# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_agptsme
_database_code_depnum_ccdc_archive 'CCDC 1814464'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C20 H18 O'
_chemical_formula_sum            'C20 H18 O'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            brown
_diffrn_ambient_temperature      297(2)
_chemical_formula_weight         274.34

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                   14.0810(14)
_cell_length_b                   14.4862(11)
_cell_length_c                   16.1120(15)
_cell_angle_alpha                90
_cell_angle_beta                 113.689(12)
_cell_angle_gamma                90
_cell_volume                     3009.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    1435
_cell_measurement_theta_min      3.2580
_cell_measurement_theta_max      28.5230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) 
(compiled Jan 14 2014,18:38:05) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6743
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         29.389
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3514
_reflns_number_gt                2080
_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       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1008P)²+1.7071P] 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         3514
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.1846
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.005
_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
O O 0.97961(14) 0.00859(12) 0.63696(11) 0.0523(5) Uani 1 1 d . . . . .
C1 C 1.0771(2) 0.0551(2) 0.6670(2) 0.0650(9) Uani 1 1 d . . . . .
H1A H 1.1180 0.0279 0.6371 0.078 Uiso 1 1 calc R U . . .
H1B H 1.1141 0.0451 0.7316 0.078 Uiso 1 1 calc R U . . .
C2 C 1.0688(2) 0.1551(2) 0.6493(2) 0.0658(9) Uani 1 1 d . . . . .
H2A H 1.1376 0.1815 0.6688 0.079 Uiso 1 1 calc R U . . .
H2B H 1.0342 0.1840 0.6839 0.079 Uiso 1 1 calc R U . . .
C3 C 1.0083(2) 0.17437(19) 0.54936(17) 0.0490(7) Uani 1 1 d . . . . .
H3A H 0.9912 0.2395 0.5406 0.059 Uiso 1 1 calc R U . . .
H3B H 1.0506 0.1593 0.5163 0.059 Uiso 1 1 calc R U . . .
C4 C 0.90977(18) 0.11785(16) 0.51293(15) 0.0375(5) Uani 1 1 d . . . . .
C5 C 0.90217(18) 0.04036(17) 0.55918(15) 0.0390(6) Uani 1 1 d . . . . .
C6 C 0.80929(19) -0.01260(16) 0.52966(15) 0.0392(6) Uani 1 1 d . . . . .
C7 C 0.8023(2) -0.09366(18) 0.57682(18) 0.0516(7) Uani 1 1 d . . . . .
H7 H 0.8597 -0.1137 0.6269 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7114(3) -0.1421(2) 0.5487(2) 0.0660(9) Uani 1 1 d . . . . .
H8 H 0.7074 -0.1953 0.5794 0.079 Uiso 1 1 calc R U . . .
C9 C 0.6247(2) -0.1121(2) 0.4739(2) 0.0643(8) Uani 1 1 d . . . . .
H9 H 0.5629 -0.1450 0.4558 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6295(2) -0.0352(2) 0.42719(18) 0.0522(7) Uani 1 1 d . . . . .
H10 H 0.5706 -0.0163 0.3778 0.063 Uiso 1 1 calc R U . . .
