# Electronic Supplementary Material (ESI) for RSC Advances.
# 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. 
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data_r20191012d1_sq
_database_code_depnum_ccdc_archive 'CCDC 2053928'
loop_
_audit_author_name
_audit_author_address
'Chengxin Liu'
;Tianjin University
China
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9.5 H10 Cu0.5 O4.5, 0.75(C H4 O)'
_chemical_formula_sum            'C10.25 H13 Cu0.50 O5.25'
_chemical_formula_weight         251.98
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
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'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y, z-1/2'

_cell_length_a                   19.149(4)
_cell_length_b                   10.772(2)
_cell_length_c                   23.154(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4776.0(17)
_cell_formula_units_Z            16
_cell_measurement_temperature    113.15
_cell_measurement_reflns_used    4206
_cell_measurement_theta_min      1.3919
_cell_measurement_theta_max      27.9064
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21590
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1967
_reflns_number_total             2131
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         2131
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0628P)²+106.8330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2176
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H5 of O5
 At 1.5 times of:
  All C(H,H,H) groups, H7 of O7, H6A of O6
2. Restrained distances
 O5-C10 = O6-C11 = O7-C12
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
4. Others
 Fixed Sof: O3(0.5) O3'(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8'(0.5)
 H8'A(0.5) H8'B(0.5) H8'C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O6(0.5)
 H6A(0.5) C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) O7(0.25) H7(0.25) C12(0.25)
 H12A(0.25) H12B(0.25) H12C(0.25)
5.a Riding coordinates:
 O5(H5), C10(H10A,H10B,H10C), O6(H6A), C11(H11A,H11B,H11C), O7(H7), C12(H12A,
 H12B,H12C)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.000000 0.11889(10) -0.00979(4) 0.0207(4) Uani 1 2 d S T P B .
O1 O 0.0719(3) 0.1332(5) 0.0501(2) 0.0417(14) Uani 1 1 d . . . . .
O2 O 0.0718(3) -0.0712(5) 0.0663(2) 0.0319(12) Uani 1 1 d . . . . .
O3 O 0.2253(9) 0.1748(14) 0.0746(6) 0.050(4) Uani 0.5 1 d . . P A 1
O3' O 0.1951(8) 0.2304(14) 0.0858(6) 0.050(4) Uani 0.5 1 d . . P A 2
O4 O 0.1603(3) -0.0911(6) 0.2706(2) 0.0540(17) Uani 1 1 d . . . . .
O5 O 0.000000 0.3072(7) -0.0358(3) 0.0427(19) Uani 1 2 d DS T P . .
H5 H 0.000000 0.300894 -0.078871 0.051 Uiso 1 2 d R U P B .
C1 C 0.0920(4) 0.0376(7) 0.0769(3) 0.0302(16) Uani 1 1 d . . . . .
C2 C 0.1396(4) 0.0518(7) 0.1276(3) 0.0324(16) Uani 1 1 d . . . . .
C3 C 0.1271(4) -0.0231(6) 0.1746(3) 0.0292(16) Uani 1 1 d . . . . .
H3 H 0.088476 -0.078465 0.173726 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1694(4) -0.0199(7) 0.2231(3) 0.0292(16) Uani 1 1 d . . . . .
C5 C 0.2252(4) 0.0602(8) 0.2248(3) 0.0350(17) Uani 1 1 d . . . . .
C6 C 0.2397(5) 0.1333(10) 0.1768(3) 0.059(3) Uani 1 1 d . . . . .
H6 H 0.280125 0.184425 0.176781 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1960(6) 0.1332(10) 0.1285(3) 0.063(3) Uani 1 1 d . . . . .
C8 C 0.2920(12) 0.234(3) 0.0751(9) 0.071(7) Uani 0.5 1 d . . P A 1
H8A H 0.304982 0.256656 0.035548 0.106 Uiso 0.5 1 calc R U P A 1
H8B H 0.289923 0.308385 0.099132 0.106 Uiso 0.5 1 calc R U P A 1
H8C H 0.326863 0.176330 0.090803 0.106 Uiso 0.5 1 calc R U P A 1
C8' C 0.2465(16) 0.321(2) 0.0887(10) 0.079(8) Uani 0.5 1 d . . P A 2
H8'A H 0.239714 0.381081 0.057249 0.119 Uiso 0.5 1 calc R U P A 2
H8'B H 0.243515 0.364451 0.125859 0.119 Uiso 0.5 1 calc R U P A 2
H8'C H 0.292632 0.282635 0.084893 0.119 Uiso 0.5 1 calc R U P A 2
C9 C 0.1043(6) -0.1794(11) 0.2683(4) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.060006 -0.137390 0.276433 0.103 Uiso 1 1 calc R U . . .
