# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 2217412'
loop_
_audit_author_name
_audit_author_address
'Fillip Kumar Sarkar'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H14 O2'
_chemical_formula_weight         190.23

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                   7.8281(3)
_cell_length_b                   8.1444(4)
_cell_length_c                   8.5668(4)
_cell_angle_alpha                81.284(2)
_cell_angle_beta                 88.3230(10)
_cell_angle_gamma                85.4550(10)
_cell_volume                     538.09(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2760
_cell_measurement_theta_min      2.465
_cell_measurement_theta_max      28.272

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_F_000             204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16179
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2670
_reflns_number_gt                2046
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0789P)²+0.0977P] 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         2670
_refine_ls_number_parameters     131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1667
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 1.01284(17) 1.04331(16) 0.19978(15) 0.0723(4) Uani 1 1 d . . . . .
H1 H 1.039961 1.072346 0.107111 0.109 Uiso 1 1 calc R U . . .
O2 O 0.87706(16) 0.85809(17) 0.09330(14) 0.0735(4) Uani 1 1 d . . . . .
C4 C 0.62286(18) 0.68423(18) 0.31947(16) 0.0478(3) Uani 1 1 d . . . . .
C9 C 0.6241(2) 0.51210(18) 0.32030(17) 0.0520(4) Uani 1 1 d . . . . .
C5 C 0.4943(2) 0.79104(18) 0.24068(17) 0.0524(4) Uani 1 1 d . . . . .
C7 C 0.3655(2) 0.5531(2) 0.16602(18) 0.0571(4) Uani 1 1 d . . . . .
C1 C 0.91933(18) 0.9172(2) 0.2100(2) 0.0551(4) Uani 1 1 d . . . . .
C6 C 0.3683(2) 0.7227(2) 0.16490(19) 0.0573(4) Uani 1 1 d . . . . .
H6 H 0.282983 0.793724 0.111664 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4954(2) 0.45119(19) 0.24283(19) 0.0584(4) Uani 1 1 d . . . . .
H8 H 0.496807 0.336916 0.242731 0.070 Uiso 1 1 calc R U . . .
C3 C 0.7516(2) 0.7458(2) 0.41554(19) 0.0623(4) Uani 1 1 d . . . . .
H3 H 0.745678 0.706460 0.523132 0.075 Uiso 1 1 calc R U . . .
C2 C 0.8737(2) 0.8481(2) 0.3725(2) 0.0634(4) Uani 1 1 d . . . . .
H2 H 0.936137 0.878771 0.452740 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7635(3) 0.3950(2) 0.4019(2) 0.0756(5) Uani 1 1 d . . . . .
H12A H 0.747177 0.283146 0.386026 0.113 Uiso 1 1 calc R U . . .
H12B H 0.759068 0.401518 0.512920 0.113 Uiso 1 1 calc R U . . .
H12C H 0.873029 0.425644 0.358814 0.113 Uiso 1 1 calc R U . . .
C10 C 0.4832(3) 0.9773(2) 0.2389(3) 0.0752(5) Uani 1 1 d . . . . .
H10A H 0.563678 1.026327 0.162480 0.113 Uiso 1 1 calc R U . . .
H10B H 0.509380 1.000958 0.341598 0.113 Uiso 1 1 calc R U . . .
H10C H 0.369298 1.023099 0.211440 0.113 Uiso 1 1 calc R U . . .
C11 C 0.2227(3) 0.4820(3) 0.0887(2) 0.0856(7) Uani 1 1 d . . . . .
H11A H 0.266709 0.383311 0.047780 0.128 Uiso 1 1 calc R U . . .
H11B H 0.177274 0.562907 0.003836 0.128 Uiso 1 1 calc R U . . .
H11C H 0.133458 0.454636 0.165232 0.128 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 1.2984(17) . ?
O2 C1 1.2379(19) . ?
C4 C5 1.396(2) . ?
C4 C9 1.400(2) . ?
C4 C3 1.483(2) . ?
C9 C8 1.386(2) . ?
C9 C12 1.505(2) . ?
C5 C6 1.392(2) . ?
C5 C10 1.511(2) . ?
C7 C8 1.377(2) . ?
C7 C6 1.382(2) . ?
C7 C11 1.512(2) . ?
C1 C2 1.465(2) . ?
C3 C2 1.325(2) . ?

