# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2015

####################################################################### 
# 
# 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_aa223
_database_code_depnum_ccdc_archive 'CCDC 1042757'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
; 
 diethyl 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)dibenzoate  
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H18 O4'
_chemical_formula_sum            'C26 H18 O4'
_chemical_formula_weight         394.40

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      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                   3.8538(9)
_cell_length_b                   10.179(3)
_cell_length_c                   13.000(3)
_cell_angle_alpha                97.18(5)
_cell_angle_beta                 96.03(5)
_cell_angle_gamma                100.60(5)
_cell_volume                     493.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1866
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             206
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            3292
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_max         28.606
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2188
_reflns_number_gt                1783
_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 RED, (Oxford Diffraction,2010).'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction,2010).'
_computing_data_reduction        'CrysAlis RED'
_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)+(0.0494P)²+0.0756P] 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         2188
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.1861(2) 1.34677(8) -0.32087(6) 0.0184(2) Uani 1 1 d . . . . .
O2 O 0.2175(2) 1.21660(9) -0.47109(6) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.7015(3) 0.85101(12) -0.13568(9) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.7858(3) 0.76045(12) -0.09353(9) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.8761(3) 0.65386(12) -0.05066(9) 0.0193(3) Uani 1 1 d . . . . .
C4 C 0.9551(3) 0.55554(12) -0.01798(9) 0.0198(3) Uani 1 1 d . . . . .
C11 C 0.5888(3) 0.95020(11) -0.19355(9) 0.0169(3) Uani 1 1 d . . . . .
C12 C 0.5584(3) 1.07710(12) -0.14318(9) 0.0189(3) Uani 1 1 d . . . . .
H12 H 0.6149 1.0989 -0.0694 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4460(3) 1.17052(11) -0.20105(9) 0.0180(3) Uani 1 1 d . . . . .
H13 H 0.4263 1.2565 -0.1670 0.022 Uiso 1 1 calc R U . . .
C14 C 0.3617(3) 1.13808(11) -0.30944(9) 0.0156(2) Uani 1 1 d . . . . .
C15 C 0.3893(3) 1.01164(11) -0.35940(9) 0.0185(3) Uani 1 1 d . . . . .
H15 H 0.3294 0.9895 -0.4331 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5035(3) 0.91840(12) -0.30220(9) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.5240 0.8327 -0.3366 0.023 Uiso 1 1 calc R U . . .
C17 C 0.2476(3) 1.23498(11) -0.37666(9) 0.0170(3) Uani 1 1 d . . . . .
C18 C 0.0803(3) 1.44531(12) -0.38320(9) 0.0193(3) Uani 1 1 d . . . . .
H18A H -0.1361 1.4035 -0.4328 0.023 Uiso 1 1 calc R U . . .
H18B H 0.2730 1.4789 -0.4237 0.023 Uiso 1 1 calc R U . . .
C19 C 0.0071(3) 1.56002(12) -0.30924(10) 0.0227(3) Uani 1 1 d . . . . .
H19A H -0.0651 1.6283 -0.3492 0.034 Uiso 1 1 calc R U . . .
H19B H -0.1844 1.5257 -0.2697 0.034 Uiso 1 1 calc R U . . .
H19C H 0.2231 1.6008 -0.2607 0.034 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 C17 1.3439(15) . ?
O1 C18 1.4537(14) . ?
O2 C17 1.2084(14) . ?
C1 C2 1.2060(17) . ?
C1 C11 1.4340(16) . ?
C2 C3 1.3631(17) . ?
C3 C4 1.2108(17) . ?
C4 C4 1.363(2) 2_765 ?
C11 C16 1.3988(17) . ?
C11 C12 1.4041(17) . ?
C12 C13 1.3856(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3957(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.3948(17) . ?
C14 C17 1.4914(16) . ?
C15 C16 1.3815(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.5049(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C17 O1 C18 114.64(9) . . ?
C2 C1 C11 175.08(12) . . ?
C1 C2 C3 177.07(12) . . ?
C4 C3 C2 176.48(13) . . ?
C3 C4 C4 179.49(17) . 2_765 ?
C16 C11 C12 119.71(11) . . ?
C16 C11 C1 118.96(11) . . ?
C12 C11 C1 121.32(11) . . ?
C13 C12 C11 120.04(11) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.90(11) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.07(11) . . ?
C15 C14 C17 117.26(10) . . ?
C13 C14 C17 122.66(11) . . ?
C16 C15 C14 120.30(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 119.98(11) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O2 C17 O1 123.22(11) . . ?
O2 C17 C14 124.04(11) . . ?
O1 C17 C14 112.73(10) . . ?
O1 C18 C19 107.61(10) . . ?
O1 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O1 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_aa250a
_database_code_depnum_ccdc_archive 'CCDC 1042758'
_audit_update_record             
;
2015-01-09 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
;
octa-1,3,5,7-tetrayne-1,8-diylbis(4,1-phenylene) diacetate   
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H14 O4'
_chemical_formula_sum            'C24 H14 O4'
_chemical_formula_weight         366.35

