#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:08:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178802 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/56/4105694.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_4105694
loop_
_publ_author_name
'Masakazu Nambo'
'Yasutomo Segawa'
'Kenichiro Itami'
_publ_section_title
;
 Aziridinofullerene: A Versatile Platform for Functionalized Fullerenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2402
_journal_page_last               2405
_journal_paper_doi               10.1021/ja111213k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C145 H24 S6'
_chemical_formula_weight         1958.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 95.426(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.976(3)
_cell_length_b                   37.485(13)
_cell_length_c                   10.185(4)
_cell_measurement_reflns_used    7616
_cell_measurement_temperature    103.1500
_cell_measurement_theta_max      25.3099
_cell_measurement_theta_min      3.0524
_cell_volume                     3792(2)
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Saturn70 CCD (4x4 bin mode) with MicroMax-007
;
_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  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.257
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+4.4868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                4370
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja111213k_si_002_1.cif
_cod_data_source_block           8c
_cod_database_code               4105694
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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 -0.3271(4) 0.39862(13) 0.2948(5) 0.0224(11) Uani 1 1 d . . .
C2 C -0.2933(5) 0.35671(13) 0.3004(5) 0.0233(11) Uani 1 1 d . . .
C3 C -0.1916(5) 0.34421(14) 0.2058(5) 0.0254(11) Uani 1 1 d . . .
C4 C -0.1288(5) 0.36697(13) 0.1265(5) 0.0246(11) Uani 1 1 d . . .
C5 C -0.1573(5) 0.40473(14) 0.1211(5) 0.0275(12) Uani 1 1 d . . .
C6 C -0.2523(5) 0.41983(14) 0.1935(5) 0.0267(12) Uani 1 1 d . . .
S1 S -0.02702(12) 0.34423(4) 0.02733(13) 0.0340(4) Uani 1 1 d . . .
C7 C -0.0688(5) 0.30371(15) 0.0922(5) 0.0338(13) Uani 1 1 d . . .
C8 C -0.1548(5) 0.30770(14) 0.1868(5) 0.0300(12) Uani 1 1 d . . .
H1 H -0.1871 0.2884 0.2352 0.036 Uiso 1 1 calc R . .
S2 S -0.09189(13) 0.43520(4) 0.01942(13) 0.0328(4) Uani 1 1 d . . .
C9 C -0.1959(5) 0.46873(15) 0.0695(5) 0.0351(13) Uani 1 1 d . . .
C10 C -0.2734(5) 0.45681(15) 0.1633(5) 0.0346(13) Uani 1 1 d . . .
H2 H -0.3350 0.4715 0.2043 0.042 Uiso 1 1 calc R . .
C11 C -0.0166(6) 0.26890(18) 0.0413(7) 0.0558(19) Uani 1 1 d . . .
H3 H -0.0552 0.2491 0.0901 0.067 Uiso 1 1 calc R . .
H4 H -0.0516 0.2664 -0.0525 0.067 Uiso 1 1 calc R . .
C12 C 0.1274(6) 0.26429(17) 0.0505(7) 0.0564(19) Uani 1 1 d . . .
H5 H 0.1667 0.2816 -0.0068 0.085 Uiso 1 1 calc R . .
H6 H 0.1487 0.2401 0.0227 0.085 Uiso 1 1 calc R . .
H7 H 0.1649 0.2680 0.1419 0.085 Uiso 1 1 calc R . .
C13 C -0.1891(6) 0.50590(16) 0.0126(6) 0.0453(15) Uani 1 1 d . . .
H8 H -0.1578 0.5226 0.0844 0.054 Uiso 1 1 calc R . .
H9 H -0.1216 0.5061 -0.0526 0.054 Uiso 1 1 calc R . .
C14 C -0.3194(6) 0.51898(15) -0.0522(6) 0.0421(15) Uani 1 1 d . . .
H10 H -0.3487 0.5034 -0.1268 0.063 Uiso 1 1 calc R . .
H11 H -0.3083 0.5434 -0.0840 0.063 Uiso 1 1 calc R . .
H12 H -0.3872 0.5188 0.0114 0.063 Uiso 1 1 calc R . .
C15 C -0.2993(5) 0.41781(13) 0.4294(5) 0.0234(11) Uani 1 1 d . . .
C16 C -0.2282(4) 0.40368(14) 0.5381(5) 0.0241(11) Uani 1 1 d . . .
C17 C -0.1986(4) 0.36518(14) 0.5438(5) 0.0271(12) Uani 1 1 d . . .
C18 C -0.2404(4) 0.34373(13) 0.4402(5) 0.0232(11) Uani 1 1 d . . .
C19 C -0.4785(5) 0.40692(13) 0.2667(4) 0.0229(11) Uani 1 1 d . . .
C20 C -0.5753(5) 0.38291(14) 0.2235(5) 0.0271(12) Uani 1 1 d . . .
C21 C -0.5451(5) 0.34432(15) 0.2276(5) 0.0282(12) Uani 1 1 d . . .
C22 C -0.4190(5) 0.33242(14) 0.2764(5) 0.0268(12) Uani 1 1 d . . .
C23 C -0.4047(5) 0.44346(13) 0.4458(5) 0.0276(12) Uani 1 1 d . . .
C24 C -0.5150(5) 0.43656(13) 0.3465(5) 0.0288(12) Uani 1 1 d . . .
C25 C -0.2976(5) 0.30921(13) 0.4656(5) 0.0271(12) Uani 1 1 d . . .
C26 C -0.4068(5) 0.30275(13) 0.3648(5) 0.0312(12) Uani 1 1 d . . .
C27 C -0.4312(5) 0.45454(13) 0.5715(5) 0.0302(12) Uani 1 1 d . . .
C28 C -0.3546(5) 0.44038(14) 0.6861(5) 0.0314(12) Uani 1 1 d . . .