C11 C 0.72238(18) 0.01687(17) 0.45210(15) 0.0396(6) Uani 1 1 d . . . . .
C12 C 0.73053(19) 0.09655(17) 0.40318(15) 0.0396(6) Uani 1 1 d . U . . .
C13 C 0.82320(18) 0.14421(16) 0.43277(14) 0.0357(5) Uani 1 1 d . . . . .
C14 C 0.83502(18) 0.22579(16) 0.38072(14) 0.0376(5) Uani 1 1 d . . . . .
C15 C 0.8662(2) 0.21392(19) 0.31006(17) 0.0503(7) Uani 1 1 d . . . . .
H15 H 0.8809 0.1550 0.2956 0.060 Uiso 1 1 calc R U . . .
C16 C 0.8755(2) 0.2889(2) 0.26089(18) 0.0566(8) Uani 1 1 d . . . . .
H16 H 0.8957 0.2799 0.2132 0.068 Uiso 1 1 calc R U . . .
C17 C 0.8551(2) 0.3767(2) 0.28171(18) 0.0540(7) Uani 1 1 d . . . . .
H17 H 0.8614 0.4269 0.2483 0.065 Uiso 1 1 calc R U . . .
C18 C 0.8253(2) 0.38966(19) 0.35239(19) 0.0541(7) Uani 1 1 d . . . . .
H18 H 0.8125 0.4489 0.3677 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8146(2) 0.31454(17) 0.40036(17) 0.0481(7) Uani 1 1 d . . . . .
H19 H 0.7931 0.3238 0.4473 0.058 Uiso 1 1 calc R U . . .
C20 C 0.6385(3) 0.1304(2) 0.3224(2) 0.0744(10) Uani 1 1 d . U . . .
H20A H 0.6560 0.1870 0.3009 0.112 Uiso 1 1 calc R U . . .
H20B H 0.5814 0.1409 0.3394 0.112 Uiso 1 1 calc R U . . .
H20C H 0.6193 0.0849 0.2751 0.112 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
O C5 1.369(3) . ?
O C1 1.429(3) . ?
C1 C2 1.472(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(3) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.375(3) . ?
C4 C13 1.426(3) . ?
C5 C6 1.423(3) . ?
C6 C11 1.419(3) . ?
C6 C7 1.423(3) . ?
C7 C8 1.367(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.397(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.421(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.428(3) . ?
C12 C13 1.381(3) . ?
C12 C20 1.503(4) . ?
C13 C14 1.497(3) . ?
C14 C19 1.381(3) . ?
C14 C15 1.385(3) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C5 O C1 117.08(19) . . ?
O C1 C2 114.0(2) . . ?
O C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
O C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 110.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 110.5(2) . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C13 119.0(2) . . ?
C5 C4 C3 119.4(2) . . ?
C13 C4 C3 121.6(2) . . ?
O C5 C4 124.3(2) . . ?
O C5 C6 114.3(2) . . ?
C4 C5 C6 121.3(2) . . ?
C11 C6 C5 118.9(2) . . ?
C11 C6 C7 119.9(2) . . ?
C5 C6 C7 121.2(2) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 117.3(2) . . ?
C6 C11 C12 119.8(2) . . ?
C10 C11 C12 122.8(2) . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 C20 120.2(2) . . ?
C11 C12 C20 120.6(2) . . ?
C12 C13 C4 121.6(2) . . ?
C12 C13 C14 120.3(2) . . ?
C4 C13 C14 118.1(2) . . ?
C19 C14 C15 117.9(2) . . ?
C19 C14 C13 121.8(2) . . ?
C15 C14 C13 120.4(2) . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.5(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 121.8(2) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.494
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.049

