#------------------------------------------------------------------------------
#$Date: 2017-07-29 09:09:48 +0300 (Sat, 29 Jul 2017) $
#$Revision: 199406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/81/2108149.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2108149
loop_
_publ_author_name
'Casati, Nicola'
'Genoni, Alessandro'
'Meyer, Benjamin'
'Krawczuk, Anna'
'Macchi, Piero'
_publ_section_title
;
 Exploring charge density analysis in crystals at high pressure: data
 collection, data analysis and advanced modelling
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              584
_journal_page_last               597
_journal_paper_doi               10.1107/S2052520617008356
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'C16 H10 O2'
_chemical_formula_weight         234.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '23-Nov-11 T13:28:37-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6187(3)
_cell_length_b                   11.5861(6)
_cell_length_c                   8.6105(3)
_cell_measurement_reflns_used    23117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.102
_cell_measurement_theta_min      1.498
_cell_volume                     858.80(6)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.701
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_radiation_wavelength     0.31073
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.701
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23117
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.701
_diffrn_reflns_theta_full        10.745
_diffrn_reflns_theta_max         18.102
_diffrn_reflns_theta_min         1.498
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       prism
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.798
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.138
_refine_ls_R_factor_gt           0.068
_refine_ls_shift/su_max          0.00649
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.00P)²+0.00P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.063
_reflns_number_gt                3317
_reflns_number_total             5033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            lc5086sup2.cif
_cod_data_source_block           BCA_7p7_GPa
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2108149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) C(15) Z O(1) C(6) Y
O(2) C(16) Z O(2) C(8) Y
C(1) C(15) Z C(1) C(2) Y
C(2) H(2) Z C(2) C(3) Y
C(3) H(3) Z C(3) C(2) Y
C(4) H(4) Z C(4) C(5) Y
C(5) H(5) Z C(5) C(4) Y
C(6) C(15) Z C(6) C(5) Y
C(7) H(7) Z C(7) C(6) Y
C(8) C(16) Z C(8) C(7) Y
C(9) H(9) Z C(9) C(8) Y
C(10) H(10) Z C(10) C(9) Y
C(11) H(11) Z C(11) C(12) Y
C(12) H(12) Z C(12) C(13) Y
C(13) C(16) Z C(13) C(14) Y
C(14) H(14) Z C(14) C(1) Y
C(15) O(1) Z C(15) C(6) Y
C(16) O(2) Z C(16) C(8) Y
H(2) C(2) Z H(2) C(3) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(5) Y
H(5) C(5) Z H(5) C(4) Y
H(7) C(7) Z H(7) C(6) Y
H(9) C(9) Z H(9) C(8) Y
H(10) C(10) Z H(10) C(9) Y
H(11) C(11) Z H(11) C(12) Y
H(12) C(12) Z H(12) C(13) Y
H(14) C(14) Z H(14) C(1) Y
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
O(1) 6.23(17) 0 -0.04(5) 0.16(8) 0.00(7) 0.01(5) 0.04(4) 0.00(6) -0.13(4)
0.09(4) -0.01(6) 0.01(5) 0.15(7) -0.06(6) 0.01(6) -0.05(4) 0.00(4) 0 0 0 0 0 0