C29 C -0.2563(5) 0.41456(15) 0.6693(5) 0.0288(12) Uani 1 1 d . . .
C30 C -0.2439(5) 0.38375(16) 0.7549(5) 0.0300(13) Uani 1 1 d . . .
C31 C -0.2083(4) 0.35321(16) 0.6778(5) 0.0298(13) Uani 1 1 d . . .
C32 C -0.2584(5) 0.31974(15) 0.7045(5) 0.0311(13) Uani 1 1 d . . .
C33 C -0.3048(5) 0.29710(14) 0.5944(5) 0.0313(13) Uani 1 1 d . . .
C34 C -0.5213(5) 0.28371(13) 0.3979(5) 0.0326(13) Uani 1 1 d . . .
C35 C -0.6534(5) 0.29604(14) 0.3451(6) 0.0353(13) Uani 1 1 d . . .
C36 C -0.6629(5) 0.32529(17) 0.2625(5) 0.0360(14) Uani 1 1 d . . .
C37 C -0.7675(5) 0.35162(17) 0.2790(5) 0.0377(15) Uani 1 1 d . . .
C38 C -0.7139(5) 0.38696(16) 0.2538(5) 0.0345(13) Uani 1 1 d . . .
C39 C -0.7499(5) 0.41612(16) 0.3272(5) 0.0354(14) Uani 1 1 d . . .
C40 C -0.4255(5) 0.27797(13) 0.6285(6) 0.0345(13) Uani 1 1 d . . .
C41 C -0.5303(6) 0.27139(13) 0.5319(6) 0.0338(13) Uani 1 1 d . . .
C42 C -0.6740(5) 0.45307(14) 0.5063(6) 0.0345(13) Uani 1 1 d . . .
C43 C -0.5701(6) 0.45962(13) 0.6018(6) 0.0333(13) Uani 1 1 d . . .
C44 C -0.5776(6) 0.44776(13) 0.7361(5) 0.0342(13) Uani 1 1 d . . .
C45 C -0.4466(5) 0.43534(15) 0.7874(5) 0.0361(14) Uani 1 1 d . . .
C46 C -0.4327(5) 0.40575(16) 0.8695(5) 0.0341(13) Uani 1 1 d . . .
C47 C -0.3293(5) 0.37930(16) 0.8527(5) 0.0341(14) Uani 1 1 d . . .
C48 C -0.3838(5) 0.34455(16) 0.8788(5) 0.0314(13) Uani 1 1 d . . .
C49 C -0.3489(5) 0.31520(16) 0.8064(5) 0.0356(14) Uani 1 1 d . . .
C50 C -0.4508(5) 0.28955(14) 0.7590(5) 0.0337(13) Uani 1 1 d . . .
C51 C -0.6676(6) 0.27663(14) 0.5626(6) 0.0377(14) Uani 1 1 d . . .
C52 C -0.7442(5) 0.29094(14) 0.4465(5) 0.0333(13) Uani 1 1 d . . .
C53 C -0.8427(5) 0.31647(16) 0.4616(6) 0.0352(14) Uani 1 1 d . . .
C54 C -0.8563(5) 0.34720(17) 0.3752(5) 0.0362(14) Uani 1 1 d . . .
C55 C -0.8918(5) 0.37775(17) 0.4517(5) 0.0360(14) Uani 1 1 d . . .
C56 C -0.8410(5) 0.41141(16) 0.4281(6) 0.0368(14) Uani 1 1 d . . .
C57 C -0.7928(5) 0.43422(15) 0.5392(6) 0.0361(14) Uani 1 1 d . . .
C58 C -0.6918(5) 0.42962(14) 0.7686(5) 0.0326(13) Uani 1 1 d . . .
C59 C -0.8019(5) 0.42252(15) 0.6677(6) 0.0364(14) Uani 1 1 d . . .
C60 C -0.5517(5) 0.38679(15) 0.9043(5) 0.0323(13) Uani 1 1 d . . .
C61 C -0.5206(5) 0.34911(16) 0.9097(5) 0.0324(13) Uani 1 1 d . . .
C62 C -0.8712(5) 0.32799(14) 0.5914(6) 0.0310(13) Uani 1 1 d . . .
C63 C -0.5825(5) 0.29416(14) 0.7897(5) 0.0313(13) Uani 1 1 d . . .
C64 C -0.6943(5) 0.28757(14) 0.6879(5) 0.0312(13) Uani 1 1 d . . .
C65 C -0.7975(5) 0.31351(14) 0.7046(5) 0.0316(13) Uani 1 1 d . . .
C66 C -0.6184(5) 0.32460(15) 0.8659(5) 0.0303(12) Uani 1 1 d . . .
C67 C -0.8581(5) 0.38792(15) 0.6923(5) 0.0299(12) Uani 1 1 d . . .
C68 C -0.6789(5) 0.39854(15) 0.8547(5) 0.0324(13) Uani 1 1 d . . .
C69 C -0.7805(5) 0.37294(14) 0.8087(5) 0.0287(12) Uani 1 1 d . . .
C70 C -0.7515(5) 0.33666(14) 0.8134(5) 0.0281(12) Uani 1 1 d . . .
C71 C -0.6476(5) 0.44199(14) 0.3755(6) 0.0332(13) Uani 1 1 d . . .
C72 C -0.8999(4) 0.36576(16) 0.5862(5) 0.0309(13) Uani 1 1 d . . .
C73 C 0.0000 0.5000 0.5000 0.053(3) Uani 1 2 d S . .
S3 S 0.0255(12) 0.5106(3) 0.6442(7) 0.066(3) Uani 0.333(11) 1 d PU A 2
S4 S -0.0452(6) 0.49610(14) 0.6432(4) 0.0661(15) Uani 0.667(11) 1 d PU A 1
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'
S S 0.1246 0.1234 '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
C19 C1 C15 99.2(4) . .
