# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_Ts_DB_119_reduced1_a
_database_code_depnum_ccdc_archive 'CCDC 2263930'
loop_
_audit_author_name
_audit_author_address
'Kishorkumar Sindogi'
;Indian Institute of Science Bangalore
India
;
_audit_update_record             
;
2023-05-18 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
3-phenyl-3-(2,4,6-trimethoxyphenyl)cycloheptan-1-one
_chemical_name_common            Cycloheptanone
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 O4'
_chemical_formula_sum            'C22 H26 O4'
_chemical_formula_weight         354.43

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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   7.9842(4)
_cell_length_b                   21.6573(12)
_cell_length_c                   21.6791(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3748.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9882
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      25.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.085
_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            94830
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.659
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_full        25.037
_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             3315
_reflns_number_gt                3113
_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)+(0.0435P)²+4.9479P] 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         3315
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1459
_refine_ls_wR_factor_gt          0.1436
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.289
_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 0.4993(2) 0.43054(8) 0.55386(8) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.6967(2) 0.55960(8) 0.72042(8) 0.0211(4) Uani 1 1 d . . . . .
O3 O 1.0098(2) 0.38711(8) 0.65349(8) 0.0171(4) Uani 1 1 d . . . . .
O4 O 1.0479(2) 0.24665(9) 0.66024(9) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.9325(3) 0.41190(11) 0.49198(11) 0.0156(5) Uani 1 1 d . . . . .
H2 H 0.982146 0.429403 0.527762 0.019 Uiso 1 1 calc R U . . .
C3 C 0.9860(3) 0.43100(12) 0.43432(11) 0.0182(6) Uani 1 1 d . . . . .
H3 H 1.070769 0.461594 0.430937 0.022 Uiso 1 1 calc R U . . .
C4 C 0.9162(3) 0.40565(12) 0.38138(12) 0.0192(6) Uani 1 1 d . . . . .
H4 H 0.952451 0.418725 0.341743 0.023 Uiso 1 1 calc R U . . .
C5 C 0.7929(3) 0.36098(12) 0.38725(12) 0.0197(6) Uani 1 1 d . . . . .
H5 H 0.744816 0.343165 0.351327 0.024 Uiso 1 1 calc R U . . .
C6 C 0.7388(3) 0.34198(12) 0.44521(11) 0.0179(6) Uani 1 1 d . . . . .
H6 H 0.654274 0.311290 0.448397 0.021 Uiso 1 1 calc R U . . .
C10 C 0.5860(3) 0.49657(11) 0.63680(11) 0.0151(5) Uani 1 1 d . . . . .
H10 H 0.490669 0.522300 0.631582 0.018 Uiso 1 1 calc R U . . .
C12 C 0.8457(3) 0.47323(11) 0.68803(11) 0.0134(5) Uani 1 1 d . . . . .
H12 H 0.927328 0.482991 0.718401 0.016 Uiso 1 1 calc R U . . .
C1 C 0.8070(3) 0.36737(11) 0.49866(11) 0.0138(5) Uani 1 1 d . . . . .
C7 C 0.7599(3) 0.34517(12) 0.56437(11) 0.0148(5) Uani 1 1 d . . . . .
C8 C 0.7455(3) 0.40332(11) 0.60653(11) 0.0129(5) Uani 1 1 d . . . . .
C9 C 0.6095(3) 0.44399(11) 0.59985(11) 0.0141(5) Uani 1 1 d . . . . .
C11 C 0.7056(3) 0.50977(11) 0.68094(11) 0.0146(5) Uani 1 1 d . . . . .
C13 C 0.8662(3) 0.42187(11) 0.65014(11) 0.0130(5) Uani 1 1 d . . . . .
C14 C 0.9021(3) 0.29883(11) 0.58151(11) 0.0155(5) Uani 1 1 d . . . . .
H14A H 0.892461 0.263467 0.552800 0.019 Uiso 1 1 calc R U . . .
