# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_by660_bis
_database_code_depnum_ccdc_archive 'CCDC 2113264'
loop_
_audit_author_name
_audit_author_address
'mohamed selkti'
;universite de Paris
France
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 N O'
_chemical_formula_weight         213.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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'
N N 0.0330 0.0189 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4404(4)
_cell_length_b                   9.0870(6)
_cell_length_c                   9.8469(7)
_cell_angle_alpha                96.339(4)
_cell_angle_beta                 93.280(4)
_cell_angle_gamma                102.199(4)
_cell_volume                     557.90(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1782
_cell_measurement_theta_min      4.53
_cell_measurement_theta_max      63.49
_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             228
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_process_details   ?

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11546
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.53
_diffrn_reflns_theta_max         63.59
_reflns_number_total             1839
_reflns_number_gt                1685
_reflns_threshold_expression     >2σ(I)

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.3007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1839
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3813(2) 0.78438(16) 0.75970(14) 0.0159(3) Uani 1 1 d . . .
H1 H 0.5119 0.7617 0.7413 0.019 Uiso 1 1 calc R . .
C2 C 0.3752(2) 0.92791(16) 0.82219(14) 0.0176(3) Uani 1 1 d . . .
H2 H 0.5012 1.0002 0.8463 0.021 Uiso 1 1 calc R . .
C3 C 0.1814(2) 0.96359(16) 0.84875(15) 0.0207(3) Uani 1 1 d . . .
H3 H 0.1767 1.0599 0.8899 0.025 Uiso 1 1 calc R . .
C4 C -0.0049(2) 0.85494(17) 0.81366(15) 0.0212(3) Uani 1 1 d . . .
H4 H -0.1352 0.8787 0.8310 0.025 Uiso 1 1 calc R . .
C5 C 0.0005(2) 0.71057(16) 0.75267(14) 0.0178(3) Uani 1 1 d . . .
H5 H -0.1258 0.6380 0.7307 0.021 Uiso 1 1 calc R . .
C6 C 0.1945(2) 0.67402(15) 0.72422(13) 0.0144(3) Uani 1 1 d . . .
C7 C 0.1995(2) 0.51814(16) 0.65398(15) 0.0167(3) Uani 1 1 d . . .
H7A H 0.0840 0.4441 0.6829 0.020 Uiso 1 1 calc R . .
H7B H 0.1755 0.5170 0.5557 0.020 Uiso 1 1 calc R . .
C8 C 0.4164(2) 0.33242(15) 0.59833(14) 0.0161(3) Uani 1 1 d . . .
H8A H 0.4598 0.3523 0.5082 0.019 Uiso 1 1 calc R . .
H8B H 0.2828 0.2576 0.5885 0.019 Uiso 1 1 calc R . .
C9 C 0.5854(2) 0.28258(15) 0.68076(14) 0.0147(3) Uani 1 1 d . . .
C10 C 0.6010(2) 0.35411(15) 0.81813(14) 0.0155(3) Uani 1 1 d . . .
C11 C 0.4431(2) 0.45374(16) 0.82934(14) 0.0168(3) Uani 1 1 d . . .
H11A H 0.3149 0.4044 0.8676 0.020 Uiso 1 1 calc R . .
H11B H 0.5037 0.5500 0.8847 0.020 Uiso 1 1 calc R . .
C12 C 0.7530(2) 0.30553(16) 0.88894(15) 0.0180(3) Uani 1 1 d . . .
H12 H 0.7964 0.3345 0.9815 0.022 Uiso 1 1 calc R . .
C13 C 0.7276(2) 0.19253(15) 0.67374(14) 0.0157(3) Uani 1 1 d . . .
C14 C 0.7879(2) 0.08553(16) 0.56609(15) 0.0206(3) Uani 1 1 d . . .
H14A H 0.9392 0.1116 0.5600 0.031 Uiso 1 1 calc R . .
H14B H 0.7159 0.0917 0.4795 0.031 Uiso 1 1 calc R . .
H14C H 0.7477 -0.0160 0.5891 0.031 Uiso 1 1 calc R . .
N1 N 0.40006(18) 0.47372(13) 0.68390(11) 0.0146(3) Uani 1 1 d . . .
O1 O 0.83421(15) 0.20570(11) 0.80215(10) 0.0180(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.389(2) . ?
C1 C6 1.393(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.5138(19) . ?
C7 N1 1.4567(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N1 1.4827(17) . ?
C8 C9 1.4957(19) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.350(2) . ?
C9 C10 1.423(2) . ?
C10 C12 1.346(2) . ?
C10 C11 1.499(2) . ?
C11 N1 1.4813(17) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O1 1.3810(17) . ?
C12 H12 0.9300 . ?
C13 O1 1.3846(17) . ?
C13 C14 1.483(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
C2 C1 C6 120.84(13) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C3 C2 C1 120.09(13) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.48(13) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.68(14) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.28(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 118.61(13) . . ?
C1 C6 C7 121.18(12) . . ?
C5 C6 C7 120.19(12) . . ?
N1 C7 C6 113.09(11) . . ?
N1 C7 H7A 109.0 . . ?
C6 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
C6 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C9 101.40(11) . . ?
N1 C8 H8A 111.5 . . ?
C9 C8 H8A 111.5 . . ?
N1 C8 H8B 111.5 . . ?
C9 C8 H8B 111.5 . . ?
H8A C8 H8B 109.3 . . ?
C13 C9 C10 107.72(13) . . ?
C13 C9 C8 143.25(13) . . ?
C10 C9 C8 109.02(12) . . ?
C12 C10 C9 107.17(13) . . ?
C12 C10 C11 143.92(13) . . ?
C9 C10 C11 108.91(12) . . ?
N1 C11 C10 101.42(10) . . ?
N1 C11 H11A 111.5 . . ?
C10 C11 H11A 111.5 . . ?
N1 C11 H11B 111.5 . . ?
C10 C11 H11B 111.5 . . ?
H11A C11 H11B 109.3 . . ?
C10 C12 O1 109.09(12) . . ?
C10 C12 H12 125.5 . . ?
O1 C12 H12 125.5 . . ?
C9 C13 O1 108.41(12) . . ?
C9 C13 C14 135.71(14) . . ?
O1 C13 C14 115.85(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 N1 C11 114.24(11) . . ?
C7 N1 C8 112.61(10) . . ?
C11 N1 C8 107.88(10) . . ?
C12 O1 C13 107.59(11) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        63.59
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2113214'
loop_
_audit_author_name
_audit_author_address
'mohamed selkti'
;universite de Paris
France
;
_audit_update_record             
;
2021-09-30 deposited with the CCDC.	2021-12-20 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            'C17 H16 O5'
_chemical_formula_weight         300.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0031 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 0.0109 0.0061 '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                   8.4783(3)
_cell_length_b                   9.2024(3)
_cell_length_c                   10.0482(3)
_cell_angle_alpha                73.3760(10)
_cell_angle_beta                 69.5310(10)
_cell_angle_gamma                88.2840(10)
_cell_volume                     701.62(4)
_cell_formula_units_Z            2



