#------------------------------------------------------------------------------
#$Date: 2025-08-20 15:59:05 +0100 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/63/4116375.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_4116375
loop_
_publ_author_name
'Eaton, Philip E.'
'Pramod, Kakumanu'
'Emrick, Todd'
'Gilardi, Richard'
_publ_contact_author
;
      Richard Gilardi
      Laboratory for the Structure of Matter
      The Naval Research Laboratory, Code 6030
      Washington, D. C. ; USA 20375-5341
;
_publ_contact_author_email       gilardi@nrl.navy.mil
_publ_contact_author_fax         '202 767 6874'
_publ_contact_author_phone       '202 404 2135'
_publ_section_title
;
 Building with Cubane-1,4-diyl. Synthesis of Aryl-Substituted Cubanes,
 p-[n]Cubyls, and Cubane-Separated Bis(arenes)1
;
_journal_coden_ASTM              JACSAT
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4111
_journal_page_last               4123
_journal_paper_doi               10.1021/ja983441f
_journal_volume                  121
_journal_year                    1999
_chemical_compound_source        'synthesis at U. of Chicago'
_chemical_formula_sum            'C30 H24'
_chemical_formula_weight         384.49
_chemical_name_common            Phenyltercubyl
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.258(2)
_cell_length_b                   6.0670(15)
_cell_length_c                   62.852(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      10.35
_cell_volume                     3911.6(16)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2491
_diffrn_reflns_theta_max         55.11
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        4.2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  na
_exptl_absorpt_correction_T_min  na
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -9.99(928)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.229
_refine_ls_hydrogen_treatment    'riding ideal'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         2463
_refine_ls_number_restraints     672
_refine_ls_restrained_S_all      1.105
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1793
_refine_ls_R_factor_obs          0.0900
_refine_ls_shift/esd_max         -0.040
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1224P)^2^+15.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3269
_refine_ls_wR_factor_obs         0.2133
_reflns_number_observed          1250
_reflns_number_total             2491
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja983441f_6.cif
_cod_data_source_block           eat17lty
