# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_4-ChlorobenzoicAnhydride
_database_code_depnum_ccdc_archive 'CCDC 2483963'
loop_
_audit_author_name
_audit_author_address
'SAYANTA ROY'
;IIT GUWAHATI
India
;
_audit_update_record             
;
2025-08-31 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H8 Cl2 O3'
_chemical_formula_sum            'C14 H8 Cl2 O3'
_chemical_formula_weight         295.10

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   3.8927(14)
_cell_length_b                   5.986(2)
_cell_length_c                   27.223(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.888(9)
_cell_angle_gamma                90
_cell_volume                     632.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8096
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.62

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             300
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.512
_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      297(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 ?
_diffrn_reflns_number            13109
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.499
_diffrn_reflns_theta_max         24.988
_diffrn_reflns_theta_full        24.988
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1113
_reflns_number_gt                996
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1000P)²+0.1284P] 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         1113
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Cl1 Cl 0.12823(18) 0.20827(12) 0.53924(2) 0.0676(4) Uani 1 1 d . . . . .
O2 O 0.750000 0.6427(4) 0.750000 0.0583(7) Uani 1 2 d S T P . .
O1 O 0.8647(4) 0.9348(3) 0.70191(5) 0.0587(5) Uani 1 1 d . . . . .
C6 C 0.5807(4) 0.6172(3) 0.66546(6) 0.0365(5) Uani 1 1 d . . . . .
C5 C 0.5789(5) 0.6990(3) 0.61772(7) 0.0427(5) Uani 1 1 d . . . . .
H5 H 0.674099 0.838286 0.611935 0.051 Uiso 1 1 calc R U . . .
C7 C 0.7401(5) 0.7551(3) 0.70556(7) 0.0412(5) Uani 1 1 d . . . . .
C1 C 0.4386(5) 0.4083(3) 0.67362(7) 0.0429(5) Uani 1 1 d . . . . .
H1 H 0.439362 0.352413 0.705500 0.051 Uiso 1 1 calc R U . . .
C4 C 0.4370(6) 0.5749(4) 0.57892(7) 0.0477(6) Uani 1 1 d . . . . .
H4 H 0.433367 0.629944 0.546936 0.057 Uiso 1 1 calc R U . . .
C2 C 0.2968(5) 0.2839(4) 0.63486(7) 0.0452(5) Uani 1 1 d . . . . .
H2 H 0.200240 0.144744 0.640352 0.054 Uiso 1 1 calc R U . . .
C3 C 0.3001(5) 0.3677(4) 0.58816(7) 0.0440(5) Uani 1 1 d . . . . .


_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
Cl1 C3 1.735(2) . ?
O2 C7 1.382(2) 2_656 ?
O2 C7 1.382(2) . ?
O1 C7 1.187(3) . ?
C6 C5 1.388(3) . ?
C6 C1 1.391(3) . ?
C6 C7 1.472(3) . ?
C5 C4 1.376(3) . ?
C1 C2 1.376(3) . ?
C4 C3 1.380(3) . ?
C2 C3 1.368(3) . ?

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
C7 O2 C7 121.8(2) 2_656 . ?
C5 C6 C1 119.32(18) . . ?
C5 C6 C7 118.15(18) . . ?
C1 C6 C7 122.52(17) . . ?
C4 C5 C6 120.30(19) . . ?
O1 C7 O2 121.79(19) . . ?
O1 C7 C6 126.89(19) . . ?
O2 C7 C6 111.21(17) . . ?
C2 C1 C6 120.48(18) . . ?
C5 C4 C3 119.03(18) . . ?
C3 C2 C1 119.06(19) . . ?
C2 C3 C4 121.81(18) . . ?
C2 C3 Cl1 118.98(17) . . ?
C4 C3 Cl1 119.21(15) . . ?

_refine_diff_density_max         0.186
_refine_diff_density_min         -0.188
_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_4-MethoxybenzoicAnhydride
_database_code_depnum_ccdc_archive 'CCDC 2483964'
loop_
_audit_author_name
_audit_author_address
'SAYANTA ROY'
;IIT GUWAHATI
India
;
_audit_update_record             
;
2025-08-31 deposited with the CCDC.	2026-01-02 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         'C16 H14 O5'
_chemical_formula_sum            'C16 H14 O5'
_chemical_formula_weight         286.27

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           19
_space_group_name_H-M_alt        'P 21 21 21'
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   3.984(2)
_cell_length_b                   11.356(6)
_cell_length_c                   30.713(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1389.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    8196
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.24

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.102
_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      297(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 ?
_diffrn_reflns_number            16435
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.326
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             2386
_reflns_number_gt                1862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.643
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.973