H9B H 0.112227 -0.244398 0.297255 0.103 Uiso 1 1 calc R U . . .
H9C H 0.102491 -0.216917 0.229810 0.103 Uiso 1 1 calc R U . . .
C10 C -0.0588(8) 0.3774(18) -0.0246(11) 0.076(6) Uani 0.5 1 d D U P B -1
H10A H -0.045325 0.459380 -0.010090 0.115 Uiso 0.5 1 d R U P B -1
H10B H -0.087425 0.334880 0.004430 0.115 Uiso 0.5 1 d R U P B -1
H10C H -0.085785 0.386950 -0.060290 0.115 Uiso 0.5 1 d R U P B -1
O6 O -0.0654(10) 0.4713(15) -0.0592(10) 0.100(6) Uani 0.5 1 d D U P C -2
H6A H -0.051268 0.481423 -0.093182 0.150 Uiso 0.5 1 d R U P C -2
C11 C -0.1241(17) 0.549(3) -0.0482(18) 0.152(14) Uani 0.5 1 d D U P C -2
H11A H -0.163031 0.519894 -0.072233 0.229 Uiso 0.5 1 d R U P C -2
H11B H -0.112731 0.634604 -0.058153 0.229 Uiso 0.5 1 d R U P C -2
H11C H -0.137411 0.543804 -0.007403 0.229 Uiso 0.5 1 d R U P C -2
O7 O -0.0203(14) 0.5018(19) -0.1095(10) 0.061(8) Uani 0.25 1 d D U P D -3
H7 H 0.019494 0.533422 -0.105635 0.092 Uiso 0.25 1 d R U P D -3
C12 C -0.041(3) 0.419(3) -0.1541(14) 0.074(12) Uani 0.25 1 d D U P D -3
H12A H -0.075592 0.353023 -0.148333 0.110 Uiso 0.25 1 d R U P D -3
H12B H 0.005558 0.381083 -0.158463 0.110 Uiso 0.25 1 d R U P D -3
H12C H -0.052322 0.465763 -0.189023 0.110 Uiso 0.25 1 d R U P D -3


_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
Cu1 Cu1 2.601(2) 9 ?
Cu1 O1 1.961(5) 11 ?
Cu1 O1 1.961(5) . ?
Cu1 O2 1.966(5) 9 ?
Cu1 O2 1.966(5) 3 ?
Cu1 O5 2.116(7) . ?
O1 C1 1.262(9) . ?
O2 C1 1.259(9) . ?
O3 C7 1.440(17) . ?
O3 C8 1.43(2) . ?
O3' C7 1.440(16) . ?
O3' C8' 1.39(2) . ?
O4 C4 1.353(8) . ?
O4 C9 1.435(11) . ?
O5 H5 0.9998 . ?
O5 C10 1.381(10) . ?
C1 C2 1.494(9) . ?
C2 C3 1.375(10) . ?
C2 C7 1.391(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(9) . ?
C4 C5 1.375(11) . ?
C5 C5 1.504(13) 8_545 ?
C5 C6 1.391(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9798 . ?
C10 H10B 0.9802 . ?
C10 H10C 0.9799 . ?
O6 H6A 0.8401 . ?
O6 C11 1.421(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9799 . ?
C11 H11C 0.9800 . ?
O7 H7 0.8399 . ?
O7 C12 1.423(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9799 . ?
C12 H12C 0.9799 . ?

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 Cu1 Cu1 87.37(16) 11 9 ?
O1 Cu1 Cu1 87.38(16) . 9 ?
O1 Cu1 O1 89.2(4) . 11 ?
O1 Cu1 O2 90.0(2) . 3 ?
O1 Cu1 O2 169.3(2) 11 3 ?
O1 Cu1 O2 90.0(2) 11 9 ?
O1 Cu1 O2 169.3(2) . 9 ?
O1 Cu1 O5 97.2(2) . . ?
O1 Cu1 O5 97.2(2) 11 . ?
O2 Cu1 Cu1 81.89(15) 3 9 ?
