# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 1418804'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H12 O4'
_chemical_formula_sum            'C17 H12 O4'
_chemical_formula_weight         280.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   13.1267(4)
_cell_length_b                   3.86890(10)
_cell_length_c                   12.7810(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9450(10)
_cell_angle_gamma                90.00
_cell_volume                     647.56(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6506
_cell_measurement_theta_min      5.00
_cell_measurement_theta_max      68.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             292
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_T_max  0.9587
_exptl_absorpt_process_details   ?

_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  'D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7022
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         68.13
_reflns_number_total             2272
_reflns_number_gt                2255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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)+(0.0687P)²+0.2658P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(18)
_refine_ls_number_reflns         2272
_refine_ls_number_parameters     190
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1057
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
O1 O 0.41966(11) 0.2350(4) 0.62586(12) 0.0218(3) Uani 1 1 d . . .
O2 O 0.39313(10) 0.4590(4) 0.46263(11) 0.0171(3) Uani 1 1 d . . .
O3 O 0.75676(10) 0.0374(4) 0.31227(10) 0.0154(3) Uani 1 1 d . . .
O4 O 0.92507(11) 0.0162(4) 0.31398(11) 0.0221(4) Uani 1 1 d . . .
C1 C 0.26519(14) 0.5447(5) 0.58054(15) 0.0151(4) Uani 1 1 d . . .
C2 C 0.23221(16) 0.5316(5) 0.68184(17) 0.0185(4) Uani 1 1 d . . .
H2A H 0.2745 0.4302 0.7369 0.022 Uiso 1 1 calc R . .
C3 C 0.13758(16) 0.6668(5) 0.70232(18) 0.0216(5) Uani 1 1 d . . .
H3A H 0.1152 0.6600 0.7714 0.026 Uiso 1 1 calc R . .
C4 C 0.07567(15) 0.8125(5) 0.62083(19) 0.0216(5) Uani 1 1 d . . .
H4A H 0.0111 0.9061 0.6347 0.026 Uiso 1 1 calc R . .
C5 C 0.10751(15) 0.8218(6) 0.52006(18) 0.0205(5) Uani 1 1 d . . .
H5A H 0.0645 0.9188 0.4649 0.025 Uiso 1 1 calc R . .
C6 C 0.20241(15) 0.6896(5) 0.49942(17) 0.0177(4) Uani 1 1 d . . .
H6A H 0.2246 0.6977 0.4303 0.021 Uiso 1 1 calc R . .
C7 C 0.36663(14) 0.3955(5) 0.56256(16) 0.0157(4) Uani 1 1 d . . .
C8 C 0.48813(15) 0.3427(5) 0.43261(16) 0.0156(4) Uani 1 1 d . . .
C9 C 0.48644(14) 0.1713(5) 0.33684(15) 0.0157(4) Uani 1 1 d . . .
H9A H 0.4233 0.1223 0.2989 0.019 Uiso 1 1 calc R . .
C10 C 0.57776(15) 0.0724(5) 0.29722(15) 0.0156(4) Uani 1 1 d . . .
H10A H 0.5782 -0.0433 0.2317 0.019 Uiso 1 1 calc R . .
C11 C 0.66847(15) 0.1458(5) 0.35517(16) 0.0133(4) Uani 1 1 d . . .
C12 C 0.67114(15) 0.3178(5) 0.45138(15) 0.0141(4) Uani 1 1 d . . .
C13 C 0.57783(16) 0.4179(5) 0.48988(16) 0.0146(4) Uani 1 1 d . . .
H13A H 0.5768 0.5365 0.5549 0.018 Uiso 1 1 calc R . .
C14 C 0.85221(15) 0.1115(5) 0.35916(16) 0.0153(4) Uani 1 1 d . . .
C15 C 0.85511(15) 0.2920(5) 0.45850(15) 0.0165(4) Uani 1 1 d . . .
H15A H 0.9198 0.3467 0.4924 0.020 Uiso 1 1 calc R . .
C16 C 0.77042(14) 0.3863(5) 0.50514(14) 0.0139(4) Uani 1 1 d . . .
C17 C 0.77574(15) 0.5552(5) 0.61086(16) 0.0173(4) Uani 1 1 d . . .
H17D H 0.7064 0.6033 0.6310 0.026 Uiso 1 1 calc R . .
H17A H 0.8140 0.7722 0.6081 0.026 Uiso 1 1 calc R . .
H17B H 0.8103 0.4005 0.6626 0.026 Uiso 1 1 calc R . .


_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 C7 1.203(3) . ?
O2 C7 1.369(3) . ?
O2 C8 1.404(2) . ?
O3 C11 1.381(2) . ?
O3 C14 1.381(2) . ?
O4 C14 1.208(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.397(3) . ?
C1 C7 1.484(3) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C8 C13 1.374(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.397(3) . ?
C12 C13 1.406(3) . ?
C12 C16 1.455(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.447(3) . ?
C15 C16 1.347(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.498(3) . ?
C17 H17D 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?