H14B H 1.009682 0.319514 0.572072 0.019 Uiso 1 1 calc R U . . .
C15 C 0.9177(3) 0.27217(11) 0.64602(12) 0.0177(6) Uani 1 1 d . . . . .
C16 C 0.7744(3) 0.27504(12) 0.69098(12) 0.0216(6) Uani 1 1 d . . . . .
H16A H 0.756843 0.318626 0.703112 0.026 Uiso 1 1 calc R U . . .
H16B H 0.805847 0.251802 0.728561 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6085(4) 0.24911(13) 0.66637(13) 0.0252(6) Uani 1 1 d . . . . .
H17A H 0.632278 0.211052 0.642632 0.030 Uiso 1 1 calc R U . . .
H17B H 0.537151 0.237450 0.701860 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5107(3) 0.29345(13) 0.62534(13) 0.0227(6) Uani 1 1 d . . . . .
H18A H 0.495070 0.332747 0.647941 0.027 Uiso 1 1 calc R U . . .
H18B H 0.398211 0.275742 0.617775 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5922(3) 0.30768(12) 0.56299(12) 0.0175(6) Uani 1 1 d . . . . .
H19A H 0.510409 0.330932 0.537719 0.021 Uiso 1 1 calc R U . . .
H19B H 0.613652 0.268026 0.541696 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3490(3) 0.46586(13) 0.54835(13) 0.0232(6) Uani 1 1 d . . . . .
H20A H 0.283356 0.450601 0.513322 0.035 Uiso 1 1 calc R U . . .
H20B H 0.377313 0.509381 0.541673 0.035 Uiso 1 1 calc R U . . .
H20C H 0.283089 0.461845 0.586281 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5753(4) 0.60624(12) 0.70649(13) 0.0254(6) Uani 1 1 d . . . . .
H21A H 0.589286 0.641076 0.734879 0.038 Uiso 1 1 calc R U . . .
H21B H 0.462422 0.589065 0.711076 0.038 Uiso 1 1 calc R U . . .
H21C H 0.591095 0.620495 0.663984 0.038 Uiso 1 1 calc R U . . .
C22 C 1.1283(3) 0.40062(13) 0.70059(12) 0.0230(6) Uani 1 1 d . . . . .
H22A H 1.220105 0.370616 0.698834 0.034 Uiso 1 1 calc R U . . .
H22B H 1.073575 0.398233 0.740975 0.034 Uiso 1 1 calc R U . . .
H22C H 1.173017 0.442304 0.694397 0.034 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 C9 1.361(3) . ?
O1 C20 1.428(3) . ?
O2 C11 1.379(3) . ?
O2 C21 1.432(3) . ?
O3 C13 1.373(3) . ?
O3 C22 1.423(3) . ?
O4 C15 1.217(3) . ?
C2 C3 1.384(4) . ?
C2 C1 1.398(4) . ?
C3 C4 1.389(4) . ?
C4 C5 1.386(4) . ?
C5 C6 1.391(4) . ?
C6 C1 1.393(3) . ?
C10 C11 1.382(4) . ?
C10 C9 1.405(3) . ?
C12 C11 1.379(4) . ?
C12 C13 1.393(3) . ?
C1 C7 1.550(3) . ?
C7 C8 1.560(3) . ?
C7 C14 1.560(3) . ?
C7 C19 1.566(3) . ?
C8 C9 1.406(3) . ?
C8 C13 1.408(3) . ?
C14 C15 1.518(3) . ?
C15 C16 1.505(4) . ?
C16 C17 1.535(4) . ?
C17 C18 1.524(4) . ?
C18 C19 1.531(4) . ?

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 O1 C20 119.3(2) . . ?
C11 O2 C21 117.1(2) . . ?
C13 O3 C22 118.73(19) . . ?
C3 C2 C1 121.4(2) . . ?
C2 C3 C4 120.3(2) . . ?
C5 C4 C3 119.0(2) . . ?
C4 C5 C6 120.6(2) . . ?
C5 C6 C1 120.9(2) . . ?
