# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1415768'
_audit_update_record             
;
2015-07-29 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H14 Cd O9'
_chemical_formula_sum            'C22 H14 Cd O9'
_chemical_formula_weight         534.73

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'
Cd Cd -0.8075 1.2024 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.9361(9)
_cell_length_b                   12.949(2)
_cell_length_c                   15.145(3)
_cell_angle_alpha                90.758(3)
_cell_angle_beta                 96.573(3)
_cell_angle_gamma                92.174(3)
_cell_volume                     960.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3631
_cell_measurement_theta_min      2.708
_cell_measurement_theta_max      28.225

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ω
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            4730
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.35
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3300
_reflns_number_gt                3039
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2

_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)+(0.2197P)²+2.2033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3300
_refine_ls_number_parameters     289
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.086
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.18462(9) 0.22332(3) 0.78606(3) 0.0174(3) Uani 1 1 d U . .
O1 O 1.0046(11) 0.1382(4) 0.8913(4) 0.0280(12) Uani 1 1 d U . .
O2 O 0.6197(11) 0.1803(4) 0.8153(4) 0.0265(12) Uani 1 1 d U . .
O3 O 1.2605(17) 0.5341(6) 1.1426(6) 0.055(2) Uani 1 1 d U . .
O4 O 1.4269(14) 0.4443(5) 1.2544(5) 0.0418(16) Uani 1 1 d U . .
H4 H 1.5114 0.4992 1.2674 0.050 Uiso 1 1 d R . .
O5 O 1.1420(13) 0.0657(5) 0.6997(4) 0.0311(14) Uani 1 1 d U . .
O6 O 0.7739(13) 0.0855(5) 0.6017(4) 0.0371(14) Uani 1 1 d U . .
H6 H 0.8245 0.1447 0.6173 0.045 Uiso 1 1 d R . .
O7 O 1.0608(12) -0.2793(4) 0.3477(4) 0.0289(13) Uani 1 1 d U . .
O8 O 0.7023(13) -0.3761(5) 0.2979(4) 0.0360(14) Uani 1 1 d U . .
O9 O 1.2410(14) 0.3566(5) 0.8936(4) 0.0366(14) Uani 1 1 d U . .
H9WA H 1.0990 0.3873 0.8831 0.044 Uiso 1 1 d R . .
H9WB H 1.3818 0.3873 0.8832 0.044 Uiso 1 1 d R . .
C1 C 0.7508(14) 0.1357(5) 0.8791(4) 0.0154(14) Uani 1 1 d U . .
C2 C 0.6086(14) 0.0705(5) 0.9430(5) 0.0153(14) Uani 1 1 d U . .
C3 C 0.4499(14) -0.0145(5) 0.9085(5) 0.0156(14) Uani 1 1 d U . .
H3 H 0.4173 -0.0243 0.8472 0.019 Uiso 1 1 calc R . .
C4 C 0.6611(14) 0.0852(6) 1.0363(5) 0.0156(14) Uani 1 1 d U . .
C5 C 0.8172(14) 0.1807(5) 1.0758(5) 0.0175(14) Uani 1 1 d U . .
C6 C 0.7549(17) 0.2779(7) 1.0434(6) 0.0276(18) Uani 1 1 d U . .
H6A H 0.6116 0.2845 0.9986 0.033 Uiso 1 1 calc R . .
C7 C 0.9037(16) 0.3647(6) 1.0772(5) 0.0252(16) Uani 1 1 d U . .
H7 H 0.8673 0.4288 1.0527 0.030 Uiso 1 1 calc R . .
C8 C 1.1054(16) 0.3570(6) 1.1469(5) 0.0229(16) Uani 1 1 d U . .
C9 C 1.1653(17) 0.2597(6) 1.1823(6) 0.0290(18) Uani 1 1 d U . .
H9 H 1.3009 0.2537 1.2298 0.035 Uiso 1 1 calc R . .
C10 C 1.0206(16) 0.1726(6) 1.1459(5) 0.0251(16) Uani 1 1 d U . .
H10 H 1.0606 0.1080 1.1688 0.030 Uiso 1 1 calc R . .
C11 C 1.2683(16) 0.4524(6) 1.1801(5) 0.0252(17) Uani 1 1 d U . .