_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1000P)²+0.2384P] 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 
;
 Flack x determined using 549 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2386
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.2158
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_restrained_S_all      1.399
_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 0.2394(15) 0.8122(4) 0.85721(15) 0.0760(15) Uani 1 1 d . . . . .
O5 O 0.4804(16) 0.3936(4) 0.52059(14) 0.0774(15) Uani 1 1 d . . . . .
O3 O 0.3785(15) 0.8099(3) 0.65291(14) 0.0754(15) Uani 1 1 d . . . . .
O4 O 0.552(2) 0.9164(4) 0.59449(18) 0.107(2) Uani 1 1 d . . . . .
C10 C 0.6242(17) 0.7036(5) 0.54622(19) 0.0567(16) Uani 1 1 d . . . . .
H10 H 0.717361 0.771056 0.534056 0.068 Uiso 1 1 calc R U . . .
O2 O 0.158(2) 0.9912(5) 0.6628(2) 0.105(2) Uani 1 1 d . . . . .
C11 C 0.6337(18) 0.5999(5) 0.52319(19) 0.0582(16) Uani 1 1 d . . . . .
H11 H 0.736966 0.597169 0.496050 0.070 Uiso 1 1 calc R U . . .
C2 C 0.1376(19) 0.9321(5) 0.7977(2) 0.0668(19) Uani 1 1 d . . . . .
H2 H 0.054188 0.988398 0.816813 0.080 Uiso 1 1 calc R U . . .
C3 C 0.1402(18) 0.9537(5) 0.7537(2) 0.0611(17) Uani 1 1 d . . . . .
H3 H 0.054152 1.024459 0.743371 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3929(17) 0.7679(4) 0.74067(19) 0.0523(15) Uani 1 1 d . . . . .
H5 H 0.481753 0.712465 0.721578 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4786(16) 0.7099(5) 0.58723(19) 0.0520(15) Uani 1 1 d . . . . .
C1 C 0.2604(17) 0.8258(5) 0.8134(2) 0.0554(16) Uani 1 1 d . . . . .
C4 C 0.2683(16) 0.8724(4) 0.7244(2) 0.0520(15) Uani 1 1 d . . . . .
C14 C 0.3401(19) 0.6073(5) 0.60466(19) 0.0578(17) Uani 1 1 d . . . . .
H14 H 0.245511 0.608850 0.632340 0.069 Uiso 1 1 calc R U . . .
C8 C 0.474(2) 0.8242(5) 0.6096(2) 0.0675(19) Uani 1 1 d . . . . .
C15 C 0.384(2) 0.7089(6) 0.8761(2) 0.082(2) Uani 1 1 d . . . . .
H15A H 0.255858 0.641126 0.867582 0.123 Uiso 1 1 calc R U . . .
H15B H 0.382129 0.715921 0.907234 0.123 Uiso 1 1 calc R U . . .
H15C H 0.611055 0.700399 0.866117 0.123 Uiso 1 1 calc R U . . .
C6 C 0.3880(17) 0.7439(5) 0.7848(2) 0.0557(16) Uani 1 1 d . . . . .
H6 H 0.470824 0.672643 0.795094 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4890(16) 0.4998(5) 0.54057(19) 0.0552(15) Uani 1 1 d . . . . .
C13 C 0.3420(18) 0.5040(5) 0.5814(2) 0.0611(17) Uani 1 1 d . . . . .
H13 H 0.244313 0.436720 0.593104 0.073 Uiso 1 1 calc R U . . .
C16 C 0.627(3) 0.3857(6) 0.4779(2) 0.089(3) Uani 1 1 d . . . . .
H16A H 0.501857 0.433795 0.458031 0.134 Uiso 1 1 calc R U . . .
H16B H 0.622102 0.305290 0.468253 0.134 Uiso 1 1 calc R U . . .
H16C H 0.855363 0.412578 0.479032 0.134 Uiso 1 1 calc R U . . .
C7 C 0.263(2) 0.9018(5) 0.6777(2) 0.0666(19) Uani 1 1 d . . . . .


_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 1.357(7) . ?
O1 C15 1.429(8) . ?
O5 C12 1.354(7) . ?
O5 C16 1.437(9) . ?
O3 C7 1.372(8) . ?
O3 C8 1.394(8) . ?
O4 C8 1.186(7) . ?
C10 C11 1.373(8) . ?
C10 C9 1.389(9) . ?
O2 C7 1.190(8) . ?
C11 C12 1.382(8) . ?
C2 C3 1.371(10) . ?
C2 C1 1.390(9) . ?
C3 C4 1.387(8) . ?
C5 C4 1.380(8) . ?
C5 C6 1.381(8) . ?
C9 C14 1.396(8) . ?
C9 C8 1.468(9) . ?
C1 C6 1.376(8) . ?
C4 C7 1.473(9) . ?
C14 C13 1.373(8) . ?
C12 C13 1.385(9) . ?

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
C1 O1 C15 118.1(5) . . ?
C12 O5 C16 117.3(5) . . ?
C7 O3 C8 122.2(5) . . ?
C11 C10 C9 121.5(5) . . ?
C10 C11 C12 119.6(6) . . ?
C3 C2 C1 119.6(6) . . ?
C2 C3 C4 121.5(6) . . ?
C4 C5 C6 121.2(5) . . ?
C10 C9 C14 118.0(5) . . ?
C10 C9 C8 118.4(5) . . ?
C14 C9 C8 123.6(5) . . ?
O1 C1 C6 125.4(6) . . ?
O1 C1 C2 114.9(5) . . ?
C6 C1 C2 119.6(6) . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C7 123.5(5) . . ?
C3 C4 C7 118.4(5) . . ?
C13 C14 C9 120.7(6) . . ?
O4 C8 O3 123.2(6) . . ?
O4 C8 C9 126.4(6) . . ?
O3 C8 C9 110.3(5) . . ?
C1 C6 C5 119.9(6) . . ?
O5 C12 C11 124.7(6) . . ?
O5 C12 C13 115.5(5) . . ?
C11 C12 C13 119.8(5) . . ?
C14 C13 C12 120.2(5) . . ?
O2 C7 O3 123.6(7) . . ?
O2 C7 C4 125.0(6) . . ?
O3 C7 C4 111.3(5) . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.242

