#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507389.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_1507389
loop_
_publ_author_name
'Miller, Glen P.'
'Briggs, Jonathan'
'Mack, James'
'Lord, Pamela A.'
'Olmstead, Marilyn M.'
'Balch, Alan L.'
_publ_section_title
;
 Fullerene-acene chemistry: single-crystal X-ray structures for a
 [60]fullerene-pentacene monoadduct and a cis-bis[60]fullerene adduct of
 6,13-diphenylpentacene.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              4199
_journal_page_last               4202
_journal_paper_doi               10.1021/ol035646l
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C158.5 H22 S9'
_chemical_formula_weight         2214.30
_chemical_name_common            (C60)2(6,13-diphenylpentacene).4.5CS2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 103.8140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.0398(13)
_cell_length_b                   14.6690(6)
_cell_length_c                   19.9868(8)
_cell_measurement_reflns_used    6029
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.35
_cell_volume                     9406.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 5, XP (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65386
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        <0.1
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4468
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         10790
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                5461
_reflns_number_total             10790
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ol035646lsi20030828_014144.cif
_cod_data_source_block           mn1154fm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C158.50 H22 S9'
_cod_database_code               1507389
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.10367(12) 0.2650(2) 0.28378(19) 0.0222(8) Uani 1 1 d . . .
C2 C 0.09091(12) 0.2699(2) 0.20119(19) 0.0241(8) Uani 1 1 d . . .
C3 C 0.12749(13) 0.2614(3) 0.1669(2) 0.0280(9) Uani 1 1 d . . .
C4 C 0.16843(12) 0.2652(3) 0.2015(2) 0.0292(9) Uani 1 1 d . . .
C5 C 0.18038(12) 0.2605(2) 0.2774(2) 0.0278(9) Uani 1 1 d . . .
C6 C 0.15046(12) 0.2511(2) 0.3142(2) 0.0249(8) Uani 1 1 d . . .
C7 C 0.15693(12) 0.1885(3) 0.3702(2) 0.0269(9) Uani 1 1 d . . .
C8 C 0.11749(12) 0.1459(3) 0.3703(2) 0.0256(8) Uani 1 1 d . . .
C9 C 0.08672(12) 0.1820(2) 0.3138(2) 0.0239(8) Uani 1 1 d . . .
C10 C 0.05643(12) 0.1250(3) 0.2767(2) 0.0252(8) Uani 1 1 d . . .
C11 C 0.04452(11) 0.1304(3) 0.2013(2) 0.0262(8) Uani 1 1 d . . .
C12 C 0.06358(12) 0.1913(3) 0.1668(2) 0.0261(8) Uani 1 1 d . . .
C13 C 0.07597(13) 0.1628(3) 0.1059(2) 0.0314(9) Uani 1 1 d . . .
C14 C 0.11548(14) 0.2061(3) 0.1062(2) 0.0339(10) Uani 1 1 d . . .
C15 C 0.14502(14) 0.1602(3) 0.0796(2) 0.0382(10) Uani 1 1 d . . .
C16 C 0.18828(14) 0.1643(3) 0.1152(2) 0.0377(11) Uani 1 1 d . . .
C17 C 0.19955(13) 0.2151(3) 0.1755(2) 0.0349(10) Uani 1 1 d . . .
C18 C 0.23013(12) 0.1803(3) 0.2343(2) 0.0337(10) Uani 1 1 d . . .
C19 C 0.21862(12) 0.2079(3) 0.2969(2) 0.0294(9) Uani 1 1 d . . .
C20 C 0.22546(12) 0.1488(3) 0.3525(2) 0.0322(10) Uani 1 1 d . . .
C21 C 0.19406(13) 0.1390(3) 0.3906(2) 0.0302(9) Uani 1 1 d . . .
C22 C 0.19254(14) 0.0444(3) 0.4101(2) 0.0340(10) Uani 1 1 d . . .
C23 C 0.15492(13) 0.0030(3) 0.4100(2) 0.0328(10) Uani 1 1 d . . .
C24 C 0.11649(13) 0.0552(3) 0.3906(2) 0.0293(9) Uani 1 1 d . . .
C25 C 0.08435(13) -0.0049(3) 0.3521(2) 0.0306(9) Uani 1 1 d . . .
C26 C 0.05534(12) 0.0301(3) 0.2960(2) 0.0295(9) Uani 1 1 d . . .
C27 C 0.04289(13) -0.0236(3) 0.2332(2) 0.0327(10) Uani 1 1 d . . .