C12 C 0.9703(15) 0.0314(6) 0.6423(5) 0.0206(15) Uani 1 1 d U . .
C13 C 0.9669(15) -0.0773(6) 0.6095(5) 0.0193(15) Uani 1 1 d U . .
C14 C 1.1777(15) -0.1404(6) 0.6433(5) 0.0199(15) Uani 1 1 d U . .
H14 H 1.3146 -0.1140 0.6857 0.024 Uiso 1 1 calc R . .
C15 C 1.1830(16) -0.2406(6) 0.6142(5) 0.0217(16) Uani 1 1 d U . .
H15 H 1.3235 -0.2816 0.6375 0.026 Uiso 1 1 calc R . .
C16 C 0.9814(14) -0.2827(5) 0.5499(5) 0.0165(14) Uani 1 1 d U . .
C17 C 0.7722(16) -0.2210(6) 0.5158(5) 0.0241(16) Uani 1 1 d U . .
H17 H 0.6347 -0.2479 0.4737 0.029 Uiso 1 1 calc R . .
C18 C 0.7691(15) -0.1174(6) 0.5453(5) 0.0222(16) Uani 1 1 d U . .
H18 H 0.6317 -0.0755 0.5211 0.027 Uiso 1 1 calc R . .
C19 C 0.9934(13) -0.3929(5) 0.5216(4) 0.0139(13) Uani 1 1 d U . .
C20 C 1.0443(15) -0.4670(6) 0.5880(5) 0.0173(15) Uani 1 1 d U . .
H20 H 1.0725 -0.4450 0.6472 0.021 Uiso 1 1 calc R . .
C21 C 0.9464(15) -0.4284(6) 0.4316(5) 0.0180(14) Uani 1 1 d U . .
C22 C 0.9012(15) -0.3567(6) 0.3551(5) 0.0199(15) Uani 1 1 d 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
Cd1 O1 2.201(5) . ?
Cd1 O2 2.236(6) 1_655 ?
Cd1 O9 2.344(6) . ?
Cd1 O7 2.375(6) 2_756 ?
Cd1 O5 2.399(6) . ?
Cd1 O8 2.446(6) 2_756 ?
O1 C1 1.244(9) . ?
O2 C1 1.259(9) . ?
O2 Cd1 2.236(6) 1_455 ?
O3 C11 1.207(12) . ?
O4 C11 1.303(11) . ?
O4 H4 0.8200 . ?
O5 C12 1.209(10) . ?
O6 C12 1.318(10) . ?
O6 H6 0.8201 . ?
O7 C22 1.265(10) . ?
O7 Cd1 2.375(6) 2_756 ?
O8 C22 1.248(10) . ?
O8 Cd1 2.446(6) 2_756 ?
O9 H9WA 0.8200 . ?
O9 H9WB 0.8200 . ?
C1 C2 1.507(10) . ?
C2 C3 1.388(10) . ?
C2 C4 1.416(10) . ?
C3 C4 1.387(10) 2_657 ?
C3 H3 0.9300 . ?
C4 C3 1.387(10) 2_657 ?
C4 C5 1.511(10) . ?
C5 C10 1.383(11) . ?
C5 C6 1.390(11) . ?
C6 C7 1.379(12) . ?
C6 H6A 0.9300 . ?
C7 C8 1.373(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.404(11) . ?
C8 C11 1.497(11) . ?
C9 C10 1.385(12) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.486(10) . ?
C13 C18 1.378(11) . ?
C13 C14 1.402(10) . ?
C14 C15 1.366(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.386(10) . ?
C16 C19 1.491(9) . ?
C17 C18 1.410(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.409(10) . ?
C19 C21 1.423(10) . ?
C20 C21 1.386(10) 2_746 ?
C20 H20 0.9300 . ?
C21 C20 1.386(10) 2_746 ?
C21 C22 1.497(11) . ?

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 Cd1 O2 99.9(2) . 1_655 ?
O1 Cd1 O9 83.1(2) . . ?
O2 Cd1 O9 92.1(2) 1_655 . ?
O1 Cd1 O7 125.1(2) . 2_756 ?
O2 Cd1 O7 130.5(2) 1_655 2_756 ?
O9 Cd1 O7 111.0(2) . 2_756 ?
O1 Cd1 O5 87.8(2) . . ?
O2 Cd1 O5 83.6(2) 1_655 . ?