0 0 0 0.970(8) 0.66(7) 0.66(7) 0.66(7) 0.66(7) 0.66(7)
O(2) 6.28(17) 0 0.01(5) 0.21(9) 0.02(7) 0.05(5) 0.02(5) 0.04(6) -0.03(4)
0.03(4) 0.10(6) 0.04(5) 0.03(6) 0.12(6) 0.18(7) -0.06(4) 0.08(5) 0 0 0 0 0 0 0
0 0 0.970(8) 0.66(7) 0.66(7) 0.66(7) 0.66(7) 0.66(7)
C(1) 3.9(2) 0 -0.07(13) -0.31(13) -0.24(11) 0.18(8) 0.14(7) -0.05(8) -0.23(8)
0.19(8) 0.35(10) 0.05(10) -0.19(12) 0.53(10) -0.21(10) 0.26(10) 0.14(10) 0 0 0
0 0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(2) 4.0(2) 0 -0.10(12) 0.06(14) -0.17(10) 0.20(7) 0.16(7) 0.13(8) -0.35(8)
-0.15(9) 0.32(9) -0.06(7) -0.25(10) 0.38(9) 0.04(10) 0.01(11) 0.01(11) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(3) 3.9(2) 0 -0.16(12) -0.01(16) -0.02(10) 0.18(7) -0.03(6) -0.19(8) -0.26(8)
-0.03(10) 0.50(9) -0.29(7) 0.08(10) 0.51(9) -0.03(10) 0.02(11) -0.09(13) 0 0 0
0 0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(4) 4.3(2) 0 -0.04(11) -0.01(13) -0.01(11) 0.15(7) 0.18(7) -0.11(7) -0.40(7)
-0.17(8) 0.53(9) 0.31(8) -0.20(10) 0.52(9) -0.05(10) 0.11(9) -0.02(10) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(5) 3.7(2) 0 -0.12(11) 0.00(12) -0.25(13) 0.17(8) -0.03(7) -0.10(8) -0.22(7)
-0.01(7) 0.35(10) -0.03(10) 0.04(10) 0.26(9) 0.16(10) 0.04(9) -0.13(9) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(6) 4.4(2) 0 0.14(9) 0.03(13) -0.20(14) 0.13(10) 0.07(7) 0.12(10) -0.30(7)
0.09(7) 0.71(13) 0.08(10) -0.27(16) 0.66(10) 0.25(11) -0.06(8) 0.03(9) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(7) 3.7(2) 0 0.13(9) -0.09(13) -0.14(15) -0.07(10) -0.07(6) -0.06(10) -0.34(7)
0.07(7) 0.60(12) -0.11(9) 0.26(12) 0.23(9) 0.00(9) -0.01(8) -0.12(9) 0 0 0 0 0
0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(8) 4.3(2) 0 0.24(9) -0.14(14) -0.11(15) 0.05(11) -0.11(8) 0.23(10) -0.36(7)
0.00(7) 0.68(14) -0.12(11) -0.26(18) 0.61(10) 0.32(11) -0.15(9) -0.06(9) 0 0 0
0 0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(9) 3.6(2) 0 0.12(9) -0.18(14) -0.04(14) 0.20(9) 0.04(6) -0.04(9) -0.28(8)
0.21(8) 0.30(11) -0.22(9) 0.25(12) 0.42(9) -0.29(10) -0.07(9) 0.13(9) 0 0 0 0 0
0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(10) 4.4(2) 0 0.05(12) -0.08(16) -0.25(11) 0.27(7) -0.16(6) -0.10(9) -0.27(8)
0.28(10) 0.64(9) -0.26(7) 0.03(10) 0.42(9) -0.32(10) -0.09(11) 0.27(12) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(11) 3.8(2) 0 0.13(10) -0.06(13) -0.07(11) 0.25(7) 0.31(7) -0.09(8) -0.11(7)
0.19(8) 0.37(9) 0.32(8) -0.04(10) 0.32(9) -0.35(10) -0.02(9) -0.10(9) 0 0 0 0 0
0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(12) 4.08(19) 0 0.01(12) -0.14(12) -0.13(10) 0.16(7) 0.20(7) 0.16(8) -0.23(8)
0.13(7) 0.54(9) 0.10(8) -0.01(9) 0.45(9) -0.12(9) -0.01(10) 0.09(9) 0 0 0 0 0 0
0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(13) 3.99(19) 0 0.08(13) -0.23(12) -0.06(11) 0.31(8) 0.19(7) -0.12(8) -0.32(8)
0.01(7) 0.43(10) 0.20(10) -0.05(12) 0.39(9) -0.02(10) 0.07(10) 0.12(10) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(14) 3.6(2) 0 -0.16(13) -0.22(12) -0.07(11) 0.11(8) 0.33(7) 0.07(8) -0.33(8)
0.03(8) 0.55(10) 0.29(8) -0.13(9) 0.39(9) -0.02(9) 0.11(10) 0.07(10) 0 0 0 0 0
0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(15) 4.5(2) 0 0.07(10) -0.29(13) 0.11(14) 0.31(10) 0.00(8) -0.15(10) -0.30(7)
