#------------------------------------------------------------------------------
#$Date: 2017-03-04 10:07:37 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/22/4032293.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_4032293
loop_
_publ_author_name
'Huang, Changfeng'
'Li, Shuangjiang'
'Thakellapalli, Haresh'
'Farajidizaji, Behzad'
'Huang, Yiwei'
'Akhmedov, Novruz G.'
'Popp, Brian V.'
'Petersen, Jeffrey L.'
'Wang, Kung K.'
_publ_section_title
;
 Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and
 Fused Structures Bearing Armchair Carbon Nanotube-like Connections.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1166
_journal_page_last               1174
_journal_paper_doi               10.1021/acs.joc.6b02789
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C82 H64 Cl4 O4'
_chemical_formula_weight         1255.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                84.5629(19)
_cell_angle_beta                 78.6719(19)
_cell_angle_gamma                77.9988(18)
_cell_formula_units_Z            1
_cell_length_a                   8.4681(6)
_cell_length_b                   13.0884(9)
_cell_length_c                   14.0333(9)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.9858
_cell_measurement_theta_min      3.1305
_cell_volume                     1489.37(18)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29211
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.96
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralellopiped
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.259
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0661P)²+6.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2421
_reflns_number_gt                5020
_reflns_number_total             7506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo6b02789_si_001.cif
_cod_data_source_block           compound_8
_cod_database_code               4032293
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.2452(3) 1.3668(2) 0.25085(19) 0.0267(6) Uani d . . . 1 . .
O O2 -0.2614(3) 1.2307(2) 0.13887(18) 0.0269(6) Uani d . . . 1 . .
C C1 0.1177(4) 1.3259(3) 0.2292(2) 0.0215(7) Uani d . . . 1 . .
C C2 0.1547(4) 1.2415(3) 0.1690(2) 0.0215(7) Uani d . . . 1 . .
C C3 0.3304(4) 1.1816(3) 0.1411(3) 0.0236(7) Uani d . . . 1 . .
H H3 0.4072 1.2315 0.1347 0.028 Uiso calc U . R 1 . .
C C4 0.3496(5) 1.1347(3) 0.0438(3) 0.0309(9) Uani d . . . 1 . .
H H4A 0.452 1.129 0.0004 0.037 Uiso calc U . R 1 . .
C C5 0.2286(5) 1.1017(3) 0.0174(3) 0.0296(8) Uani d . . . 1 . .
H H5A 0.2465 1.072 -0.0439 0.035 Uiso calc U . R 1 . .
C C6 0.0619(4) 1.1099(3) 0.0825(3) 0.0239(7) Uani d . . . 1 . .
H H6 -0.0234 1.1166 0.0409 0.029 Uiso calc U . R 1 . .
C C7 0.0260(4) 1.2065(3) 0.1412(2) 0.0210(7) Uani d . . . 1 . .
C C8 -0.1346(4) 1.2578(3) 0.1742(2) 0.0227(7) Uani d . . . 1 . .
C C9 -0.1713(4) 1.3304(3) 0.2465(3) 0.0229(7) Uani d . . . 1 . .
C C10 -0.3472(4) 1.3652(3) 0.3008(3) 0.0283(8) Uani d . . . 1 . .
H H10 -0.4251 1.3662 0.2555 0.034 Uiso calc U . R 1 . .
C C11 -0.3677(6) 1.4731(3) 0.3347(3) 0.0370(10) Uani d . . . 1 . .
H H11A -0.4709 1.5192 0.3371 0.044 Uiso calc U . R 1 . .
C C12 -0.2458(6) 1.5059(3) 0.3615(3) 0.0364(10) Uani d . . . 1 . .
H H12A -0.2643 1.5747 0.3833 0.044 Uiso calc U . R 1 . .
C C13 -0.0788(5) 1.4371(3) 0.3583(3) 0.0269(8) Uani d . . . 1 . .
H H13 0.0054 1.4826 0.3468 0.032 Uiso calc U . R 1 . .
C C14 -0.0430(4) 1.3648(3) 0.2743(2) 0.0228(7) Uani d . . . 1 . .
C C39 0.2761(5) 1.4549(3) 0.1859(3) 0.0333(9) Uani d . . . 1 . .
H H39A 0.3122 1.4323 0.1192 0.05 Uiso calc U . R 1 . .
