# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_gz191230
_database_code_depnum_ccdc_archive 'CCDC 1985254'
loop_
_audit_author_name
_audit_author_address
'Jia-Yi Gu'
;Southwest University
China
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 O2'
_chemical_formula_weight         328.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   5.97592(10)
_cell_length_b                   22.3752(5)
_cell_length_c                   13.3264(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.3628(17)
_cell_angle_gamma                90
_cell_volume                     1767.21(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.609
_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     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9939
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.885
_diffrn_reflns_theta_max         71.759
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3393
_reflns_number_gt                2995
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0679P)²+0.3714P] 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         3393
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
O2 O 0.8630(2) 0.19005(6) 0.04379(10) 0.0717(4) Uani 1 1 d . . . . .
C18 C 1.2169(2) 0.32059(6) 0.04568(11) 0.0464(3) Uani 1 1 d . . . . .
C1 C 1.5343(3) -0.03254(7) 0.18161(11) 0.0501(4) Uani 1 1 d . . . . .
C10 C 1.1168(3) 0.12519(7) 0.15383(12) 0.0515(4) Uani 1 1 d . . . . .
C8 C 1.2548(3) 0.03555(8) 0.08219(12) 0.0581(4) Uani 1 1 d . . . . .
H8 H 1.254685 0.010302 0.026750 0.070 Uiso 1 1 calc R U . . .
C7 C 1.3881(2) 0.02124(7) 0.17252(11) 0.0490(3) Uani 1 1 d . . . . .
C11 C 1.3799(3) 0.06018(7) 0.25376(11) 0.0541(4) Uani 1 1 d . . . . .
H11 H 1.465348 0.051667 0.315440 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1231(3) 0.08631(8) 0.07316(13) 0.0600(4) Uani 1 1 d . . . . .
H9 H 1.036654 0.094677 0.011672 0.072 Uiso 1 1 calc R U . . .
O1 O 0.8952(3) 0.24753(6) -0.08871(10) 0.0873(5) Uani 1 1 d . . . . .
C23 C 1.4045(3) 0.33827(8) 0.00278(13) 0.0587(4) Uani 1 1 d . . . . .
H23 H 1.508043 0.309795 -0.012811 0.070 Uiso 1 1 calc R U . . .
C12 C 1.2483(3) 0.11096(7) 0.24476(12) 0.0555(4) Uani 1 1 d . . . . .
H12 H 1.247140 0.136117 0.300244 0.067 Uiso 1 1 calc R U . . .
C16 C 1.1716(3) 0.25550(6) 0.06353(11) 0.0480(3) Uani 1 1 d . . . . .
H16 H 1.303599 0.232367 0.049887 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9735(3) 0.18151(8) 0.14776(13) 0.0594(4) Uani 1 1 d . . . . .
C15 C 1.1150(3) 0.23849(7) 0.16768(12) 0.0583(4) Uani 1 1 d . . . . .
H15A H 1.029145 0.269802 0.195546 0.070 Uiso 1 1 calc R U . . .
H15B H 1.250859 0.230753 0.213943 0.070 Uiso 1 1 calc R U . . .
C6 C 1.7551(3) -0.02959(9) 0.23062(13) 0.0611(4) Uani 1 1 d . . . . .
H6 H 1.811170 0.006525 0.257757 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1047(3) 0.42352(8) 0.05044(14) 0.0629(4) Uani 1 1 d . . . . .
H20 H 1.003865 0.452330 0.067421 0.075 Uiso 1 1 calc R U . . .
C2 C 1.4579(3) -0.08730(8) 0.14177(13) 0.0602(4) Uani 1 1 d . . . . .
H2 H 1.311867 -0.090403 0.108374 0.072 Uiso 1 1 calc R U . . .
C19 C 1.0677(3) 0.36422(7) 0.06989(13) 0.0559(4) Uani 1 1 d . . . . .
H19 H 0.941305 0.353235 0.099626 0.067 Uiso 1 1 calc R U . . .
C17 C 0.9667(3) 0.23241(7) -0.00457(13) 0.0574(4) Uani 1 1 d . . . . .
C21 C 1.2897(3) 0.44033(8) 0.00609(14) 0.0642(4) Uani 1 1 d . . . . .
H21 H 1.313000 0.480387 -0.008073 0.077 Uiso 1 1 calc R U . . .
C22 C 1.4400(3) 0.39796(9) -0.01726(15) 0.0679(5) Uani 1 1 d . . . . .