-0.11(7) 0.89(13) -0.11(10) -0.24(15) 0.52(11) 0.43(12) -0.08(8) -0.03(8) 0 0 0
0 0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
C(16) 4.3(2) 0 0.18(10) 0.05(13) -0.02(15) 0.49(10) -0.12(8) -0.13(10) -0.22(7)
0.06(8) 0.75(13) -0.15(10) -0.32(15) 0.33(11) 0.26(12) -0.13(9) 0.17(9) 0 0 0 0
0 0 0 0 0 0.949(6) 0.702(12) 0.702(12) 0.702(12) 0.702(12) 0.702(12)
H(2) 0.99(6) 0 0 0 0.30(4) 0.24(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(3) 0.78(5) 0 0 0 0.27(3) 0.10(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(4) 0.78(5) 0 0 0 0.27(3) 0.10(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(5) 0.99(6) 0 0 0 0.30(4) 0.24(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(7) 0.93(8) 0 0 0 0.29(5) 0.34(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(9) 0.99(6) 0 0 0 0.30(4) 0.24(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(10) 0.78(5) 0 0 0 0.27(3) 0.10(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(11) 0.78(5) 0 0 0 0.27(3) 0.10(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(12) 0.99(6) 0 0 0 0.30(4) 0.24(4) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
H(14) 0.93(8) 0 0 0 0.29(5) 0.34(6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1
1 1 1 1
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
O(1) O 0.77025(17) -0.17125(15) 0.66121(15) 0.012 Uani 1 4
O(2) O 1.08704(19) -0.22845(16) 0.56334(16) 0.014 Uani 1 4
C(1) C 0.90418(19) -0.14276(17) 0.90617(17) 0.009 Uani 1 4
C(2) C 0.79789(19) -0.10085(18) 1.01254(17) 0.011 Uani 1 4
C(3) C 0.6849(2) -0.01983(19) 0.97881(19) 0.012 Uani 1 4
C(4) C 0.6656(2) 0.06061(19) 0.8535(2) 0.012 Uani 1 4
C(5) C 0.7662(2) 0.08419(18) 0.73886(18) 0.011 Uani 1 4
C(6) C 0.89045(19) 0.00932(17) 0.70749(16) 0.009 Uani 1 4
C(7) C 1.0330(2) 0.04033(17) 0.65542(17) 0.009 Uani 1 4
C(8) C 1.15486(19) -0.03792(17) 0.64484(16) 0.009 Uani 1 4
C(9) C 1.3091(2) -0.00932(18) 0.62091(18) 0.011 Uani 1 4
C(10) C 1.43257(19) -0.08419(19) 0.65644(18) 0.011 Uani 1 4
C(11) C 1.4357(2) -0.17456(18) 0.76514(18) 0.011 Uani 1 4
C(12) C 1.31863(19) -0.21157(17) 0.85980(17) 0.01 Uani 1 4
C(13) C 1.16043(19) -0.19626(17) 0.82973(17) 0.009 Uani 1 4
C(14) C 1.04714(19) -0.19164(18) 0.94151(17) 0.01 Uani 1 4
C(15) C 0.85325(17) -0.11095(16) 0.74556(16) 0.008 Uani 1 4
C(16) C 1.12516(18) -0.16185(17) 0.66733(17) 0.009 Uani 1 4
H(2) H 0.806356 -0.13489 1.129161 0.014 Uani 1 4
H(3) H 0.594671 -0.016338 1.061157 0.014 Uani 1 4
H(4) H 0.558793 0.108499 0.848162 0.014 Uani 1 4
H(5) H 0.75021 0.161609 0.67115 0.014 Uani 1 4
H(7) H 1.050345 0.128318 0.620596 0.014 Uani 1 4
H(9) H 1.333592 0.07378 0.572848 0.014 Uani 1 4
H(10) H 1.536101 -0.071357 0.593633 0.014 Uani 1 4
H(11) H 1.543418 -0.221037 0.777361 0.014 Uani 1 4
H(12) H 1.354789 -0.256013 0.965582 0.014 Uani 1 4
H(14) H 1.072442 -0.226704 1.054374 0.014 Uani 1 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0009 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0006 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(2) C(1) C(14) 126.85(15) 1_555 1_555 1_555 yes
C(2) C(1) C(15) 110.41(14) 1_555 1_555 1_555 yes
C(14) C(1) C(15) 122.12(12) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 124.99(15) 1_555 1_555 1_555 yes