H H39B 0.3619 1.4845 0.2048 0.05 Uiso calc U . R 1 . .
H H39C 0.1752 1.5082 0.1894 0.05 Uiso calc U . R 1 . .
C C40 -0.2879(5) 1.2913(4) 0.0506(3) 0.0352(10) Uani d . . . 1 . .
H H40A -0.3253 1.3653 0.0645 0.053 Uiso calc U . R 1 . .
H H40B -0.3715 1.2672 0.0238 0.053 Uiso calc U . R 1 . .
H H40C -0.1851 1.2827 0.0031 0.053 Uiso calc U . R 1 . .
C C15 0.3697(5) 1.0969(3) 0.2214(3) 0.0288(8) Uani d . . D 1 . .
C C18 0.4188(4) 0.9394(3) 0.3705(3) 0.0228(7) Uani d . . D 1 . .
C C21 0.0535(4) 1.0119(3) 0.1528(3) 0.0259(8) Uani d . . D 1 . .
C C24 0.0442(4) 0.8410(3) 0.2922(3) 0.0212(7) Uani d . . . 1 . .
C C27 0.3832(5) 0.7135(3) 0.6125(3) 0.0296(8) Uani d . . D 1 . .
C C30 0.4225(4) 0.8593(3) 0.4514(3) 0.0222(7) Uani d . . D 1 . .
C C33 0.0656(4) 0.6291(3) 0.5457(3) 0.0251(8) Uani d . . D 1 . .
C C36 0.0468(4) 0.7614(3) 0.3739(3) 0.0231(7) Uani d . . D 1 . .
C C16 0.5001(10) 1.0187(6) 0.2178(5) 0.0229(15) Uani d . P . 0.5 A 1
H H16 0.5815 1.0169 0.1605 0.027 Uiso calc U P R 0.5 A 1
C C17 0.5282(10) 0.9408(6) 0.2885(5) 0.0245(16) Uani d . P D 0.5 A 1
H H17 0.6251 0.8883 0.279 0.029 Uiso calc U P R 0.5 A 1
C C19 0.2702(8) 1.0146(6) 0.3858(5) 0.0218(14) Uani d . P . 0.5 A 1
H H19 0.1895 1.0115 0.443 0.026 Uiso calc U P R 0.5 A 1
C C20 0.2493(8) 1.0923(6) 0.3131(4) 0.0213(14) Uani d . P D 0.5 A 1
H H20 0.1531 1.1453 0.3223 0.026 Uiso calc U P R 0.5 A 1
C C16' 0.4343(9) 0.9929(6) 0.1933(6) 0.0209(14) Uani d . P . 0.5 A 2
H H16' 0.4587 0.9761 0.127 0.025 Uiso calc U P R 0.5 A 2
C C17' 0.4605(10) 0.9161(6) 0.2688(6) 0.0220(15) Uani d . P . 0.5 A 2
H H17' 0.5074 0.8462 0.2523 0.026 Uiso calc U P R 0.5 A 2
C C19' 0.3914(9) 1.0490(5) 0.3817(5) 0.0218(14) Uani d . P . 0.5 A 2
H H19' 0.387 1.0706 0.4451 0.026 Uiso calc U P R 0.5 A 2
C C20' 0.3708(9) 1.1262(5) 0.3096(5) 0.0236(15) Uani d . P D 0.5 A 2
H H20' 0.3577 1.1979 0.322 0.028 Uiso calc U P R 0.5 A 2
C C22 0.1878(13) 0.9275(8) 0.1473(7) 0.027(2) Uani d . P . 0.5 B 1
H H22 0.281 0.9265 0.0969 0.032 Uiso calc U P R 0.5 B 1
C C23 0.1803(12) 0.8458(7) 0.2178(6) 0.0227(18) Uani d . P . 0.5 B 1
H H23 0.2726 0.79 0.2155 0.027 Uiso calc U P R 0.5 B 1
C C25 -0.0967(9) 0.9222(6) 0.2811(5) 0.0212(14) Uani d . P . 0.5 B 1
H H25 -0.1972 0.9197 0.3246 0.025 Uiso calc U P R 0.5 B 1
C C26 -0.0930(8) 1.0037(6) 0.2102(5) 0.0250(15) Uani d . P D 0.5 B 1
