#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/59/1515993.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1515993
loop_
_publ_author_name
'Pal, Rumpa'
'Mukherjee, Somnath'
'Chandrasekhar, S.'
'Guru Row, T. N.'
_publ_contact_author
;
 Prof. T. N. Guru Row
 Solid State and Structural Chemistry Unit
 Indian Institute of Science
 Bangalore, 560 012
 India
;
_publ_section_title
;
 Exploring cyclopentadienone antiaromaticity: charge density studies of
 various tetracyclones.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              3479
_journal_page_last               3489
_journal_paper_doi               10.1021/jp5010924
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C29 H20 O'
_chemical_formula_sum            'C29 H20 O'
_chemical_formula_weight         384.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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             '07-Oct-10 T14:24:40-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 110.4910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2504(2)
_cell_length_b                   8.18850(10)
_cell_length_c                   21.5299(3)
_cell_measurement_reflns_used    49485
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      45.292
_cell_measurement_theta_min      2.644
_cell_volume                     4004.78(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_computing_structure_solution    'SHELXS-2012 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_details
;
  1 omega   21.00   89.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   57.0000 -150.0000 68

  2 omega   20.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   57.0000  120.0000 82

  3 omega    4.00   97.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000  120.0000 93

  4 omega   44.00  135.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -120.0000 91

  5 omega    3.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000  120.0000 61

  6 omega   67.00  133.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000  -60.0000 66

  7 omega   16.00   67.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -45.0000  -60.0000 51

  8 omega    3.00   29.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000 -180.0000 26

  9 omega  -55.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007   57.0000  -30.0000 90

 10 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000    0.0000 101

 11 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000   60.0000 90

 12 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000  -60.0000 100

 13 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000  120.0000 90

 14 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000    0.0000 90

 15 omega    0.00   69.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -30.0000    0.0000 69

 16 omega   51.00  141.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   61.0000 -180.0000 90

 17 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000  -90.0000 101

 18 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000  120.0000 101

 19 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000  120.0000 100

 20 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   30.0000 100

 21 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000    0.0000 100

 22 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -120.0000 100

 23 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000 -150.0000 100

 24 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -60.0000 100

 25 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000 -150.0000 101

 26 omega  -55.00   35.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007   57.0000  120.0000 90

 27 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   90.0000 100

 28 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000 -180.0000 100

 29 omega -134.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000  -30.0000 100

 30 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000   60.0000 100

 31 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000    0.0000 100

 32 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  -90.0000 100

 33 omega -104.00   -3.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.4007  -77.0000   60.0000 101

 34 omega    8.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       33.4007   37.0000   60.0000 98

 35 omega -134.00 -109.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -77.0000   60.0000 25

 36 omega    3.00  103.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180  -77.0000 -180.0000 100

 37 omega   43.00  143.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       73.1180   77.0000  150.0000 100