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                   40.449(19)
_cell_length_b                   3.8627(10)
_cell_length_c                   11.605(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.87(5)
_cell_angle_gamma                90
_cell_volume                     1806.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1256
_cell_measurement_theta_min      3
_cell_measurement_theta_max      29

_exptl_crystal_description       plates
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'Xcalibur, Ruby'
_diffrn_detector_area_resol_mean 10.3456
_diffrn_reflns_number            3683
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         28.649
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2026
_reflns_number_gt                1542
_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 RED, (Oxford Diffraction,2010).'
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction,2010).'
_computing_data_reduction        'CrysAlis RED'
_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)+(0.0347P)²+1.1616P] 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         2026
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.32881(3) 0.2102(3) 0.56786(10) 0.0265(3) Uani 1 1 d . . . . .
O2 O 0.29058(3) -0.0720(4) 0.45124(11) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.42777(4) 0.3272(5) 0.26258(16) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.44840(4) 0.3721(5) 0.19546(16) 0.0258(4) Uani 1 1 d . . . . .
C3 C 0.47082(4) 0.4240(5) 0.11600(16) 0.0278(4) Uani 1 1 d . . . . .
C4 C 0.48956(4) 0.4725(5) 0.04200(16) 0.0282(4) Uani 1 1 d . . . . .
C11 C 0.40198(4) 0.2823(5) 0.33839(15) 0.0225(4) Uani 1 1 d . . . . .
C12 C 0.40836(4) 0.1271(5) 0.44638(15) 0.0238(4) Uani 1 1 d . . . . .
H12 H 0.4299 0.0421 0.4695 0.029 Uiso 1 1 calc R U . . .
C13 C 0.38343(4) 0.0964(5) 0.51968(15) 0.0238(4) Uani 1 1 d . . . . .
H13 H 0.3877 -0.0078 0.5936 0.029 Uiso 1 1 calc R U . . .
C14 C 0.35212(4) 0.2191(5) 0.48439(15) 0.0217(4) Uani 1 1 d . . . . .
C15 C 0.34490(4) 0.3706(5) 0.37785(15) 0.0231(4) Uani 1 1 d . . . . .
H15 H 0.3232 0.4528 0.3552 0.028 Uiso 1 1 calc R U . . .
C16 C 0.36993(4) 0.4004(5) 0.30466(15) 0.0236(4) Uani 1 1 d . . . . .
H16 H 0.3653 0.5023 0.2305 0.028 Uiso 1 1 calc R U . . .
C17 C 0.29863(4) 0.0617(5) 0.54190(16) 0.0240(4) Uani 1 1 d . . . . .
C18 C 0.27801(4) 0.0929(5) 0.64214(16) 0.0295(4) Uani 1 1 d . . . . .
H18A H 0.2921 0.0610 0.7143 0.044 Uiso 1 1 calc R U . . .
H18B H 0.2606 -0.0846 0.6362 0.044 Uiso 1 1 calc R U . . .
H18C H 0.2678 0.3228 0.6417 0.044 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 C17 1.359(2) . ?
O1 C14 1.408(2) . ?
O2 C17 1.192(2) . ?
C1 C2 1.201(2) . ?
C1 C11 1.431(2) . ?
C2 C3 1.362(3) . ?
C3 C4 1.207(2) . ?
C4 C4 1.360(4) 5_665 ?
C11 C12 1.393(2) . ?
C11 C16 1.399(2) . ?
C12 C13 1.379(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(2) . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.492(2) . ?
C18 H18A 0.9817 . ?
C18 H18B 0.9817 . ?
C18 H18C 0.9818 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C14 119.94(14) . . ?
C2 C1 C11 177.04(19) . . ?
C1 C2 C3 177.8(2) . . ?
C4 C3 C2 177.1(2) . . ?
C3 C4 C4 179.5(3) . 5_665 ?
C12 C11 C16 119.25(16) . . ?
C12 C11 C1 121.06(16) . . ?
C16 C11 C1 119.68(16) . . ?
C13 C12 C11 120.16(16) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.21(16) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 122.11(16) . . ?
C15 C14 O1 121.64(16) . . ?
C13 C14 O1 115.99(15) . . ?
C14 C15 C16 118.50(16) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C11 120.76(17) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O2 C17 O1 123.45(17) . . ?
O2 C17 C18 126.44(17) . . ?
O1 C17 C18 110.11(16) . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 109.3 . . ?
C17 C18 H18C 109.7 . . ?
H18A C18 H18C 109.3 . . ?
H18B C18 H18C 109.3 . . ?

_refine_diff_density_max         0.198
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.044