O9 Cd1 O5 169.1(2) . . ?
O7 Cd1 O5 79.2(2) 2_756 . ?
O1 Cd1 O8 155.6(2) . 2_756 ?
O2 Cd1 O8 93.7(2) 1_655 2_756 ?
O9 Cd1 O8 76.2(2) . 2_756 ?
O7 Cd1 O8 53.9(2) 2_756 2_756 ?
O5 Cd1 O8 113.9(2) . 2_756 ?
C1 O1 Cd1 111.6(5) . . ?
C1 O2 Cd1 133.6(5) . 1_455 ?
C11 O4 H4 110.5 . . ?
C12 O5 Cd1 132.8(5) . . ?
C12 O6 H6 101.6 . . ?
C22 O7 Cd1 94.1(5) . 2_756 ?
C22 O8 Cd1 91.3(5) . 2_756 ?
Cd1 O9 H9WA 102.2 . . ?
Cd1 O9 H9WB 103.3 . . ?
H9WA O9 H9WB 116.7 . . ?
O1 C1 O2 122.7(6) . . ?
O1 C1 C2 115.6(6) . . ?
O2 C1 C2 121.7(6) . . ?
C3 C2 C4 119.6(7) . . ?
C3 C2 C1 117.6(6) . . ?
C4 C2 C1 122.2(6) . . ?
C4 C3 C2 121.2(7) 2_657 . ?
C4 C3 H3 119.4 2_657 . ?
C2 C3 H3 119.4 . . ?
C3 C4 C2 119.2(7) 2_657 . ?
C3 C4 C5 119.9(6) 2_657 . ?
C2 C4 C5 120.8(6) . . ?
C10 C5 C6 119.1(7) . . ?
C10 C5 C4 120.4(7) . . ?
C6 C5 C4 120.5(7) . . ?
C7 C6 C5 120.5(8) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C8 C7 C6 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 C11 118.9(7) . . ?
C9 C8 C11 121.3(7) . . ?
C10 C9 C8 119.3(8) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C5 C10 C9 120.8(7) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O3 C11 O4 119.4(8) . . ?
O3 C11 C8 124.3(8) . . ?
O4 C11 C8 116.3(7) . . ?
O5 C12 O6 124.4(7) . . ?
O5 C12 C13 122.2(7) . . ?
O6 C12 C13 113.4(7) . . ?
C18 C13 C14 118.9(7) . . ?
C18 C13 C12 122.5(7) . . ?
C14 C13 C12 118.6(7) . . ?
C15 C14 C13 120.4(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 121.3(7) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 118.9(7) . . ?
C17 C16 C19 121.8(7) . . ?
C15 C16 C19 119.3(6) . . ?
C16 C17 C18 119.6(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.9(7) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C21 117.9(7) . . ?
C20 C19 C16 118.0(6) . . ?
C21 C19 C16 124.0(6) . . ?
C21 C20 C19 122.3(7) 2_746 . ?
C21 C20 H20 118.8 2_746 . ?
C19 C20 H20 118.8 . . ?
C20 C21 C19 119.8(7) 2_746 . ?
C20 C21 C22 117.4(6) 2_746 . ?
C19 C21 C22 122.8(6) . . ?
O8 C22 O7 120.7(7) . . ?
O8 C22 C21 118.0(7) . . ?
O7 C22 C21 121.3(7) . . ?

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
O2 Cd1 O1 C1 -168.2(5) 1_655 . . . ?
O9 Cd1 O1 C1 100.9(5) . . . . ?
O7 Cd1 O1 C1 -10.0(6) 2_756 . . . ?
O5 Cd1 O1 C1 -85.1(5) . . . . ?
O8 Cd1 O1 C1 68.9(8) 2_756 . . . ?
O1 Cd1 O5 C12 95.8(8) . . . . ?
O2 Cd1 O5 C12 -164.0(8) 1_655 . . . ?
O9 Cd1 O5 C12 129.2(11) . . . . ?
O7 Cd1 O5 C12 -30.6(8) 2_756 . . . ?
O8 Cd1 O5 C12 -72.7(8) 2_756 . . . ?
Cd1 O1 C1 O2 -2.2(9) . . . . ?
Cd1 O1 C1 C2 174.5(4) . . . . ?