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0005614000
_diffrn_orient_matrix_UB_12      -0.0801467000
_diffrn_orient_matrix_UB_13      -0.0122566000
_diffrn_orient_matrix_UB_21      0.0312079000
_diffrn_orient_matrix_UB_22      0.0025818000
_diffrn_orient_matrix_UB_23      0.0114928000
_diffrn_orient_matrix_UB_31      0.0010896000
_diffrn_orient_matrix_UB_32      -0.0326348000
_diffrn_orient_matrix_UB_33      0.0309198000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Mova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            300110
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        52.0093
_diffrn_reflns_theta_max         45.292
_diffrn_reflns_theta_min         2.644
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  2.208
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.4493
_exptl_crystal_size_mid          0.2743
_exptl_crystal_size_min          0.1327
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         12412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.058
_reflns_number_gt                12412
_reflns_number_total             16790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp5010924_si_002.cif
_cod_data_source_block           mon1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 1515993.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               1515993
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,-Z
3 -X,-Y,-Z
4 1/2+X,-Y,+Z
5 1/2+X,1/2+Y,1/2+Z
6 1/2-X,1/2-Y,1/2-Z
7 -X,1/2+Y,1/2-Z
8 +X,1/2-Y,1/2+Z
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(1) Z O(1) C(2) Y
C(4) C(5) X C(4) C(3) Y
C(2) C(3) X C(2) C(1) Y
C(5) C(1) X C(5) C(4) Y
C(12) C(17) X C(12) C(13) Y
C(22) C(21) X C(22) C(23) Y
C(19) C(18) X C(19) C(20) Y
C(24) C(29) X C(24) C(25) Y
C(18) C(23) X C(18) C(19) Y
C(23) C(22) X C(23) C(18) Y
C(8) C(7) X C(8) C(9) Y
C(6) C(11) X C(6) C(7) Y
C(3) C(4) X C(3) C(2) Y
C(11) C(10) X C(11) C(6) Y
C(25) C(24) X C(25) C(26) Y
C(1) O(1) X C(1) C(2) Y
C(13) C(12) X C(13) C(14) Y
C(20) C(19) X C(20) C(21) Y
C(17) C(16) X C(17) C(12) Y
C(29) C(28) X C(29) C(24) Y
C(7) C(6) X C(7) C(8) Y
C(16) C(15) X C(16) C(17) Y
C(21) C(20) X C(21) C(22) Y
C(10) C(9) X C(10) C(11) Y
C(26) C(25) X C(26) C(27) Y
C(9) C(8) X C(9) C(10) Y
C(14) C(13) X C(14) C(15) Y
C(28) C(27) X C(28) C(29) Y
C(27) C(26) X C(27) C(28) Y
C(15) C(14) X C(15) C(16) Y
H(19) C(19) Z H(19) C(18) Y
H(23) C(23) Z H(23) C(22) Y
H(13) C(13) Z H(13) C(12) Y
H(22) C(22) Z H(22) C(21) Y
H(20) C(20) Z H(20) C(19) Y
H(8) C(8) Z H(8) C(7) Y
H(25) C(25) Z H(25) C(24) Y
H(9) C(9) Z H(9) C(8) Y
H(29) C(29) Z H(29) C(28) Y
H(21) C(21) Z H(21) C(20) Y
H(17) C(17) Z H(17) C(16) Y
H(11) C(11) Z H(11) C(10) Y
H(10) C(10) Z H(10) C(9) Y
H(7) C(7) Z H(7) C(6) Y
H(14) C(14) Z H(14) C(13) Y
H(28) C(28) Z H(28) C(27) Y
H(26) C(26) Z H(26) C(25) Y
H(16) C(16) Z H(16) C(15) Y
H(15) C(15) Z H(15) C(14) Y
H(27) C(27) Z H(27) C(26) 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
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
O(1) 6.07(2) 0 0.064(13) -0.017(11) -0.037(13) 0.012(15) -0.009(13) -0.005(12)
-0.128(13) -0.001(13) 0.002(10) -0.020(9) 0.014(9) 0.035(9) -0.004(9) 0.026(8)
-0.026(9) 0 0 0 0 0 0 0 0 0 0.997535 1.029888 1.029888 1.029888 1.029888
1.029888 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
C(4) 4.16(3) 0 0.046(15) -0.001(13) -0.013(12) -0.165(13) 0.008(12) -0.007(11)
0.035(13) 0.051(13) 0.018(13) 0.032(13) -0.004(12) -0.006(12) -0.002(12)
0.224(14) -0.050(14) 0 0 0 0 0 0 0 0 0 1.000151 0.974641 0.974641 0.974641
0.974641 0.974641 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2) 4.10(3) 0 0.068(14) 0.026(13) -0.026(12) -0.148(13) 0.000(11) -0.005(11)
0.038(13) 0.074(12) -0.005(13) 0.027(12) -0.007(12) 0.012(12) -0.008(12)
0.199(14) -0.089(13) 0 0 0 0 0 0 0 0 0 1.001536 0.983635 0.983635 0.983635
0.983635 0.983635 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(5) 4.01(3) 0 -0.043(13) 0.037(15) -0.016(12) -0.152(13) 0.012(11) 0.004(12)
-0.046(13) 0.005(13) 0.018(13) -0.004(12) 0.061(13) 0.010(13) -0.015(12)
0.206(14) -0.076(14) 0 0 0 0 0 0 0 0 0 1.001536 0.983635 0.983635 0.983635
0.983635 0.983635 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(12) 4.09(3) 0 0.033(14) 0.014(13) 0.007(12) -0.151(13) -0.019(12) -0.003(11)
0.016(12) -0.005(12) 0.009(13) -0.006(13) 0.027(12) -0.032(12) -0.017(12)
