# Supplementary Information (SI) for Chemical Science.
# 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_ad52582cr_120K_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2427013'
loop_
_audit_author_name
_audit_author_address
'Uday Maitra'
;Indian Institute of Science
India
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        1,2-di([1,1'-biphenyl]-4-yl)ethane-1,2-dione
_chemical_name_common            Diphenylbenzil
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 O'
_chemical_formula_sum            'C13 H9 O'
_chemical_formula_weight         181.20

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   22.76(2)
_cell_length_b                   3.955(4)
_cell_length_c                   22.51(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.86(4)
_cell_angle_gamma                90
_cell_volume                     1791(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      30.56

_exptl_crystal_description       block
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.084
_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      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24744
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.489
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2756
_reflns_number_gt                2527
_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 APEX4'
_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)+(0.0509P)²+1.9165P] 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         2756
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1230
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
O1 O 0.56617(4) -0.1039(3) 0.73917(4) 0.0236(2) Uani 1 1 d . . . . .
C1 C 0.34285(5) 0.4877(3) 0.45277(5) 0.0150(2) Uani 1 1 d . . . . .
C2 C 0.27392(5) 0.5017(3) 0.42749(5) 0.0174(2) Uani 1 1 d . . . . .
H2 H 0.254782 0.435540 0.455245 0.021 Uiso 1 1 calc R U . . .
C3 C 0.23300(6) 0.6111(3) 0.36222(6) 0.0199(2) Uani 1 1 d . . . . .
H3 H 0.186179 0.615695 0.345440 0.024 Uiso 1 1 calc R U . . .
C4 C 0.26039(6) 0.7136(3) 0.32155(6) 0.0213(2) Uani 1 1 d . . . . .
H4 H 0.232476 0.792157 0.277236 0.026 Uiso 1 1 calc R U . . .
C5 C 0.32879(6) 0.7009(3) 0.34585(6) 0.0224(3) Uani 1 1 d . . . . .
H5 H 0.347696 0.770739 0.318112 0.027 Uiso 1 1 calc R U . . .
C6 C 0.36960(6) 0.5862(3) 0.41070(6) 0.0191(2) Uani 1 1 d . . . . .
H6 H 0.416259 0.574399 0.426666 0.023 Uiso 1 1 calc R U . . .
C7 C 0.38638(5) 0.3740(3) 0.52254(5) 0.0140(2) Uani 1 1 d . . . . .
C8 C 0.44576(5) 0.1999(3) 0.53934(5) 0.0164(2) Uani 1 1 d . . . . .
H8 H 0.458354 0.154886 0.505389 0.020 Uiso 1 1 calc R U . . .
C9 C 0.48633(5) 0.0923(3) 0.60434(5) 0.0164(2) Uani 1 1 d . . . . .
H9 H 0.526468 -0.024155 0.614682 0.020 Uiso 1 1 calc R U . . .
C10 C 0.46837(5) 0.1548(3) 0.65503(5) 0.0148(2) Uani 1 1 d . . . . .
C11 C 0.40987(5) 0.3314(3) 0.63917(5) 0.0157(2) Uani 1 1 d . . . . .
H11 H 0.397516 0.377876 0.673247 0.019 Uiso 1 1 calc R U . . .
C12 C 0.36957(5) 0.4396(3) 0.57377(5) 0.0157(2) Uani 1 1 d . . . . .
H12 H 0.329909 0.560277 0.563670 0.019 Uiso 1 1 calc R U . . .
C13 C 0.51252(5) 0.0287(3) 0.72355(5) 0.0165(2) 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 C13 1.2201(17) . ?
C1 C2 1.398(2) . ?
C1 C6 1.3992(18) . ?
C1 C7 1.4816(19) . ?
C2 C3 1.3907(19) . ?
C3 C4 1.3871(19) . ?
C4 C5 1.389(2) . ?
C5 C6 1.390(2) . ?
C7 C12 1.3985(18) . ?
C7 C8 1.4023(19) . ?
C8 C9 1.3823(19) . ?
C9 C10 1.4018(18) . ?
C10 C11 1.3945(19) . ?
C10 C13 1.4793(19) . ?
C11 C12 1.3889(19) . ?
C13 C13 1.541(2) 2_656 ?

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
C2 C1 C6 118.31(11) . . ?
C2 C1 C7 120.72(10) . . ?
C6 C1 C7 120.97(12) . . ?
C3 C2 C1 120.82(11) . . ?
C4 C3 C2 120.16(13) . . ?
C3 C4 C5 119.75(12) . . ?
C4 C5 C6 120.09(11) . . ?
C5 C6 C1 120.85(13) . . ?
C12 C7 C8 118.00(11) . . ?
C12 C7 C1 120.81(12) . . ?
C8 C7 C1 121.19(10) . . ?
C9 C8 C7 121.30(11) . . ?
C8 C9 C10 120.16(12) . . ?
C11 C10 C9 119.12(11) . . ?
C11 C10 C13 122.54(10) . . ?
C9 C10 C13 118.34(12) . . ?
C12 C11 C10 120.29(11) . . ?
C11 C12 C7 121.12(12) . . ?
O1 C13 C10 123.10(11) . . ?
O1 C13 C13 117.32(12) . 2_656 ?
C10 C13 C13 119.27(13) . 2_656 ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_ad52582cr_RT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2427014'
loop_
_audit_author_name
_audit_author_address
'Uday Maitra'
;Indian Institute of Science
India
;
_audit_update_record             
;
2025-02-26 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        1,2-di([1,1'-biphenyl]-4-yl)ethane-1,2-dione
_chemical_name_common            Diphenylbenzil
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H9 O'
_chemical_formula_sum            'C13 H9 O'
_chemical_formula_weight         181.20