H H26 -0.1902 1.0525 0.2021 0.03 Uiso calc U P R 0.5 B 1
C C22' 0.1278(12) 0.9129(8) 0.1331(7) 0.0227(19) Uani d . P . 0.5 B 2
H H22' 0.1851 0.9007 0.0686 0.027 Uiso calc U P R 0.5 B 2
C C23' 0.1275(11) 0.8272(7) 0.1998(6) 0.0219(17) Uani d . P . 0.5 B 2
H H23' 0.1849 0.7597 0.1808 0.026 Uiso calc U P R 0.5 B 2
C C25' -0.0277(11) 0.9394(6) 0.3224(6) 0.0286(17) Uani d . P . 0.5 B 2
H H25' -0.077 0.9501 0.3886 0.034 Uiso calc U P R 0.5 B 2
C C26' -0.0263(11) 1.0235(6) 0.2531(5) 0.0313(18) Uani d . P D 0.5 B 2
H H26' -0.0803 1.0914 0.2729 0.038 Uiso calc U P R 0.5 B 2
C C28 0.2640(8) 0.8104(5) 0.6014(5) 0.0244(15) Uani d . P D 0.5 C 1
H H28 0.1711 0.8259 0.6518 0.029 Uiso calc U P R 0.5 C 1
C C29 0.2794(9) 0.8815(6) 0.5207(5) 0.0231(15) Uani d . P . 0.5 C 1
H H29 0.1967 0.9416 0.5135 0.028 Uiso calc U P R 0.5 C 1
C C31 0.5385(8) 0.7734(5) 0.4599(5) 0.0229(15) Uani d . P D 0.5 C 1
H H31 0.6336 0.7592 0.4108 0.027 Uiso calc U P R 0.5 C 1
C C32 0.5175(9) 0.7063(6) 0.5408(5) 0.0236(15) Uani d . P . 0.5 C 1
H H32 0.6056 0.6494 0.5471 0.028 Uiso calc U P R 0.5 C 1
C C28' 0.3808(9) 0.8110(5) 0.6295(5) 0.0230(15) Uani d . P D 0.5 C 2
H H28' 0.3676 0.8319 0.6941 0.028 Uiso calc U P R 0.5 C 2
C C29' 0.3978(9) 0.8813(6) 0.5519(5) 0.0233(15) Uani d . P . 0.5 C 2
H H29' 0.3928 0.9517 0.5658 0.028 Uiso calc U P R 0.5 C 2
C C31' 0.4527(9) 0.7473(6) 0.4390(5) 0.0212(14) Uani d . P . 0.5 C 2
H H31' 0.486 0.7233 0.375 0.025 Uiso calc U P R 0.5 C 2
C C32' 0.4349(9) 0.6731(6) 0.5176(5) 0.0224(14) Uani d . P . 0.5 C 2
H H32' 0.456 0.6002 0.5084 0.027 Uiso calc U P R 0.5 C 2
C C34 0.2057(11) 0.6175(6) 0.4675(5) 0.0247(15) Uani d . P . 0.5 D 1
H H34 0.3028 0.5675 0.4732 0.03 Uiso calc U P R 0.5 D 1
C C35 0.1939(10) 0.6822(5) 0.3834(5) 0.0204(14) Uani d . P . 0.5 D 1
H H35 0.2841 0.6747 0.3305 0.024 Uiso calc U P R 0.5 D 1
C C37 -0.0851(9) 0.7508(6) 0.4481(5) 0.0210(14) Uani d . P . 0.5 D 1
H H37 -0.1892 0.7918 0.4411 0.025 Uiso calc U P R 0.5 D 1
C C38 -0.0778(8) 0.6862(6) 0.5309(5) 0.0249(15) Uani d . P D 0.5 D 1
H H38 -0.1747 0.6823 0.5774 0.03 Uiso calc U P R 0.5 D 1
C C34' 0.1191(10) 0.5969(6) 0.4544(5) 0.0223(15) Uani d . P . 0.5 D 2
H H34' 0.1651 0.5247 0.4477 0.027 Uiso calc U P R 0.5 D 2
C C35' 0.1130(10) 0.6599(5) 0.3699(6) 0.0245(15) Uani d . P D 0.5 D 2
