#------------------------------------------------------------------------------
#$Date: 2015-09-04 14:56:58 +0300 (Fri, 04 Sep 2015) $
#$Revision: 153942 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/77/7117762.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_7117762
loop_
_publ_author_name
'Melanie Kitchin'
'Kristina Konstas'
'Christopher J. Sumby'
'Milena L. Czyz'
'Peter Valente'
'Matthew R. Hill'
'Anastasios Polyzos'
'Christian J. Doonan'
_publ_section_title
;
 Continuous flow synthesis of a carbon-based molecular cage macrocycle via
 a three-fold homocoupling reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              14231
_journal_paper_doi               10.1039/C5cc05181A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C110 H56 Br2'
_chemical_formula_sum            'C110 H56 Br2'
_chemical_formula_weight         1537.36
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-24 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.709(6)
_cell_length_b                   39.709(6)
_cell_length_c                   39.724(8)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.659
_cell_measurement_theta_min      1.026
_cell_volume                     62637(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.388
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1152
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_laue_measured_fraction_full 0.388
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            170819
_diffrn_reflns_point_group_measured_fraction_full 0.388
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         18.659
_diffrn_reflns_theta_min         1.026
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.652
_exptl_crystal_description       needle
_exptl_crystal_F_000             12576
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.275
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.1092
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2968
_refine_ls_wR_factor_ref         0.3186
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                4972
_reflns_number_total             5979
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc05181a2.cif
_cod_data_source_block           cage_C2
_cod_original_cell_volume        62636(22)
_cod_database_code               7117762
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.948
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.66537(5) 0.26282(6) 0.03321(3) 0.2318(11) Uani 1 1 d . . . . .
C3 C 0.65667(14) 0.21556(19) 0.12472(17) 0.0678(19) Uani 1 1 d . . . . .
H3 H 0.6543 0.1929 0.1321 0.081 Uiso 1 1 calc R U . . .
C4 C 0.65610(14) 0.24129(19) 0.14826(16) 0.0594(17) Uani 1 1 d . . . . .
C7 C 0.64787(15) 0.23237(14) 0.18528(13) 0.0532(16) Uani 1 1 d . . . . .
C8 C 0.65235(17) 0.26254(15) 0.20908(14) 0.0561(17) Uani 1 1 d . . . . .
C13 C 0.6834(2) 0.27871(18) 0.21004(16) 0.0740(19) Uani 1 1 d . . . . .
H13 H 0.6998 0.2730 0.1936 0.089 Uiso 1 1 calc R U . . .
C12 C 0.69152(17) 0.30266(17) 0.23378(18) 0.0722(19) Uani 1 1 d . . . . .
H12 H 0.7128 0.3136 0.2336 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6672(2) 0.31029(15) 0.25825(15) 0.0616(17) Uani 1 1 d . . . . .
C10 C 0.63632(18) 0.29593(18) 0.25757(15) 0.0657(17) Uani 1 1 d . . . . .
H10 H 0.6196 0.3022 0.2735 0.079 Uiso 1 1 calc R U . . .
C9 C 0.62948(16) 0.27201(18) 0.23341(18) 0.0716(19) Uani 1 1 d . . . . .
H9 H 0.6080 0.2615 0.2335 0.086 Uiso 1 1 calc R U . . .
C14 C 0.67663(16) 0.33386(18) 0.28554(19) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.68519(16) 0.35150(19) 0.30915(19) 0.0643(19) Uani 1 1 d . . . . .
C16 C 0.69492(16) 0.37088(16) 0.33690(17) 0.0545(16) Uani 1 1 d . . . . .
C21 C 0.71990(18) 0.39514(18) 0.33386(16) 0.0704(18) Uani 1 1 d . . . . .
H21 H 0.7308 0.3988 0.3129 0.085 Uiso 1 1 calc R U . . .
C17 C 0.67986(15) 0.36518(15) 0.36769(17) 0.0590(17) Uani 1 1 d . . . . .
