O2 171.5(5) . . . . ?
C8 C9 C10 C25 -8.5(7) . . . . ?
C5 C6 C11 C12 115.8(4) . . . . ?
C7 C6 C11 C12 -72.0(4) . . . . ?
C5 C6 C11 C16 -67.6(5) . . . . ?
C7 C6 C11 C16 104.6(3) . . . . ?
C16 C11 C12 C13 0.0(5) . . . . ?
C6 C11 C12 C13 176.6(3) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 1.5(7) . . . . ?
C13 C14 C15 C16 -2.8(7) . . . . ?
C12 C11 C16 C15 -1.3(5) . . . . ?
C6 C11 C16 C15 -178.0(3) . . . . ?
C14 C15 C16 C11 2.6(7) . . . . ?
C7 O3 C17 O4 176.4(3) . . . . ?
C7 O3 C17 C5 -4.2(4) . . . . ?
C6 C5 C17 O4 -176.0(4) . . . . ?
C4 C5 C17 O4 2.2(6) . . . . ?
C6 C5 C17 O3 4.7(4) . . . . ?
C4 C5 C17 O3 -177.1(3) . . . . ?
C19 O7 C18 O6 5.1(5) . . . . ?
C19 O7 C18 C4 -172.7(3) . . . . ?
C5 C4 C18 O6 108.3(4) . . . . ?
C3 C4 C18 O6 -13.5(4) . . . . ?
C21 C4 C18 O6 -132.9(3) . . . . ?
C5 C4 C18 O7 -73.8(3) . . . . ?
C3 C4 C18 O7 164.4(3) . . . . ?
C21 C4 C18 O7 44.9(3) . . . . ?
C18 O7 C19 C20 143.6(4) . . . . ?
C22 O8 C21 O9 5.4(5) . . . . ?
C22 O8 C21 C4 -172.6(3) . . . . ?
C5 C4 C21 O9 -2.9(4) . . . . ?
C3 C4 C21 O9 119.8(3) . . . . ?
C18 C4 C21 O9 -124.1(3) . . . . ?
C5 C4 C21 O8 175.2(3) . . . . ?
C3 C4 C21 O8 -62.2(3) . . . . ?
C18 C4 C21 O8 54.0(3) . . . . ?
C21 O8 C22 C23 177.5(3) . . . . ?
O3 C7 C24 C25 -131.0(4) . . . . ?
C8 C7 C24 C25 -11.7(6) . . . . ?
C6 C7 C24 C25 115.4(4) . . . . ?
C7 C24 C25 C10 3.1(7) . . . . ?
O2 C10 C25 C24 -172.7(6) . . . . ?
C9 C10 C25 C24 7.3(8) . . . . ?

_refine_diff_density_max         0.408
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