C11 C10 C9 118.0(2) . . ?
C11 C12 C13 119.2(2) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 C7 123.2(2) . . ?
C2 C1 C7 118.9(2) . . ?
C1 C7 C8 107.82(19) . . ?
C1 C7 C14 103.98(19) . . ?
C8 C7 C14 115.7(2) . . ?
C1 C7 C19 110.54(19) . . ?
C8 C7 C19 111.5(2) . . ?
C14 C7 C19 107.1(2) . . ?
C9 C8 C13 114.8(2) . . ?
C9 C8 C7 120.1(2) . . ?
C13 C8 C7 125.0(2) . . ?
O1 C9 C10 120.3(2) . . ?
O1 C9 C8 116.1(2) . . ?
C10 C9 C8 123.5(2) . . ?
C12 C11 O2 114.9(2) . . ?
C12 C11 C10 121.3(2) . . ?
O2 C11 C10 123.8(2) . . ?
O3 C13 C12 120.3(2) . . ?
O3 C13 C8 116.8(2) . . ?
C12 C13 C8 122.9(2) . . ?
C15 C14 C7 121.6(2) . . ?
O4 C15 C16 120.3(2) . . ?
O4 C15 C14 118.4(2) . . ?
C16 C15 C14 121.2(2) . . ?
C15 C16 C17 114.6(2) . . ?
C18 C17 C16 114.5(2) . . ?
C17 C18 C19 115.1(2) . . ?
C18 C19 C7 116.8(2) . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.063



####################################################################### 
# 
# 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_TS_DB_PM8_Reduced1_a
_database_code_depnum_ccdc_archive 'CCDC 2264117'
loop_
_audit_author_name
_audit_author_address
'Kishorkumar Sindogi'
;Indian Institute of Science Bangalore
India
;
_audit_update_record             
;
2023-05-19 deposited with the CCDC.	2023-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        
5a,5b-diphenyldodecahydrocyclobuta[1,2:3,4]di[7]annulene-1,10-dione
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 O2'
_chemical_formula_sum            'C26 H28 O2'
_chemical_formula_weight         372.48

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           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                   8.0064(7)
_cell_length_b                   24.8727(17)
_cell_length_c                   10.4677(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.575(3)
_cell_angle_gamma                90
_cell_volume                     1951.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9898
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      28.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.078
_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            66723
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4864
_reflns_number_gt                4302
_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)+(0.0570P)²+1.6982P] 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         4864
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1542
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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 0.24611(18) 0.42979(6) 0.27496(14) 0.0200(3) Uani 1 1 d . . . . .
O2 O 0.31689(19) 0.51655(5) 0.54055(15) 0.0199(3) Uani 1 1 d . . . . .
C2 C 0.1366(2) 0.31068(7) 0.38686(19) 0.0146(4) Uani 1 1 d . . . . .
H2 H 0.132002 0.342322 0.334889 0.018 Uiso 1 1 calc R U . . .
C3 C 0.0077(2) 0.27073(7) 0.33555(19) 0.0157(4) Uani 1 1 d . . . . .
H3 H -0.082467 0.275440 0.248534 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0091(3) 0.22466(7) 0.4088(2) 0.0163(4) Uani 1 1 d . . . . .
H4 H -0.079706 0.197833 0.373382 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1425(3) 0.21813(7) 0.5353(2) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.144976 0.186665 0.587356 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2723(3) 0.25737(7) 0.58602(19) 0.0172(4) Uani 1 1 d . . . . .
H6 H 0.363751 0.251991 0.672145 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2765(2) 0.42322(7) 0.56972(17) 0.0114(3) Uani 1 1 d . . . . .
H9 H 0.154391 0.410452 0.513327 0.014 Uiso 1 1 calc R U . . .
C10 C 0.4039(2) 0.40175(7) 0.50330(18) 0.0115(3) Uani 1 1 d . . . . .
H10 H 0.520535 0.420312 0.548861 0.014 Uiso 1 1 calc R U . . .
