# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_1510a_0m
_database_code_depnum_ccdc_archive 'CCDC 1945249'
loop_
_audit_author_name
_audit_author_address
'Xinwei He'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-08-04 deposited with the CCDC.	2019-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Cl O2'
_chemical_formula_weight         397.85

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'
Cl Cl 0.1484 0.1585 '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                   13.0387(8)
_cell_length_b                   10.1877(6)
_cell_length_c                   15.2240(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.358(2)
_cell_angle_gamma                90
_cell_volume                     1975.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.65

_exptl_crystal_description       block
_exptl_crystal_colour            colroless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             828
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/4'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57048
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.317
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4698
_reflns_number_gt                3704
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0596P)²+0.7549P] 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         4698
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.35292(12) 0.45186(15) 0.40927(11) 0.0334(3) Uani 1 1 d . . . . .
C2 C 0.28494(13) 0.35404(17) 0.42722(12) 0.0410(4) Uani 1 1 d . . . . .
H2 H 0.243475 0.365771 0.469288 0.049 Uiso 1 1 calc R U . . .
C3 C 0.28300(13) 0.24094(17) 0.37966(12) 0.0421(4) Uani 1 1 d . . . . .
H3 H 0.238575 0.173578 0.389372 0.051 Uiso 1 1 calc R U . . .
C4 C 0.34654(13) 0.22188(15) 0.31550(11) 0.0371(4) Uani 1 1 d . . . . .
C5 C 0.34309(15) 0.10271(17) 0.26715(13) 0.0473(4) Uani 1 1 d . . . . .
H5 H 0.297921 0.036278 0.276979 0.057 Uiso 1 1 calc R U . . .
C6 C 0.40452(16) 0.08372(18) 0.20674(14) 0.0525(5) Uani 1 1 d . . . . .
H6 H 0.400703 0.004871 0.175426 0.063 Uiso 1 1 calc R U . . .
C7 C 0.47364(15) 0.18193(19) 0.19117(13) 0.0490(4) Uani 1 1 d . . . . .
H7 H 0.515996 0.167476 0.150121 0.059 Uiso 1 1 calc R U . . .
C8 C 0.47924(13) 0.29896(17) 0.23593(11) 0.0389(4) Uani 1 1 d . . . . .
H8 H 0.525365 0.363482 0.224927 0.047 Uiso 1 1 calc R U . . .
C9 C 0.41581(12) 0.32300(15) 0.29865(10) 0.0325(3) Uani 1 1 d . . . . .
C10 C 0.41605(11) 0.44235(14) 0.34765(10) 0.0301(3) Uani 1 1 d . . . . .
C11 C 0.46621(11) 0.56969(14) 0.34817(10) 0.0311(3) Uani 1 1 d . . . . .
C12 C 0.43131(12) 0.64280(15) 0.41018(11) 0.0343(3) Uani 1 1 d . . . . .
C13 C 0.45825(13) 0.77778(17) 0.44536(14) 0.0438(4) Uani 1 1 d . . . . .
H13A H 0.478669 0.829043 0.398204 0.053 Uiso 1 1 calc R U . . .
H13B H 0.519050 0.771879 0.494675 0.053 Uiso 1 1 calc R U . . .
C14 C 0.37296(12) 0.85210(14) 0.47815(11) 0.0332(3) Uani 1 1 d . . . . .
C15 C 0.26916(14) 0.85220(17) 0.43217(12) 0.0415(4) Uani 1 1 d . . . . .
H15 H 0.249073 0.801379 0.380608 0.050 Uiso 1 1 calc R U . . .
C16 C 0.19509(14) 0.92702(18) 0.46208(13) 0.0449(4) Uani 1 1 d . . . . .
H16 H 0.125561 0.924412 0.430756 0.054 Uiso 1 1 calc R U . . .
C17 C 0.22198(14) 1.00567(16) 0.53752(12) 0.0407(4) Uani 1 1 d . . . . .
C18 C 0.32542(14) 1.00460(17) 0.58370(12) 0.0429(4) Uani 1 1 d . . . . .
H18 H 0.345612 1.056103 0.634924 0.051 Uiso 1 1 calc R U . . .
C19 C 0.39935(13) 0.92812(16) 0.55488(11) 0.0384(4) Uani 1 1 d . . . . .
H19 H 0.468234 0.927792 0.587769 0.046 Uiso 1 1 calc R U . . .
C20 C 0.54139(12) 0.61683(15) 0.29405(11) 0.0328(3) Uani 1 1 d . . . . .
C21 C 0.51012(14) 0.70628(16) 0.22441(12) 0.0401(4) Uani 1 1 d . . . . .
H21 H 0.441001 0.735642 0.210402 0.048 Uiso 1 1 calc R U . . .
C22 C 0.58144(16) 0.75192(17) 0.17574(13) 0.0459(4) Uani 1 1 d . . . . .
