#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/85/1508571.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_1508571
loop_
_publ_author_name
'Kayahara, Eiichi'
'Sakamoto, Yoichi'
'Suzuki, Toshiyasu'
'Yamago, Shigeru'
_publ_section_title
;
 Selective synthesis and crystal structure of [10]cycloparaphenylene.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              3284
_journal_page_last               3287
_journal_paper_doi               10.1021/ol301242t
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C60 H40, C6 H14'
_chemical_formula_sum            'C66 H54'
_chemical_formula_weight         847.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.8912(16)
_cell_length_b                   8.1477(6)
_cell_length_c                   21.033(2)
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      3.17
_cell_volume                     2577.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material
'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22194
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998) Private communication
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                3680
_reflns_number_total             4774
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1507834
_cod_data_source_file            ol301242t_si_002.cif
_cod_data_source_block           cpp
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1508571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.18895(17) 1.1050(3) 0.23723(14) 0.0435(6) Uani 1 1 d . . .
C2 C 0.23991(18) 1.1568(3) 0.19796(15) 0.0474(7) Uani 1 1 d . . .
H1 H 0.221(2) 1.253(4) 0.1706(15) 0.058(8) Uiso 1 1 d . . .
C3 C 0.31300(18) 1.0697(3) 0.19538(15) 0.0448(6) Uani 1 1 d . . .
H2 H 0.340(2) 1.099(3) 0.1619(15) 0.052(8) Uiso 1 1 d . . .
C4 C 0.34070(16) 0.9263(3) 0.23326(13) 0.0398(6) Uani 1 1 d . . .
C5 C 0.29908(17) 0.8912(3) 0.28135(13) 0.0426(6) Uani 1 1 d . . .
H3 H 0.3192(18) 0.796(3) 0.3125(14) 0.044(7) Uiso 1 1 d . . .
C6 C 0.22460(18) 0.9777(3) 0.28264(14) 0.0444(6) Uani 1 1 d . . .
H4 H 0.1887(19) 0.943(3) 0.3150(14) 0.051(8) Uiso 1 1 d . . .
C7 C 0.39467(16) 0.8026(3) 0.21211(12) 0.0385(6) Uani 1 1 d . . .
C8 C 0.44416(17) 0.8433(3) 0.17014(13) 0.0403(6) Uani 1 1 d . . .
H5 H 0.4615(18) 0.962(3) 0.1669(13) 0.043(7) Uiso 1 1 d . . .
C9 C 0.46858(17) 0.7253(3) 0.13213(13) 0.0404(6) Uani 1 1 d . . .
H6 H 0.499(2) 0.761(4) 0.0992(15) 0.056(8) Uiso 1 1 d . . .
C10 C 0.44773(16) 0.5605(3) 0.13629(12) 0.0381(6) Uani 1 1 d . . .
C11 C 0.41094(17) 0.5161(3) 0.18587(13) 0.0419(6) Uani 1 1 d . . .
H7 H 0.398(2) 0.402(4) 0.1909(14) 0.055(8) Uiso 1 1 d . . .
C12 C 0.38409(18) 0.6351(3) 0.22254(13) 0.0417(6) Uani 1 1 d . . .
H8 H 0.353(2) 0.602(3) 0.2533(15) 0.052(8) Uiso 1 1 d . . .
C13 C 0.44690(16) 0.4391(3) 0.08343(13) 0.0375(6) Uani 1 1 d . . .
C14 C 0.40455(18) 0.4832(3) 0.01674(13) 0.0428(6) Uani 1 1 d . . .
H9 H 0.3842(19) 0.602(4) 0.0030(14) 0.054(8) Uiso 1 1 d . . .
C15 C 0.37718(18) 0.3644(3) -0.03355(14) 0.0426(6) Uani 1 1 d . . .
H10 H 0.3362(17) 0.402(3) -0.0805(13) 0.038(6) Uiso 1 1 d . . .
C16 C 0.39353(16) 0.1978(3) -0.01847(12) 0.0370(6) Uani 1 1 d . . .
C17 C 0.44677(16) 0.1574(3) 0.04651(13) 0.0385(6) Uani 1 1 d . . .
H11 H 0.4642(15) 0.042(3) 0.0578(11) 0.027(6) Uiso 1 1 d . . .