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1224P)^2^+15.9240P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1224P)^2^+15.9240P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3911.4(16)
_cod_database_code               4116375
loop_
_symmetry_equiv_pos_as_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'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.019(7) 0.064(11) 0.042(8) 0.009(7) 0.010(6) 0.003(8)
C2 0.039(10) 0.049(9) 0.054(10) 0.004(7) 0.001(8) 0.015(8)
C3 0.024(7) 0.051(10) 0.058(9) 0.008(8) 0.008(7) -0.016(8)
C4 0.023(7) 0.033(9) 0.057(8) 0.004(6) 0.006(6) 0.006(7)
C5 0.030(8) 0.051(11) 0.046(9) 0.004(8) 0.005(7) 0.003(8)
C6 0.019(7) 0.050(9) 0.051(9) 0.007(8) 0.012(7) 0.003(8)
C7 0.013(8) 0.037(8) 0.067(11) 0.000(7) 0.011(8) 0.004(6)
C8 0.018(7) 0.063(11) 0.057(10) 0.007(8) -0.004(6) 0.018(8)
C9 0.022(7) 0.039(9) 0.049(7) 0.003(6) 0.002(6) 0.004(7)
C10 0.031(9) 0.030(8) 0.056(10) -0.003(6) 0.011(8) 0.006(7)
C11 0.016(7) 0.041(9) 0.066(10) -0.005(8) 0.007(7) -0.004(8)
C12 0.025(7) 0.020(8) 0.056(7) 0.001(6) 0.000(6) 0.007(6)
C13 0.029(7) 0.034(9) 0.048(9) 0.004(7) 0.003(7) 0.006(7)
C14 0.020(7) 0.022(8) 0.051(9) 0.006(7) 0.006(6) 0.004(6)
C15 0.015(7) 0.024(7) 0.066(10) -0.001(7) 0.014(7) 0.001(6)
C16 0.019(7) 0.071(11) 0.039(8) 0.010(8) 0.000(6) 0.003(8)
C17 0.021(7) 0.033(9) 0.059(8) 0.003(6) 0.005(6) 0.009(7)
C18 0.025(8) 0.024(7) 0.072(11) 0.001(7) -0.006(8) 0.005(7)
C19 0.022(7) 0.028(7) 0.067(11) 0.012(8) -0.002(7) -0.006(7)
C20 0.017(7) 0.051(11) 0.055(9) 0.002(7) 0.001(7) 0.001(7)
C21 0.022(7) 0.052(10) 0.056(10) 0.005(8) -0.003(7) -0.002(7)
C22 0.027(7) 0.025(8) 0.060(9) -0.005(7) 0.017(7) 0.008(7)
C23 0.029(9) 0.019(7) 0.072(11) -0.008(7) 0.019(8) 0.006(7)
C24 0.025(7) 0.044(10) 0.057(9) 0.001(8) 0.007(7) 0.028(7)
C25 0.070(10) 0.079(11) 0.046(8) -0.001(7) 0.014(7) 0.020(9)
C26 0.111(13) 0.091(12) 0.045(9) 0.017(8) 0.023(9) 0.024(10)
C27 0.135(15) 0.124(13) 0.059(10) 0.020(10) 0.041(10) 0.040(11)
C28 0.118(13) 0.128(14) 0.060(11) 0.011(10) 0.034(10) 0.035(12)
C29 0.098(12) 0.112(13) 0.068(11) 0.005(10) 0.032(9) 0.035(11)
C30 0.089(11) 0.099(11) 0.064(10) 0.001(9) 0.029(9) 0.030(10)
C31 0.038(8) 0.052(11) 0.043(8) 0.008(7) -0.002(6) -0.003(8)
C32 0.035(8) 0.069(11) 0.041(9) 0.000(8) -0.003(7) -0.003(8)
C33 0.051(10) 0.040(9) 0.052(10) 0.002(7) -0.002(9) 0.006(8)
C34 0.025(8) 0.035(9) 0.048(7) 0.003(6) 0.003(6) -0.004(7)
C35 0.039(8) 0.046(10) 0.057(9) -0.001(8) -0.015(8) 0.006(8)
C36 0.037(9) 0.039(9) 0.064(11) 0.009(7) -0.023(8) 0.000(8)
C37 0.028(7) 0.074(12) 0.042(9) 0.009(8) 0.000(7) -0.009(8)
C38 0.051(9) 0.047(10) 0.054(10) -0.001(8) -0.007(8) 0.010(9)
C39 0.037(8) 0.031(9) 0.056(8) 0.010(6) -0.002(7) 0.000(7)