C23 C 0.68448(15) 0.71274(19) 0.19648(14) 0.0508(5) Uani 1 1 d . . . . .
H23 H 0.732281 0.746074 0.164815 0.061 Uiso 1 1 calc R U . . .
C24 C 0.71611(14) 0.6237(2) 0.26457(13) 0.0491(5) Uani 1 1 d . . . . .
H24 H 0.785666 0.595980 0.278491 0.059 Uiso 1 1 calc R U . . .
C25 C 0.64555(13) 0.57447(17) 0.31295(11) 0.0391(4) Uani 1 1 d . . . . .
C26 C 0.14064(18) 1.0894(2) 0.56830(17) 0.0644(6) Uani 1 1 d . . . . .
H26A H 0.174976 1.149341 0.613854 0.097 Uiso 1 1 calc R U . . .
H26B H 0.093828 1.034053 0.592456 0.097 Uiso 1 1 calc R U . . .
H26C H 0.101460 1.137917 0.518145 0.097 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53935(5) 0.85872(6) 0.08559(4) 0.0717(2) Uani 1 1 d . . . . .
O1 O 0.36272(8) 0.57324(11) 0.44949(8) 0.0374(3) Uani 1 1 d . . . . .
O2 O 0.68312(10) 0.48338(15) 0.37707(9) 0.0547(4) Uani 1 1 d . . . . .
H2A H 0.637625 0.465520 0.404920 0.082 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
C1 O1 1.3736(19) . ?
C1 C10 1.378(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.358(3) . ?
C3 C4 1.423(2) . ?
C4 C5 1.415(2) . ?
C4 C9 1.429(2) . ?
C5 C6 1.357(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.367(2) . ?
C8 C9 1.412(2) . ?
C9 C10 1.426(2) . ?
C10 C11 1.452(2) . ?
C11 C12 1.355(2) . ?
C11 C20 1.489(2) . ?
C12 O1 1.3745(18) . ?
C12 C13 1.490(2) . ?
C13 C14 1.516(2) . ?
C14 C19 1.382(2) . ?
C14 C15 1.384(2) . ?
C15 C16 1.382(2) . ?
C16 C17 1.383(3) . ?
C17 C18 1.381(3) . ?
C17 C26 1.511(2) . ?
C18 C19 1.382(2) . ?
C20 C21 1.391(2) . ?
C20 C25 1.395(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.372(3) . ?
C22 Cl1 1.745(2) . ?
C23 C24 1.373(3) . ?
C24 C25 1.389(2) . ?
C25 O2 1.360(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
O1 C1 C10 110.78(13) . . ?
O1 C1 C2 123.82(14) . . ?
C10 C1 C2 125.37(15) . . ?
C3 C2 C1 116.14(15) . . ?
C2 C3 C4 122.31(15) . . ?
C5 C4 C3 121.03(16) . . ?
C5 C4 C9 118.43(16) . . ?
C3 C4 C9 120.54(15) . . ?
C6 C5 C4 121.14(17) . . ?
C5 C6 C7 120.51(17) . . ?
C8 C7 C6 120.42(18) . . ?
C7 C8 C9 120.77(16) . . ?
C8 C9 C10 124.43(14) . . ?
C8 C9 C4 118.72(15) . . ?
C10 C9 C4 116.84(14) . . ?
C1 C10 C9 118.78(13) . . ?
C1 C10 C11 105.52(13) . . ?
C9 C10 C11 135.65(14) . . ?
C12 C11 C10 106.07(13) . . ?
C12 C11 C20 124.55(14) . . ?
C10 C11 C20 129.38(13) . . ?
C11 C12 O1 111.51(13) . . ?
C11 C12 C13 131.99(14) . . ?
O1 C12 C13 116.39(14) . . ?
C12 C13 C14 116.50(13) . . ?
C19 C14 C15 117.81(14) . . ?
C19 C14 C13 119.39(15) . . ?
C15 C14 C13 122.73(15) . . ?
C16 C15 C14 120.69(16) . . ?
C15 C16 C17 121.50(16) . . ?
C18 C17 C16 117.69(15) . . ?
C18 C17 C26 121.35(17) . . ?
C16 C17 C26 120.96(18) . . ?
C17 C18 C19 120.96(16) . . ?
C18 C19 C14 121.32(15) . . ?
C21 C20 C25 118.25(14) . . ?
C21 C20 C11 120.85(14) . . ?
C25 C20 C11 120.89(15) . . ?
C22 C21 C20 120.39(16) . . ?
C23 C22 C21 120.98(18) . . ?
C23 C22 Cl1 119.34(14) . . ?
C21 C22 Cl1 119.67(15) . . ?
C22 C23 C24 119.16(16) . . ?
C23 C24 C25 120.85(17) . . ?