_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      33.71



_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_exptl_absorpt_correction_T_min  0.9019
_exptl_absorpt_correction_T_max  0.9467

_diffrn_reflns_number            17193
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_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         2.264
_diffrn_reflns_theta_max         33.755
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5302
_reflns_number_gt                4799
_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_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0590P)²+0.1739P] 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         5302
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.22958(7) 0.63854(6) 0.01905(6) 0.01484(10) Uani 1 1 d . . . . .
O5 O 0.74715(6) 0.62403(6) 0.34940(6) 0.01546(10) Uani 1 1 d . . . . .
O4 O 0.78157(7) 0.87346(6) 0.22381(6) 0.01721(11) Uani 1 1 d . . . . .
O3 O 0.45455(7) 0.79530(8) 0.49896(6) 0.02187(12) Uani 1 1 d . . . . .
O2 O 0.23923(7) 0.72453(7) 0.44404(7) 0.02113(12) Uani 1 1 d . . . . .
C8 C 0.38172(8) 0.60158(7) 0.16580(7) 0.01154(11) Uani 1 1 d . . . . .
C7 C 0.28333(8) 0.53001(7) 0.11807(7) 0.01256(11) Uani 1 1 d . . . . .
C13 C 0.52324(8) 0.72839(7) 0.27434(7) 0.01058(10) Uani 1 1 d . . . . .
C11 C 0.49886(8) 0.84888(7) 0.13776(7) 0.01184(11) Uani 1 1 d . . . . .
H11A H 0.442221 0.936745 0.166364 0.014 Uiso 1 1 calc R U . . .
H11B H 0.608353 0.885774 0.055723 0.014 Uiso 1 1 calc R U . . .
C12 C 0.48646(8) 0.56761(7) 0.26221(7) 0.01224(11) Uani 1 1 d . . . . .
H12A H 0.592344 0.523924 0.215370 0.015 Uiso 1 1 calc R U . . .
H12B H 0.423337 0.496351 0.361098 0.015 Uiso 1 1 calc R U . . .
C16 C 0.69798(8) 0.75294(7) 0.27825(7) 0.01158(11) Uani 1 1 d . . . . .
C10 C 0.29585(9) 0.77911(7) 0.00704(8) 0.01414(12) Uani 1 1 d . . . . .
H10 H 0.278467 0.873929 -0.053272 0.017 Uiso 1 1 calc R U . . .
C1 C 0.25565(10) 0.26237(8) 0.26851(8) 0.01776(13) Uani 1 1 d . . . . .
H1 H 0.319035 0.291320 0.319561 0.021 Uiso 1 1 calc R U . . .
C6 C 0.22308(8) 0.37235(7) 0.15386(7) 0.01321(11) Uani 1 1 d . . . . .
C9 C 0.38953(8) 0.76023(7) 0.09490(7) 0.01164(11) Uani 1 1 d . . . . .
C14 C 0.38816(8) 0.74743(7) 0.41485(7) 0.01291(11) Uani 1 1 d . . . . .
C5 C 0.13048(9) 0.32691(8) 0.07930(8) 0.01592(12) Uani 1 1 d . . . . .
H5 H 0.106669 0.400019 0.001750 0.019 Uiso 1 1 calc R U . . .
C17 C 0.91255(9) 0.63473(9) 0.36001(9) 0.01938(14) Uani 1 1 d . . . . .