Cd1 O2 C1 O1 -164.5(5) 1_455 . . . ?
Cd1 O2 C1 C2 19.0(10) 1_455 . . . ?
O1 C1 C2 C3 -116.7(7) . . . . ?
O2 C1 C2 C3 60.1(9) . . . . ?
O1 C1 C2 C4 54.7(9) . . . . ?
O2 C1 C2 C4 -128.6(7) . . . . ?
C4 C2 C3 C4 0.6(11) . . . 2_657 ?
C1 C2 C3 C4 172.2(6) . . . 2_657 ?
C3 C2 C4 C3 -0.6(11) . . . 2_657 ?
C1 C2 C4 C3 -171.8(6) . . . 2_657 ?
C3 C2 C4 C5 -175.9(6) . . . . ?
C1 C2 C4 C5 12.9(10) . . . . ?
C3 C4 C5 C10 49.4(9) 2_657 . . . ?
C2 C4 C5 C10 -135.3(7) . . . . ?
C3 C4 C5 C6 -129.3(8) 2_657 . . . ?
C2 C4 C5 C6 45.9(10) . . . . ?
C10 C5 C6 C7 3.6(12) . . . . ?
C4 C5 C6 C7 -177.6(7) . . . . ?
C5 C6 C7 C8 -3.8(12) . . . . ?
C6 C7 C8 C9 1.8(12) . . . . ?
C6 C7 C8 C11 178.2(7) . . . . ?
C7 C8 C9 C10 0.4(12) . . . . ?
C11 C8 C9 C10 -176.0(7) . . . . ?
C6 C5 C10 C9 -1.5(11) . . . . ?
C4 C5 C10 C9 179.8(7) . . . . ?
C8 C9 C10 C5 -0.5(12) . . . . ?
C7 C8 C11 O3 -10.3(13) . . . . ?
C9 C8 C11 O3 166.1(9) . . . . ?
C7 C8 C11 O4 169.8(7) . . . . ?
C9 C8 C11 O4 -13.8(11) . . . . ?
Cd1 O5 C12 O6 12.5(13) . . . . ?
Cd1 O5 C12 C13 -169.1(5) . . . . ?
O5 C12 C13 C18 178.8(8) . . . . ?
O6 C12 C13 C18 -2.6(10) . . . . ?
O5 C12 C13 C14 -3.1(11) . . . . ?
O6 C12 C13 C14 175.5(7) . . . . ?
C18 C13 C14 C15 -1.3(11) . . . . ?
C12 C13 C14 C15 -179.5(7) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C15 C16 C17 -0.3(11) . . . . ?
C14 C15 C16 C19 -178.9(7) . . . . ?
C15 C16 C17 C18 1.0(11) . . . . ?
C19 C16 C17 C18 179.6(7) . . . . ?
C14 C13 C18 C17 2.0(11) . . . . ?
C12 C13 C18 C17 -179.9(7) . . . . ?
C16 C17 C18 C13 -1.9(12) . . . . ?
C17 C16 C19 C20 -132.5(8) . . . . ?
C15 C16 C19 C20 46.0(9) . . . . ?
C17 C16 C19 C21 45.0(10) . . . . ?
C15 C16 C19 C21 -136.5(7) . . . . ?
C21 C19 C20 C21 1.0(12) . . . 2_746 ?
C16 C19 C20 C21 178.6(6) . . . 2_746 ?
C20 C19 C21 C20 -1.0(11) . . . 2_746 ?
C16 C19 C21 C20 -178.5(6) . . . 2_746 ?
C20 C19 C21 C22 -177.5(7) . . . . ?
C16 C19 C21 C22 5.0(11) . . . . ?
Cd1 O8 C22 O7 -1.1(7) 2_756 . . . ?
Cd1 O8 C22 C21 179.6(6) 2_756 . . . ?
Cd1 O7 C22 O8 1.2(7) 2_756 . . . ?
Cd1 O7 C22 C21 -179.6(6) 2_756 . . . ?
C20 C21 C22 O8 52.2(10) 2_746 . . . ?
C19 C21 C22 O8 -131.1(8) . . . . ?
C20 C21 C22 O7 -127.0(8) 2_746 . . . ?
C19 C21 C22 O7 49.6(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.940
_refine_diff_density_min         -2.525
_refine_diff_density_rms         0.424