H22 H 1.566423 0.409329 -0.046684 0.082 Uiso 1 1 calc R U . . .
C5 C 1.8907(3) -0.07954(10) 0.23920(14) 0.0721(5) Uani 1 1 d . . . . .
H5 H 2.037264 -0.076831 0.272081 0.086 Uiso 1 1 calc R U . . .
C3 C 1.5953(4) -0.13735(9) 0.15092(14) 0.0700(5) Uani 1 1 d . . . . .
H3 H 1.540926 -0.173671 0.123981 0.084 Uiso 1 1 calc R U . . .
C4 C 1.8113(4) -0.13351(10) 0.19959(14) 0.0731(5) Uani 1 1 d . . . . .
H4 H 1.903680 -0.167110 0.205805 0.088 Uiso 1 1 calc R U . . .
C14 C 0.7813(4) 0.17650(13) 0.2118(2) 0.1126(10) Uani 1 1 d . . . . .
H14A H 0.689829 0.211866 0.203361 0.169 Uiso 1 1 calc R U . . .
H14B H 0.841945 0.172273 0.281690 0.169 Uiso 1 1 calc R U . . .
H14C H 0.690683 0.142211 0.190745 0.169 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 C17 1.342(2) . ?
O2 C13 1.469(2) . ?
C18 C23 1.380(2) . ?
C18 C19 1.388(2) . ?
C18 C16 1.506(2) . ?
C1 C2 1.389(2) . ?
C1 C6 1.397(2) . ?
C1 C7 1.483(2) . ?
C10 C9 1.387(2) . ?
C10 C12 1.394(2) . ?
C10 C13 1.520(2) . ?
C8 C9 1.378(2) . ?
C8 C7 1.393(2) . ?
C7 C11 1.395(2) . ?
C11 C12 1.378(2) . ?
O1 C17 1.1965(19) . ?
C23 C22 1.384(2) . ?
C16 C17 1.518(2) . ?
C16 C15 1.518(2) . ?
C13 C14 1.520(3) . ?
C13 C15 1.534(2) . ?
C6 C5 1.376(3) . ?
C20 C21 1.371(3) . ?
C20 C19 1.375(2) . ?
C2 C3 1.385(3) . ?
C21 C22 1.369(3) . ?
C5 C4 1.377(3) . ?
C3 C4 1.371(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
C17 O2 C13 111.44(12) . . ?
C23 C18 C19 118.34(14) . . ?
C23 C18 C16 120.98(14) . . ?
C19 C18 C16 120.66(13) . . ?
C2 C1 C6 117.71(16) . . ?
C2 C1 C7 121.53(14) . . ?
C6 C1 C7 120.75(14) . . ?
C9 C10 C12 117.52(15) . . ?
C9 C10 C13 123.36(14) . . ?
C12 C10 C13 119.12(15) . . ?
C9 C8 C7 121.45(16) . . ?
C8 C7 C11 117.01(15) . . ?
C8 C7 C1 121.52(14) . . ?
C11 C7 C1 121.47(13) . . ?
C12 C11 C7 121.56(14) . . ?
C8 C9 C10 121.41(14) . . ?
C18 C23 C22 120.63(16) . . ?
C11 C12 C10 121.05(15) . . ?
C18 C16 C17 112.47(12) . . ?
C18 C16 C15 116.90(13) . . ?
C17 C16 C15 101.79(13) . . ?
O2 C13 C10 109.87(14) . . ?
O2 C13 C14 104.98(17) . . ?
C10 C13 C14 111.72(15) . . ?
O2 C13 C15 103.08(12) . . ?
C10 C13 C15 112.67(13) . . ?
C14 C13 C15 113.80(19) . . ?
C16 C15 C13 103.44(13) . . ?
C5 C6 C1 120.73(17) . . ?
C21 C20 C19 120.25(16) . . ?
C3 C2 C1 121.16(17) . . ?
C20 C19 C18 120.76(15) . . ?
O1 C17 O2 121.21(16) . . ?
O1 C17 C16 128.91(17) . . ?
O2 C17 C16 109.87(13) . . ?
C22 C21 C20 119.78(16) . . ?
C21 C22 C23 120.21(16) . . ?
C6 C5 C4 120.67(18) . . ?
C4 C3 C2 120.17(19) . . ?
C3 C4 C5 119.55(18) . . ?