H17A H 0.996089 0.682306 0.260935 0.029 Uiso 1 1 calc R U . . .
H17B H 0.943565 0.532583 0.400694 0.029 Uiso 1 1 calc R U . . .
H17C H 0.909693 0.696541 0.425568 0.029 Uiso 1 1 calc R U . . .
C3 C 0.10528(9) 0.06668(8) 0.23286(9) 0.02042(14) Uani 1 1 d . . . . .
H3 H 0.065647 -0.036827 0.259424 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07320(9) 0.17480(9) 0.11854(9) 0.01891(13) Uani 1 1 d . . . . .
H4 H 0.011626 0.144712 0.066660 0.023 Uiso 1 1 calc R U . . .
C2 C 0.19594(10) 0.11147(8) 0.30798(9) 0.02106(14) Uani 1 1 d . . . . .
H2 H 0.217208 0.038268 0.386925 0.025 Uiso 1 1 calc R U . . .
C15 C 0.33416(12) 0.81753(12) 0.63392(9) 0.02979(19) Uani 1 1 d . . . . .
H15A H 0.262592 0.898362 0.608292 0.045 Uiso 1 1 calc R U . . .
H15B H 0.394913 0.846471 0.690582 0.045 Uiso 1 1 calc R U . . .
H15C H 0.263575 0.722803 0.694144 0.045 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 C10 1.3822(8) . ?
O1 C7 1.3844(8) . ?
O5 C16 1.3363(8) . ?
O5 C17 1.4514(9) . ?
O4 C16 1.2084(8) . ?
O3 C14 1.3364(9) . ?
O3 C15 1.4495(10) . ?
O2 C14 1.2027(8) . ?
C8 C7 1.3614(9) . ?
C8 C9 1.4216(9) . ?
C8 C12 1.4955(9) . ?
C7 C6 1.4535(9) . ?
C13 C16 1.5209(9) . ?
C13 C14 1.5278(9) . ?
C13 C12 1.5680(9) . ?
C13 C11 1.5715(9) . ?
C11 C9 1.4953(9) . ?
C10 C9 1.3545(9) . ?
C1 C2 1.3887(10) . ?
C1 C6 1.4022(10) . ?
C6 C5 1.4010(9) . ?
C5 C4 1.3934(10) . ?
C3 C4 1.3900(12) . ?
C3 C2 1.3903(11) . ?

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
C10 O1 C7 107.52(5) . . ?
C16 O5 C17 115.85(5) . . ?
C14 O3 C15 115.61(6) . . ?
C7 C8 C9 107.51(6) . . ?
C7 C8 C12 140.92(6) . . ?
C9 C8 C12 111.52(5) . . ?
C8 C7 O1 108.59(5) . . ?
C8 C7 C6 133.72(6) . . ?
O1 C7 C6 117.64(6) . . ?
C16 C13 C14 109.95(5) . . ?
C16 C13 C12 113.76(5) . . ?
C14 C13 C12 107.84(5) . . ?
C16 C13 C11 110.88(5) . . ?
C14 C13 C11 107.43(5) . . ?
C12 C13 C11 106.73(5) . . ?
C9 C11 C13 102.59(5) . . ?
C8 C12 C13 102.60(5) . . ?
O4 C16 O5 124.41(6) . . ?
O4 C16 C13 124.33(6) . . ?
O5 C16 C13 111.26(5) . . ?
C9 C10 O1 109.19(6) . . ?
C2 C1 C6 120.50(7) . . ?
C5 C6 C1 118.78(6) . . ?
C5 C6 C7 122.09(6) . . ?
C1 C6 C7 119.11(6) . . ?
C10 C9 C8 107.19(6) . . ?
C10 C9 C11 141.25(6) . . ?
C8 C9 C11 111.54(5) . . ?
O2 C14 O3 124.28(6) . . ?
O2 C14 C13 123.44(6) . . ?
O3 C14 C13 112.26(5) . . ?
C4 C5 C6 120.20(7) . . ?
C4 C3 C2 119.37(7) . . ?
C3 C4 C5 120.63(7) . . ?
C1 C2 C3 120.51(7) . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.050