C19 C1 C6 107.3(4) . .
C15 C1 C6 107.1(4) . .
C19 C1 C2 113.7(4) . .
C15 C1 C2 113.8(4) . .
C6 C1 C2 114.4(4) . .
C3 C2 C18 107.0(4) . .
C3 C2 C22 107.1(4) . .
C18 C2 C22 99.3(4) . .
C3 C2 C1 115.1(4) . .
C18 C2 C1 113.1(4) . .
C22 C2 C1 113.8(4) . .
C4 C3 C8 112.2(4) . .
C4 C3 C2 123.2(5) . .
C8 C3 C2 124.6(4) . .
C3 C4 C5 122.3(4) . .
C3 C4 S1 111.5(4) . .
C5 C4 S1 126.0(4) . .
C6 C5 C4 121.7(4) . .
C6 C5 S2 111.8(4) . .
C4 C5 S2 126.3(4) . .
C5 C6 C10 112.2(4) . .
C5 C6 C1 123.0(5) . .
C10 C6 C1 124.8(4) . .
C7 S1 C4 91.9(2) . .
C8 C7 C11 126.8(5) . .
C8 C7 S1 111.5(4) . .
C11 C7 S1 121.6(4) . .
C7 C8 C3 112.8(5) . .
C7 C8 H1 123.6 . .
C3 C8 H1 123.6 . .
C5 S2 C9 91.9(3) . .
C10 C9 C13 128.3(5) . .
C10 C9 S2 111.3(4) . .
C13 C9 S2 120.3(4) . .
C9 C10 C6 112.8(5) . .
C9 C10 H2 123.6 . .
C6 C10 H2 123.6 . .
C12 C11 C7 117.0(5) . .
C12 C11 H3 108.0 . .
C7 C11 H3 108.0 . .
C12 C11 H4 108.0 . .
C7 C11 H4 108.0 . .
H3 C11 H4 107.3 . .
C11 C12 H5 109.5 . .
C11 C12 H6 109.5 . .
H5 C12 H6 109.5 . .
C11 C12 H7 109.5 . .
H5 C12 H7 109.5 . .
H6 C12 H7 109.5 . .
C14 C13 C9 113.9(5) . .
C14 C13 H8 108.8 . .
C9 C13 H8 108.8 . .
C14 C13 H9 108.8 . .
C9 C13 H9 108.8 . .
H8 C13 H9 107.7 . .
C13 C14 H10 109.5 . .
C13 C14 H11 109.5 . .
H10 C14 H11 109.5 . .
C13 C14 H12 109.5 . .
H10 C14 H12 109.5 . .
H11 C14 H12 109.5 . .
C16 C15 C23 119.5(4) . .
C16 C15 C1 125.0(4) . .
C23 C15 C1 109.9(4) . .
C15 C16 C29 120.5(5) . .
C15 C16 C17 119.9(4) . .
C29 C16 C17 107.2(4) . .
C18 C17 C31 120.3(5) . .
C18 C17 C16 120.2(4) . .
C31 C17 C16 108.0(4) . .
C17 C18 C25 119.2(5) . .
C17 C18 C2 125.4(5) . .
C25 C18 C2 109.8(4) . .
C20 C19 C24 118.8(4) . .
C20 C19 C1 125.3(4) . .
C24 C19 C1 110.2(4) . .
C19 C20 C38 121.5(5) . .
C19 C20 C21 120.1(4) . .
C38 C20 C21 107.0(4) . .
C22 C21 C36 119.1(5) . .
C22 C21 C20 120.1(4) . .
C36 C21 C20 108.8(4) . .
C21 C22 C26 119.9(5) . .
C21 C22 C2 124.2(5) . .
C26 C22 C2 109.7(4) . .
C27 C23 C15 120.5(5) . .
C27 C23 C24 119.8(4) . .
C15 C23 C24 108.3(4) . .
C71 C24 C19 121.7(5) . .
C71 C24 C23 119.9(5) . .
C19 C24 C23 108.4(4) . .
C33 C25 C26 120.7(5) . .
C33 C25 C18 121.0(5) . .
C26 C25 C18 107.9(4) . .
C34 C26 C22 121.4(5) . .
C34 C26 C25 119.1(5) . .
C22 C26 C25 109.3(4) . .
C23 C27 C28 120.3(5) . .
C23 C27 C43 119.9(5) . .
C28 C27 C43 108.6(5) . .
C29 C28 C27 118.8(5) . .
C29 C28 C45 119.5(5) . .
C27 C28 C45 107.5(5) . .
C28 C29 C30 120.0(5) . .
C28 C29 C16 120.4(5) . .
C30 C29 C16 108.6(5) . .
C47 C30 C29 120.6(5) . .
C47 C30 C31 119.6(5) . .
C29 C30 C31 108.4(4) . .
C32 C31 C17 121.5(5) . .
C32 C31 C30 119.7(5) . .
C17 C31 C30 107.9(5) . .
C31 C32 C33 118.3(5) . .
C31 C32 C49 120.5(5) . .
C33 C32 C49 108.1(5) . .
C25 C33 C32 119.8(5) . .
C25 C33 C40 119.8(5) . .
C32 C33 C40 108.2(5) . .
C26 C34 C41 120.6(5) . .
C26 C34 C35 118.4(5) . .
C41 C34 C35 108.4(5) . .
C36 C35 C52 121.8(5) . .
C36 C35 C34 119.1(5) . .
C52 C35 C34 107.5(5) . .
C35 C36 C21 122.0(5) . .
C35 C36 C37 118.5(5) . .
C21 C36 C37 107.5(5) . .
C54 C37 C36 120.7(5) . .
C54 C37 C38 120.0(6) . .
C36 C37 C38 108.4(4) . .
C39 C38 C20 119.7(5) . .
C39 C38 C37 120.1(5) . .
C20 C38 C37 108.3(5) . .
C38 C39 C56 119.9(5) . .