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_h-m   C2/c
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

####################################################################### 
# 
# 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_pmeint
_database_code_depnum_ccdc_archive 'CCDC 1814465'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H16 O2'
_chemical_formula_sum            'C19 H16 O2'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      297(2)
_chemical_formula_weight         276.32

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   6.3828(8)
_cell_length_b                   10.3101(16)
_cell_length_c                   11.896(2)
_cell_angle_alpha                104.198(14)
_cell_angle_beta                 100.779(12)
_cell_angle_gamma                97.652(12)
_cell_volume                     732.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    809
_cell_measurement_theta_min      3.5330
_cell_measurement_theta_max      22.9470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5260
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.113
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3328
_reflns_number_gt                1834
_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       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1743P)²] 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         3328
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.2617
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_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 0.2000(3) 0.43140(19) 0.72509(17) 0.0469(5) Uani 1 1 d . . . . .
O2 O -0.2985(3) 0.4740(2) 0.89271(18) 0.0566(6) Uani 1 1 d . . . . .
C1 C -0.0031(4) 0.3526(3) 0.6662(2) 0.0409(6) Uani 1 1 d . . . . .
C2 C -0.0222(5) 0.2481(3) 0.5650(3) 0.0511(7) Uani 1 1 d . . . . .
H2 H 0.0972 0.2365 0.5319 0.061 Uiso 1 1 calc R U . . .
C3 C -0.2187(5) 0.1608(3) 0.5129(3) 0.0567(8) Uani 1 1 d . . . . .
H3 H -0.2313 0.0900 0.4448 0.068 Uiso 1 1 calc R U . . .
C4 C -0.3968(5) 0.1781(3) 0.5615(3) 0.0574(8) Uani 1 1 d . . . . .
H4 H -0.5293 0.1193 0.5262 0.069 Uiso 1 1 calc R U . . .
C5 C -0.3773(4) 0.2831(3) 0.6626(3) 0.0505(7) Uani 1 1 d . . . . .
H5 H -0.4975 0.2938 0.6954 0.061 Uiso 1 1 calc R U . . .
C6 C -0.1821(4) 0.3729(3) 0.7164(2) 0.0428(7) Uani 1 1 d . . . . .
C7 C -0.1585(4) 0.4885(3) 0.8198(2) 0.0424(7) Uani 1 1 d . . . . .
C8 C -0.2720(5) 0.6069(3) 0.9764(3) 0.0542(8) Uani 1 1 d . . . . .
H8A H -0.2525 0.5988 1.0571 0.065 Uiso 1 1 calc R U . . .
H8B H -0.3996 0.6466 0.9591 0.065 Uiso 1 1 calc R U . . .
C9 C -0.0731(5) 0.6959(3) 0.9636(3) 0.0560(8) Uani 1 1 d . . . . .
H9A H -0.1040 0.7829 0.9548 0.067 Uiso 1 1 calc R U . . .