C28 C 0.03622(12) 0.0383(3) 0.1748(2) 0.0334(10) Uani 1 1 d . . .
C29 C 0.04714(13) 0.0119(3) 0.1150(2) 0.0364(10) Uani 1 1 d . . .
C30 C 0.06720(14) 0.0758(3) 0.0789(2) 0.0365(10) Uani 1 1 d . . .
C31 C 0.09848(15) 0.0267(3) 0.0526(2) 0.0412(11) Uani 1 1 d . . .
C32 C 0.13639(15) 0.0675(3) 0.0526(2) 0.0393(11) Uani 1 1 d . . .
C33 C 0.17456(15) 0.0158(3) 0.0730(2) 0.0444(12) Uani 1 1 d . . .
C34 C 0.20706(14) 0.0754(3) 0.1117(2) 0.0405(11) Uani 1 1 d . . .
C35 C 0.23614(14) 0.0420(3) 0.1678(3) 0.0401(11) Uani 1 1 d . . .
C36 C 0.24845(13) 0.0953(3) 0.2299(3) 0.0381(11) Uani 1 1 d . . .
C37 C 0.25535(13) 0.0334(3) 0.2888(2) 0.0358(10) Uani 1 1 d . . .
C38 C 0.24389(13) 0.0599(3) 0.3483(2) 0.0358(10) Uani 1 1 d . . .
C39 C 0.22380(13) -0.0049(3) 0.3842(2) 0.0366(10) Uani 1 1 d . . .
C40 C 0.21570(14) -0.0928(3) 0.3586(2) 0.0384(11) Uani 1 1 d . . .
C41 C 0.17582(15) -0.1357(3) 0.3587(3) 0.0397(11) Uani 1 1 d . . .
C42 C 0.14612(14) -0.0894(3) 0.3834(2) 0.0375(10) Uani 1 1 d . . .
C43 C 0.10240(14) -0.0938(3) 0.3477(2) 0.0353(10) Uani 1 1 d . . .
C44 C 0.09037(14) -0.1449(3) 0.2877(3) 0.0376(11) Uani 1 1 d . . .
C45 C 0.05989(14) -0.1093(3) 0.2298(3) 0.0383(11) Uani 1 1 d . . .
C46 C 0.07166(14) -0.1369(3) 0.1668(3) 0.0429(12) Uani 1 1 d . . .
C47 C 0.06550(14) -0.0775(3) 0.1111(3) 0.0431(12) Uani 1 1 d . . .
C48 C 0.09737(15) -0.0683(3) 0.0724(3) 0.0462(12) Uani 1 1 d . . .
C49 C 0.13393(15) -0.1185(3) 0.0909(3) 0.0462(13) Uani 1 1 d . . .
C50 C 0.17373(16) -0.0757(3) 0.0923(2) 0.0441(12) Uani 1 1 d . . .
C51 C 0.20434(15) -0.1101(3) 0.1507(3) 0.0444(12) Uani 1 1 d . . .
C52 C 0.23501(14) -0.0528(3) 0.1871(3) 0.0410(11) Uani 1 1 d . . .
C53 C 0.24726(13) -0.0575(3) 0.2623(2) 0.0386(11) Uani 1 1 d . . .
C54 C 0.22763(14) -0.1196(3) 0.2968(3) 0.0399(11) Uani 1 1 d . . .
C55 C 0.19516(15) -0.1791(3) 0.2575(3) 0.0432(12) Uani 1 1 d . . .
C56 C 0.16324(15) -0.1891(3) 0.2960(3) 0.0405(11) Uani 1 1 d . . .
C57 C 0.12170(15) -0.1936(3) 0.2612(3) 0.0427(12) Uani 1 1 d . . .
C58 C 0.10986(15) -0.1882(3) 0.1872(3) 0.0437(12) Uani 1 1 d . . .
C59 C 0.14030(15) -0.1798(3) 0.1499(3) 0.0429(12) Uani 1 1 d . . .
C60 C 0.18386(15) -0.1752(3) 0.1855(3) 0.0438(12) Uani 1 1 d . . .
C61 C 0.08844(12) 0.3562(2) 0.3134(2) 0.0237(8) Uani 1 1 d . . .
H61 H 0.0958 0.3567 0.3649 0.028 Uiso 1 1 calc R . .
C62 C 0.10841(12) 0.4341(2) 0.2845(2) 0.0263(9) Uani 1 1 d . . .
C63 C 0.13635(12) 0.4965(3) 0.3226(2) 0.0309(9) Uani 1 1 d . . .
H63 H 0.1441 0.4937 0.3714 0.037 Uiso 1 1 calc R . .