_refine_diff_density_max         0.206
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_gz200102
_database_code_depnum_ccdc_archive 'CCDC 1985255'
loop_
_audit_author_name
_audit_author_address
'Jia-Yi Gu'
;Southwest University
China
;
_audit_update_record             
;
2020-02-20 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H20 O2'
_chemical_formula_weight         328.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   6.11677(9)
_cell_length_b                   21.9208(3)
_cell_length_c                   13.21139(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.7434(14)
_cell_angle_gamma                90
_cell_volume                     1759.19(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.611
_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     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13071
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.927
_diffrn_reflns_theta_max         71.912
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3412
_reflns_number_gt                3020
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0529P)²+0.2729P] 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         3412
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1121
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
O2 O 0.58322(16) 0.18045(4) 0.48598(7) 0.0582(3) Uani 1 1 d . . . . .
C6 C 0.3537(2) 0.32988(6) 0.45818(10) 0.0499(3) Uani 1 1 d . . . . .
C12 C 0.3629(2) 0.11693(6) 0.36346(10) 0.0485(3) Uani 1 1 d . . . . .
O1 O 0.6623(2) 0.25507(5) 0.59736(8) 0.0697(3) Uani 1 1 d . . . . .
C15 C 0.0947(2) 0.01255(6) 0.33043(10) 0.0486(3) Uani 1 1 d . . . . .
C17 C 0.3532(2) 0.07409(6) 0.43949(10) 0.0549(3) Uani 1 1 d . . . . .
H17 H 0.435669 0.079852 0.502502 0.066 Uiso 1 1 calc R U . . .
C18 C -0.0500(2) -0.04176(6) 0.31463(10) 0.0507(3) Uani 1 1 d . . . . .
C9 C 0.5062(2) 0.17338(6) 0.37685(10) 0.0517(3) Uani 1 1 d . . . . .
C14 C 0.1042(2) 0.05614(6) 0.25436(10) 0.0534(3) Uani 1 1 d . . . . .
H14 H 0.020580 0.050629 0.191554 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5892(2) 0.23942(6) 0.51305(10) 0.0518(3) Uani 1 1 d . . . . .
C7 C 0.4948(2) 0.27925(6) 0.42461(10) 0.0507(3) Uani 1 1 d . . . . .
H7 H 0.617155 0.297411 0.393460 0.061 Uiso 1 1 calc R U . . .
C13 C 0.2352(2) 0.10735(7) 0.27025(10) 0.0533(3) Uani 1 1 d . . . . .
H13 H 0.238237 0.135788 0.218198 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2223(2) 0.02267(6) 0.42311(10) 0.0545(3) Uani 1 1 d . . . . .
H16 H 0.219670 -0.005728 0.475254 0.065 Uiso 1 1 calc R U . . .
C19 C -0.2654(2) -0.03652(8) 0.26782(11) 0.0619(4) Uani 1 1 d . . . . .
H19 H -0.318354 0.001447 0.245104 0.074 Uiso 1 1 calc R U . . .
C8 C 0.3805(2) 0.23268(6) 0.35039(10) 0.0544(3) Uani 1 1 d . . . . .
H8A H 0.390746 0.244505 0.280357 0.065 Uiso 1 1 calc R U . . .
H8B H 0.226481 0.228420 0.360139 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4099(2) 0.39039(7) 0.44715(12) 0.0608(4) Uani 1 1 d . . . . .
H5 H 0.534429 0.400519 0.416592 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0234(3) -0.09925(7) 0.34763(12) 0.0603(4) Uani 1 1 d . . . . .
H23 H 0.166498 -0.103974 0.379143 0.072 Uiso 1 1 calc R U . . .
C1 C 0.1643(3) 0.31647(7) 0.50220(12) 0.0624(4) Uani 1 1 d . . . . .
H1 H 0.123818 0.275946 0.509395 0.075 Uiso 1 1 calc R U . . .
C2 C 0.0350(3) 0.36200(8) 0.53542(13) 0.0699(4) Uani 1 1 d . . . . .
H2 H -0.092555 0.352205 0.563823 0.084 Uiso 1 1 calc R U . . .
C3 C 0.0951(3) 0.42180(8) 0.52648(13) 0.0727(4) Uani 1 1 d . . . . .
H3 H 0.010638 0.452652 0.550659 0.087 Uiso 1 1 calc R U . . .
C22 C -0.1138(3) -0.14952(8) 0.33417(13) 0.0706(4) Uani 1 1 d . . . . .