C38 C39 C71 119.7(5) . .
C56 C39 C71 107.9(5) . .
C41 C40 C50 121.4(5) . .
C41 C40 C33 119.8(5) . .
C50 C40 C33 106.8(5) . .
C40 C41 C51 119.2(5) . .
C40 C41 C34 120.0(5) . .
C51 C41 C34 107.7(5) . .
C43 C42 C71 120.9(5) . .
C43 C42 C57 120.2(5) . .
C71 C42 C57 107.3(5) . .
C42 C43 C44 120.7(5) . .
C42 C43 C27 119.6(5) . .
C44 C43 C27 107.2(5) . .
C58 C44 C45 119.4(5) . .
C58 C44 C43 119.5(5) . .
C45 C44 C43 108.4(5) . .
C46 C45 C44 120.8(5) . .
C46 C45 C28 119.8(5) . .
C44 C45 C28 108.2(5) . .
C45 C46 C47 120.4(5) . .
C45 C46 C60 119.9(5) . .
C47 C46 C60 107.5(5) . .
C30 C47 C48 120.7(5) . .
C30 C47 C46 119.7(5) . .
C48 C47 C46 108.0(4) . .
C49 C48 C61 120.1(5) . .
C49 C48 C47 119.9(5) . .
C61 C48 C47 108.3(5) . .
C48 C49 C50 120.0(5) . .
C48 C49 C32 119.5(5) . .
C50 C49 C32 107.7(5) . .
C63 C50 C40 119.7(5) . .
C63 C50 C49 119.4(5) . .
C40 C50 C49 109.1(5) . .
C64 C51 C41 120.4(5) . .
C64 C51 C52 120.5(5) . .
C41 C51 C52 108.1(5) . .
C53 C52 C51 119.2(5) . .
C53 C52 C35 118.9(5) . .
C51 C52 C35 108.3(5) . .
C52 C53 C62 120.6(5) . .
C52 C53 C54 120.5(5) . .
C62 C53 C54 107.6(5) . .
C37 C54 C55 119.3(6) . .
C37 C54 C53 119.5(5) . .
C55 C54 C53 108.4(5) . .
C56 C55 C54 120.9(5) . .
C56 C55 C72 119.9(5) . .
C54 C55 C72 107.5(5) . .
C55 C56 C39 119.9(5) . .
C55 C56 C57 119.7(5) . .
C39 C56 C57 107.2(5) . .
C59 C57 C42 120.0(5) . .
C59 C57 C56 119.8(5) . .
C42 C57 C56 108.9(5) . .
C44 C58 C59 120.1(5) . .
C44 C58 C68 120.4(5) . .
C59 C58 C68 107.2(5) . .
C57 C59 C67 120.5(5) . .
C57 C59 C58 119.6(5) . .
C67 C59 C58 108.7(5) . .
C68 C60 C61 120.5(5) . .
C68 C60 C46 119.6(5) . .
C61 C60 C46 108.0(5) . .
C66 C61 C48 120.3(5) . .
C66 C61 C60 119.6(5) . .
C48 C61 C60 108.2(5) . .
C65 C62 C72 119.4(5) . .
C65 C62 C53 119.9(5) . .
C72 C62 C53 108.3(5) . .
C50 C63 C66 120.4(5) . .
C50 C63 C64 119.4(5) . .
C66 C63 C64 107.6(4) . .
C51 C64 C65 120.6(5) . .
C51 C64 C63 119.9(5) . .
C65 C64 C63 107.9(5) . .
C62 C65 C64 119.0(5) . .
C62 C65 C70 119.8(5) . .
C64 C65 C70 108.5(5) . .
C61 C66 C63 119.7(5) . .
C61 C66 C70 120.2(5) . .
C63 C66 C70 108.2(5) . .
C72 C67 C59 119.5(5) . .
C72 C67 C69 119.7(5) . .
C59 C67 C69 107.5(5) . .
C60 C68 C69 119.8(5) . .
C60 C68 C58 119.8(5) . .
C69 C68 C58 108.5(5) . .
C70 C69 C68 120.1(5) . .
C70 C69 C67 119.7(5) . .
C68 C69 C67 108.0(5) . .
C69 C70 C65 120.7(5) . .
C69 C70 C66 119.7(5) . .
C65 C70 C66 107.9(5) . .
C24 C71 C42 119.8(5) . .
C24 C71 C39 118.5(5) . .
C42 C71 C39 108.7(5) . .
C67 C72 C62 120.8(5) . .
C67 C72 C55 120.5(5) . .
C62 C72 C55 108.0(5) . .
S3 C73 S3 180.0(7) 3_566 .
S4 C73 S4 180.000(2) . 3_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C19 1.542(6) .
C1 C15 1.549(7) .
C1 C6 1.549(6) .
C1 C2 1.607(7) .
C2 C3 1.537(6) .
C2 C18 1.549(7) .
C2 C22 1.551(7) .
C3 C4 1.367(7) .
C3 C8 1.435(7) .
C4 C5 1.444(7) .
C4 S1 1.724(5) .
C5 C6 1.377(7) .
C5 S2 1.712(5) .
C6 C10 1.431(7) .
S1 C7 1.724(6) .
C7 C8 1.357(7) .
C7 C11 1.515(8) .
C8 H1 0.9500 .
S2 C9 1.737(6) .
C9 C10 1.360(7) .
C9 C13 1.513(8) .
C10 H2 0.9500 .
C11 C12 1.442(8) .
C11 H3 0.9900 .
C11 H4 0.9900 .
C12 H5 0.9800 .
C12 H6 0.9800 .
C12 H7 0.9800 .
C13 C14 1.484(8) .
C13 H8 0.9900 .
C13 H9 0.9900 .
C14 H10 0.9800 .
C14 H11 0.9800 .
C14 H12 0.9800 .
C15 C16 1.365(7) .