H17 H 0.6630 0.3483 0.3697 0.071 Uiso 1 1 calc R U . . .
C18 C 0.68900(16) 0.38361(17) 0.39541(17) 0.0588(17) Uani 1 1 d . . . . .
C19 C 0.71331(19) 0.40833(19) 0.39301(17) 0.0742(19) Uani 1 1 d . . . . .
H19 H 0.7195 0.4212 0.4122 0.089 Uiso 1 1 calc R U . . .
C20 C 0.72871(19) 0.41403(19) 0.3620(2) 0.090(2) Uani 1 1 d . . . . .
H20 H 0.7454 0.4310 0.3600 0.108 Uiso 1 1 calc R U . . .
C40 C 0.61122(16) 0.21957(18) 0.18407(13) 0.0561(16) Uani 1 1 d . . . . .
C41 C 0.58578(19) 0.24203(15) 0.17443(14) 0.0627(17) Uani 1 1 d . . . . .
H41 H 0.5916 0.2646 0.1692 0.075 Uiso 1 1 calc R U . . .
C45 C 0.60205(18) 0.18728(19) 0.19032(14) 0.0638(17) Uani 1 1 d . . . . .
H45 H 0.6188 0.1712 0.1960 0.077 Uiso 1 1 calc R U . . .
C44 C 0.5688(2) 0.17736(17) 0.18857(14) 0.0693(18) Uani 1 1 d . . . . .
H44 H 0.5630 0.1547 0.1934 0.083 Uiso 1 1 calc R U . . .
C42 C 0.55314(18) 0.23240(19) 0.17237(14) 0.0669(18) Uani 1 1 d . . . . .
H42 H 0.5366 0.2483 0.1656 0.080 Uiso 1 1 calc R U . . .
C43 C 0.54346(19) 0.20016(18) 0.17977(13) 0.0574(16) Uani 1 1 d . . . . .
C46 C 0.5092(2) 0.18925(18) 0.17861(14) 0.070(2) Uani 1 1 d . . . . .
C47 C 0.4798(2) 0.18015(17) 0.17849(14) 0.068(2) Uani 1 1 d . . . . .
C48 C 0.44631(18) 0.16723(16) 0.17979(18) 0.0626(18) Uani 1 1 d . . . . .
C53 C 0.43624(17) 0.15225(16) 0.20939(17) 0.0606(17) Uani 1 1 d . . . . .
H53 H 0.4511 0.1517 0.2281 0.073 Uiso 1 1 calc R U . . .
C52 C 0.40512(19) 0.13834(16) 0.21173(16) 0.0619(18) Uani 1 1 d . . . . .
C51 C 0.38306(17) 0.13948(17) 0.18341(18) 0.0701(18) Uani 1 1 d . . . . .
H51 H 0.3611 0.1301 0.1846 0.084 Uiso 1 1 calc R U . . .
C50 C 0.39434(19) 0.15444(17) 0.15443(16) 0.0661(18) Uani 1 1 d . . . . .
H50 H 0.3800 0.1552 0.1353 0.079 Uiso 1 1 calc R U . . .
C49 C 0.42512(19) 0.16800(16) 0.15262(15) 0.0601(17) Uani 1 1 d . . . . .
H49 H 0.4324 0.1783 0.1323 0.072 Uiso 1 1 calc R U . . .
C24 C 0.67238(17) 0.20582(15) 0.19947(14) 0.0570(17) Uani 1 1 d . . . . .
C29 C 0.66619(16) 0.19290(18) 0.23157(16) 0.0700(19) Uani 1 1 d . . . . .
H29 H 0.6469 0.2003 0.2436 0.084 Uiso 1 1 calc R U . . .
C25 C 0.70236(17) 0.19634(16) 0.18503(15) 0.0613(17) Uani 1 1 d . . . . .