H9B H 0.0479 0.7113 1.0312 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0278(4) 0.6102(3) 0.8505(2) 0.0438(7) Uani 1 1 d . . . . .
C11 C 0.1277(4) 0.6547(3) 0.7849(2) 0.0442(7) Uani 1 1 d . . . . .
C12 C 0.2259(4) 0.5678(3) 0.7199(2) 0.0435(7) Uani 1 1 d . . . . .
C13 C 0.3691(5) 0.5927(4) 0.6394(3) 0.0602(9) Uani 1 1 d . . . . .
H13A H 0.3832 0.6860 0.6377 0.090 Uiso 1 1 calc R U . . .
H13B H 0.3071 0.5341 0.5605 0.090 Uiso 1 1 calc R U . . .
H13C H 0.5098 0.5740 0.6680 0.090 Uiso 1 1 calc R U . . .
C14 C 0.1655(4) 0.8032(3) 0.7899(2) 0.0459(7) Uani 1 1 d . . . . .
C15 C -0.0096(5) 0.8636(3) 0.7541(3) 0.0572(8) Uani 1 1 d . . . . .
H15 H -0.1489 0.8113 0.7271 0.069 Uiso 1 1 calc R U . . .
C16 C 0.0221(6) 1.0002(4) 0.7583(3) 0.0689(10) Uani 1 1 d . . . . .
H16 H -0.0960 1.0388 0.7339 0.083 Uiso 1 1 calc R U . . .
C17 C 0.2248(7) 1.0788(4) 0.7977(3) 0.0735(11) Uani 1 1 d . . . . .
H17 H 0.2447 1.1706 0.8002 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3985(7) 1.0227(4) 0.8335(3) 0.0765(11) Uani 1 1 d . . . . .
H18 H 0.5369 1.0762 0.8600 0.092 Uiso 1 1 calc R U . . .
C19 C 0.3696(5) 0.8848(4) 0.8305(3) 0.0640(9) Uani 1 1 d . . . . .
H19 H 0.4887 0.8478 0.8560 0.077 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 C1 1.390(3) . ?
O1 C12 1.411(3) . ?
O2 C7 1.376(3) . ?
O2 C8 1.450(4) . ?
C1 C2 1.377(4) . ?
C1 C6 1.402(3) . ?
C2 C3 1.379(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.380(4) . ?
C5 C6 1.387(4) . ?
C6 C7 1.456(4) . ?
C7 C10 1.337(4) . ?
C8 C9 1.519(4) . ?
C9 C10 1.518(4) . ?
C10 C11 1.466(4) . ?
C11 C12 1.336(4) . ?
C11 C14 1.502(4) . ?
C12 C13 1.485(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.398(4) . ?
C15 C16 1.383(5) . ?
C16 C17 1.363(5) . ?
C17 C18 1.364(5) . ?
C18 C19 1.399(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C12 114.63(18) . . ?
C7 O2 C8 106.3(2) . . ?
C2 C1 O1 119.6(2) . . ?
C2 C1 C6 120.8(3) . . ?
O1 C1 C6 119.4(2) . . ?
C1 C2 C3 120.0(3) . . ?
C2 C3 C4 120.2(3) . . ?
C5 C4 C3 119.7(3) . . ?
C4 C5 C6 121.3(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 122.7(2) . . ?
C1 C6 C7 119.3(2) . . ?
C10 C7 O2 115.0(2) . . ?
C10 C7 C6 129.1(2) . . ?
O2 C7 C6 115.8(2) . . ?
O2 C8 C9 107.5(2) . . ?
C10 C9 C8 101.8(2) . . ?
C7 C10 C11 126.1(3) . . ?
C7 C10 C9 108.0(2) . . ?
C11 C10 C9 125.9(3) . . ?
C12 C11 C10 122.2(3) . . ?
C12 C11 C14 121.1(3) . . ?
C10 C11 C14 116.7(2) . . ?
C11 C12 O1 119.3(2) . . ?
C11 C12 C13 129.2(3) . . ?
O1 C12 C13 111.5(2) . . ?
C19 C14 C15 117.8(3) . . ?
C19 C14 C11 122.3(3) . . ?
C15 C14 C11 120.0(3) . . ?
C16 C15 C14 120.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C16 C17 C18 119.9(3) . . ?
C17 C18 C19 120.3(3) . . ?
C14 C19 C18 120.6(3) . . ?