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
C5 C4 C9 120.03(13) . . ?
C5 C4 C3 121.80(14) . . ?
C9 C4 C3 117.96(14) . . ?
C8 C9 C4 118.73(14) . . ?
C8 C9 C12 120.39(15) . . ?
C4 C9 C12 120.88(15) . . ?
C6 C5 C4 118.70(14) . . ?
C6 C5 C10 118.66(16) . . ?
C4 C5 C10 122.61(14) . . ?
C8 C7 C6 117.59(14) . . ?
C8 C7 C11 121.30(17) . . ?
C6 C7 C11 121.09(18) . . ?
O2 C1 O1 122.91(15) . . ?
O2 C1 C2 123.21(14) . . ?
O1 C1 C2 113.85(14) . . ?
C7 C6 C5 122.30(16) . . ?
C7 C8 C9 122.63(14) . . ?
C2 C3 C4 130.28(14) . . ?
C3 C2 C1 125.95(15) . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.035

####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2217413'
loop_
_audit_author_name
_audit_author_address
'Fillip Kumar Sarkar'
;North Eastern Hill University
India
;
_audit_update_record             
;
2022-11-04 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H18 O5'
_chemical_formula_weight         314.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0110 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/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                   11.4985(10)
_cell_length_b                   8.0962(7)
_cell_length_c                   17.0148(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.743(3)
_cell_angle_gamma                90
_cell_volume                     1550.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3626
_cell_measurement_theta_min      2.445
_cell_measurement_theta_max      28.304

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36263
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3854
_reflns_number_gt                3019
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0619P)²+0.2539P] 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         3854
_refine_ls_number_parameters     212
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O2 O 0.43975(9) 0.13885(12) 0.92421(5) 0.0446(2) Uani 1 1 d . . . . .
O5 O 0.08777(8) 0.34412(13) 0.86070(5) 0.0448(2) Uani 1 1 d . . . . .
O3 O 0.47244(8) 0.43940(13) 0.82013(5) 0.0456(2) Uani 1 1 d . . . . .
C4 C 0.27912(10) 0.38950(14) 0.83916(7) 0.0302(2) Uani 1 1 d . . . . .
O1 O 0.47209(9) 0.16231(12) 1.05739(5) 0.0465(3) Uani 1 1 d . . . . .
H1 H 0.499757 0.069645 1.054610 0.070 Uiso 1 1 calc R U . . .
C2 C 0.38022(10) 0.38334(15) 0.98430(7) 0.0328(3) Uani 1 1 d . . . . .
H2 H 0.396646 0.442297 1.032191 0.039 Uiso 1 1 calc R U . . .
C3 C 0.31140(10) 0.46011(14) 0.92184(7) 0.0299(2) Uani 1 1 d . . . . .
C1 C 0.43278(10) 0.21787(15) 0.98640(7) 0.0335(3) Uani 1 1 d . . . . .
C8 C 0.12840(11) 0.27761(16) 0.72980(7) 0.0370(3) Uani 1 1 d . . . . .
H8 H 0.050725 0.243331 0.710147 0.044 Uiso 1 1 calc R U . . .
O4 O 0.19109(9) 0.21255(16) 0.60553(6) 0.0592(3) Uani 1 1 d . . . . .
C13 C 0.26673(10) 0.62954(14) 0.93251(7) 0.0333(3) Uani 1 1 d . . . . .
C5 C 0.36101(11) 0.38218(15) 0.78838(7) 0.0340(3) Uani 1 1 d . . . . .
C7 C 0.21291(12) 0.27213(17) 0.68231(7) 0.0392(3) Uani 1 1 d . . . . .
C9 C 0.16381(10) 0.33637(14) 0.80817(7) 0.0318(3) Uani 1 1 d . . . . .
C6 C 0.32848(12) 0.32392(18) 0.71042(8) 0.0411(3) Uani 1 1 d . . . . .
H6 H 0.383703 0.319693 0.677414 0.049 Uiso 1 1 calc R U . . .
C15 C 0.22583(14) 0.85315(18) 1.01701(10) 0.0526(4) Uani 1 1 d . . . . .
H15 H 0.220678 0.892017 1.067622 0.063 Uiso 1 1 calc R U . . .
C11 C 0.07299(14) 0.1857(2) 0.56609(9) 0.0561(4) Uani 1 1 d . . . . .
H11A H 0.037228 0.105080 0.595107 0.084 Uiso 1 1 calc R U . . .
H11B H 0.071481 0.146251 0.512688 0.084 Uiso 1 1 calc R U . . .
H11C H 0.029496 0.287452 0.563510 0.084 Uiso 1 1 calc R U . . .
C18 C 0.24059(13) 0.73713(16) 0.86737(8) 0.0426(3) Uani 1 1 d . . . . .
H18 H 0.243954 0.699135 0.816300 0.051 Uiso 1 1 calc R U . . .
C17 C 0.20967(14) 0.89992(18) 0.87765(10) 0.0526(4) Uani 1 1 d . . . . .
H17 H 0.193361 0.970230 0.833553 0.063 Uiso 1 1 calc R U . . .
C16 C 0.20288(14) 0.95829(18) 0.95213(11) 0.0537(4) Uani 1 1 d . . . . .
H16 H 0.182937 1.067993 0.958805 0.064 Uiso 1 1 calc R U . . .
C14 C 0.25654(13) 0.68996(17) 1.00761(8) 0.0441(3) Uani 1 1 d . . . . .
H14 H 0.270508 0.619892 1.051849 0.053 Uiso 1 1 calc R U . . .
C10 C 0.56207(14) 0.4112(3) 0.77544(10) 0.0631(5) Uani 1 1 d . . . . .
H10A H 0.566837 0.295158 0.764886 0.095 Uiso 1 1 calc R U . . .
H10B H 0.637083 0.449044 0.805645 0.095 Uiso 1 1 calc R U . . .
H10C H 0.542964 0.470228 0.725548 0.095 Uiso 1 1 calc R U . . .
C12 C -0.02758(13) 0.2768(3) 0.83619(10) 0.0617(5) Uani 1 1 d . . . . .
H12A H -0.070210 0.337622 0.790963 0.093 Uiso 1 1 calc R U . . .
H12B H -0.069139 0.283870 0.879622 0.093 Uiso 1 1 calc R U . . .
H12C H -0.021588 0.163153 0.821357 0.093 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
O2 C1 1.2529(15) . ?
O5 C9 1.3730(14) . ?
O5 C12 1.4161(17) . ?
O3 C5 1.3661(15) . ?
O3 C10 1.4183(18) . ?
C4 C9 1.3915(17) . ?
C4 C5 1.4029(17) . ?
C4 C3 1.4936(15) . ?
O1 C1 1.2819(14) . ?
C2 C3 1.3415(16) . ?
C2 C1 1.4671(17) . ?
C3 C13 1.4887(16) . ?
C8 C7 1.3852(18) . ?
C8 C9 1.3962(16) . ?
O4 C7 1.3671(15) . ?
O4 C11 1.4039(18) . ?
C13 C18 1.3935(18) . ?
C13 C14 1.3953(18) . ?
C5 C6 1.3856(17) . ?
C7 C6 1.3827(19) . ?
C15 C16 1.376(2) . ?
C15 C14 1.3852(19) . ?
C18 C17 1.385(2) . ?
C17 C16 1.369(2) . ?