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
C7 O2 C8 119.02(15) . . ?
C11 O3 C14 121.71(15) . . ?
C2 C1 C6 119.93(18) . . ?
C2 C1 C7 117.98(17) . . ?
C6 C1 C7 122.09(17) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.56(19) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 120.1 . . ?
O1 C7 O2 123.21(18) . . ?
O1 C7 C1 125.49(19) . . ?
O2 C7 C1 111.29(16) . . ?
C13 C8 C9 122.07(18) . . ?
C13 C8 O2 122.09(18) . . ?
C9 C8 O2 115.64(17) . . ?
C10 C9 C8 119.40(18) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 118.70(18) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
O3 C11 C10 116.02(17) . . ?
O3 C11 C12 121.56(16) . . ?
C10 C11 C12 122.42(18) . . ?
C11 C12 C13 118.02(17) . . ?
C11 C12 C16 118.04(18) . . ?
C13 C12 C16 123.93(18) . . ?
C8 C13 C12 119.38(18) . . ?
C8 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
O4 C14 O3 116.96(18) . . ?
O4 C14 C15 126.34(19) . . ?
O3 C14 C15 116.69(17) . . ?
C16 C15 C14 123.09(18) . . ?
C16 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
C15 C16 C12 118.76(18) . . ?
C15 C16 C17 121.90(17) . . ?
C12 C16 C17 119.34(18) . . ?
C16 C17 H17D 109.5 . . ?
C16 C17 H17A 109.5 . . ?
H17D C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17D C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        68.13
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1418803'
_audit_update_record             
;
2015-08-14 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H10 O4'
_chemical_formula_sum            'C16 H10 O4'
_chemical_formula_weight         266.24

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6490(5)
_cell_length_b                   28.779(2)
_cell_length_c                   7.2200(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.909(3)
_cell_angle_gamma                90.00
_cell_volume                     1242.70(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6031
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      68.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             552
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11930
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         68.41
_reflns_number_total             2266
_reflns_number_gt                1950
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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 > 2sigma(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)+(0.0649P)²+0.1423P] 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     SHELXL
_refine_ls_extinction_coef       0.0060(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2266
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O1 O -0.45144(18) 0.16161(4) -0.1059(2) 0.0764(4) Uani 1 1 d . . .
O2 O -0.82719(16) 0.15553(3) -0.25357(16) 0.0547(3) Uani 1 1 d . . .
O3 O -0.56116(15) 0.00198(3) -0.27852(15) 0.0504(3) Uani 1 1 d . . .
O4 O -0.43053(19) -0.06748(4) -0.2931(2) 0.0696(3) Uani 1 1 d . . .
C1 C -0.6751(3) 0.23035(5) -0.1923(2) 0.0522(4) Uani 1 1 d . . .
C2 C -0.8858(3) 0.24876(5) -0.2489(3) 0.0631(4) Uani 1 1 d . . .
H2A H -1.0073 0.2291 -0.2802 0.076 Uiso 1 1 calc R . .
C3 C -0.9163(4) 0.29631(6) -0.2591(3) 0.0795(5) Uani 1 1 d . . .
H3A H -1.0587 0.3085 -0.2985 0.095 Uiso 1 1 calc R . .
C4 C -0.7388(4) 0.32559(6) -0.2116(3) 0.0814(6) Uani 1 1 d . . .
H4A H -0.7605 0.3576 -0.2183 0.098 Uiso 1 1 calc R . .
C5 C -0.5296(4) 0.30786(6) -0.1543(3) 0.0797(6) Uani 1 1 d . . .
H5A H -0.4091 0.3279 -0.1212 0.096 Uiso 1 1 calc R . .
C6 C -0.4949(3) 0.26001(5) -0.1448(3) 0.0667(4) Uani 1 1 d . . .
H6A H -0.3524 0.2481 -0.1070 0.080 Uiso 1 1 calc R . .
C7 C -0.6319(2) 0.17966(5) -0.1771(2) 0.0518(3) Uani 1 1 d . . .
C8 C -0.8352(2) 0.10722(4) -0.2445(2) 0.0446(3) Uani 1 1 d . . .
C9 C -0.6836(2) 0.07782(4) -0.2664(2) 0.0455(3) Uani 1 1 d . . .
H9A H -0.5625 0.0893 -0.2844 0.055 Uiso 1 1 calc R . .
C10 C -0.7180(2) 0.03064(4) -0.26080(18) 0.0407(3) Uani 1 1 d . . .
C11 C -0.9000(2) 0.01201(4) -0.23948(18) 0.0409(3) Uani 1 1 d . . .
C12 C -1.0526(2) 0.04327(5) -0.2229(2) 0.0473(3) Uani 1 1 d . . .
H12A H -1.1778 0.0320 -0.2116 0.057 Uiso 1 1 calc R . .
C13 C -1.0203(2) 0.09042(5) -0.2231(2) 0.0486(3) Uani 1 1 d . . .
H13A H -1.1210 0.1109 -0.2091 0.058 Uiso 1 1 calc R . .
C14 C -0.5761(2) -0.04589(5) -0.2743(2) 0.0501(3) Uani 1 1 d . . .
C15 C -0.7631(2) -0.06487(5) -0.2486(2) 0.0506(3) Uani 1 1 d . . .
H15A H -0.7758 -0.0969 -0.2411 0.061 Uiso 1 1 calc R . .
C16 C -0.9182(2) -0.03756(5) -0.23527(19) 0.0470(3) Uani 1 1 d . . .
H16A H -1.0394 -0.0508 -0.2231 0.056 Uiso 1 1 calc R . .