0.234(13) -0.017(13) 0 0 0 0 0 0 0 0 0 1.000944 0.994807 0.994807 0.994807
0.994807 0.994807 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(22) 4.02(4) 0 0.043(16) 0.035(17) 0.009(12) -0.177(14) 0.005(13) -0.006(12)
0.026(14) -0.021(15) -0.018(14) 0.005(13) -0.001(13) -0.011(13) 0.010(13)
0.237(15) 0.011(14) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(19) 4.08(4) 0 -0.002(15) 0.022(16) 0.020(12) -0.192(13) 0.000(12) -0.003(12)
-0.005(13) -0.002(14) 0.008(13) 0.016(12) 0.021(13) -0.002(12) 0.011(13)
0.252(15) -0.005(13) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(24) 4.09(3) 0 0.004(14) -0.002(14) 0.006(12) -0.179(13) -0.010(12) 0.002(12)
0.006(13) -0.011(13) 0.023(13) 0.011(12) 0.025(12) -0.021(13) 0.008(12)
0.240(13) -0.016(13) 0 0 0 0 0 0 0 0 0 1.000944 0.994807 0.994807 0.994807
0.994807 0.994807 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(18) 4.05(3) 0 0.020(13) 0.031(14) -0.001(12) -0.181(12) -0.001(11) -0.010(11)
0.004(13) -0.018(13) -0.017(12) 0.011(11) 0.010(12) -0.011(12) 0.001(12)
0.238(13) -0.013(13) 0 0 0 0 0 0 0 0 0 1.000944 0.994807 0.994807 0.994807
0.994807 0.994807 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(23) 4.00(4) 0 0.031(16) 0.044(15) 0.007(12) -0.169(13) -0.009(12) 0.005(11)
-0.004(13) -0.005(13) -0.017(13) 0.017(13) 0.015(12) -0.002(13) -0.031(12)
0.261(14) 0.017(13) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(8) 3.98(4) 0 0.036(16) 0.06(2) 0.004(13) -0.172(15) -0.004(13) -0.018(13)
0.018(15) -0.030(16) 0.007(15) 0.022(13) -0.007(14) -0.010(14) 0.005(14)
0.241(16) -0.001(15) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(6) 4.09(3) 0 0.013(14) 0.024(14) -0.015(12) -0.152(13) -0.018(11) 0.008(12)
0.028(13) -0.034(13) 0.016(13) -0.001(12) 0.026(12) -0.014(12) -0.022(12)
0.225(14) -0.008(14) 0 0 0 0 0 0 0 0 0 1.000944 0.994807 0.994807 0.994807
0.994807 0.994807 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(3) 4.12(3) 0 -0.006(13) 0.048(15) 0.000(12) -0.170(13) 0.010(11) -0.002(11)
-0.035(13) -0.031(13) -0.009(13) -0.023(12) 0.024(13) -0.001(12) 0.007(12)
0.243(14) -0.059(13) 0 0 0 0 0 0 0 0 0 1.000151 0.974641 0.974641 0.974641
0.974641 0.974641 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(11) 4.14(4) 0 -0.006(16) -0.013(17) -0.003(13) -0.201(14) 0.007(13) 0.028(12)
-0.026(14) 0.007(14) -0.016(14) 0.004(13) 0.018(13) -0.013(13) -0.024(13)
0.282(15) 0.021(14) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(25) 4.17(4) 0 0.001(16) 0.011(16) 0.021(13) -0.183(15) -0.025(13) 0.003(13)
-0.009(14) 0.008(14) 0.007(14) 0.020(14) 0.038(13) -0.016(13) 0.004(13)
0.265(15) 0.010(13) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(1) 4.07(3) 0 0.054(15) -0.008(13) 0.024(12) -0.281(14) -0.002(12) -0.006(11)
0.083(14) -0.015(13) 0.004(14) 0.026(14) 0.006(13) -0.007(13) -0.009(13)
0.322(15) -0.021(14) 0 0 0 0 0 0 0 0 0 1.000818 0.962704 0.962704 0.962704
0.962704 0.962704 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(13) 4.12(4) 0 0.037(15) 0.012(17) 0.000(13) -0.204(14) -0.018(12) -0.025(13)
-0.004(13) 0.029(14) 0.040(14) 0.006(13) 0.030(14) -0.013(13) -0.009(13)
0.238(15) 0.011(13) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(20) 3.95(4) 0 0.057(17) 0.054(17) 0.016(13) -0.160(14) 0.007(13) 0.006(12)
-0.014(15) -0.013(15) 0.021(14) 0.005(14) 0.010(13) 0.017(14) -0.001(13)
0.222(16) -0.018(15) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(17) 4.19(4) 0 -0.025(16) -0.037(17) 0.012(13) -0.207(14) -0.015(13) 0.036(13)
0.001(14) 0.026(14) -0.004(14) 0.050(13) 0.035(13) -0.016(14) -0.014(13)
0.267(15) -0.010(14) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(29) 4.15(4) 0 -0.012(15) -0.008(17) 0.020(13) -0.200(15) 0.003(13) 0.003(13)
-0.004(14) -0.013(14) -0.002(14) 0.004(13) 0.024(14) -0.017(13) -0.026(13)
0.254(15) 0.006(13) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(7) 4.16(4) 0 -0.006(16) -0.001(16) 0.034(13) -0.188(14) -0.016(13) 0.006(12)
-0.024(14) 0.027(15) -0.017(14) 0.017(13) 0.009(13) -0.030(13) -0.012(13)
0.230(15) -0.005(14) 0 0 0 0 0 0 0 0 0 0.999322 0.980779 0.980779 0.980779
0.980779 0.980779 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(16) 4.08(5) 0 -0.10(2) 0.020(18) -0.014(14) -0.183(16) -0.004(16) -0.007(13)
-0.037(17) -0.024(18) 0.005(16) 0.060(16) 0.036(14) -0.030(16) 0.000(15)