O2 Cu1 Cu1 81.89(15) 9 9 ?
O2 Cu1 O2 88.8(3) 9 3 ?
O2 Cu1 O5 93.5(2) 3 . ?
O2 Cu1 O5 93.5(2) 9 . ?
O5 Cu1 Cu1 173.5(2) . 9 ?
C1 O1 Cu1 119.8(5) . . ?
C1 O2 Cu1 126.0(5) . 9 ?
C8 O3 C7 118.8(13) . . ?
C8' O3' C7 118.2(14) . . ?
C4 O4 C9 116.2(6) . . ?
Cu1 O5 H5 102.6 . . ?
C10 O5 Cu1 118.1(10) . . ?
C10 O5 H5 103.0 . . ?
O1 C1 C2 119.2(6) . . ?
O2 C1 O1 124.8(6) . . ?
O2 C1 C2 115.9(6) . . ?
C3 C2 C1 117.0(6) . . ?
C3 C2 C7 119.5(6) . . ?
C7 C2 C1 123.4(7) . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
O4 C4 C3 124.8(7) . . ?
O4 C4 C5 115.6(6) . . ?
C5 C4 C3 119.6(6) . . ?
C4 C5 C5 120.9(6) . 8_545 ?
C4 C5 C6 119.1(6) . . ?
C6 C5 C5 119.7(7) . 8_545 ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.3(8) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 O3 119.0(8) . . ?
C2 C7 O3' 116.0(8) . . ?
C2 C7 C6 118.6(7) . . ?
C6 C7 O3 117.4(10) . . ?
C6 C7 O3' 123.7(9) . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3' C8' H8'A 109.5 . . ?
O3' C8' H8'B 109.5 . . ?
O3' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 H10A 110.0 . . ?
O5 C10 H10B 109.2 . . ?
O5 C10 H10C 109.2 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 O6 H6A 110.2 . . ?
O6 C11 H11A 108.5 . . ?
O6 C11 H11B 109.7 . . ?
O6 C11 H11C 110.3 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.4 . . ?
H11B C11 H11C 109.5 . . ?
C12 O7 H7 125.7 . . ?
O7 C12 H12A 122.8 . . ?
O7 C12 H12B 94.8 . . ?
O7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Cu1 O1 C1 O2 4.0(10) . . . . ?
Cu1 O1 C1 C2 -172.0(5) . . . . ?
Cu1 O2 C1 O1 -4.6(11) 9 . . . ?
Cu1 O2 C1 C2 171.4(5) 9 . . . ?
O1 C1 C2 C3 139.7(8) . . . . ?
O1 C1 C2 C7 -42.2(12) . . . . ?
O2 C1 C2 C3 -36.6(10) . . . . ?
O2 C1 C2 C7 141.5(9) . . . . ?
O4 C4 C5 C5 3.9(11) . . . 8_545 ?
O4 C4 C5 C6 177.6(8) . . . . ?
C1 C2 C3 C4 178.1(6) . . . . ?
C1 C2 C7 O3 -21.7(16) . . . . ?
C1 C2 C7 O3' 18.0(16) . . . . ?
C1 C2 C7 C6 -176.0(9) . . . . ?
C2 C3 C4 O4 -179.7(7) . . . . ?
C2 C3 C4 C5 0.2(11) . . . . ?
C3 C2 C7 O3 156.3(11) . . . . ?
C3 C2 C7 O3' -163.9(11) . . . . ?
C3 C2 C7 C6 2.0(16) . . . . ?
C3 C4 C5 C5 -176.1(7) . . . 8_545 ?
C3 C4 C5 C6 -2.3(12) . . . . ?
C4 C5 C6 C7 4.4(16) . . . . ?
C5 C5 C6 C7 178.2(10) 8_545 . . . ?
C5 C6 C7 O3 -159.0(12) . . . . ?
C5 C6 C7 O3' 160.6(13) . . . . ?
C5 C6 C7 C2 -4.2(18) . . . . ?
C7 C2 C3 C4 -0.1(12) . . . . ?
C8 O3 C7 C2 -165.5(17) . . . . ?
C8 O3 C7 C6 -11(2) . . . . ?
C8' O3' C7 C2 173.6(19) . . . . ?
C8' O3' C7 C6 8(3) . . . . ?
C9 O4 C4 C3 2.9(12) . . . . ?
C9 O4 C4 C5 -177.0(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