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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   22.8524(18)
_cell_length_b                   4.0599(3)
_cell_length_c                   22.5935(18)
_cell_angle_alpha                90
_cell_angle_beta                 118.082(3)
_cell_angle_gamma                90
_cell_volume                     1849.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5525
_cell_measurement_theta_min      3.49
_cell_measurement_theta_max      28.17

_exptl_crystal_description       block
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.081
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16881
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.486
_diffrn_reflns_theta_max         28.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2286
_reflns_number_gt                1915
_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 APEX4'
_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)+(0.0519P)²+1.1223P] 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         2286
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_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
O1 O 0.56547(6) 1.1011(4) 0.73909(6) 0.0619(4) Uani 1 1 d . . . . .
C1 C 0.34354(7) 0.5183(4) 0.45348(7) 0.0374(3) Uani 1 1 d . . . . .
C2 C 0.37012(9) 0.4263(5) 0.41170(8) 0.0500(4) Uani 1 1 d . . . . .
H2 H 0.415690 0.438627 0.427387 0.060 Uiso 1 1 calc R U . . .
C3 C 0.32954(10) 0.3169(5) 0.34719(8) 0.0609(5) Uani 1 1 d . . . . .
H3 H 0.347959 0.254732 0.319904 0.073 Uiso 1 1 calc R U . . .
C4 C 0.26210(10) 0.2996(5) 0.32318(8) 0.0579(5) Uani 1 1 d . . . . .
H4 H 0.234931 0.224938 0.279801 0.069 Uiso 1 1 calc R U . . .
C5 C 0.23487(9) 0.3927(5) 0.36336(8) 0.0537(4) Uani 1 1 d . . . . .
H5 H 0.189159 0.384171 0.346899 0.064 Uiso 1 1 calc R U . . .
C6 C 0.27520(8) 0.4992(4) 0.42821(8) 0.0451(4) Uani 1 1 d . . . . .
H6 H 0.256366 0.558735 0.455263 0.054 Uiso 1 1 calc R U . . .
C7 C 0.38704(7) 0.6300(4) 0.52347(7) 0.0354(3) Uani 1 1 d . . . . .
C8 C 0.37089(7) 0.5645(4) 0.57447(7) 0.0397(4) Uani 1 1 d . . . . .
H8 H 0.332472 0.446865 0.564662 0.048 Uiso 1 1 calc R U . . .
C9 C 0.41079(7) 0.6706(4) 0.63946(7) 0.0393(3) Uani 1 1 d . . . . .
H9 H 0.398976 0.623990 0.672729 0.047 Uiso 1 1 calc R U . . .
C10 C 0.46844(7) 0.8464(4) 0.65528(7) 0.0366(3) Uani 1 1 d . . . . .
C11 C 0.48566(7) 0.9101(4) 0.60475(7) 0.0419(4) Uani 1 1 d . . . . .
H11 H 0.524494 1.024306 0.614752 0.050 Uiso 1 1 calc R U . . .
C12 C 0.44535(7) 0.8044(4) 0.54006(7) 0.0418(4) Uani 1 1 d . . . . .
H12 H 0.457266 0.850215 0.506827 0.050 Uiso 1 1 calc R U . . .
C13 C 0.51229(7) 0.9708(4) 0.72365(7) 0.0427(4) 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 C13 1.2163(19) . ?
C1 C6 1.390(2) . ?
C1 C2 1.393(2) . ?
C1 C7 1.4880(19) . ?
C2 C3 1.382(2) . ?
C3 C4 1.374(3) . ?
C4 C5 1.373(3) . ?
C5 C6 1.383(2) . ?
C7 C8 1.391(2) . ?
C7 C12 1.395(2) . ?
C8 C9 1.383(2) . ?
C9 C10 1.389(2) . ?
C10 C11 1.396(2) . ?
C10 C13 1.479(2) . ?
C11 C12 1.379(2) . ?
C13 C13 1.537(3) 2_656 ?

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
C6 C1 C2 118.09(14) . . ?
C6 C1 C7 120.86(13) . . ?
C2 C1 C7 121.05(14) . . ?
C3 C2 C1 120.73(16) . . ?
C4 C3 C2 120.27(16) . . ?
C5 C4 C3 119.87(16) . . ?
C4 C5 C6 120.21(17) . . ?
C5 C6 C1 120.83(15) . . ?
C8 C7 C12 117.82(13) . . ?
C8 C7 C1 121.13(13) . . ?
C12 C7 C1 121.05(13) . . ?
C9 C8 C7 121.37(14) . . ?
C8 C9 C10 120.32(13) . . ?
C9 C10 C11 118.88(13) . . ?
C9 C10 C13 122.57(13) . . ?
C11 C10 C13 118.54(14) . . ?
C12 C11 C10 120.30(14) . . ?
C11 C12 C7 121.30(13) . . ?
O1 C13 C10 122.84(14) . . ?
O1 C13 C13 117.25(15) . 2_656 ?
C10 C13 C13 119.60(15) . 2_656 ?

_refine_diff_density_max         0.229
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.034