C64 C 0.15270(14) 0.5635(3) 0.2870(3) 0.0381(11) Uani 1 1 d . . .
H64 H 0.1712 0.6078 0.3121 0.046 Uiso 1 1 calc R . .
C65 C 0.14248(14) 0.5665(3) 0.2161(3) 0.0418(12) Uani 1 1 d . . .
H65 H 0.1543 0.6123 0.1930 0.050 Uiso 1 1 calc R . .
C66 C 0.11515(13) 0.5034(3) 0.1783(2) 0.0354(10) Uani 1 1 d . . .
H66 H 0.1086 0.5050 0.1294 0.042 Uiso 1 1 calc R . .
C67 C 0.09738(12) 0.4378(3) 0.2126(2) 0.0280(9) Uani 1 1 d . . .
C68 C 0.06729(12) 0.3635(3) 0.1800(2) 0.0267(9) Uani 1 1 d . . .
H68 H 0.0585 0.3705 0.1288 0.032 Uiso 1 1 calc R . .
C69 C 0.02999(12) 0.3634(2) 0.2123(2) 0.0244(8) Uani 1 1 d . . .
C70 C 0.04149(12) 0.3611(2) 0.28434(19) 0.0225(8) Uani 1 1 d . . .
C71 C 0.01178(12) 0.3615(2) 0.32359(19) 0.0219(8) Uani 1 1 d . . .
C72 C 0.02445(12) 0.3612(2) 0.4003(2) 0.0247(8) Uani 1 1 d . . .
C73 C 0.02798(15) 0.2809(3) 0.4370(2) 0.0436(12) Uani 1 1 d . . .
H73 H 0.0228 0.2243 0.4133 0.052 Uiso 1 1 calc R . .
C74 C 0.03912(17) 0.2825(4) 0.5085(3) 0.0535(14) Uani 1 1 d . . .
H74 H 0.0406 0.2271 0.5335 0.064 Uiso 1 1 calc R . .
C75 C 0.04800(15) 0.3629(4) 0.5430(2) 0.0481(13) Uani 1 1 d . . .
H75 H 0.0560 0.3632 0.5919 0.058 Uiso 1 1 calc R . .
C76 C 0.0454(2) 0.4425(4) 0.5076(3) 0.0688(19) Uani 1 1 d . . .
H76 H 0.0514 0.4987 0.5315 0.083 Uiso 1 1 calc R . .
C77 C 0.0338(2) 0.4410(3) 0.4359(2) 0.0593(16) Uani 1 1 d . . .
H77 H 0.0324 0.4967 0.4111 0.071 Uiso 1 1 calc R . .
S1 S 0.22680(4) 0.37607(9) 0.45552(7) 0.0483(4) Uani 1 1 d D . .
S2 S 0.15284(5) 0.33364(11) 0.51967(7) 0.0602(4) Uani 1 1 d D . .
C78 C 0.19067(14) 0.3550(3) 0.4887(2) 0.0388(11) Uani 1 1 d D . .
S3 S -0.1822(3) 0.3767(10) 0.4945(7) 0.107(3) Uiso 0.25 1 d PD A 1
S4 S -0.0753(5) 0.3137(10) 0.5477(8) 0.156(5) Uiso 0.25 1 d PD A 1
C79 C -0.1290(5) 0.357(2) 0.5185(16) 0.091(9) Uiso 0.25 1 d PD A 1
S5 S -0.16800(11) 0.4170(3) 0.45258(19) 0.0769(9) Uiso 0.50 1 d PD B 2
S6 S -0.21534(18) 0.3220(4) 0.5357(3) 0.1275(17) Uiso 0.50 1 d PD B 2
C80A C -0.1932(10) 0.371(2) 0.4962(17) 0.070 Uiso 0.25 1 d PD B 2
C80B C -0.2500 0.2500 0.5000 0.083(6) Uiso 0.50 2 d SP . 2
S7 S -0.04506(12) 0.3693(3) 0.75109(19) 0.0803(10) Uiso 0.50 1 d PD C 3
C81 C 0.0000 0.3670(10) 0.7500 0.050(3) Uiso 0.50 2 d SPD . 3
S8 S -0.0976(3) 0.3211(7) 0.5664(5) 0.105(3) Uiso 0.25 1 d PD D 4
S9 S -0.0201(6) 0.3263(16) 0.6848(10) 0.244(9) Uiso 0.25 1 d PD D 4
C82 C -0.0543(6) 0.3113(18) 0.6158(11) 0.076(7) Uiso 0.25 1 d PD D 4
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
C9 C1 C6 99.7(3) .