C18 C 0.47169(17) 0.2753(3) 0.09690(13) 0.0407(6) Uani 1 1 d . . .
H12 H 0.5055(18) 0.238(3) 0.1473(14) 0.042(7) Uiso 1 1 d . . .
C19 C 0.33935(16) 0.0740(3) -0.06601(13) 0.0394(6) Uani 1 1 d . . .
C20 C 0.29882(17) 0.1073(3) -0.13461(13) 0.0420(6) Uani 1 1 d . . .
H13 H 0.319(2) 0.204(4) -0.1573(15) 0.055(8) Uiso 1 1 d . . .
C21 C 0.22457(18) 0.0206(3) -0.17249(14) 0.0430(6) Uani 1 1 d . . .
H14 H 0.189(2) 0.065(3) -0.2223(15) 0.052(7) Uiso 1 1 d . . .
C22 C 0.18840(17) -0.1046(3) -0.14426(13) 0.0432(6) Uani 1 1 d . . .
C23 C 0.23832(18) -0.1565(3) -0.07978(15) 0.0465(7) Uani 1 1 d . . .
H15 H 0.2141(19) -0.242(3) -0.0574(14) 0.048(7) Uiso 1 1 d . . .
C24 C 0.31141(18) -0.0689(3) -0.04123(15) 0.0445(6) Uani 1 1 d . . .
H16 H 0.341(2) -0.099(4) 0.0075(16) 0.054(8) Uiso 1 1 d . . .
C25 C 0.09419(17) -0.1553(3) -0.17606(14) 0.0450(6) Uani 1 1 d . . .
C26 C 0.04604(19) -0.1239(4) -0.24332(16) 0.0503(7) Uani 1 1 d . . .
H17 H 0.076(2) -0.083(4) -0.2743(17) 0.071(10) Uiso 1 1 d . . .
C27 C -0.04600(19) -0.1233(4) -0.26594(16) 0.0514(7) Uani 1 1 d . . .
H18 H -0.078(2) -0.087(4) -0.3123(18) 0.067(9) Uiso 1 1 d . . .
C28 C -0.09500(17) -0.1552(3) -0.22258(14) 0.0456(6) Uani 1 1 d . . .
C29 C -0.0466(2) -0.2109(4) -0.15821(17) 0.0565(8) Uani 1 1 d . . .
H19 H -0.072(2) -0.237(4) -0.1256(18) 0.070(10) Uiso 1 1 d . . .
C30 C 0.0455(2) -0.2104(4) -0.13526(18) 0.0566(8) Uani 1 1 d . . .
H20 H 0.079(2) -0.236(4) -0.0868(19) 0.077(10) Uiso 1 1 d . . .
C31 C 0.1834(9) 0.663(2) 0.0838(10) 0.085(3) Uani 0.25 1 d PDU A 1
H21 H 0.2407 0.7198 0.0977 0.127 Uiso 0.25 1 calc PR A 1
H22 H 0.1698 0.6244 0.0374 0.127 Uiso 0.25 1 calc PR A 1
H23 H 0.1864 0.5683 0.1134 0.127 Uiso 0.25 1 calc PR A 1
C32 C 0.1141(8) 0.7743(18) 0.0881(8) 0.078(2) Uani 0.25 1 d PDU A 1
H24 H 0.1136 0.8722 0.0602 0.093 Uiso 0.25 1 calc PR A 1
H25 H 0.1277 0.8112 0.1352 0.093 Uiso 0.25 1 calc PR A 1
C33 C 0.0218(8) 0.695(2) 0.0647(9) 0.077(2) Uani 0.25 1 d PDU A 1
H26 H 0.0071 0.6664 0.0165 0.093 Uiso 0.25 1 calc PR A 1
H27 H 0.0248 0.5910 0.0897 0.093 Uiso 0.25 1 calc PR A 1
C34 C -0.0490(8) 0.7910(18) 0.0725(7) 0.077(2) Uani 0.25 1 d PDU A 1
H28 H -0.0511 0.8963 0.0485 0.092 Uiso 0.25 1 calc PR A 1
H29 H -0.0353 0.8168 0.1207 0.092 Uiso 0.25 1 calc PR A 1