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
C9 O5 C12 118.23(10) . . ?
C5 O3 C10 117.31(11) . . ?
C9 C4 C5 117.44(10) . . ?
C9 C4 C3 120.67(10) . . ?
C5 C4 C3 121.80(10) . . ?
C3 C2 C1 128.03(11) . . ?
C2 C3 C13 119.53(10) . . ?
C2 C3 C4 124.21(10) . . ?
C13 C3 C4 116.22(10) . . ?
O2 C1 O1 123.07(11) . . ?
O2 C1 C2 122.86(11) . . ?
O1 C1 C2 114.07(11) . . ?
C7 C8 C9 117.72(11) . . ?
C7 O4 C11 118.88(11) . . ?
C18 C13 C14 117.68(12) . . ?
C18 C13 C3 120.19(11) . . ?
C14 C13 C3 122.01(11) . . ?
O3 C5 C6 122.87(11) . . ?
O3 C5 C4 115.80(10) . . ?
C6 C5 C4 121.32(11) . . ?
O4 C7 C6 114.46(12) . . ?
O4 C7 C8 123.68(12) . . ?
C6 C7 C8 121.84(11) . . ?
O5 C9 C4 115.03(10) . . ?
O5 C9 C8 122.46(11) . . ?
C4 C9 C8 122.51(11) . . ?
C7 C6 C5 119.18(12) . . ?
C16 C15 C14 120.60(14) . . ?
C17 C18 C13 120.90(13) . . ?
C16 C17 C18 120.63(14) . . ?
C17 C16 C15 119.41(13) . . ?
C15 C14 C13 120.73(13) . . ?

_refine_diff_density_max         0.256
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.040