C15 C23 1.446(7) .
C16 C29 1.449(7) .
C16 C17 1.473(7) .
C17 C18 1.360(7) .
C17 C31 1.449(7) .
C18 C25 1.447(7) .
C19 C20 1.362(7) .
C19 C24 1.443(7) .
C20 C38 1.454(7) .
C20 C21 1.477(7) .
C21 C22 1.382(7) .
C21 C36 1.448(7) .
C22 C26 1.429(7) .
C23 C27 1.395(7) .
C23 C24 1.446(7) .
C24 C71 1.397(7) .
C25 C33 1.397(7) .
C25 C26 1.445(7) .
C26 C34 1.414(7) .
C27 C28 1.435(8) .
C27 C43 1.461(7) .
C28 C29 1.399(7) .
C28 C45 1.457(7) .
C29 C30 1.445(7) .
C30 C47 1.381(7) .
C30 C31 1.451(8) .
C31 C32 1.387(8) .
C32 C33 1.447(8) .
C32 C49 1.449(7) .
C33 C40 1.471(7) .
C34 C41 1.452(7) .
C34 C35 1.452(8) .
C35 C36 1.380(8) .
C35 C52 1.450(7) .
C36 C37 1.458(8) .
C37 C54 1.391(7) .
C37 C38 1.461(8) .
C38 C39 1.390(8) .
C39 C56 1.445(7) .
C39 C71 1.459(8) .
C40 C41 1.389(8) .
C40 C50 1.443(8) .
C41 C51 1.447(7) .
C42 C43 1.375(8) .
C42 C71 1.443(8) .
C42 C57 1.446(8) .
C43 C44 1.447(7) .
C44 C58 1.393(7) .
C44 C45 1.438(8) .
C45 C46 1.389(8) .
C46 C47 1.453(8) .
C46 C60 1.456(7) .
C47 C48 1.446(8) .
C48 C49 1.387(8) .
C48 C61 1.439(7) .
C49 C50 1.448(8) .
C50 C63 1.390(7) .
C51 C64 1.391(7) .
C51 C52 1.448(8) .
C52 C53 1.391(8) .
C53 C62 1.445(8) .
C53 C54 1.448(8) .
C54 C55 1.447(8) .
C55 C56 1.389(8) .
C55 C72 1.452(7) .
C56 C57 1.463(8) .
C57 C59 1.392(7) .
C58 C59 1.456(8) .
C58 C68 1.456(7) .
C59 C67 1.444(8) .
C60 C68 1.392(7) .
C60 C61 1.446(8) .
C61 C66 1.383(7) .
C62 C65 1.415(7) .
C62 C72 1.445(8) .
C63 C66 1.444(8) .
C63 C64 1.470(7) .
C64 C65 1.438(7) .
C65 C70 1.448(7) .
C66 C70 1.456(7) .
C67 C72 1.395(8) .
C67 C69 1.465(7) .
C68 C69 1.442(8) .
C69 C70 1.390(7) .
C73 S3 1.519(7) 3_566
C73 S3 1.519(7) .
C73 S4 1.573(4) .
C73 S4 1.573(4) 3_566
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
C19 C1 C2 C3 124.3(4)
C15 C1 C2 C3 -123.0(4)
C6 C1 C2 C3 0.5(6)
C19 C1 C2 C18 -112.2(4)
C15 C1 C2 C18 0.4(5)
C6 C1 C2 C18 124.0(4)
C19 C1 C2 C22 0.1(6)
C15 C1 C2 C22 112.8(4)
C6 C1 C2 C22 -123.7(4)
C18 C2 C3 C4 -123.7(5)
C22 C2 C3 C4 130.6(5)
C1 C2 C3 C4 3.0(7)
C18 C2 C3 C8 58.5(6)
C22 C2 C3 C8 -47.2(6)
C1 C2 C3 C8 -174.8(4)
C8 C3 C4 C5 175.4(4)
C2 C3 C4 C5 -2.7(7)
C8 C3 C4 S1 0.8(5)
C2 C3 C4 S1 -177.2(4)
C3 C4 C5 C6 -1.7(8)
S1 C4 C5 C6 172.1(4)
C3 C4 C5 S2 -176.2(4)
S1 C4 C5 S2 -2.5(7)
C4 C5 C6 C10 -174.2(4)
S2 C5 C6 C10 1.0(6)
C4 C5 C6 C1 5.4(7)
S2 C5 C6 C1 -179.3(4)
C19 C1 C6 C5 -131.8(5)
C15 C1 C6 C5 122.4(5)
C2 C1 C6 C5 -4.6(7)
C19 C1 C6 C10 47.8(6)
C15 C1 C6 C10 -57.9(6)
C2 C1 C6 C10 175.0(4)
C3 C4 S1 C7 0.1(4)
C5 C4 S1 C7 -174.3(4)
C4 S1 C7 C8 -1.0(4)
C4 S1 C7 C11 176.8(5)
C11 C7 C8 C3 -176.0(5)
S1 C7 C8 C3 1.6(6)
C4 C3 C8 C7 -1.6(6)
C2 C3 C8 C7 176.4(5)
C6 C5 S2 C9 -1.7(4)
C4 C5 S2 C9 173.3(5)
C5 S2 C9 C10 1.9(4)
C5 S2 C9 C13 -180.0(5)
C13 C9 C10 C6 -179.6(5)
S2 C9 C10 C6 -1.6(6)
C5 C6 C10 C9 0.4(7)
C1 C6 C10 C9 -179.2(5)
C8 C7 C11 C12 -122.9(7)
S1 C7 C11 C12 59.7(8)
C10 C9 C13 C14 -59.6(8)
S2 C9 C13 C14 122.7(5)
C19 C1 C15 C16 134.0(5)
C6 C1 C15 C16 -114.5(5)
C2 C1 C15 C16 12.9(6)