C40 0.034(7) 0.034(9) 0.038(8) 0.004(7) -0.007(7) -0.005(7)
C41 0.041(9) 0.029(8) 0.051(10) 0.008(7) -0.002(8) -0.006(7)
C42 0.027(8) 0.043(10) 0.046(7) 0.008(7) -0.006(6) -0.002(7)
C43 0.035(8) 0.035(8) 0.045(9) 0.001(7) -0.010(7) 0.002(8)
C44 0.029(9) 0.027(8) 0.063(10) 0.009(7) -0.009(8) -0.006(7)
C45 0.022(7) 0.053(11) 0.051(9) 0.008(8) -0.004(7) -0.003(7)
C46 0.035(8) 0.025(9) 0.058(10) 0.001(7) -0.003(7) 0.007(7)
C47 0.036(8) 0.024(8) 0.046(7) 0.001(6) -0.002(6) 0.001(7)
C48 0.031(7) 0.027(8) 0.056(9) -0.004(7) -0.007(7) 0.006(7)
C49 0.041(10) 0.037(8) 0.045(10) -0.001(7) -0.009(9) -0.007(8)
C50 0.039(9) 0.045(10) 0.050(9) 0.001(7) -0.008(7) -0.001(8)
C51 0.039(8) 0.046(9) 0.044(10) 0.006(8) -0.012(7) 0.013(8)
C52 0.036(9) 0.032(8) 0.047(9) -0.001(6) -0.010(8) 0.005(7)
C53 0.035(8) 0.046(10) 0.050(9) -0.005(7) -0.011(7) -0.006(8)
C54 0.033(8) 0.045(9) 0.062(10) -0.002(8) 0.002(7) 0.013(8)
C55 0.024(7) 0.057(10) 0.048(8) 0.005(7) 0.000(7) 0.011(7)
C56 0.060(11) 0.072(12) 0.063(11) -0.002(10) -0.014(9) -0.019(10)
C57 0.078(15) 0.071(14) 0.098(16) 0.005(12) -0.035(11) -0.009(12)
C58 0.073(14) 0.089(15) 0.084(14) 0.012(11) -0.024(11) 0.022(11)
C59 0.094(15) 0.055(12) 0.056(10) 0.015(9) 0.001(10) 0.020(10)
C60 0.057(11) 0.064(10) 0.046(9) 0.006(8) 0.006(8) 0.005(9)
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.0009(7) 0.4892(14) 0.1917 0.042(4) Uani 1 d DU
C2 C 0.0097(8) 0.6993(11) 0.17733(10) 0.047(4) Uani 1 d DU
H2A H -0.0239(8) 0.8456(11) 0.18101(10) 0.057 Uiso 1 calc R
C3 C 0.1555(7) 0.6442(13) 0.17261(12) 0.045(4) Uani 1 d DU
H3A H 0.2274(7) 0.7505(13) 0.17290(12) 0.054 Uiso 1 calc R
C4 C 0.1133(7) 0.5056(13) 0.15278(9) 0.038(4) Uani 1 d DU
C5 C -0.0327(7) 0.5609(15) 0.15759(7) 0.043(4) Uani 1 d DU
H5A H -0.0973(7) 0.6068(15) 0.14699(7) 0.051 Uiso 1 calc R
C6 C -0.0429(7) 0.3509(14) 0.17183(8) 0.040(4) Uani 1 d DU
H6A H -0.1148(7) 0.2445(14) 0.17151(8) 0.048 Uiso 1 calc R
C7 C 0.1030(8) 0.2959(11) 0.16714(11) 0.039(4) Uani 1 d DU
H7A H 0.1368(8) 0.1497(11) 0.16346(11) 0.047 Uiso 1 calc R
C8 C 0.1453(6) 0.4343(16) 0.18690(10) 0.046(4) Uani 1 d DU
H8A H 0.2098(6) 0.3886(16) 0.19751(10) 0.055 Uiso 1 calc R
C9 C 0.1731(7) 0.5061(13) 0.13129(9) 0.037(3) Uani 1 d DU
C10 C 0.1813(9) 0.7079(11) 0.11581(13) 0.039(4) Uani 1 d DU
H10A H 0.1471(9) 0.8555(11) 0.11879(13) 0.047 Uiso 1 calc R
C11 C 0.3270(7) 0.6526(13) 0.11108(13) 0.041(4) Uani 1 d DU
H11A H 0.3983(7) 0.7600(13) 0.11066(13) 0.049 Uiso 1 calc R
C12 C 0.2841(7) 0.5023(13) 0.09206(11) 0.034(3) Uani 1 d DU
C13 C 0.1384(7) 0.5583(15) 0.09690(11) 0.037(4) Uani 1 d DU
H13A H 0.0728(7) 0.5973(15) 0.08622(11) 0.045 Uiso 1 calc R