0.171(18) 0.027(17) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(21) 4.00(5) 0 0.072(16) 0.055(17) 0.032(12) -0.164(14) 0.018(12) -0.001(12)
0.041(14) -0.070(15) 0.008(13) 0.014(13) 0.015(13) 0.000(13) -0.021(13)
0.237(15) -0.021(14) 0 0 0 0 0 0 0 0 0 0.997343 1.005662 1.005662 1.005662
1.005662 1.005662 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(10) 4.16(4) 0 -0.038(19) -0.037(16) 0.001(14) -0.215(16) 0.006(15) 0.005(12)
-0.036(16) 0.025(16) 0.016(15) 0.014(15) 0.022(13) -0.016(14) -0.020(14)
0.278(17) 0.003(15) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(26) 4.18(4) 0 -0.026(16) -0.04(2) 0.003(15) -0.239(17) 0.002(14) -0.009(16)
-0.016(15) 0.022(17) -0.003(16) 0.003(15) 0.045(16) 0.008(15) 0.021(15)
0.212(17) -0.011(15) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(9) 4.13(5) 0 -0.003(17) 0.022(19) 0.045(13) -0.186(15) -0.003(14) -0.007(13)
0.022(16) -0.038(16) -0.034(14) 0.002(13) 0.018(14) 0.010(14) -0.012(14)
0.244(17) -0.002(16) 0 0 0 0 0 0 0 0 0 0.997343 1.005662 1.005662 1.005662
1.005662 1.005662 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(14) 4.22(4) 0 -0.022(17) 0.06(2) -0.029(14) -0.250(16) 0.013(14) 0.034(16)
0.037(17) 0.007(18) -0.007(16) 0.035(15) -0.003(16) 0.032(16) -0.002(16)
0.260(18) -0.082(16) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(28) 4.20(4) 0 0.01(2) -0.018(17) 0.024(15) -0.177(17) -0.029(17) 0.014(14)
-0.040(16) -0.020(16) 0.016(16) 0.011(17) 0.030(15) -0.048(16) 0.009(15)
0.237(17) 0.024(15) 0 0 0 0 0 0 0 0 0 0.999007 0.972228 0.972228 0.972228
0.972228 0.972228 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(27) 4.35(5) 0 0.035(19) -0.030(18) 0.027(15) -0.226(18) 0.002(17) 0.020(15)
-0.002(17) -0.012(16) -0.022(17) 0.008(16) 0.029(15) -0.001(16) -0.027(16)
0.287(17) -0.031(16) 0 0 0 0 0 0 0 0 0 0.997343 1.005662 1.005662 1.005662
1.005662 1.005662 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(15) 4.35(5) 0 -0.11(2) 0.052(19) -0.050(15) -0.217(18) -0.006(17) 0.006(14)
-0.042(18) -0.011(18) 0.042(17) 0.056(17) 0.001(15) -0.017(16) 0.035(17)
0.327(19) 0.060(18) 0 0 0 0 0 0 0 0 0 0.997343 1.005662 1.005662 1.005662
1.005662 1.005662 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
H(19) 0.88(2) 0 0 0 0.137(16) 0.04(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(23) 0.95(2) 0 0 0 0.168(18) 0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(13) 0.82(2) 0 0 0 0.115(17) 0.02(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(22) 0.95(2) 0 0 0 0.178(18) 0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(20) 0.94(2) 0 0 0 0.203(19) 0.07(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(8) 0.94(2) 0 0 0 0.20(2) 0.04(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(25) 0.78(2) 0 0 0 0.103(16) -0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(9) 0.89(2) 0 0 0 0.117(19) -0.02(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(29) 0.80(2) 0 0 0 0.117(17) -0.01(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(21) 1.03(2) 0 0 0 0.23(2) 0.06(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.2
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(17) 0.79(2) 0 0 0 0.077(17) -0.02(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11) 0.83(2) 0 0 0 0.083(18) -0.04(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(10) 0.73(2) 0 0 0 0.047(15) -0.069(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(7) 0.82(2) 0 0 0 0.116(15) 0.024(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(14) 0.76(2) 0 0 0 0.113(16) -0.06(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(28) 0.75(2) 0 0 0 0.085(16) -0.07(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(26) 0.74(2) 0 0 0 0.069(16) -0.06(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(16) 0.80(2) 0 0 0 0.113(18) -0.03(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(15) 0.67(2) 0 0 0 0.066(16) -0.12(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(27) 0.618(18) 0 0 0 0.073(14) -0.075(18) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 1.2 1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
O(1) 0.44912(2) 0.26910(8) 0.55924(3) 0.02 1 8
C(4) 0.535046(14) 0.24151(4) 0.460466(18) 0.011 1 8
C(2) 0.433426(14) 0.25561(4) 0.441768(18) 0.012 1 8
C(5) 0.533025(14) 0.23928(4) 0.522830(18) 0.012 1 8
C(12) 0.588009(14) 0.23222(4) 0.441880(18) 0.012 1 8
C(22) 0.404609(16) 0.40210(5) 0.23399(2) 0.015 1 8