C19 C1 C15 C23 -19.1(5)
C6 C1 C15 C23 92.3(4)
C2 C1 C15 C23 -140.3(4)
C23 C15 C16 C29 -0.8(7)
C1 C15 C16 C29 -151.6(4)
C23 C15 C16 C17 136.5(5)
C1 C15 C16 C17 -14.3(7)
C15 C16 C17 C18 0.9(7)
C29 C16 C17 C18 143.1(4)
C15 C16 C17 C31 -142.6(4)
C29 C16 C17 C31 -0.3(5)
C31 C17 C18 C25 1.5(7)
C16 C17 C18 C25 -137.5(5)
C31 C17 C18 C2 152.4(4)
C16 C17 C18 C2 13.4(7)
C3 C2 C18 C17 114.6(5)
C22 C2 C18 C17 -134.2(5)
C1 C2 C18 C17 -13.2(6)
C3 C2 C18 C25 -92.2(4)
C22 C2 C18 C25 19.0(5)
C1 C2 C18 C25 139.9(4)
C15 C1 C19 C20 -134.2(5)
C6 C1 C19 C20 114.5(5)
C2 C1 C19 C20 -13.1(6)
C15 C1 C19 C24 18.7(5)
C6 C1 C19 C24 -92.6(5)
C2 C1 C19 C24 139.9(4)
C24 C19 C20 C38 1.3(7)
C1 C19 C20 C38 152.1(5)
C24 C19 C20 C21 -137.4(5)
C1 C19 C20 C21 13.5(7)
C19 C20 C21 C22 0.6(7)
C38 C20 C21 C22 -143.3(5)
C19 C20 C21 C36 142.8(5)
C38 C20 C21 C36 -1.1(5)
C36 C21 C22 C26 -2.9(7)
C20 C21 C22 C26 135.5(5)
C36 C21 C22 C2 -152.5(5)
C20 C21 C22 C2 -14.0(7)
C3 C2 C22 C21 -115.5(5)
C18 C2 C22 C21 133.3(5)
C1 C2 C22 C21 12.9(6)
C3 C2 C22 C26 92.3(5)
C18 C2 C22 C26 -18.8(5)
C1 C2 C22 C26 -139.2(4)
C16 C15 C23 C27 1.8(7)
C1 C15 C23 C27 156.6(4)
C16 C15 C23 C24 -141.5(5)
C1 C15 C23 C24 13.3(5)
C20 C19 C24 C71 -2.7(7)
C1 C19 C24 C71 -157.7(4)
C20 C19 C24 C23 142.7(4)
C1 C19 C24 C23 -12.2(5)
C27 C23 C24 C71 1.9(7)
C15 C23 C24 C71 145.5(5)
C27 C23 C24 C19 -144.3(5)
C15 C23 C24 C19 -0.7(5)
C17 C18 C25 C33 -2.9(7)
C2 C18 C25 C33 -158.0(4)
C17 C18 C25 C26 142.1(4)
C2 C18 C25 C26 -13.0(5)
C21 C22 C26 C34 3.8(7)
C2 C22 C26 C34 157.4(5)
C21 C22 C26 C25 -141.0(5)
C2 C22 C26 C25 12.6(5)
C33 C25 C26 C34 -0.4(7)
C18 C25 C26 C34 -145.5(4)
C33 C25 C26 C22 145.3(5)
C18 C25 C26 C22 0.2(5)
C15 C23 C27 C28 -0.4(7)
C24 C23 C27 C28 138.8(5)
C15 C23 C27 C43 -140.1(5)
C24 C23 C27 C43 -0.9(7)
C23 C27 C28 C29 -2.0(7)
C43 C27 C28 C29 141.7(5)
C23 C27 C28 C45 -141.7(5)
C43 C27 C28 C45 2.0(6)
C27 C28 C29 C30 -136.9(5)
C45 C28 C29 C30 -2.0(7)
C27 C28 C29 C16 3.0(7)
C45 C28 C29 C16 137.9(5)
C15 C16 C29 C28 -1.7(7)
C17 C16 C29 C28 -143.6(5)
C15 C16 C29 C30 142.3(5)
C17 C16 C29 C30 0.3(5)
C28 C29 C30 C47 0.7(7)
C16 C29 C30 C47 -143.5(5)
C28 C29 C30 C31 143.9(5)
C16 C29 C30 C31 -0.2(5)
C18 C17 C31 C32 0.7(7)
C16 C17 C31 C32 144.2(5)
C18 C17 C31 C30 -143.2(4)
C16 C17 C31 C30 0.2(5)
C47 C30 C31 C32 -1.1(7)
C29 C30 C31 C32 -144.7(4)
C47 C30 C31 C17 143.7(5)
C29 C30 C31 C17 0.0(5)
C17 C31 C32 C33 -1.6(7)
C30 C31 C32 C33 138.2(5)
C17 C31 C32 C49 -138.2(5)
C30 C31 C32 C49 1.6(7)
C26 C25 C33 C32 -138.6(5)
C18 C25 C33 C32 2.0(7)
C26 C25 C33 C40 -0.8(7)
C18 C25 C33 C40 139.7(5)
C31 C32 C33 C25 0.3(7)
C49 C32 C33 C25 141.7(5)
C31 C32 C33 C40 -141.9(4)
C49 C32 C33 C40 -0.4(5)
C22 C26 C34 C41 -140.4(5)
C25 C26 C34 C41 1.2(7)
C22 C26 C34 C35 -3.0(7)
C25 C26 C34 C35 138.5(5)
C26 C34 C35 C36 1.3(7)
C41 C34 C35 C36 143.4(5)
C26 C34 C35 C52 -142.6(5)
C41 C34 C35 C52 -0.5(6)
C52 C35 C36 C21 138.1(5)
C34 C35 C36 C21 -0.5(8)
C52 C35 C36 C37 0.1(7)
C34 C35 C36 C37 -138.6(5)
