#------------------------------------------------------------------------------
#$Date: 2017-01-20 15:42:21 +0200 (Fri, 20 Jan 2017) $
#$Revision: 190777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/42/4024238.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_4024238
loop_
_publ_author_name
'Hui Huang'
'Timothy Stewart'
'Matthias Gutmann'
'Takashi Ohhara'
'Nobuo Niimura'
'Yu-Xue Li'
'Jian-Feng Wen'
'Robert Bau'
'Henry N. C. Wong'
_publ_contact_author
;
      Dr. Henry N.C. Wong
      Shanghai-Hong Kong Joint Laboratory in Chemical Synthesis
      The Chinese Academy of Sciences
      354 Feng Lin Road
      Shanghai 200032
      China
;
_publ_contact_author_email       hncwong@cuhk.edu.hk
_publ_section_title
;
To Flip or Not To Flip? Assessing the Inversion Barrier of the
Tetraphenylene Framework with Enantiopure 2,15-Dideuteriotetraphenylene and
2,7-Dimethyltetraphenylene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              359
_journal_page_last               369
_journal_paper_doi               10.1021/jo802061p
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C24 H12 D4'
_chemical_formula_sum            'C24 H12 D4'
_chemical_formula_weight         308.4148
_chemical_name_common            tetraphenylene
_chemical_name_systematic        Dideuteriotetraphenylene
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.976(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.423(2)
_cell_length_b                   13.0638(18)
_cell_length_c                   16.267(2)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      +165
_cell_measurement_theta_min      +12.5
_cell_volume                     3217.6(8)
_computing_data_collection       'ISIS inst_ctrl_prgm_(Akeroyed et al. 2002)'
_computing_data_reduction        SXD2001
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.241
_diffrn_measured_fraction_theta_max 0.242
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'synchroton spallation source'
_diffrn_radiation_type           'polychromatic beam of neutrons'
_diffrn_radiation_wavelength     0
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            32220
_diffrn_reflns_theta_full        84.66
_diffrn_reflns_theta_max         84.66
_diffrn_reflns_theta_min         7.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  2.2617
_exptl_absorpt_correction_T_min  1.6175
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Gaussian intergration with 32 grid points'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             964
_exptl_crystal_size_max          3.0
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.5
_refine_diff_density_max         7.800
_refine_diff_density_min         -3.590
_refine_diff_density_rms         0.721
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(0)
_refine_ls_extinction_coef       0.00285(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         32220
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+393.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                32220
_reflns_number_total             32220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802061p_si_005.cif
_cod_data_source_block           tbcot
_cod_depositor_comments
;
 Changing _atom_site_type_symbol data item values that represent deuterium
 from 'Dh' to 'D'.

 Antanas Vaitkus,
 2017-01-20
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4024238
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3214(2) 0.75878(19) 0.3965(2) 0.00456(18) Uani 1 1 d . . .
C2 C 0.34129(19) 0.86467(18) 0.4051(2) 0.00456(18) Uani 1 1 d . . .
C3 C 0.42117(17) 0.90274(16) 0.40211(18) 0.00456(18) Uani 1 1 d D . .
C4 C 0.48949(18) 0.83720(16) 0.38931(18) 0.00456(18) Uani 1 1 d D . .
Dh4 D 0.5555(5) 0.8685(6) 0.3842(8) 0.00456(18) Uani 1 1 d D . .
C5 C 0.4728(2) 0.73240(17) 0.38045(19) 0.00456(18) Uani 1 1 d D . .
C6 C 0.3891(2) 0.69151(19) 0.3836(2) 0.00456(18) Uani 1 1 d . . .
C7 C 0.3702(2) 0.5812(2) 0.3621(2) 0.00466(18) Uani 1 1 d . . .
C8 C 0.3810(2) 0.54693(19) 0.2838(2) 0.00466(18) Uani 1 1 d D . .
C9 C 0.37163(19) 0.44148(17) 0.26202(18) 0.00466(18) Uani 1 1 d D . .
Dh9 D 0.3757(8) 0.4214(6) 0.1962(5) 0.00466(18) Uani 1 1 d D . .
C10 C 0.34553(17) 0.37377(17) 0.31638(16) 0.00466(18) Uani 1 1 d D . .
C11 C 0.33655(19) 0.40641(18) 0.39606(18) 0.00466(18) Uani 1 1 d . . .