H H35' 0.1563 0.6306 0.3086 0.029 Uiso calc U P R 0.5 D 2
C C37' -0.0191(9) 0.8062(6) 0.4654(5) 0.0250(15) Uani d . P . 0.5 D 2
H H37' -0.0669 0.8785 0.4696 0.03 Uiso calc U P R 0.5 D 2
C C38' -0.0104(10) 0.7393(5) 0.5488(5) 0.0286(17) Uani d . P D 0.5 D 2
H H38' -0.0564 0.7672 0.6105 0.034 Uiso calc U P R 0.5 D 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_3
_geom_angle
C1 O1 C39 . 111.1(3)
C8 O2 C40 . 110.6(3)
O1 C1 C14 . 119.0(3)
O1 C1 C2 . 119.3(3)
C14 C1 C2 . 121.5(3)
C7 C2 C1 . 119.0(3)
C7 C2 C3 . 119.7(3)
C1 C2 C3 . 121.1(3)
C4 C3 C2 . 109.1(3)
C4 C3 C15 . 111.6(3)
C2 C3 C15 . 109.6(3)
C5 C4 C3 . 122.1(3)
C4 C5 C6 . 121.6(3)
C5 C6 C7 . 109.7(3)
C5 C6 C21 . 111.3(3)
C7 C6 C21 . 109.3(3)
C8 C7 C2 . 118.5(3)
C8 C7 C6 . 121.4(3)
C2 C7 C6 . 120.0(3)
O2 C8 C7 . 118.7(3)
O2 C8 C9 . 119.5(3)
C7 C8 C9 . 121.7(3)
C14 C9 C8 . 118.9(3)
C14 C9 C10 . 119.6(3)
C8 C9 C10 . 121.3(3)
C11 C10 C9 . 109.6(3)
C11 C10 C27 2_576 111.0(3)
C9 C10 C27 2_576 109.3(3)
C12 C11 C10 . 121.8(4)
C11 C12 C13 . 121.7(4)
C12 C13 C14 . 109.7(3)
C12 C13 C33 2_576 111.8(3)
C14 C13 C33 2_576 109.4(3)
C9 C14 C1 . 118.9(3)
C9 C14 C13 . 119.8(3)
C1 C14 C13 . 121.2(3)
C20' C15 C16' . 122.1(5)
C16 C15 C20 . 112.6(5)
C20' C15 C3 . 118.9(4)
C16 C15 C3 . 127.7(4)
C16' C15 C3 . 117.8(4)
C20 C15 C3 . 119.6(4)
C17 C18 C19 . 121.8(5)
C19' C18 C17' . 111.3(5)
C17 C18 C30 . 127.2(5)
C19 C18 C30 . 110.7(4)
C19' C18 C30 . 124.4(4)
C17' C18 C30 . 124.0(4)
C26 C21 C22 . 120.9(6)
C22' C21 C26' . 113.6(6)
C22' C21 C6 . 126.3(5)
C26 C21 C6 . 118.2(4)
C22 C21 C6 . 120.4(5)
C26' C21 C6 . 119.8(4)
C23' C24 C25' . 120.7(6)
C23 C24 C25 . 113.3(5)
C23' C24 C36 . 125.9(5)
C25' C24 C36 . 112.3(4)
C23 C24 C36 . 122.8(5)
C25 C24 C36 . 123.9(4)
C28' C27 C32' . 123.1(5)
C32 C27 C28 . 112.0(5)
C28' C27 C10 2_576 119.2(4)
C32 C27 C10 2_576 128.2(4)
C32' C27 C10 2_576 117.4(4)
C28 C27 C10 2_576 119.8(4)
C31 C30 C29 . 122.3(5)
C29' C30 C31' . 111.5(5)
C31 C30 C18 . 127.7(4)
C29 C30 C18 . 109.9(4)
C29' C30 C18 . 124.5(4)
C31' C30 C18 . 124.0(4)
C38 C33 C34 . 120.2(5)
C34' C33 C38' . 113.3(5)
C38 C33 C13 2_576 120.5(4)
C34' C33 C13 2_576 127.3(4)
C34 C33 C13 2_576 118.8(4)
C38' C33 C13 2_576 119.4(4)
C35' C36 C37' . 120.3(5)
C37 C36 C35 . 112.6(5)
C35' C36 C24 . 127.4(4)
C37 C36 C24 . 125.5(4)
C37' C36 C24 . 112.0(4)
C35 C36 C24 . 121.9(4)