C22 C21 C36 C35 1.3(8)
C20 C21 C36 C35 -141.4(5)
C22 C21 C36 C37 143.3(5)
C20 C21 C36 C37 0.6(5)
C35 C36 C37 C54 -0.5(7)
C21 C36 C37 C54 -144.0(5)
C35 C36 C37 C38 143.7(5)
C21 C36 C37 C38 0.2(6)
C19 C20 C38 C39 0.7(7)
C21 C20 C38 C39 144.0(5)
C19 C20 C38 C37 -142.1(5)
C21 C20 C38 C37 1.2(5)
C54 C37 C38 C39 1.0(7)
C36 C37 C38 C39 -143.5(5)
C54 C37 C38 C20 143.6(5)
C36 C37 C38 C20 -0.9(6)
C20 C38 C39 C56 -138.8(5)
C37 C38 C39 C56 -0.3(7)
C20 C38 C39 C71 -1.3(7)
C37 C38 C39 C71 137.2(5)
C25 C33 C40 C41 1.4(7)
C32 C33 C40 C41 143.5(5)
C25 C33 C40 C50 -141.8(5)
C32 C33 C40 C50 0.3(5)
C50 C40 C41 C51 0.7(7)
C33 C40 C41 C51 -137.1(5)
C50 C40 C41 C34 137.1(5)
C33 C40 C41 C34 -0.7(7)
C26 C34 C41 C40 -0.6(8)
C35 C34 C41 C40 -141.7(5)
C26 C34 C41 C51 140.2(5)
C35 C34 C41 C51 -0.9(6)
C71 C42 C43 C44 -138.4(5)
C57 C42 C43 C44 0.1(7)
C71 C42 C43 C27 -1.4(8)
C57 C42 C43 C27 137.2(5)
C23 C27 C43 C42 0.7(7)
C28 C27 C43 C42 -143.2(5)
C23 C27 C43 C44 142.9(5)
C28 C27 C43 C44 -1.0(6)
C42 C43 C44 C58 -0.2(7)
C27 C43 C44 C58 -141.9(5)
C42 C43 C44 C45 141.3(5)
C27 C43 C44 C45 -0.4(6)
C58 C44 C45 C46 -0.6(8)
C43 C44 C45 C46 -142.0(5)
C58 C44 C45 C28 143.2(5)
C43 C44 C45 C28 1.7(6)
C29 C28 C45 C46 2.5(8)
C27 C28 C45 C46 141.9(5)
C29 C28 C45 C44 -141.6(5)
C27 C28 C45 C44 -2.3(6)
C44 C45 C46 C47 138.0(5)
C28 C45 C46 C47 -1.7(8)
C44 C45 C46 C60 0.3(8)
C28 C45 C46 C60 -139.4(5)
C29 C30 C47 C48 139.0(5)
C31 C30 C47 C48 -0.2(7)
C29 C30 C47 C46 0.2(7)
C31 C30 C47 C46 -139.0(5)
C45 C46 C47 C30 0.3(7)
C60 C46 C47 C30 142.6(5)
C45 C46 C47 C48 -143.1(5)
C60 C46 C47 C48 -0.8(6)
C30 C47 C48 C49 0.9(7)
C46 C47 C48 C49 144.0(5)
C30 C47 C48 C61 -142.2(5)
C46 C47 C48 C61 0.8(5)
C61 C48 C49 C50 1.5(8)
C47 C48 C49 C50 -137.3(5)
C61 C48 C49 C32 138.4(5)
C47 C48 C49 C32 -0.4(7)
C31 C32 C49 C48 -0.9(7)
C33 C32 C49 C48 -141.3(5)
C31 C32 C49 C50 140.7(5)
C33 C32 C49 C50 0.3(6)
C41 C40 C50 C63 0.2(8)
C33 C40 C50 C63 142.7(5)
C41 C40 C50 C49 -142.7(5)
C33 C40 C50 C49 -0.2(6)
C48 C49 C50 C63 -1.7(7)
C32 C49 C50 C63 -143.1(5)
C48 C49 C50 C40 141.3(5)
C32 C49 C50 C40 -0.1(6)
C40 C41 C51 C64 -1.1(8)
C34 C41 C51 C64 -142.3(5)
C40 C41 C51 C52 143.2(5)
C34 C41 C51 C52 2.0(6)
C64 C51 C52 C53 1.6(7)
C41 C51 C52 C53 -142.6(5)
C64 C51 C52 C35 141.9(5)
C41 C51 C52 C35 -2.4(6)
C36 C35 C52 C53 -0.6(8)
C34 C35 C52 C53 142.2(5)
C36 C35 C52 C51 -141.0(5)
C34 C35 C52 C51 1.8(6)
C51 C52 C53 C62 -1.6(7)
C35 C52 C53 C62 -137.7(5)
C51 C52 C53 C54 137.5(5)
C35 C52 C53 C54 1.5(8)
C36 C37 C54 C55 138.5(5)
C38 C37 C54 C55 -1.6(7)
C36 C37 C54 C53 1.3(8)
C38 C37 C54 C53 -138.8(5)
C52 C53 C54 C37 -1.8(8)
C62 C53 C54 C37 142.0(5)
C52 C53 C54 C55 -143.2(5)
C62 C53 C54 C55 0.6(5)
C37 C54 C55 C56 1.6(7)
C53 C54 C55 C56 143.0(5)
C37 C54 C55 C72 -141.4(5)
C53 C54 C55 C72 0.1(5)
C54 C55 C56 C39 -0.9(8)
C72 C55 C56 C39 137.6(5)
C54 C55 C56 C57 -137.0(5)
C72 C55 C56 C57 1.6(7)
C38 C39 C56 C55 0.3(7)
C71 C39 C56 C55 -141.6(5)
C38 C39 C56 C57 141.2(5)
C71 C39 C56 C57 -0.7(5)