C12 C 0.3480(2) 0.5099(2) 0.4204(2) 0.00466(18) Uani 1 1 d . . .
C13 C 0.3392(2) 0.5411(2) 0.5070(2) 0.00479(18) Uani 1 1 d . . .
C14 C 0.3963(2) 0.49608(18) 0.57741(17) 0.00479(18) Uani 1 1 d . . .
C15 C 0.38975(18) 0.51603(16) 0.65686(17) 0.00479(18) Uani 1 1 d D . .
C16 C 0.32243(19) 0.58297(16) 0.67234(18) 0.00479(18) Uani 1 1 d D . .
Dh16 D 0.3162(7) 0.6048(7) 0.7370(4) 0.00479(18) Uani 1 1 d D . .
C17 C 0.26630(19) 0.63238(17) 0.60369(18) 0.00479(18) Uani 1 1 d D . .
C18 C 0.2722(2) 0.6090(2) 0.5208(2) 0.00479(18) Uani 1 1 d . . .
C19 C 0.2047(2) 0.6541(2) 0.4520(2) 0.00514(17) Uani 1 1 d . . .
C20 C 0.11592(19) 0.62935(16) 0.44911(19) 0.00514(17) Uani 1 1 d D . .
C21 C 0.04901(18) 0.67750(17) 0.39449(15) 0.00514(17) Uani 1 1 d D . .
Dh21 D -0.0222(4) 0.6580(7) 0.3915(7) 0.00514(17) Uani 1 1 d D . .
C22 C 0.07025(19) 0.74691(17) 0.33517(18) 0.00514(17) Uani 1 1 d D . .
C23 C 0.1599(2) 0.76921(19) 0.3347(2) 0.00514(17) Uani 1 1 d . . .
C24 C 0.2277(2) 0.7244(2) 0.3940(2) 0.00514(17) Uani 1 1 d . . .
H2 H 0.2860(4) 0.9128(4) 0.4179(4) 0.0173(3) Uani 1 1 d . . .
H3 H 0.4377(5) 0.9851(4) 0.4083(5) 0.0173(3) Uani 1 1 d . . .
H5 H 0.5241(5) 0.6795(4) 0.3652(4) 0.0173(3) Uani 1 1 d . . .
H8 H 0.3923(4) 0.6039(4) 0.2376(4) 0.0173(3) Uani 1 1 d . . .
H10 H 0.3386(5) 0.2916(4) 0.3015(5) 0.0173(3) Uani 1 1 d . . .
H11 H 0.3282(4) 0.3485(4) 0.4449(4) 0.0173(3) Uani 1 1 d . . .
H14 H 0.4437(4) 0.4374(4) 0.5657(4) 0.0173(3) Uani 1 1 d . . .
H15 H 0.4350(4) 0.4844(5) 0.7105(4) 0.0173(3) Uani 1 1 d . . .
H17 H 0.2174(4) 0.6887(4) 0.6159(4) 0.0173(3) Uani 1 1 d . . .
H20 H 0.0989(4) 0.5711(3) 0.4901(4) 0.0173(3) Uani 1 1 d . . .
H22 H 0.0188(4) 0.7860(5) 0.2849(4) 0.0173(3) Uani 1 1 d . . .
H23 H 0.1814(4) 0.8211(4) 0.2888(4) 0.0173(3) Uani 1 1 d . . .
C25 C 0.2949(2) 0.2476(2) 0.0479(2) 0.00551(18) Uani 1 1 d . . .
C26 C 0.38674(19) 0.26729(17) 0.05067(19) 0.00551(18) Uani 1 1 d . . .
C27 C 0.45352(18) 0.22155(17) 0.11293(15) 0.00551(18) Uani 1 1 d D . .
C28 C 0.42891(19) 0.15140(18) 0.16861(18) 0.00551(18) Uani 1 1 d D . .
Dh28 D 0.4810(5) 0.1151(8) 0.2169(6) 0.00551(18) Uani 1 1 d D . .
C29 C 0.3398(2) 0.1309(2) 0.1651(2) 0.00551(18) Uani 1 1 d D . .
C30 C 0.2719(2) 0.1773(2) 0.1061(2) 0.00551(18) Uani 1 1 d . . .
C31 C 0.1792(2) 0.1431(2) 0.1035(2) 0.00468(18) Uani 1 1 d . . .
C32 C 0.16219(19) 0.03818(18) 0.0945(2) 0.00468(18) Uani 1 1 d D . .