C14 C 0.1304(7) 0.3561(13) 0.11218(13) 0.031(3) Uani 1 d DU
H14A H 0.0592(7) 0.2486(13) 0.11254(13) 0.037 Uiso 1 calc R
C15 C 0.2763(8) 0.3010(11) 0.10754(13) 0.035(4) Uani 1 d DU
H15A H 0.3107(8) 0.1535(11) 0.10456(13) 0.042 Uiso 1 calc R
C16 C 0.3190(7) 0.4508(15) 0.12646(11) 0.043(4) Uani 1 d DU
H16A H 0.3847(7) 0.4121(15) 0.13716(11) 0.051 Uiso 1 calc R
C17 C 0.3442(7) 0.4951(13) 0.07071(9) 0.037(3) Uani 1 d DU
C18 C 0.3525(8) 0.6938(11) 0.05487(13) 0.040(4) Uani 1 d DU
H18A H 0.3170(8) 0.8414(11) 0.05749(13) 0.048 Uiso 1 calc R
C19 C 0.4988(7) 0.6405(13) 0.05062(13) 0.039(4) Uani 1 d DU
H19A H 0.5694(7) 0.7492(13) 0.05017(13) 0.047 Uiso 1 calc R
C20 C 0.4584(7) 0.4853(15) 0.03174(11) 0.041(4) Uani 1 d DU
H20A H 0.4997(7) 0.4820(15) 0.01769(11) 0.049 Uiso 1 calc R
C21 C 0.3121(7) 0.5396(16) 0.03615(11) 0.043(4) Uani 1 d DU
H21A H 0.2472(7) 0.5752(16) 0.02524(11) 0.052 Uiso 1 calc R
C22 C 0.3040(7) 0.3407(13) 0.05185(13) 0.037(4) Uani 1 d DU
H22A H 0.2334(7) 0.2320(13) 0.05227(13) 0.045 Uiso 1 calc R
C23 C 0.4507(8) 0.2873(11) 0.04754(14) 0.040(4) Uani 1 d DU
H23A H 0.4861(8) 0.1398(11) 0.04490(14) 0.048 Uiso 1 calc R
C24 C 0.4910(6) 0.4413(15) 0.06628(12) 0.042(4) Uani 1 d DU
H24A H 0.5561(6) 0.4057(15) 0.07717(12) 0.051 Uiso 1 calc R
C25 C -0.0568(8) 0.4735(19) 0.21343(13) 0.065(5) Uani 1 d DU
C26 C -0.0416(11) 0.2928(19) 0.2265(2) 0.083(6) Uani 1 d DU
H26A H 0.0175(11) 0.1844(19) 0.2225(2) 0.099 Uiso 1 calc R
C27 C -0.1092(13) 0.2642(22) 0.2453(2) 0.106(6) Uani 1 d DU
H27A H -0.0969(13) 0.1407(22) 0.2538(2) 0.127 Uiso 1 calc R
C28 C -0.1960(13) 0.4286(24) 0.2508(2) 0.102(6) Uani 1 d DU
H28A H -0.2428(13) 0.4133(24) 0.2634(2) 0.122 Uiso 1 calc R
C29 C -0.2170(13) 0.6144(23) 0.2386(2) 0.093(6) Uani 1 d DU
H29A H -0.2761(13) 0.7228(23) 0.2427(2) 0.111 Uiso 1 calc R
C30 C -0.1457(11) 0.6309(20) 0.2200(2) 0.084(5) Uani 1 d DU
H30A H -0.1580(11) 0.7545(20) 0.2115(2) 0.101 Uiso 1 calc R
C31 C -0.2542(7) 0.5284(14) 0.34311(11) 0.044(4) Uani 1 d DU
C32 C -0.1076(7) 0.5824(17) 0.34802(13) 0.048(4) Uani 1 d DU
H32A H -0.0431(7) 0.6302(17) 0.33749(13) 0.058 Uiso 1 calc R
C33 C -0.1502(9) 0.7172(11) 0.36791(14) 0.048(4) Uani 1 d DU
H33A H -0.1164(9) 0.8627(11) 0.37185(14) 0.057 Uiso 1 calc R
C34 C -0.1395(7) 0.5029(13) 0.38198(11) 0.036(4) Uani 1 d DU
C35 C -0.0973(8) 0.3702(14) 0.36191(14) 0.047(4) Uani 1 d DU
H35A H -0.0254(8) 0.2640(14) 0.36139(14) 0.057 Uiso 1 calc R
C36 C -0.2433(9) 0.3161(12) 0.35701(15) 0.047(4) Uani 1 d DU
H36A H -0.2770(9) 0.1706(12) 0.35306(15) 0.056 Uiso 1 calc R
C37 C -0.2852(7) 0.4502(17) 0.37715(12) 0.048(4) Uani 1 d DU
H37A H -0.3496(7) 0.4019(17) 0.38769(12) 0.057 Uiso 1 calc R