C43 C42 C57 C59 -0.3(7)
C71 C42 C57 C59 143.3(5)
C43 C42 C57 C56 -143.8(5)
C71 C42 C57 C56 -0.3(6)
C55 C56 C57 C59 -2.0(7)
C39 C56 C57 C59 -143.0(5)
C55 C56 C57 C42 141.6(5)
C39 C56 C57 C42 0.6(6)
C45 C44 C58 C59 -136.9(5)
C43 C44 C58 C59 0.4(7)
C45 C44 C58 C68 0.5(8)
C43 C44 C58 C68 137.8(5)
C42 C57 C59 C67 -139.2(5)
C56 C57 C59 C67 0.4(7)
C42 C57 C59 C58 0.4(7)
C56 C57 C59 C58 140.0(5)
C44 C58 C59 C57 -0.5(7)
C68 C58 C59 C57 -142.8(5)
C44 C58 C59 C67 143.4(5)
C68 C58 C59 C67 1.1(6)
C45 C46 C60 C68 0.0(8)
C47 C46 C60 C68 -142.5(5)
C45 C46 C60 C61 143.0(5)
C47 C46 C60 C61 0.5(6)
C49 C48 C61 C66 -0.9(8)
C47 C48 C61 C66 142.1(5)
C49 C48 C61 C60 -143.6(5)
C47 C48 C61 C60 -0.5(6)
C68 C60 C61 C66 -0.4(7)
C46 C60 C61 C66 -142.9(5)
C68 C60 C61 C48 142.6(5)
C46 C60 C61 C48 0.0(6)
C52 C53 C62 C65 0.6(7)
C54 C53 C62 C65 -143.1(5)
C52 C53 C62 C72 142.7(5)
C54 C53 C62 C72 -1.0(5)
C40 C50 C63 C66 -137.9(5)
C49 C50 C63 C66 1.2(7)
C40 C50 C63 C64 -0.7(7)
C49 C50 C63 C64 138.4(5)
C41 C51 C64 C65 139.3(5)
C52 C51 C64 C65 -0.6(7)
C41 C51 C64 C63 0.5(8)
C52 C51 C64 C63 -139.4(5)
C50 C63 C64 C51 0.4(7)
C66 C63 C64 C51 142.4(5)
C50 C63 C64 C65 -143.1(5)
C66 C63 C64 C65 -1.0(5)
C72 C62 C65 C64 -137.5(5)
C53 C62 C65 C64 0.4(7)
C72 C62 C65 C70 -0.2(7)
C53 C62 C65 C70 137.7(5)
C51 C64 C65 C62 -0.4(7)
C63 C64 C65 C62 142.7(5)
C51 C64 C65 C70 -142.1(5)
C63 C64 C65 C70 1.0(5)
C48 C61 C66 C63 0.5(7)
C60 C61 C66 C63 139.0(5)
C48 C61 C66 C70 -137.9(5)
C60 C61 C66 C70 0.6(7)
C50 C63 C66 C61 -0.6(7)
C64 C63 C66 C61 -142.2(5)
C50 C63 C66 C70 142.2(5)
C64 C63 C66 C70 0.6(5)
C57 C59 C67 C72 1.7(7)
C58 C59 C67 C72 -141.8(5)
C57 C59 C67 C69 142.6(5)
C58 C59 C67 C69 -0.9(5)
C61 C60 C68 C69 0.2(7)
C46 C60 C68 C69 138.6(5)
C61 C60 C68 C58 -138.3(5)
C46 C60 C68 C58 0.0(8)
C44 C58 C68 C60 -0.3(8)
C59 C58 C68 C60 141.9(5)
C44 C58 C68 C69 -143.0(5)
C59 C58 C68 C69 -0.8(5)
C60 C68 C69 C70 -0.3(7)
C58 C68 C69 C70 142.4(5)
C60 C68 C69 C67 -142.5(5)
C58 C68 C69 C67 0.2(5)
C72 C67 C69 C70 -1.2(7)
C59 C67 C69 C70 -142.0(5)
C72 C67 C69 C68 141.2(5)
C59 C67 C69 C68 0.5(5)
C68 C69 C70 C65 -138.1(5)
C67 C69 C70 C65 -0.2(7)
C68 C69 C70 C66 0.5(7)
C67 C69 C70 C66 138.4(5)
C62 C65 C70 C69 0.9(7)
C64 C65 C70 C69 142.2(5)
C62 C65 C70 C66 -142.0(5)
C64 C65 C70 C66 -0.6(5)
C61 C66 C70 C69 -0.6(7)
C63 C66 C70 C69 -143.3(5)
C61 C66 C70 C65 142.6(5)
C63 C66 C70 C65 0.0(5)
C19 C24 C71 C42 139.1(5)
C23 C24 C71 C42 -2.5(7)
C19 C24 C71 C39 2.2(7)
C23 C24 C71 C39 -139.4(5)
C43 C42 C71 C24 2.3(8)
C57 C42 C71 C24 -140.9(5)
C43 C42 C71 C39 143.0(5)
C57 C42 C71 C39 -0.2(5)
C38 C39 C71 C24 -0.1(7)
C56 C39 C71 C24 141.8(5)
C38 C39 C71 C42 -141.4(5)
C56 C39 C71 C42 0.6(5)
C59 C67 C72 C62 138.0(5)
C69 C67 C72 C62 1.9(7)
C59 C67 C72 C55 -2.2(7)
C69 C67 C72 C55 -138.3(5)
C65 C62 C72 C67 -1.2(7)
C53 C62 C72 C67 -143.5(5)
C65 C62 C72 C55 143.4(5)
C53 C62 C72 C55 1.1(5)
C56 C55 C72 C67 0.6(7)
C54 C55 C72 C67 144.0(5)
C56 C55 C72 C62 -144.1(5)
C54 C55 C72 C62 -0.7(5)