C33 C 0.07385(17) 0.00046(16) 0.09891(18) 0.00468(18) Uani 1 1 d D . .
Dh33 D 0.0618(6) -0.0835(5) 0.0923(8) 0.00468(18) Uani 1 1 d D . .
C34 C 0.00672(17) 0.06922(16) 0.10839(19) 0.00468(18) Uani 1 1 d D . .
C35 C 0.0258(2) 0.17310(17) 0.1192(2) 0.00468(18) Uani 1 1 d . . .
C36 C 0.1115(2) 0.21090(19) 0.1174(2) 0.00468(18) Uani 1 1 d . . .
C37 C 0.1290(2) 0.32151(19) 0.1374(2) 0.00488(18) Uani 1 1 d . . .
C38 C 0.1189(2) 0.35692(18) 0.2174(2) 0.00488(18) Uani 1 1 d . . .
C39 C 0.1323(2) 0.45729(17) 0.24067(18) 0.00488(18) Uani 1 1 d D . .
C40 C 0.14863(18) 0.52986(17) 0.17884(16) 0.00488(18) Uani 1 1 d D . .
Dh40 D 0.1622(9) 0.6105(5) 0.1991(6) 0.00488(18) Uani 1 1 d D . .
C41 C 0.1605(2) 0.49573(18) 0.10053(18) 0.00488(18) Uani 1 1 d D . .
C42 C 0.1518(2) 0.39193(19) 0.0796(2) 0.00488(18) Uani 1 1 d . . .
C43 C 0.1610(2) 0.3617(2) -0.0064(2) 0.00495(18) Uani 1 1 d . . .
C44 C 0.1050(2) 0.40696(19) -0.07362(17) 0.00495(18) Uani 1 1 d D . .
C45 C 0.11411(18) 0.38105(16) -0.15870(17) 0.00495(18) Uani 1 1 d D . .
Dh45 D 0.0655(6) 0.4166(8) -0.2101(5) 0.00495(18) Uani 1 1 d D . .
C46 C 0.1775(2) 0.31249(15) -0.17269(18) 0.00495(18) Uani 1 1 d D . .
C47 C 0.2364(2) 0.27356(17) -0.10524(18) 0.00495(18) Uani 1 1 d . . .
C48 C 0.2276(2) 0.2932(2) -0.0219(2) 0.00495(18) Uani 1 1 d . . .
H26 H 0.4044(4) 0.3173(4) 0.0030(4) 0.0175(3) Uani 1 1 d . . .
H27 H 0.5226(4) 0.2429(5) 0.1096(5) 0.0175(3) Uani 1 1 d . . .
H29 H 0.3254(4) 0.0710(4) 0.2075(4) 0.0175(3) Uani 1 1 d . . .
H32 H 0.2137(4) -0.0183(4) 0.0905(4) 0.0175(3) Uani 1 1 d . . .
H34 H -0.0573(4) 0.0346(4) 0.1135(5) 0.0175(3) Uani 1 1 d . . .
H35 H -0.0277(5) 0.2255(4) 0.1241(4) 0.0175(3) Uani 1 1 d . . .
H38 H 0.0953(4) 0.3034(4) 0.2599(4) 0.0175(3) Uani 1 1 d . . .
H39 H 0.1239(5) 0.4809(5) 0.3026(4) 0.0175(3) Uani 1 1 d . . .
H41 H 0.1856(4) 0.5466(4) 0.0582(4) 0.0175(3) Uani 1 1 d . . .
H44 H 0.0497(4) 0.4542(4) -0.0626(4) 0.0175(3) Uani 1 1 d . . .
H46 H 0.1843(5) 0.2970(5) -0.2367(4) 0.0175(3) Uani 1 1 d . . .
H47 H 0.2912(4) 0.2243(4) -0.1153(4) 0.0175(3) Uani 1 1 d . . .
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
C6 C1 C2 118.1(3) . . ?
C6 C1 C24 122.9(3) . . ?
C2 C1 C24 118.8(2) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 H2 122.8(4) . . ?
C1 C2 H2 114.3(4) . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 Dh4 146.0(3) . . ?
C4 C3 Dh4 25.9(2) . . ?
C2 C3 H3 123.7(4) . . ?
C4 C3 H3 116.2(4) . . ?
Dh4 C3 H3 90.2(4) . . ?
Dh4 C4 C5 120.3(4) . . ?