H25 H 0.7083 0.2058 0.1639 0.074 Uiso 1 1 calc R U . . .
C26 C 0.72417(17) 0.17383(17) 0.19961(17) 0.0658(17) Uani 1 1 d . . . . .
H26 H 0.7446 0.1679 0.1887 0.079 Uiso 1 1 calc R U . . .
C27 C 0.71580(18) 0.15974(16) 0.23088(17) 0.0600(17) Uani 1 1 d . . . . .
C28 C 0.68729(18) 0.16978(17) 0.24618(15) 0.0688(18) Uani 1 1 d . . . . .
H28 H 0.6817 0.1607 0.2676 0.083 Uiso 1 1 calc R U . . .
C30 C 0.73789(19) 0.1356(2) 0.24572(16) 0.069(2) Uani 1 1 d . . . . .
C31 C 0.75559(19) 0.1150(2) 0.25741(17) 0.075(2) Uani 1 1 d . . . . .
C32 C 0.7761(2) 0.0889(2) 0.2722(2) 0.097(3) Uani 1 1 d . . . . .
C33 C 0.8078(3) 0.0827(3) 0.2596(3) 0.185(6) Uani 1 1 d . . . . .
H33 H 0.8161 0.0959 0.2414 0.222 Uiso 1 1 calc R U . . .
C37 C 0.76346(18) 0.0689(2) 0.2980(2) 0.097(3) Uani 1 1 d . . . . .
H37 H 0.7412 0.0726 0.3061 0.116 Uiso 1 1 calc R U . . .
C35 C 0.8154(3) 0.0384(4) 0.3003(4) 0.242(9) Uani 1 1 d . . . . .
H35 H 0.8291 0.0218 0.3107 0.290 Uiso 1 1 calc R U . . .
C22 C 0.67278(17) 0.37755(15) 0.42726(19) 0.0613(19) Uani 1 1 d . . . . .
C23 C 0.65896(19) 0.37084(17) 0.4520(2) 0.070(2) Uani 1 1 d . . . . .
C2 C 0.66063(16) 0.2221(3) 0.09075(18) 0.081(2) Uani 1 1 d . . . . .
H2 H 0.6621 0.2037 0.0755 0.098 Uiso 1 1 calc R U . . .
C54 C 0.39442(17) 0.12185(18) 0.2414(2) 0.071(2) Uani 1 1 d . . . . .
C55 C 0.38774(16) 0.1079(2) 0.2671(2) 0.075(2) Uani 1 1 d . . . . .
C5 C 0.65840(18) 0.2728(2) 0.13692(18) 0.086(2) Uani 1 1 d . . . . .
H5 H 0.6580 0.2911 0.1524 0.103 Uiso 1 1 calc R U . . .
C6 C 0.6615(2) 0.2795(3) 0.1014(2) 0.112(3) Uani 1 1 d . . . . .
H6 H 0.6628 0.3021 0.0938 0.134 Uiso 1 1 calc R U . . .
C34 C 0.8279(3) 0.0571(4) 0.2733(4) 0.264(10) Uani 1 1 d . . . . .
H34 H 0.8496 0.0526 0.2644 0.317 Uiso 1 1 calc R U . . .
C1 C 0.6626(2) 0.2542(3) 0.0787(2) 0.101(3) Uani 1 1 d . . . . .
C39 C 0.7557(2) 0.0099(2) 0.3609(3) 0.119(3) Uani 1 1 d . . . . .
C38 C 0.7688(2) 0.0239(3) 0.3386(3) 0.124(4) Uani 1 1 d . . . . .
C36 C 0.7828(2) 0.0441(3) 0.3118(2) 0.138(4) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
C2 C3 C4 121.5(7) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 117.6(6) . .
C5 C4 C7 123.4(6) . .
C3 C4 C7 118.4(6) . .
C8 C7 C24 103.6(4) . .
C8 C7 C40 112.7(5) . .