H22 H -0.062187 -0.187663 0.356610 0.085 Uiso 1 1 calc R U . . .
C21 C -0.3257(3) -0.14344(8) 0.28791(13) 0.0744(5) Uani 1 1 d . . . . .
H21 H -0.417571 -0.177301 0.279086 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2798(3) 0.43605(7) 0.48183(15) 0.0747(5) Uani 1 1 d . . . . .
H4 H 0.318532 0.476714 0.474672 0.090 Uiso 1 1 calc R U . . .
C20 C -0.4013(3) -0.08686(9) 0.25466(12) 0.0734(5) Uani 1 1 d . . . . .
H20 H -0.544643 -0.082560 0.223188 0.088 Uiso 1 1 calc R U . . .
C10 C 0.7120(3) 0.16655(9) 0.32315(16) 0.0833(6) Uani 1 1 d . . . . .
H10A H 0.799210 0.202945 0.332783 0.125 Uiso 1 1 calc R U . . .
H10B H 0.670084 0.160072 0.251633 0.125 Uiso 1 1 calc R U . . .
H10C H 0.796320 0.132313 0.351179 0.125 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 C11 1.3405(16) . ?
O2 C9 1.4714(16) . ?
C6 C5 1.3822(19) . ?
C6 C1 1.388(2) . ?
C6 C7 1.5044(19) . ?
C12 C17 1.3814(19) . ?
C12 C13 1.3946(18) . ?
C12 C9 1.5149(19) . ?
O1 C11 1.2005(16) . ?
C15 C16 1.3903(18) . ?
C15 C14 1.3928(19) . ?
C15 C18 1.4838(19) . ?
C17 C16 1.385(2) . ?
C18 C23 1.3906(19) . ?
C18 C19 1.3925(19) . ?
C9 C10 1.523(2) . ?
C9 C8 1.5298(19) . ?
C14 C13 1.3809(19) . ?
C11 C7 1.5174(19) . ?
C7 C8 1.5269(19) . ?
C19 C20 1.380(2) . ?
C5 C4 1.389(2) . ?
C23 C22 1.384(2) . ?
C1 C2 1.377(2) . ?
C2 C3 1.370(2) . ?
C3 C4 1.371(3) . ?
C22 C21 1.373(3) . ?
C21 C20 1.377(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
C11 O2 C9 111.01(10) . . ?
C5 C6 C1 118.53(14) . . ?
C5 C6 C7 121.25(13) . . ?
C1 C6 C7 120.22(12) . . ?
C17 C12 C13 118.18(13) . . ?
C17 C12 C9 122.97(12) . . ?
C13 C12 C9 118.85(12) . . ?
C16 C15 C14 117.35(13) . . ?
C16 C15 C18 121.05(12) . . ?
C14 C15 C18 121.57(12) . . ?
C12 C17 C16 120.87(12) . . ?
C23 C18 C19 117.89(14) . . ?
C23 C18 C15 121.18(12) . . ?
C19 C18 C15 120.92(13) . . ?
O2 C9 C12 108.34(11) . . ?
O2 C9 C10 106.25(12) . . ?
C12 C9 C10 111.33(12) . . ?
O2 C9 C8 103.24(10) . . ?
C12 C9 C8 113.51(11) . . ?
C10 C9 C8 113.45(13) . . ?
C13 C14 C15 121.37(12) . . ?
O1 C11 O2 121.24(13) . . ?
O1 C11 C7 128.06(13) . . ?
O2 C11 C7 110.69(11) . . ?
C6 C7 C11 112.15(11) . . ?
C6 C7 C8 116.57(11) . . ?
C11 C7 C8 102.36(11) . . ?
C14 C13 C12 120.77(13) . . ?
C17 C16 C15 121.46(13) . . ?
C20 C19 C18 120.95(15) . . ?
C7 C8 C9 103.96(11) . . ?
C6 C5 C4 119.84(15) . . ?
C22 C23 C18 120.84(15) . . ?
C2 C1 C6 121.27(14) . . ?
C3 C2 C1 119.77(16) . . ?
C2 C3 C4 119.86(16) . . ?
C21 C22 C23 120.43(16) . . ?
C22 C21 C20 119.56(16) . . ?
C3 C4 C5 120.71(15) . . ?
C21 C20 C19 120.33(16) . . ?

_refine_diff_density_max         0.124
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.040