Dh4 C4 C3 120.6(4) . . ?
C5 C4 C3 119.0(2) . . ?
C4 Dh4 C5 33.5(3) . . ?
C4 Dh4 C3 33.4(3) . . ?
C5 Dh4 C3 66.93(19) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 Dh4 26.2(2) . . ?
C6 C5 Dh4 147.5(3) . . ?
C4 C5 H5 120.5(4) . . ?
C6 C5 H5 117.9(4) . . ?
Dh4 C5 H5 94.4(4) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 119.7(2) . . ?
C1 C6 C7 121.2(3) . . ?
C8 C7 C12 119.2(3) . . ?
C8 C7 C6 118.2(2) . . ?
C12 C7 C6 122.5(3) . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 Dh9 148.4(3) . . ?
C9 C8 Dh9 27.5(2) . . ?
C7 C8 H8 118.2(4) . . ?
C9 C8 H8 120.6(4) . . ?
Dh9 C8 H8 93.1(4) . . ?
Dh9 C9 C10 123.2(5) . . ?
Dh9 C9 C8 116.4(5) . . ?
C10 C9 C8 119.7(2) . . ?
C9 Dh9 C8 36.1(3) . . ?
C9 Dh9 C10 31.5(3) . . ?
C8 Dh9 C10 67.30(19) . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 Dh9 25.3(2) . . ?
C11 C10 Dh9 145.0(3) . . ?
C9 C10 H10 121.2(4) . . ?
C11 C10 H10 118.6(4) . . ?
Dh9 C10 H10 96.3(4) . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11 119.8(4) . . ?
C12 C11 H11 118.2(4) . . ?
C11 C12 C7 118.3(3) . . ?
C11 C12 C13 119.8(2) . . ?
C7 C12 C13 121.9(2) . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 C12 121.4(3) . . ?
C14 C13 C12 119.3(2) . . ?
C15 C14 C13 122.9(2) . . ?
C15 C14 H14 118.5(4) . . ?
C13 C14 H14 118.3(4) . . ?
C14 C15 C16 118.9(3) . . ?
C14 C15 H15 122.9(4) . . ?
C16 C15 H15 118.1(4) . . ?
Dh16 C16 C15 121.7(5) . . ?
Dh16 C16 C17 118.3(5) . . ?
C15 C16 C17 119.7(2) . . ?
C16 Dh16 C17 35.1(3) . . ?
C18 C17 C16 120.8(2) . . ?
C18 C17 Dh16 147.4(3) . . ?
C16 C17 Dh16 26.6(2) . . ?
C18 C17 H17 119.5(4) . . ?
C16 C17 H17 119.7(4) . . ?
Dh16 C17 H17 93.1(4) . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C19 118.1(2) . . ?
C13 C18 C19 123.6(3) . . ?
C20 C19 C24 119.9(3) . . ?
C20 C19 C18 118.1(3) . . ?
C24 C19 C18 121.9(3) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 Dh21 25.6(2) . . ?
C19 C20 Dh21 147.2(3) . . ?
C21 C20 H20 118.8(4) . . ?
C19 C20 H20 119.6(4) . . ?
Dh21 C20 H20 93.1(4) . . ?
Dh21 C21 C20 122.1(5) . . ?
Dh21 C21 C22 118.1(5) . . ?
C20 C21 C22 119.5(2) . . ?
C21 Dh21 C22 34.9(3) . . ?
C21 Dh21 C20 32.2(3) . . ?
C22 Dh21 C20 67.0(2) . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 Dh21 27.0(2) . . ?
C23 C22 Dh21 146.4(3) . . ?
C21 C22 H22 123.8(4) . . ?
C23 C22 H22 116.7(4) . . ?
Dh21 C22 H22 96.8(4) . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 116.0(4) . . ?
C22 C23 H23 123.4(5) . . ?
C23 C24 C19 118.7(3) . . ?
C23 C24 C1 118.6(3) . . ?
C19 C24 C1 122.6(3) . . ?
C30 C25 C26 117.9(3) . . ?
C30 C25 C48 122.5(3) . . ?
C26 C25 C48 119.2(2) . . ?
C27 C26 C25 121.5(2) . . ?
C27 C26 H26 120.7(4) . . ?
C25 C26 H26 117.8(4) . . ?
C28 C27 C26 119.2(2) . . ?
C28 C27 Dh28 26.7(2) . . ?