C15 C16 C17 . 126.6(6)
C18 C17 C16 . 119.4(7)
C20 C19 C18 . 116.4(5)
C19 C20 C15 . 123.2(6)
C17' C16' C15 . 116.6(7)
C16' C17' C18 . 122.7(6)
C20' C19' C18 . 126.1(6)
C15 C20' C19' . 117.4(6)
C23 C22 C21 . 118.1(8)
C22 C23 C24 . 123.7(8)
C26 C25 C24 . 123.6(6)
C21 C26 C25 . 118.2(6)
C21 C22' C23' . 125.1(8)
C24 C23' C22' . 119.3(8)
C24 C25' C26' . 118.1(6)
C25' C26' C21 . 122.9(6)
C29 C28 C27 . 123.7(6)
C30 C29 C28 . 116.3(6)
C30 C31 C32 . 118.9(6)
C27 C32 C31 . 126.4(6)
C27 C28' C29' . 118.1(6)
C28' C29' C30 . 126.3(6)
C32' C31' C30 . 122.9(6)
C31' C32' C27 . 116.3(6)
C35 C34 C33 . 117.7(6)
C34 C35 C36 . 122.0(6)
C38 C37 C36 . 125.6(6)
C33 C38 C37 . 119.7(6)
C33 C34' C35' . 125.6(6)
C36 C35' C34' . 120.4(6)
C38' C37' C36 . 117.1(6)
C37' C38' C33 . 123.2(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O1 C1 . 1.394(4)
O1 C39 . 1.436(4)
O2 C8 . 1.388(4)
O2 C40 . 1.437(4)
C1 C14 . 1.394(5)
C1 C2 . 1.400(5)
C2 C7 . 1.400(5)
C2 C3 . 1.525(5)
C3 C4 . 1.516(5)
C3 C15 . 1.538(5)
C4 C5 . 1.319(6)
C5 C6 . 1.512(5)
C6 C7 . 1.520(5)
C6 C21 . 1.547(5)
C7 C8 . 1.395(5)
C8 C9 . 1.401(5)
C9 C14 . 1.393(5)
C9 C10 . 1.531(5)
C10 C11 . 1.498(6)
C10 C27 2_576 1.543(5)
C11 C12 . 1.327(7)
C12 C13 . 1.505(6)
C13 C14 . 1.525(5)
C13 C33 2_576 1.542(5)
C15 C20' . 1.333(6)
C15 C16 . 1.337(8)
C15 C16' . 1.419(8)
C15 C20 . 1.482(6)
C18 C17 . 1.328(7)
C18 C19 . 1.420(8)
C18 C19' . 1.423(8)
C18 C17' . 1.447(9)
C18 C30 . 1.473(5)
C21 C22' . 1.345(11)
C21 C26 . 1.358(6)
C21 C22 . 1.406(11)
C21 C26' . 1.445(7)
C24 C23' . 1.359(9)
C24 C25' . 1.373(8)
C24 C23 . 1.403(10)
C24 C25 . 1.446(8)
C24 C36 . 1.474(5)
C27 C28' . 1.316(7)
C27 C32 . 1.356(8)
C27 C32' . 1.433(8)
C27 C28 . 1.464(6)
C27 C10 2_576 1.543(5)
C30 C31 . 1.343(6)
C30 C29 . 1.393(8)
C30 C29' . 1.432(8)
C30 C31' . 1.456(8)
C33 C38 . 1.330(6)
C33 C34' . 1.348(8)
C33 C34 . 1.442(8)
C33 C38' . 1.453(7)
C33 C13 2_576 1.542(5)
C36 C35' . 1.332(7)
C36 C37 . 1.390(8)
C36 C37' . 1.426(8)
C36 C35 . 1.464(8)
C16 C17 . 1.372(11)
C19 C20 . 1.381(10)
C16' C17' . 1.407(10)
C19' C20' . 1.371(10)
C22 C23 . 1.389(14)
C25 C26 . 1.389(10)
C22' C23' . 1.391(13)
C25' C26' . 1.399(10)
C28 C29 . 1.400(9)
C31 C32 . 1.374(10)
C28' C29' . 1.362(10)
C31' C32' . 1.405(10)
C34 C35 . 1.395(10)
C37 C38 . 1.375(10)
C34' C35' . 1.382(10)
C37' C38' . 1.398(10)