C38 C -0.2959(8) 0.6627(15) 0.36331(13) 0.051(4) Uani 1 d DU
H38A H -0.3679(8) 0.7689(15) 0.36387(13) 0.061 Uiso 1 calc R
C39 C -0.0788(8) 0.4908(13) 0.40337(11) 0.042(4) Uani 1 d DU
C40 C 0.0679(7) 0.5431(15) 0.40844(11) 0.036(3) Uani 1 d DU
H40A H 0.1344(7) 0.5812(15) 0.39785(11) 0.043 Uiso 1 calc R
C41 C 0.0248(8) 0.6926(11) 0.42727(13) 0.040(4) Uani 1 d DU
H41A H 0.0601(8) 0.8392(11) 0.43039(13) 0.048 Uiso 1 calc R
C42 C 0.0310(7) 0.4883(13) 0.44269(10) 0.038(4) Uani 1 d DU
C43 C 0.0735(7) 0.3402(13) 0.42363(13) 0.039(4) Uani 1 d DU
H43A H 0.1439(7) 0.2311(13) 0.42401(13) 0.046 Uiso 1 calc R
C44 C -0.0726(9) 0.2887(11) 0.41860(13) 0.040(4) Uani 1 d DU
H44A H -0.1079(9) 0.1421(11) 0.41547(13) 0.048 Uiso 1 calc R
C45 C -0.1148(7) 0.4375(15) 0.43774(11) 0.042(4) Uani 1 d DU
H45A H -0.1810(7) 0.3989(15) 0.44834(11) 0.050 Uiso 1 calc R
C46 C -0.1211(7) 0.6405(13) 0.42255(13) 0.039(4) Uani 1 d DU
H46A H -0.1916(7) 0.7495(13) 0.42221(13) 0.047 Uiso 1 calc R
C47 C 0.0903(7) 0.4907(12) 0.46411(11) 0.036(3) Uani 1 d DU
C48 C 0.2370(7) 0.5477(14) 0.46871(12) 0.038(4) Uani 1 d DU
H48A H 0.3028(7) 0.5809(14) 0.45786(12) 0.045 Uiso 1 calc R
C49 C 0.1942(9) 0.7065(11) 0.48687(14) 0.041(4) Uani 1 d DU
H49A H 0.2289(9) 0.8551(11) 0.48920(14) 0.049 Uiso 1 calc R
C50 C 0.2018(8) 0.5115(15) 0.50325(10) 0.045(4) Uani 1 d DU
H50A H 0.2421(8) 0.5191(15) 0.51737(10) 0.054 Uiso 1 calc R
C51 C 0.2443(7) 0.3536(13) 0.48491(14) 0.043(4) Uani 1 d DU
H51A H 0.3153(7) 0.2458(13) 0.48577(14) 0.052 Uiso 1 calc R
C52 C 0.0983(8) 0.2972(11) 0.48039(13) 0.038(4) Uani 1 d DU
H52A H 0.0637(8) 0.1485(11) 0.47807(13) 0.046 Uiso 1 calc R
C53 C 0.0559(7) 0.4561(16) 0.49871(11) 0.044(4) Uani 1 d DU
H53A H -0.0098(7) 0.4227(16) 0.50956(11) 0.052 Uiso 1 calc R
C54 C 0.0483(7) 0.6503(13) 0.48249(13) 0.047(4) Uani 1 d DU
H54A H -0.0227(7) 0.7581(13) 0.48164(13) 0.056 Uiso 1 calc R
C55 C -0.3225(10) 0.5535(16) 0.32244(15) 0.043(4) Uani 1 d DU
C56 C -0.4166(14) 0.4104(21) 0.3150(2) 0.065(5) Uani 1 d DU
H56A H -0.4333(14) 0.2833(21) 0.3228(2) 0.078 Uiso 1 calc R
C57 C -0.4872(17) 0.4452(25) 0.2966(3) 0.083(7) Uani 1 d DU
H57A H -0.5462(17) 0.3415(25) 0.2916(3) 0.099 Uiso 1 calc R
C58 C -0.4656(16) 0.6420(26) 0.2862(2) 0.082(6) Uani 1 d DU
H58A H -0.5129(16) 0.6705(26) 0.2738(2) 0.098 Uiso 1 calc R
C59 C -0.3774(16) 0.7985(23) 0.2930(2) 0.068(5) Uani 1 d DU
H59A H -0.3639(16) 0.9291(23) 0.2856(2) 0.082 Uiso 1 calc R
C60 C -0.3104(13) 0.7511(20) 0.3115(2) 0.056(4) Uani 1 d DU
H60A H -0.2541(13) 0.8573(20) 0.3169(2) 0.067 Uiso 1 calc R
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C25 C1 C6 126.4(6) yes
C25 C1 C8 122.2(4) yes
C6 C1 C8 89.77(15) yes
C25 C1 C2 127.6(6) ?