C26 C27 Dh28 145.8(3) . . ?
C28 C27 H27 125.4(4) . . ?
C26 C27 H27 115.3(4) . . ?
Dh28 C27 H27 98.8(4) . . ?
Dh28 C28 C29 121.3(5) . . ?
Dh28 C28 C27 119.3(5) . . ?
C29 C28 C27 119.3(3) . . ?
C28 Dh28 C27 34.0(3) . . ?
C28 Dh28 C29 32.9(3) . . ?
C27 Dh28 C29 66.9(2) . . ?
C28 C29 C30 123.0(3) . . ?
C28 C29 Dh28 25.8(2) . . ?
C30 C29 Dh28 148.8(3) . . ?
C28 C29 H29 115.5(4) . . ?
C30 C29 H29 121.4(4) . . ?
Dh28 C29 H29 89.8(5) . . ?
C25 C30 C29 119.0(3) . . ?
C25 C30 C31 122.5(3) . . ?
C29 C30 C31 118.3(3) . . ?
C32 C31 C36 120.0(3) . . ?
C32 C31 C30 117.2(2) . . ?
C36 C31 C30 122.6(3) . . ?
C31 C32 C33 118.9(2) . . ?
C31 C32 H32 122.8(4) . . ?
C33 C32 H32 118.0(4) . . ?
Dh33 C33 C34 121.9(5) . . ?
Dh33 C33 C32 117.8(5) . . ?
C34 C33 C32 120.3(2) . . ?
C35 C34 C33 119.7(2) . . ?
C35 C34 H34 124.1(4) . . ?
C33 C34 H34 115.9(4) . . ?
C34 C35 C36 120.9(2) . . ?
C34 C35 H35 118.5(4) . . ?
C36 C35 H35 120.4(4) . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 C37 117.6(2) . . ?
C31 C36 C37 122.0(3) . . ?
C42 C37 C38 119.0(2) . . ?
C42 C37 C36 123.0(3) . . ?
C38 C37 C36 118.0(2) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.2(4) . . ?
C37 C38 H38 118.7(4) . . ?
C38 C39 C40 118.4(3) . . ?
C38 C39 Dh40 145.0(3) . . ?
C40 C39 Dh40 26.7(2) . . ?
C38 C39 H39 119.3(4) . . ?
C40 C39 H39 122.0(4) . . ?
Dh40 C39 H39 95.6(4) . . ?
Dh40 C40 C41 121.6(5) . . ?
Dh40 C40 C39 117.7(5) . . ?
C41 C40 C39 119.9(2) . . ?
C40 Dh40 C39 35.6(3) . . ?
C40 Dh40 C41 32.8(3) . . ?
C39 Dh40 C41 68.10(19) . . ?
C40 C41 C42 120.6(2) . . ?
C40 C41 Dh40 25.6(2) . . ?
C42 C41 Dh40 145.9(3) . . ?
C40 C41 H41 120.7(4) . . ?
C42 C41 H41 118.1(4) . . ?
Dh40 C41 H41 95.1(4) . . ?
C41 C42 C37 119.8(3) . . ?
C41 C42 C43 117.6(2) . . ?
C37 C42 C43 122.4(2) . . ?
C44 C43 C48 119.4(3) . . ?
C44 C43 C42 118.1(3) . . ?
C48 C43 C42 122.4(3) . . ?
C43 C44 C45 119.3(2) . . ?
C43 C44 Dh45 146.4(3) . . ?
C45 C44 Dh45 27.1(2) . . ?
C43 C44 H44 119.9(4) . . ?
C45 C44 H44 120.4(5) . . ?
Dh45 C44 H44 93.4(5) . . ?
Dh45 C45 C46 123.1(5) . . ?
Dh45 C45 C44 116.3(5) . . ?
C46 C45 C44 120.6(3) . . ?
C45 Dh45 C46 31.7(3) . . ?
C45 Dh45 C44 36.6(3) . . ?
C46 Dh45 C44 68.3(2) . . ?
C45 C46 C47 119.2(2) . . ?
C45 C46 Dh45 25.2(2) . . ?
C47 C46 Dh45 144.4(3) . . ?
C45 C46 H46 118.8(4) . . ?
C47 C46 H46 121.6(4) . . ?
Dh45 C46 H46 93.7(4) . . ?
C46 C47 C48 121.8(2) . . ?
C46 C47 H47 120.3(4) . . ?