O2 C25 C24 116.69(16) . . ?
O2 C25 C20 122.98(15) . . ?
C24 C25 C20 120.32(17) . . ?
C1 O1 C12 106.09(11) . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_lty642
_database_code_depnum_ccdc_archive 'CCDC 1945250'
loop_
_audit_author_name
_audit_author_address
'Xinwei He'
;Anhui Normal University
China
;
_audit_update_record             
;
2019-08-04 deposited with the CCDC.	2019-11-18 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            'C26 H18 O2'
_chemical_formula_weight         362.40

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                   5.6336(3)
_cell_length_b                   19.4288(10)
_cell_length_c                   16.8408(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.477(2)
_cell_angle_gamma                90
_cell_volume                     1837.67(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    96
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6987
_exptl_absorpt_correction_T_max  0.7456
_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                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28120
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.207
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3313
_reflns_number_gt                2501
_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 D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0591P)²+0.4508P] 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         3313
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.98882(19) 0.53132(6) 0.36621(7) 0.0430(3) Uani 1 1 d . . . . .
O2 O 0.6840(2) 0.68868(6) 0.31712(7) 0.0492(3) Uani 1 1 d . . . . .
C1 C 0.9785(3) 0.47743(8) 0.31326(10) 0.0393(4) Uani 1 1 d . . . . .
C2 C 1.1448(3) 0.42444(9) 0.31883(12) 0.0502(5) Uani 1 1 d . . . . .
H2A H 1.262331 0.421973 0.360691 0.060 Uiso 1 1 calc R U . . .
C3 C 1.1269(4) 0.37674(9) 0.26036(12) 0.0541(5) Uani 1 1 d . . . . .
H3A H 1.234765 0.340437 0.262031 0.065 Uiso 1 1 calc R U . . .
C4 C 0.9486(3) 0.38055(8) 0.19672(11) 0.0456(4) Uani 1 1 d . . . . .
C5 C 0.9413(4) 0.33072(10) 0.13553(13) 0.0606(5) Uani 1 1 d . . . . .
H5A H 1.053560 0.295537 0.138115 0.073 Uiso 1 1 calc R U . . .
C6 C 0.7755(4) 0.33298(12) 0.07358(14) 0.0710(6) Uani 1 1 d . . . . .
H6A H 0.771813 0.298977 0.034633 0.085 Uiso 1 1 calc R U . . .
C7 C 0.6097(4) 0.38615(13) 0.06776(14) 0.0759(7) Uani 1 1 d . . . . .
H7A H 0.497255 0.387888 0.024341 0.091 Uiso 1 1 calc R U . . .
C8 C 0.6104(4) 0.43597(11) 0.12531(12) 0.0611(5) Uani 1 1 d . . . . .
H8A H 0.499084 0.471338 0.120012 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7763(3) 0.43476(8) 0.19232(10) 0.0408(4) Uani 1 1 d . . . . .
C10 C 0.7937(3) 0.48507(8) 0.25484(9) 0.0352(4) Uani 1 1 d . . . . .
C11 C 0.6786(3) 0.54994(8) 0.27460(9) 0.0366(4) Uani 1 1 d . . . . .
C12 C 0.4844(3) 0.59482(9) 0.24195(10) 0.0388(4) Uani 1 1 d . . . . .
C13 C 0.2912(3) 0.57639(10) 0.19000(10) 0.0445(4) Uani 1 1 d . . . . .
H13A H 0.273732 0.530483 0.175024 0.053 Uiso 1 1 calc R U . . .
C14 C 0.1224(3) 0.62381(11) 0.15938(11) 0.0519(5) Uani 1 1 d . . . . .
C15 C -0.0747(4) 0.60259(13) 0.09932(13) 0.0694(6) Uani 1 1 d . . . . .
H15A H -0.061509 0.554304 0.088394 0.104 Uiso 1 1 calc R U . . .
H15B H -0.225538 0.611657 0.120095 0.104 Uiso 1 1 calc R U . . .
H15C H -0.063295 0.628226 0.051036 0.104 Uiso 1 1 calc R U . . .
C16 C 0.1449(4) 0.69126(11) 0.18582(13) 0.0614(6) Uani 1 1 d . . . . .
H16A H 0.033933 0.723826 0.166576 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3272(4) 0.71101(10) 0.23969(12) 0.0555(5) Uani 1 1 d . . . . .
H17A H 0.336660 0.756305 0.257511 0.067 Uiso 1 1 calc R U . . .
C18 C 0.4969(3) 0.66375(9) 0.26752(10) 0.0432(4) Uani 1 1 d . . . . .
C19 C 0.7846(3) 0.64225(9) 0.37771(10) 0.0430(4) Uani 1 1 d . . . . .
H19A H 0.945098 0.658654 0.394710 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6386(3) 0.64401(8) 0.44950(9) 0.0390(4) Uani 1 1 d . . . . .