C22 C 0.6093(2) 0.44743(7) 0.81511(19) 0.0152(4) Uani 1 1 d . . . . .
H22 H 0.566458 0.472426 0.742208 0.018 Uiso 1 1 calc R U . . .
C23 C 0.7620(3) 0.45983(8) 0.9264(2) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.819461 0.493481 0.929530 0.023 Uiso 1 1 calc R U . . .
C24 C 0.8305(3) 0.42357(9) 1.0322(2) 0.0220(4) Uani 1 1 d . . . . .
H24 H 0.936010 0.431629 1.107066 0.026 Uiso 1 1 calc R U . . .
C25 C 0.7420(3) 0.37515(9) 1.0267(2) 0.0242(4) Uani 1 1 d . . . . .
H25 H 0.787313 0.349890 1.098673 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5881(3) 0.36320(8) 0.9172(2) 0.0205(4) Uani 1 1 d . . . . .
H26 H 0.529094 0.329964 0.916080 0.025 Uiso 1 1 calc R U . . .
C1 C 0.2719(2) 0.30466(7) 0.51345(18) 0.0127(3) Uani 1 1 d . . . . .
C7 C 0.4139(2) 0.34699(7) 0.58070(17) 0.0113(3) Uani 1 1 d . . . . .
C8 C 0.3535(2) 0.38207(7) 0.68920(18) 0.0117(3) Uani 1 1 d . . . . .
C11 C 0.6011(2) 0.32262(7) 0.62458(19) 0.0146(4) Uani 1 1 d . . . . .
H11A H 0.607029 0.290994 0.683444 0.018 Uiso 1 1 calc R U . . .
H11B H 0.688927 0.349381 0.678993 0.018 Uiso 1 1 calc R U . . .
C12 C 0.6512(3) 0.30529(8) 0.5016(2) 0.0186(4) Uani 1 1 d . . . . .
H12A H 0.766402 0.285888 0.536090 0.022 Uiso 1 1 calc R U . . .
H12B H 0.559981 0.279590 0.446292 0.022 Uiso 1 1 calc R U . . .
C13 C 0.6676(3) 0.35090(8) 0.4080(2) 0.0184(4) Uani 1 1 d . . . . .
H13A H 0.729867 0.381308 0.466451 0.022 Uiso 1 1 calc R U . . .
H13B H 0.745091 0.338163 0.358490 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4948(3) 0.37249(8) 0.3026(2) 0.0189(4) Uani 1 1 d . . . . .
H14A H 0.527721 0.395801 0.238504 0.023 Uiso 1 1 calc R U . . .
H14B H 0.427981 0.341522 0.249378 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3684(2) 0.40401(7) 0.35350(18) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.2083(3) 0.36102(7) 0.73975(19) 0.0157(4) Uani 1 1 d . . . . .
H16A H 0.256303 0.330635 0.803150 0.019 Uiso 1 1 calc R U . . .
H16B H 0.106947 0.347437 0.661172 0.019 Uiso 1 1 calc R U . . .
C17 C 0.1413(3) 0.40512(8) 0.8132(2) 0.0200(4) Uani 1 1 d . . . . .
H17A H 0.056542 0.388609 0.851396 0.024 Uiso 1 1 calc R U . . .
H17B H 0.244241 0.418545 0.890834 0.024 Uiso 1 1 calc R U . . .
C18 C 0.0495(3) 0.45331(8) 0.7252(2) 0.0193(4) Uani 1 1 d . . . . .
H18A H -0.025120 0.471324 0.770464 0.023 Uiso 1 1 calc R U . . .
H18B H -0.031989 0.439433 0.636595 0.023 Uiso 1 1 calc R U . . .
C19 C 0.1705(3) 0.49601(7) 0.6963(2) 0.0182(4) Uani 1 1 d . . . . .
H19A H 0.097821 0.528673 0.662163 0.022 Uiso 1 1 calc R U . . .