C48 C47 H47 117.8(5) . . ?
C47 C48 C43 119.3(3) . . ?
C47 C48 C25 118.3(3) . . ?
C43 C48 C25 122.2(3) . . ?
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
C1 C6 1.410(4) . ?
C1 C2 1.418(4) . ?
C1 C24 1.506(4) . ?
C2 C3 1.338(4) . ?
C2 H2 1.111(6) . ?
C3 C4 1.404(3) . ?
C3 Dh4 2.193(7) . ?
C3 H3 1.106(6) . ?
C4 Dh4 1.115(6) . ?
C4 C5 1.395(3) . ?
Dh4 C5 2.182(7) . ?
C5 C6 1.408(4) . ?
C5 H5 1.113(6) . ?
C6 C7 1.498(4) . ?
C7 C8 1.390(4) . ?
C7 C12 1.417(4) . ?
C8 C9 1.423(4) . ?
C8 Dh9 2.164(7) . ?
C8 H8 1.095(6) . ?
C9 Dh9 1.116(6) . ?
C9 C10 1.365(3) . ?
Dh9 C10 2.185(7) . ?
C10 C11 1.396(4) . ?
C10 H10 1.101(6) . ?
C11 C12 1.411(4) . ?
C11 H11 1.122(6) . ?
C12 C13 1.496(4) . ?
C13 C18 1.412(4) . ?
C13 C14 1.432(5) . ?
C14 C15 1.341(4) . ?
C14 H14 1.100(6) . ?
C15 C16 1.416(3) . ?
C15 H15 1.090(7) . ?
C16 Dh16 1.112(6) . ?
C16 C17 1.430(4) . ?
Dh16 C17 2.189(7) . ?
C17 C18 1.402(4) . ?
C17 H17 1.099(6) . ?
C18 C19 1.496(5) . ?
C19 C20 1.399(4) . ?
C19 C24 1.410(4) . ?
C20 C21 1.379(4) . ?
C20 Dh21 2.190(8) . ?
C20 H20 1.077(6) . ?
C21 Dh21 1.119(6) . ?
C21 C22 1.408(3) . ?
Dh21 C22 2.172(7) . ?
C22 C23 1.414(4) . ?
C22 H22 1.146(7) . ?
C23 C24 1.409(5) . ?
C23 H23 1.104(6) . ?
C25 C30 1.413(4) . ?
C25 C26 1.432(4) . ?
C25 C48 1.508(5) . ?
C26 C27 1.430(4) . ?
C26 H26 1.087(6) . ?
C27 C28 1.391(3) . ?
C27 Dh28 2.168(7) . ?
C27 H27 1.112(6) . ?
C28 Dh28 1.116(6) . ?
C28 C29 1.390(4) . ?
Dh28 C29 2.189(7) . ?
C29 C30 1.415(5) . ?
C29 H29 1.094(6) . ?
C30 C31 1.491(4) . ?
C31 C32 1.398(4) . ?
C31 C36 1.420(4) . ?
C32 C33 1.463(3) . ?
C32 H32 1.096(6) . ?
C33 Dh33 1.114(6) . ?
C33 C34 1.401(3) . ?
C34 C35 1.393(3) . ?
C34 H34 1.103(6) . ?
C35 C36 1.416(4) . ?
C35 H35 1.088(6) . ?
C36 C37 1.494(4) . ?
C37 C42 1.407(4) . ?
C37 C38 1.417(4) . ?
C38 C39 1.369(4) . ?
C38 H38 1.094(6) . ?
C39 C40 1.439(3) . ?
C39 Dh40 2.189(7) . ?
C39 H39 1.085(6) . ?
C40 Dh40 1.111(6) . ?
C40 C41 1.394(3) . ?
Dh40 C41 2.191(7) . ?
C41 C42 1.398(4) . ?
C41 H41 1.079(6) . ?
C42 C43 1.487(4) . ?
C43 C44 1.389(5) . ?
C43 C48 1.421(4) . ?
C44 C45 1.458(4) . ?
C44 Dh45 2.191(7) . ?
C44 H44 1.094(6) . ?
C45 Dh45 1.113(6) . ?
C45 C46 1.376(3) . ?
Dh45 C46 2.192(7) . ?
C46 C47 1.381(4) . ?
C46 H46 1.086(7) . ?
C47 C48 1.411(4) . ?
C47 H47 1.100(6) . ?