C6 C1 C2 89.78(15) ?
C8 C1 C2 89.74(15) ?
C5 C2 C3 90.0(2) ?
C5 C2 C1 90.0(2) ?
C3 C2 C1 90.1(2) ?
C2 C3 C8 90.07(15) ?
C2 C3 C4 90.1(2) ?
C8 C3 C4 90.1(2) ?
C9 C4 C7 123.7(5) yes
C9 C4 C3 127.6(5) yes
C7 C4 C3 89.8(2) ?
C9 C4 C5 124.8(5) yes
C7 C4 C5 89.91(15) ?
C3 C4 C5 89.72(15) ?
C2 C5 C6 90.1(2) ?
C2 C5 C4 90.1(2) ?
C6 C5 C4 90.0(2) ?
C5 C6 C7 90.10(15) ?
C5 C6 C1 90.1(2) ?
C7 C6 C1 90.1(2) ?
C8 C7 C6 90.04(15) ?
C8 C7 C4 90.2(2) ?
C6 C7 C4 90.0(2) ?
C7 C8 C3 90.0(2) ?
C7 C8 C1 90.1(2) ?
C3 C8 C1 90.1(2) ?
C4 C9 C16 124.9(5) yes
C4 C9 C10 126.1(5) yes
C16 C9 C10 89.8(2) ?
C4 C9 C14 125.5(5) yes
C16 C9 C14 89.7(2) ?
C10 C9 C14 89.6(2) ?
C13 C10 C11 90.0(2) ?
C13 C10 C9 90.2(2) ?
C11 C10 C9 90.1(2) ?
C10 C11 C16 90.0(2) ?
C10 C11 C12 90.1(2) ?
C16 C11 C12 90.1(2) ?
C17 C12 C13 125.6(5) yes
C17 C12 C15 124.3(5) yes
C13 C12 C15 90.0(2) ?
C17 C12 C11 126.4(5) yes
C13 C12 C11 89.6(2) ?
C15 C12 C11 89.7(2) ?
C10 C13 C14 90.2(2) ?
C10 C13 C12 90.3(2) ?
C14 C13 C12 90.0(2) ?
C13 C14 C15 90.2(2) ?
C13 C14 C9 90.0(2) ?
C15 C14 C9 90.0(2) ?
C16 C15 C14 90.1(2) ?
C16 C15 C12 90.3(2) ?
C14 C15 C12 89.9(2) ?
C15 C16 C11 89.9(2) ?
C15 C16 C9 90.2(2) ?
C11 C16 C9 90.1(2) ?
C12 C17 C22 126.6(5) yes
C12 C17 C24 124.7(5) yes
C22 C17 C24 89.7(2) ?
C12 C17 C18 125.3(5) yes
C22 C17 C18 89.6(2) ?
C24 C17 C18 89.7(2) ?
C19 C18 C21 90.1(2) ?
C19 C18 C17 90.1(2) ?
C21 C18 C17 90.2(2) ?
C18 C19 C24 90.2(2) ?
C18 C19 C20 90.0(2) ?
C24 C19 C20 89.9(2) ?
C23 C20 C21 90.0(2) ?
C23 C20 C19 89.7(2) ?
C21 C20 C19 89.6(2) ?
C18 C21 C20 90.3(2) ?
C18 C21 C22 90.0(2) ?
C20 C21 C22 90.0(2) ?
C21 C22 C23 90.0(2) ?
C21 C22 C17 90.1(2) ?
C23 C22 C17 90.1(2) ?
C24 C23 C20 90.3(2) ?