C(19) 0.487186(15) 0.17051(4) 0.30421(2) 0.013 1 8
C(24) 0.368788(14) 0.25023(4) 0.415678(18) 0.012 1 8
C(18) 0.460275(14) 0.27070(4) 0.338157(18) 0.011 1 8
C(23) 0.419326(15) 0.38820(4) 0.302266(19) 0.013 1 8
C(8) 0.61163(2) 0.18948(5) 0.70710(2) 0.018 1 8
C(6) 0.579974(15) 0.23967(4) 0.588159(18) 0.012 1 8
C(3) 0.473186(13) 0.25541(4) 0.409943(17) 0.011 1 8
C(11) 0.636004(16) 0.30446(5) 0.59767(2) 0.015 1 8
C(25) 0.338363(17) 0.16409(5) 0.35734(2) 0.017 1 8
C(1) 0.468755(14) 0.25435(4) 0.514721(18) 0.013 1 8
C(13) 0.625152(16) 0.09587(5) 0.46067(2) 0.017 1 8
C(20) 0.471614(17) 0.18293(5) 0.23552(2) 0.016 1 8
C(17) 0.602031(17) 0.35785(5) 0.40599(2) 0.016 1 8
C(29) 0.335908(17) 0.32799(5) 0.44937(2) 0.017 1 8
C(7) 0.568700(17) 0.18183(5) 0.64400(2) 0.015 1 8
C(16) 0.65324(2) 0.34827(8) 0.39039(2) 0.023 1 8
C(21) 0.430025(18) 0.29824(5) 0.20015(2) 0.016 1 8
C(10) 0.678537(17) 0.31365(6) 0.66078(2) 0.019 1 8
C(26) 0.277181(19) 0.15959(6) 0.33246(3) 0.022 1 8
C(9) 0.66667(2) 0.25645(6) 0.71584(2) 0.02 1 8
C(14) 0.675293(19) 0.08510(7) 0.44365(3) 0.024 1 8
C(28) 0.274571(19) 0.32508(7) 0.42379(3) 0.023 1 8
C(27) 0.244860(19) 0.24204(8) 0.36523(3) 0.025 1 8
C(15) 0.68990(2) 0.21168(10) 0.40907(3) 0.027 1 8
H(19) 0.519254 0.080622 0.331559 0.029 1 8
H(23) 0.401014 0.468927 0.329869 0.028 1 8
H(13) 0.613899 -0.00402 0.487025 0.031 1 8
H(22) 0.375133 0.49728 0.20658 0.032 1 8
H(20) 0.491818 0.104283 0.20915 0.035 1 8
H(8) 0.601217 0.145548 0.74915 0.037 1 8
H(25) 0.363201 0.101245 0.33147 0.029 1 8
H(9) 0.698759 0.268244 0.765388 0.037 1 8
H(29) 0.358818 0.391208 0.495455 0.033 1 8
H(21) 0.418248 0.308703 0.146918 0.036 1 8
H(17) 0.574066 0.464748 0.392132 0.031 1 8
H(11) 0.645692 0.352775 0.555791 0.03 1 8
H(10) 0.720381 0.371508 0.667342 0.035 1 8
H(7) 0.525863 0.131566 0.638081 0.032 1 8
H(14) 0.702614 -0.022911 0.458112 0.04 1 8
H(28) 0.250097 0.387051 0.450377 0.043 1 8
H(26) 0.253689 0.094395 0.287042 0.036 1 8
H(16) 0.664062 0.448374 0.36393 0.041 1 8
H(15) 0.728749 0.205307 0.395366 0.046 1 8
H(27) 0.197242 0.238257 0.344865 0.043 1 8
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'
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(5) C(4) C(12) 127.06(3) 1_555 1_555 1_555 yes
C(5) C(4) C(3) 109.89(3) 1_555 1_555 1_555 yes
C(12) C(4) C(3) 123.06(3) 1_555 1_555 1_555 yes
C(24) C(2) C(3) 130.92(3) 1_555 1_555 1_555 yes
C(24) C(2) C(1) 122.75(3) 1_555 1_555 1_555 yes
C(3) C(2) C(1) 106.28(3) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 131.44(3) 1_555 1_555 1_555 yes
C(4) C(5) C(1) 106.07(3) 1_555 1_555 1_555 yes
C(6) C(5) C(1) 122.22(3) 1_555 1_555 1_555 yes
C(4) C(12) C(13) 119.68(3) 1_555 1_555 1_555 yes
C(4) C(12) C(17) 121.02(3) 1_555 1_555 1_555 yes
C(13) C(12) C(17) 119.29(3) 1_555 1_555 1_555 yes
C(23) C(22) C(21) 120.34(4) 1_555 1_555 1_555 yes
C(23) C(22) H(22) 120.76(4) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 118.83(4) 1_555 1_555 1_555 yes
C(18) C(19) C(20) 120.44(3) 1_555 1_555 1_555 yes
C(18) C(19) H(19) 119.40(4) 1_555 1_555 1_555 yes
C(20) C(19) H(19) 120.13(3) 1_555 1_555 1_555 yes
C(2) C(24) C(25) 120.90(3) 1_555 1_555 1_555 yes
C(2) C(24) C(29) 120.77(3) 1_555 1_555 1_555 yes
C(25) C(24) C(29) 118.32(3) 1_555 1_555 1_555 yes
C(19) C(18) C(23) 118.85(3) 1_555 1_555 1_555 yes
C(19) C(18) C(3) 122.07(3) 1_555 1_555 1_555 yes
C(23) C(18) C(3) 119.08(3) 1_555 1_555 1_555 yes
C(22) C(23) C(18) 120.54(3) 1_555 1_555 1_555 yes
C(22) C(23) H(23) 121.84(3) 1_555 1_555 1_555 yes
C(18) C(23) H(23) 117.60(3) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 120.16(4) 1_555 1_555 1_555 yes
C(7) C(8) H(8) 119.13(4) 1_555 1_555 1_555 yes
C(9) C(8) H(8) 120.69(4) 1_555 1_555 1_555 yes
C(5) C(6) C(11) 121.78(3) 1_555 1_555 1_555 yes
C(5) C(6) C(7) 120.08(3) 1_555 1_555 1_555 yes
C(11) C(6) C(7) 118.06(3) 1_555 1_555 1_555 yes
C(4) C(3) C(2) 109.58(3) 1_555 1_555 1_555 yes
C(4) C(3) C(18) 123.56(3) 1_555 1_555 1_555 yes
C(2) C(3) C(18) 126.84(3) 1_555 1_555 1_555 yes
C(6) C(11) C(10) 120.75(4) 1_555 1_555 1_555 yes
C(6) C(11) H(11) 119.81(4) 1_555 1_555 1_555 yes
C(10) C(11) H(11) 119.38(4) 1_555 1_555 1_555 yes
C(24) C(25) C(26) 120.92(4) 1_555 1_555 1_555 yes
C(24) C(25) H(25) 119.09(3) 1_555 1_555 1_555 yes
C(26) C(25) H(25) 119.99(4) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 125.85(4) 1_555 1_555 1_555 yes