C35 C -0.1426(8) 0.7112(18) 0.0467(6) 0.067(2) Uani 0.25 1 d PDU A 1
H30 H -0.1371 0.5906 0.0526 0.080 Uiso 0.25 1 calc PR A 1
H31 H -0.1795 0.7524 0.0733 0.080 Uiso 0.25 1 calc PR A 1
C36 C -0.1859(11) 0.751(2) -0.0249(7) 0.075(3) Uani 0.25 1 d PDU A 1
H32 H -0.2449 0.6997 -0.0407 0.112 Uiso 0.25 1 calc PR A 1
H33 H -0.1496 0.7086 -0.0511 0.112 Uiso 0.25 1 calc PR A 1
H34 H -0.1920 0.8700 -0.0305 0.112 Uiso 0.25 1 calc PR A 1
C37 C 0.1886(10) 0.726(2) 0.0684(8) 0.075(3) Uani 0.25 1 d PDU B 2
H35 H 0.2447 0.6645 0.0808 0.113 Uiso 0.25 1 calc PR B 2
H36 H 0.2008 0.8432 0.0659 0.113 Uiso 0.25 1 calc PR B 2
H37 H 0.1497 0.6879 0.0245 0.113 Uiso 0.25 1 calc PR B 2
C38 C 0.1455(8) 0.6992(19) 0.1183(7) 0.072(2) Uani 0.25 1 d PDU B 2
H38 H 0.1843 0.7387 0.1626 0.086 Uiso 0.25 1 calc PR B 2
H39 H 0.1350 0.5804 0.1221 0.086 Uiso 0.25 1 calc PR B 2
C39 C 0.0556(8) 0.7924(18) 0.0981(7) 0.080(2) Uani 0.25 1 d PDU B 2
H40 H 0.0413 0.8189 0.1394 0.096 Uiso 0.25 1 calc PR B 2
H41 H 0.0626 0.8974 0.0767 0.096 Uiso 0.25 1 calc PR B 2
C40 C -0.0182(8) 0.704(2) 0.0528(8) 0.077(2) Uani 0.25 1 d PDU B 2
H42 H -0.0206 0.5948 0.0731 0.093 Uiso 0.25 1 calc PR B 2
H43 H -0.0043 0.6841 0.0109 0.093 Uiso 0.25 1 calc PR B 2
C41 C -0.1092(9) 0.7760(19) 0.0337(8) 0.081(2) Uani 0.25 1 d PDU B 2
H44 H -0.1257 0.7899 0.0750 0.098 Uiso 0.25 1 calc PR B 2
H45 H -0.1075 0.8865 0.0146 0.098 Uiso 0.25 1 calc PR B 2
C42 C -0.1798(10) 0.679(2) -0.0154(9) 0.081(3) Uani 0.25 1 d PDU B 2
H46 H -0.2363 0.7381 -0.0270 0.122 Uiso 0.25 1 calc PR B 2
H47 H -0.1859 0.5722 0.0044 0.122 Uiso 0.25 1 calc PR B 2
H48 H -0.1636 0.6611 -0.0561 0.122 Uiso 0.25 1 calc PR B 2
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'
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_3
C2 C1 C6 116.3(2) .
C2 C1 C28 122.2(2) 3_565
C6 C1 C28 120.3(2) 3_565
C3 C2 C1 121.7(3) .
C3 C2 H1 119.7(19) .
C1 C2 H1 118.5(19) .
C2 C3 C4 121.4(3) .
C2 C3 H2 118.8(17) .
C4 C3 H2 119.2(17) .
C3 C4 C5 116.4(2) .
C3 C4 C7 120.1(2) .
C5 C4 C7 122.0(2) .
C6 C5 C4 120.9(2) .
C6 C5 H3 118.4(15) .
C4 C5 H3 120.4(15) .
C5 C6 C1 121.6(3) .
C5 C6 H4 121.2(15) .
C1 C6 H4 117.0(15) .
C8 C7 C12 116.8(2) .
C8 C7 C4 121.8(2) .
C12 C7 C4 120.3(2) .
C9 C8 C7 121.3(2) .
C9 C8 H5 119.4(14) .
C7 C8 H5 119.2(14) .
C8 C9 C10 121.1(2) .