C21 C 0.6706(3) 0.69799(9) 0.50291(11) 0.0476(5) Uani 1 1 d . . . . .
H21A H 0.789573 0.730252 0.496461 0.057 Uiso 1 1 calc R U . . .
C22 C 0.5289(4) 0.70455(10) 0.56538(11) 0.0532(5) Uani 1 1 d . . . . .
H22A H 0.551967 0.741142 0.600732 0.064 Uiso 1 1 calc R U . . .
C23 C 0.3528(3) 0.65690(11) 0.57556(11) 0.0524(5) Uani 1 1 d . . . . .
H23A H 0.256207 0.661309 0.617600 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3208(3) 0.60297(11) 0.52338(11) 0.0566(5) Uani 1 1 d . . . . .
H24A H 0.202405 0.570634 0.530206 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4634(3) 0.59633(10) 0.46071(11) 0.0492(5) Uani 1 1 d . . . . .
H25A H 0.440882 0.559383 0.425821 0.059 Uiso 1 1 calc R U . . .
C26 C 0.8082(3) 0.57390(8) 0.33934(10) 0.0392(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 C26 1.361(2) . ?
O1 C1 1.3736(19) . ?
O2 C18 1.381(2) . ?
O2 C19 1.444(2) . ?
C1 C10 1.383(2) . ?
C1 C2 1.390(2) . ?
C2 C3 1.350(3) . ?
C3 C4 1.412(3) . ?
C4 C5 1.412(3) . ?
C4 C9 1.430(2) . ?
C5 C6 1.345(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.370(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.434(2) . ?
C10 C11 1.468(2) . ?
C11 C26 1.347(2) . ?
C11 C12 1.472(2) . ?
C12 C13 1.389(2) . ?
C12 C18 1.407(2) . ?
C13 C14 1.394(2) . ?
C14 C16 1.387(3) . ?
C14 C15 1.500(3) . ?
C16 C17 1.371(3) . ?
C17 C18 1.381(3) . ?
C19 C26 1.487(2) . ?
C19 C20 1.515(2) . ?
C20 C25 1.377(2) . ?
C20 C21 1.384(2) . ?
C21 C22 1.375(2) . ?
C22 C23 1.377(3) . ?
C23 C24 1.371(3) . ?
C24 C25 1.381(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
C26 O1 C1 104.75(12) . . ?
C18 O2 C19 116.58(12) . . ?
O1 C1 C10 111.81(14) . . ?
O1 C1 C2 121.76(15) . . ?
C10 C1 C2 126.38(16) . . ?
C3 C2 C1 116.58(17) . . ?
C2 C3 C4 121.71(17) . . ?
C3 C4 C5 119.76(17) . . ?
C3 C4 C9 121.16(16) . . ?
C5 C4 C9 119.07(18) . . ?
C6 C5 C4 121.5(2) . . ?
C5 C6 C7 120.03(19) . . ?
C8 C7 C6 120.7(2) . . ?
C7 C8 C9 121.4(2) . . ?
C8 C9 C4 117.33(16) . . ?
C8 C9 C10 125.46(16) . . ?
C4 C9 C10 117.15(15) . . ?
C1 C10 C9 116.98(15) . . ?
C1 C10 C11 104.61(14) . . ?
C9 C10 C11 138.20(15) . . ?
C26 C11 C10 105.01(14) . . ?
C26 C11 C12 115.98(15) . . ?
C10 C11 C12 138.84(15) . . ?
C13 C12 C18 117.14(16) . . ?
C13 C12 C11 127.29(16) . . ?
C18 C12 C11 115.57(15) . . ?
C12 C13 C14 122.76(18) . . ?
C16 C14 C13 117.59(19) . . ?
C16 C14 C15 121.38(19) . . ?
C13 C14 C15 121.0(2) . . ?
C17 C16 C14 121.48(18) . . ?
C16 C17 C18 120.09(19) . . ?
O2 C18 C17 116.60(17) . . ?
O2 C18 C12 122.46(15) . . ?
C17 C18 C12 120.82(18) . . ?
O2 C19 C26 107.11(13) . . ?
O2 C19 C20 110.00(13) . . ?
C26 C19 C20 116.07(14) . . ?
C25 C20 C21 118.63(16) . . ?
C25 C20 C19 122.26(15) . . ?
C21 C20 C19 118.96(15) . . ?
C22 C21 C20 120.86(17) . . ?
C21 C22 C23 119.99(17) . . ?
C24 C23 C22 119.60(17) . . ?
C23 C24 C25 120.41(18) . . ?
C20 C25 C24 120.50(17) . . ?
C11 C26 O1 113.78(14) . . ?
C11 C26 C19 126.79(16) . . ?
O1 C26 C19 119.22(15) . . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.037