O(1) C(1) C(5) 126.11(4) 1_555 1_555 1_555 yes
C(2) C(1) C(5) 107.99(3) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 120.48(4) 1_555 1_555 1_555 yes
C(12) C(13) H(13) 119.87(4) 1_555 1_555 1_555 yes
C(14) C(13) H(13) 119.61(4) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 120.19(4) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 120.53(4) 1_555 1_555 1_555 yes
C(21) C(20) H(20) 119.29(4) 1_555 1_555 1_555 yes
C(12) C(17) C(16) 120.00(4) 1_555 1_555 1_555 yes
C(12) C(17) H(17) 119.79(4) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 120.17(4) 1_555 1_555 1_555 yes
C(24) C(29) C(28) 120.56(4) 1_555 1_555 1_555 yes
C(24) C(29) H(29) 119.18(3) 1_555 1_555 1_555 yes
C(28) C(29) H(29) 120.26(4) 1_555 1_555 1_555 yes
C(8) C(7) C(6) 121.07(4) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 119.36(4) 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.57(3) 1_555 1_555 1_555 yes
C(17) C(16) C(15) 120.33(5) 1_555 1_555 1_555 yes
C(17) C(16) H(16) 118.93(6) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 120.73(5) 1_555 1_555 1_555 yes
C(22) C(21) C(20) 119.58(4) 1_555 1_555 1_555 yes
C(22) C(21) H(21) 120.20(4) 1_555 1_555 1_555 yes
C(20) C(21) H(21) 120.20(4) 1_555 1_555 1_555 yes
C(11) C(10) C(9) 120.59(4) 1_555 1_555 1_555 yes
C(11) C(10) H(10) 119.44(5) 1_555 1_555 1_555 yes
C(9) C(10) H(10) 119.89(4) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 120.25(5) 1_555 1_555 1_555 yes
C(25) C(26) H(26) 120.89(5) 1_555 1_555 1_555 yes
C(27) C(26) H(26) 118.84(4) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.35(4) 1_555 1_555 1_555 yes
C(8) C(9) H(9) 119.49(5) 1_555 1_555 1_555 yes
C(10) C(9) H(9) 121.10(5) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 120.22(5) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 118.65(6) 1_555 1_555 1_555 yes
C(15) C(14) H(14) 121.13(5) 1_555 1_555 1_555 yes
C(29) C(28) C(27) 120.60(5) 1_555 1_555 1_555 yes
C(29) C(28) H(28) 119.28(5) 1_555 1_555 1_555 yes
C(27) C(28) H(28) 120.12(4) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 119.30(4) 1_555 1_555 1_555 yes
C(26) C(27) H(27) 119.25(6) 1_555 1_555 1_555 yes
C(28) C(27) H(27) 121.45(6) 1_555 1_555 1_555 yes
C(16) C(15) C(14) 119.64(4) 1_555 1_555 1_555 yes
C(16) C(15) H(15) 119.13(7) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 121.22(7) 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(1) 1.2163(6) 1_555 1_555 yes
C(4) C(5) 1.3607(5) 1_555 1_555 yes
C(4) C(12) 1.4749(5) 1_555 1_555 yes
C(4) C(3) 1.5179(4) 1_555 1_555 yes
C(2) C(24) 1.4690(4) 1_555 1_555 yes
C(2) C(3) 1.3644(5) 1_555 1_555 yes
C(2) C(1) 1.5030(5) 1_555 1_555 yes
C(5) C(6) 1.4675(5) 1_555 1_555 yes
C(5) C(1) 1.5114(4) 1_555 1_555 yes
C(12) C(13) 1.4023(5) 1_555 1_555 yes
C(12) C(17) 1.3982(5) 1_555 1_555 yes
C(22) C(23) 1.3906(5) 1_555 1_555 yes
C(22) C(21) 1.3959(6) 1_555 1_555 yes
C(22) H(22) 1.0823(4) 1_555 1_555 yes
C(19) C(18) 1.4025(5) 1_555 1_555 yes
C(19) C(20) 1.3961(5) 1_555 1_555 yes
C(19) H(19) 1.0829(4) 1_555 1_555 yes
C(24) C(25) 1.4038(5) 1_555 1_555 yes
C(24) C(29) 1.4044(5) 1_555 1_555 yes
C(18) C(23) 1.4042(5) 1_555 1_555 yes
C(18) C(3) 1.4709(5) 1_555 1_555 yes
C(23) H(23) 1.0826(4) 1_555 1_555 yes
C(8) C(7) 1.3939(6) 1_555 1_555 yes
C(8) C(9) 1.3937(7) 1_555 1_555 yes
C(8) H(8) 1.0829(5) 1_555 1_555 yes
C(6) C(11) 1.4053(5) 1_555 1_555 yes
C(6) C(7) 1.4052(5) 1_555 1_555 yes
C(11) C(10) 1.3908(6) 1_555 1_555 yes
C(11) H(11) 1.0830(4) 1_555 1_555 yes
C(25) C(26) 1.3904(5) 1_555 1_555 yes
C(25) H(25) 1.0830(4) 1_555 1_555 yes
C(13) C(14) 1.3901(6) 1_555 1_555 yes
C(13) H(13) 1.0835(5) 1_555 1_555 yes
C(20) C(21) 1.3968(6) 1_555 1_555 yes
C(20) H(20) 1.0825(4) 1_555 1_555 yes
C(17) C(16) 1.3976(6) 1_555 1_555 yes
C(17) H(17) 1.0833(4) 1_555 1_555 yes
C(29) C(28) 1.3939(6) 1_555 1_555 yes
C(29) H(29) 1.0840(5) 1_555 1_555 yes
C(7) H(7) 1.0826(4) 1_555 1_555 yes
C(16) C(15) 1.3973(9) 1_555 1_555 yes
C(16) H(16) 1.0817(5) 1_555 1_555 yes
C(21) H(21) 1.0831(4) 1_555 1_555 yes
C(10) C(9) 1.3951(7) 1_555 1_555 yes
C(10) H(10) 1.0834(4) 1_555 1_555 yes
C(26) C(27) 1.3983(8) 1_555 1_555 yes
C(26) H(26) 1.0843(5) 1_555 1_555 yes
C(9) H(9) 1.0825(4) 1_555 1_555 yes
C(14) C(15) 1.3924(9) 1_555 1_555 yes
C(14) H(14) 1.0834(5) 1_555 1_555 yes
C(28) C(27) 1.3910(8) 1_555 1_555 yes
C(28) H(28) 1.0841(5) 1_555 1_555 yes