C8 C9 H6 119.0(16) .
C10 C9 H6 119.8(16) .
C9 C10 C11 117.5(2) .
C9 C10 C13 122.7(2) .
C11 C10 C13 118.8(2) .
C12 C11 C10 120.8(2) .
C12 C11 H7 119.6(17) .
C10 C11 H7 119.2(17) .
C11 C12 C7 121.3(2) .
C11 C12 H8 119.2(17) .
C7 C12 H8 119.3(16) .
C14 C13 C18 117.7(2) .
C14 C13 C10 117.8(2) .
C18 C13 C10 123.5(2) .
C13 C14 C15 121.0(2) .
C13 C14 H9 122.0(16) .
C15 C14 H9 116.4(16) .
C14 C15 C16 120.7(2) .
C14 C15 H10 117.7(14) .
C16 C15 H10 120.9(14) .
C17 C16 C15 117.4(2) .
C17 C16 C19 122.4(2) .
C15 C16 C19 118.8(2) .
C18 C17 C16 121.1(2) .
C18 C17 H11 119.1(13) .
C16 C17 H11 119.6(13) .
C17 C18 C13 121.0(2) .
C17 C18 H12 119.4(14) .
C13 C18 H12 119.4(14) .
C20 C19 C24 116.5(2) .
C20 C19 C16 122.4(2) .
C24 C19 C16 119.8(2) .
C21 C20 C19 121.0(2) .
C21 C20 H13 117.3(17) .
C19 C20 H13 121.3(17) .
C20 C21 C22 121.3(3) .
C20 C21 H14 118.1(15) .
C22 C21 H14 119.9(15) .
C21 C22 C23 116.9(2) .
C21 C22 C25 120.3(2) .
C23 C22 C25 121.7(2) .
C24 C23 C22 121.3(3) .
C24 C23 H15 117.9(16) .
C22 C23 H15 119.4(16) .
C23 C24 C19 121.1(3) .
C23 C24 H16 119.7(17) .
C19 C24 H16 118.7(17) .
C26 C25 C30 116.6(3) .
C26 C25 C22 123.2(3) .
C30 C25 C22 119.2(3) .
C27 C26 C25 121.4(3) .
C27 C26 H17 117(2) .
C25 C26 H17 120(2) .
C26 C27 C28 121.6(3) .
C26 C27 H18 119.5(19) .
C28 C27 H18 118.5(19) .
C29 C28 C27 116.3(3) .
C29 C28 C1 119.5(3) 3_565
C27 C28 C1 123.3(3) 3_565
C30 C29 C28 121.7(3) .
C30 C29 H19 114(2) .
C28 C29 H19 124(2) .
C29 C30 C25 121.2(3) .
C29 C30 H20 120(2) .
C25 C30 H20 118(2) .
C32 C31 H21 109.5 .
C32 C31 H22 109.5 .
H21 C31 H22 109.5 .
C32 C31 H23 109.5 .
H21 C31 H23 109.5 .
H22 C31 H23 109.5 .
C31 C32 C33 112.4(12) .
C31 C32 H24 109.1 .
C33 C32 H24 109.1 .
C31 C32 H25 109.1 .
C33 C32 H25 109.1 .
H24 C32 H25 107.8 .
C34 C33 C32 116.2(13) .
C34 C33 H26 108.2 .
C32 C33 H26 108.2 .
C34 C33 H27 108.2 .
C32 C33 H27 108.2 .
H26 C33 H27 107.4 .
C33 C34 C35 115.7(12) .
C33 C34 H28 108.4 .
C35 C34 H28 108.4 .
C33 C34 H29 108.4 .
C35 C34 H29 108.4 .
H28 C34 H29 107.4 .
C36 C35 C34 110.0(11) .
C36 C35 H30 109.7 .
C34 C35 H30 109.7 .
C36 C35 H31 109.7 .
C34 C35 H31 109.7 .
H30 C35 H31 108.2 .
C35 C36 H32 109.5 .
C35 C36 H33 109.5 .
H32 C36 H33 109.5 .
C35 C36 H34 109.5 .
H32 C36 H34 109.5 .
H33 C36 H34 109.5 .
C38 C37 H35 109.5 .
C38 C37 H36 109.5 .
H35 C37 H36 109.5 .