_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 C7 1.1978(17) . ?
O2 C7 1.3589(16) . ?
O2 C8 1.3938(15) . ?
O3 C10 1.3788(14) . ?
O3 C14 1.3827(16) . ?
O4 C14 1.2064(16) . ?
C1 C2 1.382(2) . ?
C1 C6 1.386(2) . ?
C1 C7 1.4816(19) . ?
C2 C3 1.381(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.365(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.393(2) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C9 1.3772(18) . ?
C8 C13 1.3927(18) . ?
C9 C10 1.3805(18) . ?
C9 H9A 0.9300 . ?
C10 C11 1.3920(16) . ?
C11 C12 1.4001(18) . ?
C11 C16 1.4332(17) . ?
C12 C13 1.3739(19) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.4428(19) . ?
C15 C16 1.3329(19) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?

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
C7 O2 C8 122.67(11) . . ?
C10 O3 C14 121.97(10) . . ?
C2 C1 C6 119.46(14) . . ?
C2 C1 C7 122.54(13) . . ?
C6 C1 C7 118.00(14) . . ?
C3 C2 C1 120.13(16) . . ?
C3 C2 H2A 119.9 . . ?
C1 C2 H2A 119.9 . . ?
C4 C3 C2 120.49(19) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C5 C4 C3 119.96(16) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.61(17) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 119.35(17) . . ?
C1 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
O1 C7 O2 123.57(13) . . ?
O1 C7 C1 125.74(13) . . ?
O2 C7 C1 110.69(12) . . ?
C9 C8 C13 121.76(12) . . ?
C9 C8 O2 124.24(11) . . ?
C13 C8 O2 113.90(11) . . ?
C8 C9 C10 117.49(11) . . ?
C8 C9 H9A 121.3 . . ?
C10 C9 H9A 121.3 . . ?
O3 C10 C9 116.32(10) . . ?
O3 C10 C11 120.61(11) . . ?
C9 C10 C11 123.07(12) . . ?
C10 C11 C12 117.36(12) . . ?
C10 C11 C16 118.11(11) . . ?
C12 C11 C16 124.53(11) . . ?
C13 C12 C11 121.00(11) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C8 119.29(12) . . ?
C12 C13 H13A 120.4 . . ?
C8 C13 H13A 120.4 . . ?
O4 C14 O3 116.23(13) . . ?
O4 C14 C15 126.75(13) . . ?
O3 C14 C15 117.02(11) . . ?
C16 C15 C14 121.56(12) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C15 C16 C11 120.69(12) . . ?
C15 C16 H16A 119.7 . . ?
C11 C16 H16A 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.4(2) . . . . ?
C7 C1 C2 C3 179.50(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
C7 C1 C6 C5 -178.93(14) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C8 O2 C7 O1 4.1(2) . . . . ?
C8 O2 C7 C1 -175.18(11) . . . . ?
C2 C1 C7 O1 -170.50(16) . . . . ?
C6 C1 C7 O1 8.6(2) . . . . ?
C2 C1 C7 O2 8.7(2) . . . . ?
C6 C1 C7 O2 -172.13(13) . . . . ?
C7 O2 C8 C9 -36.4(2) . . . . ?
C7 O2 C8 C13 147.32(13) . . . . ?
C13 C8 C9 C10 -1.8(2) . . . . ?
O2 C8 C9 C10 -177.80(12) . . . . ?
C14 O3 C10 C9 179.74(12) . . . . ?
C14 O3 C10 C11 -0.53(18) . . . . ?
C8 C9 C10 O3 -178.60(11) . . . . ?
C8 C9 C10 C11 1.67(19) . . . . ?
O3 C10 C11 C12 -179.83(11) . . . . ?
C9 C10 C11 C12 -0.12(18) . . . . ?
O3 C10 C11 C16 0.38(17) . . . . ?
C9 C10 C11 C16 -179.91(12) . . . . ?
C10 C11 C12 C13 -1.43(19) . . . . ?
C16 C11 C12 C13 178.35(12) . . . . ?
C11 C12 C13 C8 1.4(2) . . . . ?
C9 C8 C13 C12 0.3(2) . . . . ?
O2 C8 C13 C12 176.72(12) . . . . ?
C10 O3 C14 O4 179.33(12) . . . . ?
C10 O3 C14 C15 -0.54(18) . . . . ?
O4 C14 C15 C16 -178.00(15) . . . . ?
O3 C14 C15 C16 1.9(2) . . . . ?
C14 C15 C16 C11 -2.1(2) . . . . ?
C10 C11 C16 C15 0.92(19) . . . . ?
C12 C11 C16 C15 -178.85(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        68.41
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.030