C24 C23 C22 90.0(2) ?
C20 C23 C22 90.0(2) ?
C23 C24 C19 90.1(2) ?
C23 C24 C17 90.2(2) ?
C19 C24 C17 90.0(2) ?
C26 C25 C30 116.3(7) ?
C26 C25 C1 123.8(7) yes
C30 C25 C1 119.1(7) yes
C25 C26 C27 123.6(7) ?
C26 C27 C28 116.6(7) ?
C29 C28 C27 123.5(7) ?
C28 C29 C30 116.5(7) ?
C29 C30 C25 123.5(7) ?
C55 C31 C36 127.5(6) yes
C55 C31 C38 121.7(5) yes
C36 C31 C38 89.7(2) ?
C55 C31 C32 127.1(6) yes
C36 C31 C32 89.7(2) ?
C38 C31 C32 89.6(2) ?
C33 C32 C35 90.2(2) ?
C33 C32 C31 89.9(2) ?
C35 C32 C31 90.1(2) ?
C32 C33 C38 90.5(2) ?
C32 C33 C34 89.9(2) ?
C38 C33 C34 89.8(2) ?
C39 C34 C35 126.3(5) yes
C39 C34 C37 124.7(5) yes
C35 C34 C37 90.2(2) ?
C39 C34 C33 125.3(6) yes
C35 C34 C33 89.5(2) ?
C37 C34 C33 89.6(2) ?
C34 C35 C32 90.4(2) ?
C34 C35 C36 90.1(2) ?
C32 C35 C36 89.9(2) ?
C31 C36 C35 90.3(2) ?
C31 C36 C37 90.2(2) ?
C35 C36 C37 89.7(2) ?
C34 C37 C38 90.4(2) ?
C34 C37 C36 90.1(2) ?
C38 C37 C36 89.9(2) ?
C33 C38 C37 90.2(2) ?
C33 C38 C31 89.9(2) ?
C37 C38 C31 90.1(2) ?
C34 C39 C44 127.8(5) yes
C34 C39 C46 123.5(5) yes
C44 C39 C46 89.7(2) ?
C34 C39 C40 125.1(5) yes
C44 C39 C40 89.7(2) ?
C46 C39 C40 89.5(2) ?
C41 C40 C43 90.3(2) ?
C41 C40 C39 90.0(2) ?
C43 C40 C39 90.0(2) ?
C40 C41 C46 90.6(2) ?
C40 C41 C42 89.9(2) ?
C46 C41 C42 89.8(2) ?
C47 C42 C45 125.4(5) yes
C47 C42 C43 126.2(5) yes
C45 C42 C43 90.1(2) ?
C47 C42 C41 124.7(5) yes
C45 C42 C41 89.7(2) ?
C43 C42 C41 89.5(2) ?
C40 C43 C42 90.3(2) ?
C40 C43 C44 89.9(2) ?
C42 C43 C44 90.1(2) ?
C39 C44 C43 90.3(2) ?
C39 C44 C45 90.4(2) ?
C43 C44 C45 89.7(2) ?
C42 C45 C46 90.3(2) ?
C42 C45 C44 90.1(2) ?
C46 C45 C44 89.8(2) ?
C41 C46 C45 90.2(2) ?
C41 C46 C39 89.9(2) ?
C45 C46 C39 90.1(2) ?
C42 C47 C52 127.7(5) yes
C42 C47 C54 124.4(5) yes
C52 C47 C54 89.8(2) ?
C42 C47 C48 124.3(5) yes
C52 C47 C48 89.7(2) ?
C54 C47 C48 89.5(2) ?
C49 C48 C51 90.1(2) ?
C49 C48 C47 90.0(2) ?
C51 C48 C47 90.0(2) ?
C48 C49 C54 90.3(2) ?
C48 C49 C50 90.0(2) ?
C54 C49 C50 89.9(2) ?
C53 C50 C51 90.0(2) ?
C53 C50 C49 89.7(2) ?
C51 C50 C49 89.6(2) ?
C48 C51 C50 90.3(2) ?
C48 C51 C52 90.1(2) ?
C50 C51 C52 90.1(2) ?