C38 C37 H37 109.5 .
H35 C37 H37 109.5 .
H36 C37 H37 109.5 .
C37 C38 C39 109.8(11) .
C37 C38 H38 109.7 .
C39 C38 H38 109.7 .
C37 C38 H39 109.7 .
C39 C38 H39 109.7 .
H38 C38 H39 108.2 .
C40 C39 C38 114.6(12) .
C40 C39 H40 108.6 .
C38 C39 H40 108.6 .
C40 C39 H41 108.6 .
C38 C39 H41 108.6 .
H40 C39 H41 107.6 .
C39 C40 C41 119.4(13) .
C39 C40 H42 107.5 .
C41 C40 H42 107.5 .
C39 C40 H43 107.5 .
C41 C40 H43 107.5 .
H42 C40 H43 107.0 .
C42 C41 C40 115.1(12) .
C42 C41 H44 108.5 .
C40 C41 H44 108.5 .
C42 C41 H45 108.5 .
C40 C41 H45 108.5 .
H44 C41 H45 107.5 .
C41 C42 H46 109.5 .
C41 C42 H47 109.5 .
H46 C42 H47 109.5 .
C41 C42 H48 109.5 .
H46 C42 H48 109.5 .
H47 C42 H48 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.396(4) .
C1 C6 1.400(4) .
C1 C28 1.481(4) 3_565
C2 C3 1.377(4) .
C2 H1 0.96(3) .
C3 C4 1.403(4) .
C3 H2 0.97(3) .
C4 C5 1.405(4) .
C4 C7 1.482(3) .
C5 C6 1.385(4) .
C5 H3 1.00(3) .
C6 H4 1.06(3) .
C7 C8 1.399(4) .
C7 C12 1.401(3) .
C8 C9 1.384(4) .
C8 H5 1.02(3) .
C9 C10 1.393(3) .
C9 H6 1.01(3) .
C10 C11 1.398(4) .
C10 C13 1.485(3) .
C11 C12 1.389(4) .
C11 H7 0.97(3) .
C12 H8 0.98(3) .
C13 C14 1.393(4) .
C13 C18 1.394(3) .
C14 C15 1.395(4) .
C14 H9 1.03(3) .
C15 C16 1.399(3) .
C15 H10 1.04(3) .
C16 C17 1.394(3) .
C16 C19 1.484(3) .
C17 C18 1.390(4) .
C17 H11 0.99(2) .
C18 H12 1.06(3) .
C19 C20 1.403(4) .
C19 C24 1.405(4) .
C20 C21 1.385(4) .
C20 H13 1.02(3) .
C21 C22 1.395(4) .
C21 H14 1.08(3) .
C22 C23 1.397(4) .
C22 C25 1.487(4) .
C23 C24 1.381(4) .
C23 H15 0.98(3) .
C24 H16 1.01(3) .
C25 C26 1.397(4) .
C25 C30 1.403(4) .
C26 C27 1.384(4) .
C26 H17 0.99(3) .
C27 C28 1.402(4) .
C27 H18 0.99(3) .
C28 C29 1.399(4) .
C28 C1 1.481(4) 3_565
C29 C30 1.385(4) .
C29 H19 0.92(3) .
C30 H20 1.01(4) .
C31 C32 1.454(15) .
C31 H21 0.9800 .
C31 H22 0.9800 .
C31 H23 0.9800 .
C32 C33 1.531(14) .
C32 H24 0.9900 .
C32 H25 0.9900 .
C33 C34 1.424(14) .
C33 H26 0.9900 .
C33 H27 0.9900 .
C34 C35 1.552(14) .
C34 H28 0.9900 .
C34 H29 0.9900 .
C35 C36 1.476(14) .
C35 H30 0.9900 .
C35 H31 0.9900 .
C36 H32 0.9800 .
C36 H33 0.9800 .
C36 H34 0.9800 .
C37 C38 1.444(14) .
C37 H35 0.9800 .
C37 H36 0.9800 .
C37 H37 0.9800 .
C38 C39 1.550(14) .
C38 H38 0.9900 .
C38 H39 0.9900 .
C39 C40 1.444(15) .
C39 H40 0.9900 .
C39 H41 0.9900 .
C40 C41 1.492(14) .