C(27) H(27) 1.0827(4) 1_555 1_555 yes
C(15) H(15) 1.0826(5) 1_555 1_555 yes
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
C(12) C(4) C(5) C(6) 5.13(3) 1_555 1_555 1_555 1_555 yes
C(12) C(4) C(5) C(1) 179.19(5) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(12) C(13) 59.46(4) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(12) C(17) -120.24(5) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(2) -2.20(3) 1_555 1_555 1_555 1_555 yes
C(5) C(4) C(3) C(18) 176.25(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -174.86(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(1) -0.80(3) 1_555 1_555 1_555 1_555 yes
C(12) C(4) C(3) C(2) 177.81(4) 1_555 1_555 1_555 1_555 yes
C(12) C(4) C(3) C(18) -3.74(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(12) C(13) -120.55(5) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(12) C(17) 59.75(4) 1_555 1_555 1_555 1_555 yes
C(24) C(2) C(3) C(4) -173.12(5) 1_555 1_555 1_555 1_555 yes
C(24) C(2) C(3) C(18) 8.50(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(24) C(25) 33.02(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(24) C(29) -148.50(6) 1_555 1_555 1_555 1_555 yes
C(24) C(2) C(1) O(1) -9.62(5) 1_555 1_555 1_555 1_555 yes
C(24) C(2) C(1) C(5) 172.90(4) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(24) C(25) -143.82(5) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(24) C(29) 34.66(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) O(1) 172.87(6) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 4.11(3) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(5) -4.61(3) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(18) -174.27(5) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(11) 25.14(4) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(6) C(7) -158.13(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(1) O(1) -174.20(6) 1_555 1_555 1_555 1_555 yes
C(4) C(5) C(1) C(2) 3.26(3) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(1) O(1) 0.53(5) 1_555 1_555 1_555 1_555 yes
C(6) C(5) C(1) C(2) 178.00(4) 1_555 1_555 1_555 1_555 yes
C(1) C(5) C(6) C(11) -148.10(5) 1_555 1_555 1_555 1_555 yes
C(1) C(5) C(6) C(7) 28.62(3) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(13) C(14) -179.93(6) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(13) H(13) 2.39(3) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(17) C(16) 178.38(6) 1_555 1_555 1_555 1_555 yes
C(4) C(12) C(17) H(17) 0.93(3) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(17) C(16) -1.32(4) 1_555 1_555 1_555 1_555 yes
C(17) C(12) C(13) C(14) -0.23(4) 1_555 1_555 1_555 1_555 yes
C(17) C(12) C(13) H(13) -177.91(6) 1_555 1_555 1_555 1_555 yes
C(13) C(12) C(17) H(17) -178.76(6) 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) C(18) 0.57(4) 1_555 1_555 1_555 1_555 yes
C(23) C(22) C(21) C(20) -1.73(4) 1_555 1_555 1_555 1_555 yes
C(21) C(22) C(23) H(23) 178.60(6) 1_555 1_555 1_555 1_555 yes
C(23) C(22) C(21) H(21) 179.54(6) 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(23) C(18) -176.20(6) 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(23) H(23) 1.83(3) 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(21) C(20) 175.10(6) 1_555 1_555 1_555 1_555 yes
H(22) C(22) C(21) H(21) -3.62(4) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(18) C(23) -2.67(3) 1_555 1_555 1_555 1_555 yes
C(20) C(19) C(18) C(3) 176.72(5) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(21) 1.54(4) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) H(20) -178.97(6) 1_555 1_555 1_555 1_555 yes
H(19) C(19) C(18) C(23) 179.19(5) 1_555 1_555 1_555 1_555 yes
H(19) C(19) C(18) C(3) -1.41(3) 1_555 1_555 1_555 1_555 yes
H(19) C(19) C(20) C(21) 179.66(6) 1_555 1_555 1_555 1_555 yes
H(19) C(19) C(20) H(20) -0.85(3) 1_555 1_555 1_555 1_555 yes
C(2) C(24) C(25) C(26) -179.69(6) 1_555 1_555 1_555 1_555 yes
C(2) C(24) C(25) H(25) -0.11(3) 1_555 1_555 1_555 1_555 yes
C(2) C(24) C(29) C(28) 178.82(6) 1_555 1_555 1_555 1_555 yes
C(2) C(24) C(29) H(29) -0.76(3) 1_555 1_555 1_555 1_555 yes
C(29) C(24) C(25) C(26) 1.79(4) 1_555 1_555 1_555 1_555 yes
C(25) C(24) C(29) C(28) -2.67(4) 1_555 1_555 1_555 1_555 yes
C(29) C(24) C(25) H(25) -178.62(6) 1_555 1_555 1_555 1_555 yes