C47 C52 C51 90.3(2) ?
C47 C52 C53 90.2(2) ?
C51 C52 C53 89.9(2) ?
C54 C53 C50 90.3(2) ?
C54 C53 C52 89.9(2) ?
C50 C53 C52 90.0(2) ?
C49 C54 C53 90.1(2) ?
C49 C54 C47 90.1(2) ?
C53 C54 C47 90.1(2) ?
C56 C55 C60 116.1(7) ?
C56 C55 C31 124.2(8) yes
C60 C55 C31 118.7(7) yes
C55 C56 C57 123.6(8) ?
C56 C57 C58 116.6(8) ?
C57 C58 C59 123.3(8) ?
C60 C59 C58 116.5(8) ?
C59 C60 C55 123.5(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C6 1.564(3) yes
C1 C8 1.565(3) yes
C1 C2 1.566(3) yes
C2 C5 1.560(3) yes
C2 C3 1.560(3) yes
C3 C8 1.562(3) yes
C3 C4 1.564(3) yes
C4 C7 1.563(3) yes
C4 C5 1.565(3) yes
C5 C6 1.561(3) yes
C6 C7 1.562(3) yes
C7 C8 1.561(3) yes
C1 C25 1.485(8) yes
C4 C9 1.484(6) yes
C9 C16 1.563(4) ?
C9 C10 1.566(4) ?
C9 C14 1.569(4) ?
C10 C13 1.559(4) ?
C10 C11 1.560(4) ?
C11 C16 1.562(4) ?
C11 C12 1.566(4) ?
C12 C17 1.477(6) yes
C12 C13 1.563(4) ?
C12 C15 1.563(4) ?
C13 C14 1.560(4) ?
C14 C15 1.561(4) ?
C15 C16 1.560(4) ?
C17 C22 1.566(4) ?
C17 C24 1.566(4) ?
C17 C18 1.566(4) ?
C18 C19 1.558(4) ?
C18 C21 1.559(4) ?
C19 C24 1.561(4) ?
C19 C20 1.570(4) ?
C20 C23 1.561(4) ?
C20 C21 1.561(4) ?
C21 C22 1.561(4) ?
C22 C23 1.562(4) ?
C23 C24 1.560(4) ?
C25 C26 1.380(5) yes
C25 C30 1.384(5) yes
C26 C27 1.380(5) yes
C27 C28 1.381(5) yes
C28 C29 1.381(5) yes
C29 C30 1.381(5) yes
C31 C55 1.484(8) yes
C31 C36 1.560(4) ?
C31 C38 1.568(4) ?
C31 C32 1.569(4) ?
C32 C33 1.557(4) ?
C32 C35 1.559(4) ?
C33 C38 1.558(4) ?
C33 C34 1.576(4) ?
C34 C39 1.483(6) yes
C34 C35 1.558(4) ?
C34 C37 1.558(4) ?
C35 C36 1.564(4) ?
C36 C37 1.565(4) ?
C37 C38 1.560(4) ?
C39 C44 1.557(4) ?
C39 C46 1.571(4) ?
C39 C40 1.571(4) ?
C40 C41 1.556(4) ?
C40 C43 1.559(4) ?
C41 C46 1.558(4) ?
C41 C42 1.574(4) ?
C42 C47 1.477(6) yes
C42 C45 1.559(4) ?
C42 C43 1.560(4) ?
C43 C44 1.564(4) ?
C44 C45 1.565(4) ?
C45 C46 1.560(4) ?
C47 C52 1.560(4) ?
C47 C54 1.568(4) ?
C47 C48 1.571(4) ?
C48 C49 1.557(4) ?
C48 C51 1.559(4) ?
C49 C54 1.560(4) ?
C49 C50 1.570(4) ?
C50 C53 1.561(4) ?
C50 C51 1.561(4) ?
C51 C52 1.562(4) ?
C52 C53 1.564(4) ?
C53 C54 1.560(4) ?
C55 C56 1.379(6) ?
C55 C60 1.387(6) ?
C56 C57 1.380(6) ?
C57 C58 1.381(6) ?
C58 C59 1.382(6) ?
C59 C60 1.380(6) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139120492