C40 H42 0.9900 .
C40 H43 0.9900 .
C41 C42 1.485(15) .
C41 H44 0.9900 .
C41 H45 0.9900 .
C42 H46 0.9800 .
C42 H47 0.9800 .
C42 H48 0.9800 .
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_4
C6 C1 C2 C3 10.9(4) . .
C28 C1 C2 C3 -156.5(3) 3_565 .
C1 C2 C3 C4 -1.3(4) . .
C2 C3 C4 C5 -9.7(4) . .
C2 C3 C4 C7 156.7(3) . .
C3 C4 C5 C6 10.9(4) . .
C7 C4 C5 C6 -155.2(2) . .
C4 C5 C6 C1 -1.2(4) . .
C2 C1 C6 C5 -9.7(4) . .
C28 C1 C6 C5 158.0(2) 3_565 .
C3 C4 C7 C8 21.8(4) . .
C5 C4 C7 C8 -172.6(2) . .
C3 C4 C7 C12 -145.5(3) . .
C5 C4 C7 C12 20.1(4) . .
C12 C7 C8 C9 10.5(4) . .
C4 C7 C8 C9 -157.3(2) . .
C7 C8 C9 C10 -2.5(4) . .
C8 C9 C10 C11 -7.5(4) . .
C8 C9 C10 C13 160.7(2) . .
C9 C10 C11 C12 9.4(4) . .
C13 C10 C11 C12 -159.3(2) . .
C10 C11 C12 C7 -1.4(4) . .
C8 C7 C12 C11 -8.5(4) . .
C4 C7 C12 C11 159.4(2) . .
C9 C10 C13 C14 -46.0(3) . .
C11 C10 C13 C14 122.0(3) . .
C9 C10 C13 C18 145.8(3) . .
C11 C10 C13 C18 -46.2(3) . .
C18 C13 C14 C15 8.5(4) . .
C10 C13 C14 C15 -160.4(2) . .
C13 C14 C15 C16 -1.5(4) . .
C14 C15 C16 C17 -7.3(4) . .
C14 C15 C16 C19 159.8(2) . .
C15 C16 C17 C18 9.3(4) . .
C19 C16 C17 C18 -157.3(2) . .
C16 C17 C18 C13 -2.4(4) . .
C14 C13 C18 C17 -6.5(4) . .
C10 C13 C18 C17 161.7(2) . .
C17 C16 C19 C20 -168.1(2) . .
C15 C16 C19 C20 25.5(4) . .
C17 C16 C19 C24 25.4(4) . .
C15 C16 C19 C24 -141.0(2) . .
C24 C19 C20 C21 11.3(4) . .
C16 C19 C20 C21 -155.6(2) . .
C19 C20 C21 C22 -1.2(4) . .
C20 C21 C22 C23 -10.2(4) . .
C20 C21 C22 C25 158.1(2) . .
C21 C22 C23 C24 11.5(4) . .
C25 C22 C23 C24 -156.7(3) . .
C22 C23 C24 C19 -1.3(4) . .
C20 C19 C24 C23 -10.1(4) . .
C16 C19 C24 C23 157.2(2) . .
C21 C22 C25 C26 20.9(4) . .
C23 C22 C25 C26 -171.3(2) . .
C21 C22 C25 C30 -147.2(3) . .
C23 C22 C25 C30 20.6(4) . .
C30 C25 C26 C27 9.4(4) . .
C22 C25 C26 C27 -159.0(3) . .
C25 C26 C27 C28 -0.4(4) . .
C26 C27 C28 C29 -9.1(4) . .
C26 C27 C28 C1 159.6(3) . 3_565
C27 C28 C29 C30 9.6(4) . .
C1 C28 C29 C30 -159.5(3) 3_565 .
C28 C29 C30 C25 -0.6(5) . .
C26 C25 C30 C29 -8.9(4) . .
C22 C25 C30 C29 160.0(3) . .
C31 C32 C33 C34 174.9(16) . .
C32 C33 C34 C35 178.4(13) . .
C33 C34 C35 C36 -88.6(17) . .
C37 C38 C39 C40 85.3(18) . .
C38 C39 C40 C41 175.7(14) . .
C39 C40 C41 C42 177.4(16) . .