H19B H 0.264112 0.505580 0.784197 0.022 Uiso 1 1 calc R U . . .
C20 C 0.2612(2) 0.48195(7) 0.59698(18) 0.0134(3) Uani 1 1 d . . . . .
C21 C 0.5181(2) 0.39915(7) 0.80854(18) 0.0137(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 C15 1.217(2) . ?
O2 C20 1.214(2) . ?
C2 C1 1.394(2) . ?
C2 C3 1.397(3) . ?
C3 C4 1.377(3) . ?
C4 C5 1.388(3) . ?
C5 C6 1.388(3) . ?
C6 C1 1.399(2) . ?
C9 C20 1.502(2) . ?
C9 C10 1.518(2) . ?
C9 C8 1.565(2) . ?
C10 C15 1.493(2) . ?
C10 C7 1.572(2) . ?
C22 C21 1.395(3) . ?
C22 C23 1.395(3) . ?
C23 C24 1.384(3) . ?
C24 C25 1.388(3) . ?
C25 C26 1.388(3) . ?
C26 C21 1.400(3) . ?
C1 C7 1.528(2) . ?
C7 C11 1.531(2) . ?
C7 C8 1.634(2) . ?
C8 C21 1.523(2) . ?
C8 C16 1.529(2) . ?
C11 C12 1.538(3) . ?
C12 C13 1.534(3) . ?
C13 C14 1.533(3) . ?
C14 C15 1.517(3) . ?
C16 C17 1.540(3) . ?
C17 C18 1.533(3) . ?
C18 C19 1.538(3) . ?
C19 C20 1.504(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
C1 C2 C3 120.75(17) . . ?
C4 C3 C2 121.20(17) . . ?
C3 C4 C5 118.77(17) . . ?
C4 C5 C6 120.30(17) . . ?
C5 C6 C1 121.63(17) . . ?
C20 C9 C10 122.82(15) . . ?
C20 C9 C8 121.31(14) . . ?
C10 C9 C8 89.82(13) . . ?
C15 C10 C9 123.87(15) . . ?
C15 C10 C7 122.01(14) . . ?
C9 C10 C7 89.40(13) . . ?
C21 C22 C23 121.45(18) . . ?
C24 C23 C22 120.59(19) . . ?
C23 C24 C25 118.63(18) . . ?
C24 C25 C26 120.83(19) . . ?
C25 C26 C21 121.30(19) . . ?
C2 C1 C6 117.35(16) . . ?
C2 C1 C7 124.59(16) . . ?
C6 C1 C7 118.01(16) . . ?
C1 C7 C11 110.92(14) . . ?
C1 C7 C10 117.69(14) . . ?
C11 C7 C10 111.40(14) . . ?
C1 C7 C8 109.53(14) . . ?
C11 C7 C8 120.05(14) . . ?
C10 C7 C8 85.51(12) . . ?
C21 C8 C16 110.83(14) . . ?
C21 C8 C9 117.21(14) . . ?
C16 C8 C9 111.52(14) . . ?
C21 C8 C7 109.68(14) . . ?
C16 C8 C7 120.28(14) . . ?
C9 C8 C7 85.60(12) . . ?
C7 C11 C12 112.07(15) . . ?
C13 C12 C11 115.67(15) . . ?
C14 C13 C12 117.42(16) . . ?
C15 C14 C13 118.22(16) . . ?
O1 C15 C10 122.68(17) . . ?
O1 C15 C14 120.85(17) . . ?
C10 C15 C14 116.46(15) . . ?
C8 C16 C17 111.67(15) . . ?
C18 C17 C16 115.77(16) . . ?
C17 C18 C19 117.11(16) . . ?
C20 C19 C18 117.80(16) . . ?
O2 C20 C9 121.91(16) . . ?
O2 C20 C19 121.39(16) . . ?
C9 C20 C19 116.70(15) . . ?
C22 C21 C26 117.18(17) . . ?
C22 C21 C8 124.58(16) . . ?
C26 C21 C8 118.18(16) . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.062