C(25) C(24) C(29) H(29) 177.75(6) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(23) C(22) 1.63(3) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(23) H(23) -176.49(5) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(3) C(4) 46.35(4) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(3) C(2) -135.48(5) 1_555 1_555 1_555 1_555 yes
C(23) C(18) C(3) C(4) -134.25(5) 1_555 1_555 1_555 1_555 yes
C(23) C(18) C(3) C(2) 43.92(4) 1_555 1_555 1_555 1_555 yes
C(3) C(18) C(23) C(22) -177.79(5) 1_555 1_555 1_555 1_555 yes
C(3) C(18) C(23) H(23) 4.10(3) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) C(6) 0.54(4) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) -0.81(4) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) H(9) 176.41(7) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) H(7) -178.86(6) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(7) C(6) 179.04(6) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(7) H(7) -0.36(4) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) C(10) -179.29(7) 1_555 1_555 1_555 1_555 yes
H(8) C(8) C(9) H(9) -2.06(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(11) C(10) 175.59(6) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(11) H(11) -1.69(3) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) C(8) -176.38(6) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(7) H(7) 3.02(3) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) C(8) 0.46(4) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) C(10) -1.20(4) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(11) H(11) -178.48(6) 1_555 1_555 1_555 1_555 yes
C(11) C(6) C(7) H(7) 179.86(6) 1_555 1_555 1_555 1_555 yes
C(6) C(11) C(10) C(9) 0.95(4) 1_555 1_555 1_555 1_555 yes
C(6) C(11) C(10) H(10) -175.88(6) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(10) C(9) 178.24(6) 1_555 1_555 1_555 1_555 yes
H(11) C(11) C(10) H(10) 1.41(4) 1_555 1_555 1_555 1_555 yes
C(24) C(25) C(26) C(27) 0.32(4) 1_555 1_555 1_555 1_555 yes
C(24) C(25) C(26) H(26) 179.17(7) 1_555 1_555 1_555 1_555 yes
H(25) C(25) C(26) C(27) -179.27(7) 1_555 1_555 1_555 1_555 yes
H(25) C(25) C(26) H(26) -0.41(4) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) C(15) 1.53(5) 1_555 1_555 1_555 1_555 yes
C(12) C(13) C(14) H(14) -178.85(7) 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) C(15) 179.22(7) 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) H(14) -1.16(4) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) C(22) 0.68(4) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(21) H(21) 179.40(6) 1_555 1_555 1_555 1_555 yes
H(20) C(20) C(21) C(22) -178.81(6) 1_555 1_555 1_555 1_555 yes
H(20) C(20) C(21) H(21) -0.09(4) 1_555 1_555 1_555 1_555 yes
C(12) C(17) C(16) C(15) 1.58(5) 1_555 1_555 1_555 1_555 yes
C(12) C(17) C(16) H(16) -178.10(7) 1_555 1_555 1_555 1_555 yes
H(17) C(17) C(16) C(15) 179.02(7) 1_555 1_555 1_555 1_555 yes
H(17) C(17) C(16) H(16) -0.66(4) 1_555 1_555 1_555 1_555 yes
C(24) C(29) C(28) C(27) 1.45(5) 1_555 1_555 1_555 1_555 yes
C(24) C(29) C(28) H(28) -179.35(7) 1_555 1_555 1_555 1_555 yes
H(29) C(29) C(28) C(27) -178.97(7) 1_555 1_555 1_555 1_555 yes
H(29) C(29) C(28) H(28) 0.23(4) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) C(14) -0.29(5) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) H(15) 178.41(9) 1_555 1_555 1_555 1_555 yes
H(16) C(16) C(15) C(14) 179.39(9) 1_555 1_555 1_555 1_555 yes
H(16) C(16) C(15) H(15) -1.91(5) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) C(8) 0.08(4) 1_555 1_555 1_555 1_555 yes
C(11) C(10) C(9) H(9) -177.10(7) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(9) C(8) 176.88(7) 1_555 1_555 1_555 1_555 yes
H(10) C(10) C(9) H(9) -0.29(4) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) -1.58(5) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) H(27) 179.37(8) 1_555 1_555 1_555 1_555 yes
H(26) C(26) C(27) C(28) 179.54(8) 1_555 1_555 1_555 1_555 yes
H(26) C(26) C(27) H(27) 0.49(5) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -1.26(5) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) H(15) -179.93(9) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(15) C(16) 179.12(9) 1_555 1_555 1_555 1_555 yes
H(14) C(14) C(15) H(15) 0.45(5) 1_555 1_555 1_555 1_555 yes
C(29) C(28) C(27) C(26) 0.70(5) 1_555 1_555 1_555 1_555 yes
C(29) C(28) C(27) H(27) 179.74(8) 1_555 1_555 1_555 1_555 yes
H(28) C(28) C(27) C(26) -178.50(8) 1_555 1_555 1_555 1_555 yes
H(28) C(28) C(27) H(27) 0.54(5) 1_555 1_555 1_555 1_555 yes