C24 C7 C40 112.4(5) . .
C8 C7 C4 112.5(5) . .
C24 C7 C4 111.8(5) . .
C40 C7 C4 104.2(4) . .
C9 C8 C13 116.0(6) . .
C9 C8 C7 124.6(6) . .
C13 C8 C7 118.6(6) . .
C12 C13 C8 123.0(6) . .
C12 C13 H13 118.5 . .
C8 C13 H13 118.5 . .
C13 C12 C11 117.5(6) . .
C13 C12 H12 121.2 . .
C11 C12 H12 121.2 . .
C10 C11 C12 121.3(6) . .
C10 C11 C14 120.7(6) . .
C12 C11 C14 118.0(7) . .
C11 C10 C9 118.9(6) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C9 C8 123.1(6) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C15 C14 C11 175.8(6) . .
C14 C15 C16 178.2(7) . .
C17 C16 C21 120.0(6) . .
C17 C16 C15 119.2(6) . .
C21 C16 C15 120.7(6) . .
C16 C21 C20 119.0(6) . .
C16 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C18 C17 C16 120.6(6) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 120.6(6) . .
C17 C18 C22 119.9(6) . .
C19 C18 C22 119.5(6) . .
C18 C19 C20 118.9(6) . .
C18 C19 H19 120.6 . .
C20 C19 H19 120.6 . .
C21 C20 C19 120.8(7) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C45 C40 C41 117.3(6) . .
C45 C40 C7 124.0(6) . .
C41 C40 C7 118.6(6) . .
C42 C41 C40 121.8(6) . .
C42 C41 H41 119.1 . .
C40 C41 H41 119.1 . .
C40 C45 C44 121.2(6) . .
C40 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C44 C43 121.1(6) . .
C45 C44 H44 119.5 . .
C43 C44 H44 119.5 . .
C41 C42 C43 121.3(6) . .
C41 C42 H42 119.3 . .
C43 C42 H42 119.3 . .
C42 C43 C44 117.3(6) . .
C42 C43 C46 123.0(7) . .
C44 C43 C46 119.8(7) . .
C47 C46 C43 178.3(7) . .
C46 C47 C48 175.5(7) . .
C49 C48 C53 120.3(6) . .
C49 C48 C47 122.4(6) . .
C53 C48 C47 117.2(6) . .
C52 C53 C48 119.9(6) . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
C53 C52 C54 121.3(7) . .
C53 C52 C51 119.5(6) . .
C54 C52 C51 119.2(7) . .
C50 C51 C52 118.4(6) . .
C50 C51 H51 120.8 . .
C52 C51 H51 120.8 . .
C49 C50 C51 121.2(6) . .
C49 C50 H50 119.4 . .
C51 C50 H50 119.4 . .
C50 C49 C48 120.7(6) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C25 C24 C29 115.7(6) . .
C25 C24 C7 125.6(5) . .
C29 C24 C7 118.3(6) . .
C28 C29 C24 121.6(6) . .
C28 C29 H29 119.2 . .
C24 C29 H29 119.2 . .
C26 C25 C24 123.3(6) . .
C26 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
C25 C26 C27 119.0(6) . .
C25 C26 H26 120.5 . .
C27 C26 H26 120.5 . .
C28 C27 C26 118.8(6) . .
C28 C27 C30 122.0(6) . .
C26 C27 C30 119.2(6) . .
C27 C28 C29 121.4(6) . .
C27 C28 H28 119.3 . .
C29 C28 H28 119.3 . .
C31 C30 C27 178.1(8) . .
C30 C31 C32 177.6(7) . .
C33 C32 C37 119.7(7) . .
C33 C32 C31 119.7(6) . .
C37 C32 C31 120.5(7) . .
C32 C33 C34 120.5(8) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C36 C37 C32 120.3(7) . .
C36 C37 H37 119.8 . .
C32 C37 H37 119.8 . .