_refine_diff_density_max         0.153
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.044

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_h-m   P-1
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?


####################################################################### 
# 
# 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_rp12173
_database_code_depnum_ccdc_archive 'CCDC 1814466'
_audit_update_record             
;
2018-01-03 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H10 O3'
_chemical_formula_sum            'C12 H10 O3'
_chemical_melting_point          ?

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            grey
_diffrn_ambient_temperature      297(2)
_chemical_formula_weight         202.20

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           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                   9.5200(17)
_cell_length_b                   13.2012(20)
_cell_length_c                   8.3853(14)
_cell_angle_alpha                90
_cell_angle_beta                 112.716(19)
_cell_angle_gamma                90
_cell_volume                     972.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    836
_cell_measurement_theta_min      3.0490
_cell_measurement_theta_max      25.6130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4189
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.786
_diffrn_reflns_theta_max         28.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2225
_reflns_number_gt                1352
_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       
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_cell_refinement       
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_data_reduction        
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) 
(compiled Jun 10 2008,16:49:55) 
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0563P)²+0.0537P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2225
_refine_ls_number_parameters     137
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.81044(17) 0.09253(11) -0.00872(19) 0.0567(5) Uani 1 1 d . . . . .
O2 O 0.88363(17) 0.40355(11) 0.12168(18) 0.0545(5) Uani 1 1 d . . . . .
O3 O 0.5833(2) 0.38528(14) -0.2780(2) 0.0814(6) Uani 1 1 d . . . . .
C1 C 0.6594(3) 0.06849(19) -0.1384(3) 0.0664(7) Uani 1 1 d . . . . .
H1A H 0.5969 0.0372 -0.0840 0.080 Uiso 1 1 calc R U . . .
H1B H 0.6678 0.0220 -0.2239 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5896(2) 0.16740(18) -0.2225(3) 0.0564(6) Uani 1 1 d . . . . .
H2A H 0.5751 0.1687 -0.3435 0.068 Uiso 1 1 calc R U . . .
H2B H 0.4926 0.1793 -0.2129 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7068(2) 0.24365(17) -0.1196(2) 0.0423(5) Uani 1 1 d . . . . .
C4 C 0.8276(2) 0.19493(16) -0.0031(2) 0.0399(5) Uani 1 1 d . . . . .
C5 C 0.9713(2) 0.22937(15) 0.1295(2) 0.0392(5) Uani 1 1 d . . . . .
C6 C 1.0883(2) 0.15950(17) 0.2103(3) 0.0478(6) Uani 1 1 d . . . . .
H6A H 1.0757 0.0923 0.1743 0.057 Uiso 1 1 calc R U . . .
C7 C 1.2214(2) 0.1889(2) 0.3422(3) 0.0567(6) Uani 1 1 d . . . . .
H7A H 1.2983 0.1418 0.3940 0.068 Uiso 1 1 calc R U . . .
C8 C 1.2406(3) 0.2886(2) 0.3977(3) 0.0583(7) Uani 1 1 d . . . . .
H8A H 1.3301 0.3084 0.4873 0.070 Uiso 1 1 calc R U . . .
C9 C 1.1277(3) 0.35831(18) 0.3205(3) 0.0552(6) Uani 1 1 d . . . . .
H9A H 1.1408 0.4251 0.3588 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9944(2) 0.32999(16) 0.1861(2) 0.0428(5) Uani 1 1 d . . . . .
C11 C 0.8242(3) 0.41953(17) -0.0611(3) 0.0548(6) Uani 1 1 d . . . . .
H11A H 0.9055 0.4101 -0.1023 0.066 Uiso 1 1 calc R U . . .
H11B H 0.7895 0.4891 -0.0849 0.066 Uiso 1 1 calc R U . . .
C12 C 0.6944(3) 0.34996(18) -0.1602(3) 0.0508(6) 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 C4 1.360(3) . ?
O1 C1 1.464(3) . ?
O2 C10 1.381(2) . ?
O2 C11 1.430(3) . ?
O3 C12 1.227(3) . ?
C1 C2 1.511(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.503(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.350(3) . ?
C3 C12 1.438(3) . ?
C4 C5 1.463(3) . ?
C5 C10 1.399(3) . ?
C5 C6 1.402(3) . ?
C6 C7 1.378(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.384(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.384(3) . ?
C9 H9A 0.9300 . ?
C11 C12 1.506(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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
C4 O1 C1 108.15(16) . . ?
C10 O2 C11 116.72(16) . . ?
O1 C1 C2 106.76(18) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C3 C2 C1 102.42(17) . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C1 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C12 127.26(19) . . ?
C4 C3 C2 109.43(19) . . ?
C12 C3 C2 122.84(18) . . ?
C3 C4 O1 113.03(17) . . ?
C3 C4 C5 133.4(2) . . ?
O1 C4 C5 113.55(17) . . ?
C10 C5 C6 117.98(18) . . ?
C10 C5 C4 122.08(18) . . ?
C6 C5 C4 119.86(19) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
O2 C10 C9 116.76(19) . . ?
O2 C10 C5 122.60(18) . . ?
C9 C10 C5 120.5(2) . . ?
O2 C11 C12 113.73(18) . . ?
O2 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
O2 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O3 C12 C3 121.9(2) . . ?
O3 C12 C11 118.8(2) . . ?
C3 C12 C11 119.31(18) . . ?

_refine_diff_density_max         0.213
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.037

_symmetry_cell_setting           ?
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?