C(1) C(2) H(2) 117.49 1_555 1_555 1_555 yes
C(3) C(2) H(2) 117.52 1_555 1_555 1_555 yes
C(2) C(3) C(4) 131.31(13) 1_555 1_555 1_555 yes
C(2) C(3) H(3) 114.41 1_555 1_555 1_555 yes
C(4) C(3) H(3) 114.28 1_555 1_555 1_555 yes
C(3) C(4) C(5) 128.20(17) 1_555 1_555 1_555 yes
C(3) C(4) H(4) 115.89 1_555 1_555 1_555 yes
C(5) C(4) H(4) 115.90 1_555 1_555 1_555 yes
C(4) C(5) C(6) 121.73(18) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 119.14 1_555 1_555 1_555 yes
C(6) C(5) H(5) 119.13 1_555 1_555 1_555 yes
C(5) C(6) C(7) 126.75(18) 1_555 1_555 1_555 yes
C(5) C(6) C(15) 111.31(14) 1_555 1_555 1_555 yes
C(7) C(6) C(15) 121.87(16) 1_555 1_555 1_555 yes
C(6) C(7) C(8) 122.61(17) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 118.47 1_555 1_555 1_555 yes
C(8) C(7) H(7) 118.92 1_555 1_555 1_555 yes
C(7) C(8) C(9) 125.55(18) 1_555 1_555 1_555 yes
C(7) C(8) C(16) 119.30(14) 1_555 1_555 1_555 yes
C(9) C(8) C(16) 115.09(16) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 122.82(18) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 118.50 1_555 1_555 1_555 yes
C(10) C(9) H(9) 118.68 1_555 1_555 1_555 yes
C(9) C(10) C(11) 126.84(13) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 116.50 1_555 1_555 1_555 yes
C(11) C(10) H(10) 116.66 1_555 1_555 1_555 yes
C(10) C(11) C(12) 128.89(16) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 115.33 1_555 1_555 1_555 yes
C(12) C(11) H(11) 115.78 1_555 1_555 1_555 yes
C(11) C(12) C(13) 125.74(15) 1_555 1_555 1_555 yes
C(11) C(12) H(12) 116.90 1_555 1_555 1_555 yes
C(13) C(12) H(12) 117.36 1_555 1_555 1_555 yes
C(12) C(13) C(14) 125.92(15) 1_555 1_555 1_555 yes
C(12) C(13) C(16) 111.58(12) 1_555 1_555 1_555 yes
C(14) C(13) C(16) 121.49(15) 1_555 1_555 1_555 yes
C(1) C(14) C(13) 120.57(15) 1_555 1_555 1_555 yes
C(1) C(14) H(14) 119.97 1_555 1_555 1_555 yes
C(13) C(14) H(14) 119.46 1_555 1_555 1_555 yes
O(1) C(15) C(1) 123.75(17) 1_555 1_555 1_555 yes
O(1) C(15) C(6) 122.68(16) 1_555 1_555 1_555 yes
C(1) C(15) C(6) 112.77(15) 1_555 1_555 1_555 yes
O(2) C(16) C(8) 124.38(16) 1_555 1_555 1_555 yes
O(2) C(16) C(13) 124.35(18) 1_555 1_555 1_555 yes
C(8) C(16) C(13) 111.09(15) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(15) 1.215(2) 1_555 1_555 yes
O(2) C(16) 1.215(2) 1_555 1_555 yes
C(1) C(2) 1.4126(19) 1_555 1_555 yes
C(1) C(14) 1.377(2) 1_555 1_555 yes
C(1) C(15) 1.477(2) 1_555 1_555 yes
C(2) C(3) 1.374(3) 1_555 1_555 yes
C(2) H(2) 1.0780 1_555 1_555 yes
C(3) C(4) 1.429(3) 1_555 1_555 yes
C(3) H(3) 1.0780 1_555 1_555 yes
C(4) C(5) 1.373(2) 1_555 1_555 yes
C(4) H(4) 1.0740 1_555 1_555 yes
C(5) C(6) 1.414(2) 1_555 1_555 yes
C(5) H(5) 1.075 1_555 1_555 yes
C(6) C(7) 1.376(2) 1_555 1_555 yes
C(6) C(15) 1.470(3) 1_555 1_555 yes
C(7) C(8) 1.394(2) 1_555 1_555 yes
C(7) H(7) 1.0750 1_555 1_555 yes
C(8) C(9) 1.395(2) 1_555 1_555 yes
C(8) C(16) 1.473(3) 1_555 1_555 yes
C(9) C(10) 1.396(3) 1_555 1_555 yes
C(9) H(9) 1.0730 1_555 1_555 yes
C(10) C(11) 1.404(2) 1_555 1_555 yes
C(10) H(10) 1.0760 1_555 1_555 yes
C(11) C(12) 1.395(2) 1_555 1_555 yes
C(11) H(11) 1.0740 1_555 1_555 yes
C(12) C(13) 1.387(2) 1_555 1_555 yes
C(12) H(12) 1.0790 1_555 1_555 yes
C(13) C(14) 1.4050(18) 1_555 1_555 yes
C(13) C(16) 1.472(2) 1_555 1_555 yes
C(14) H(14) 1.0660 1_555 1_555 yes