C36 C35 C34 119.7(8) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C23 C22 C18 175.8(7) . .
C22 C23 C55 179.4(8) . 16
C1 C2 C3 121.6(7) . .
C1 C2 H2 119.2 . .
C3 C2 H2 119.2 . .
C55 C54 C52 175.4(7) . .
C54 C55 C23 179.2(7) . 16
C4 C5 C6 120.6(8) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C1 C6 C5 121.5(8) . .
C1 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C35 C34 C33 118.9(9) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C6 C1 C2 117.1(8) . .
C6 C1 Br1 121.4(8) . .
C2 C1 Br1 121.5(8) . .
C38 C39 C39 177.0(15) . 16
C39 C38 C36 174.3(9) . .
C37 C36 C35 120.6(7) . .
C37 C36 C38 118.6(7) . .
C35 C36 C38 120.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.841(9) .
C3 C2 1.383(9) .
C3 C4 1.386(9) .
C3 H3 0.9500 .
C4 C5 1.334(9) .
C4 C7 1.547(8) .
C7 C8 1.537(8) .
C7 C24 1.542(8) .
C7 C40 1.542(8) .
C8 C9 1.378(8) .
C8 C13 1.391(9) .
C13 C12 1.378(9) .
C13 H13 0.9500 .
C12 C11 1.404(8) .
C12 H12 0.9500 .
C11 C10 1.352(8) .
C11 C14 1.480(11) .
C10 C9 1.377(9) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C14 C15 1.219(11) .
C15 C16 1.399(10) .
C16 C17 1.380(8) .
C16 C21 1.388(8) .
C21 C20 1.390(9) .
C21 H21 0.9500 .
C17 C18 1.371(8) .
C17 H17 0.9500 .
C18 C19 1.380(9) .
C18 C22 1.440(10) .
C19 C20 1.395(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C40 C45 1.356(8) .
C40 C41 1.401(8) .
C41 C42 1.354(8) .
C41 H41 0.9500 .
C45 C44 1.381(9) .
C45 H45 0.9500 .
C44 C43 1.397(9) .
C44 H44 0.9500 .
C42 C43 1.369(8) .
C42 H42 0.9500 .
C43 C46 1.429(11) .
C46 C47 1.222(12) .
C47 C48 1.425(11) .
C48 C49 1.369(8) .
C48 C53 1.377(8) .
C53 C52 1.357(8) .
C53 H53 0.9500 .
C52 C54 1.414(11) .
C52 C51 1.427(9) .
C51 C50 1.371(8) .
C51 H51 0.9500 .
C50 C49 1.338(8) .
C50 H50 0.9500 .
C49 H49 0.9500 .
C24 C25 1.374(8) .
C24 C29 1.396(8) .
C29 C28 1.372(8) .
C29 H29 0.9500 .
C25 C26 1.373(8) .
C25 H25 0.9500 .
C26 C27 1.402(8) .
C26 H26 0.9500 .
C27 C28 1.345(8) .
C27 C30 1.427(11) .
C28 H28 0.9500 .
C30 C31 1.174(11) .
C31 C32 1.442(11) .
C32 C33 1.377(11) .
C32 C37 1.391(9) .
C33 C34 1.402(13) .
C33 H33 0.9500 .
C37 C36 1.366(10) .
C37 H37 0.9500 .
C35 C36 1.389(12) .
C35 C34 1.397(13) .
C35 H35 0.9500 .
C22 C23 1.158(11) .
C23 C55 1.439(14) 16
C2 C1 1.366(11) .
C2 H2 0.9500 .
C54 C55 1.190(11) .
C55 C23 1.439(14) 16
C5 C6 1.439(10) .
C5 H5 0.9500 .
C6 C1 1.351(12) .
C6 H6 0.9500 .
C34 H34 0.9500 .
C39 C38 1.169(9) .
C39 C39 1.43(2) 16
C38 C36 1.441(13) .