C9 C1 C61 110.3(3) .
C6 C1 C61 110.0(3) .
C9 C1 C2 114.2(3) .
C6 C1 C2 114.0(3) .
C61 C1 C2 108.4(3) .
C12 C2 C3 100.5(3) .
C12 C2 C68 109.5(3) .
C3 C2 C68 110.0(3) .
C12 C2 C1 114.3(3) .
C3 C2 C1 114.5(3) .
C68 C2 C1 107.8(3) .
C4 C3 C14 119.5(4) .
C4 C3 C2 124.3(4) .
C14 C3 C2 109.7(3) .
C3 C4 C17 119.8(4) .
C3 C4 C5 120.5(4) .
C17 C4 C5 107.7(4) .
C6 C5 C19 119.7(4) .
C6 C5 C4 120.4(4) .
C19 C5 C4 107.6(3) .
C5 C6 C7 119.6(4) .
C5 C6 C1 124.1(3) .
C7 C6 C1 110.2(3) .
C21 C7 C6 121.4(4) .
C21 C7 C8 120.2(3) .
C6 C7 C8 108.2(3) .
C24 C8 C9 121.5(4) .
C24 C8 C7 119.8(3) .
C9 C8 C7 108.1(3) .
C10 C9 C8 119.2(3) .
C10 C9 C1 124.2(3) .
C8 C9 C1 110.4(3) .
C9 C10 C26 120.1(4) .
C9 C10 C11 120.2(3) .
C26 C10 C11 108.0(3) .
C12 C11 C28 119.5(4) .
C12 C11 C10 120.6(3) .
C28 C11 C10 107.8(3) .
C11 C12 C13 119.7(4) .
C11 C12 C2 124.1(3) .
C13 C12 C2 110.1(3) .
C30 C13 C12 121.4(4) .
C30 C13 C14 120.5(4) .
C12 C13 C14 107.9(3) .
C15 C14 C3 121.3(4) .
C15 C14 C13 119.9(4) .
C3 C14 C13 108.5(3) .
C14 C15 C16 119.7(4) .
C14 C15 C32 119.8(4) .
C16 C15 C32 107.7(4) .
C17 C16 C15 118.7(4) .
C17 C16 C34 119.6(4) .
C15 C16 C34 108.9(4) .
C16 C17 C18 120.3(4) .
C16 C17 C4 120.9(4) .
C18 C17 C4 107.7(4) .
C36 C18 C19 120.7(4) .
C36 C18 C17 119.5(4) .
C19 C18 C17 109.0(3) .
C20 C19 C18 119.4(4) .
C20 C19 C5 120.8(4) .
C18 C19 C5 108.0(4) .
C19 C20 C21 119.3(4) .
C19 C20 C38 120.4(4) .
C21 C20 C38 107.9(4) .
C7 C21 C20 119.2(4) .
C7 C21 C22 119.5(4) .
C20 C21 C22 108.4(4) .
C23 C22 C21 120.7(4) .
C23 C22 C39 119.7(4) .
C21 C22 C39 108.0(4) .
C22 C23 C42 120.6(4) .
C22 C23 C24 119.7(4) .
C42 C23 C24 107.9(4) .
C8 C24 C25 119.4(4) .
C8 C24 C23 120.0(4) .
C25 C24 C23 107.6(3) .
C26 C25 C43 120.0(4) .
C26 C25 C24 118.7(4) .
C43 C25 C24 108.7(4) .
C25 C26 C10 121.0(4) .
C25 C26 C27 119.7(4) .
C10 C26 C27 108.0(4) .
C45 C27 C26 119.8(4) .
C45 C27 C28 120.9(4) .
C26 C27 C28 108.2(3) .
C29 C28 C11 120.7(4) .
C29 C28 C27 119.9(4) .
C11 C28 C27 108.0(4) .
C28 C29 C30 119.8(4) .
C28 C29 C47 119.8(4) .
C30 C29 C47 108.3(4) .
C13 C30 C29 118.9(4) .
C13 C30 C31 119.7(4) .
C29 C30 C31 108.0(4) .
C32 C31 C48 119.7(4) .
C32 C31 C30 120.3(4) .
C48 C31 C30 108.1(4) .
C31 C32 C33 120.0(4) .
C31 C32 C15 119.7(4) .
C33 C32 C15 107.6(4) .
C50 C33 C32 120.6(4) .
C50 C33 C34 119.4(5) .
C32 C33 C34 108.6(4) .
C35 C34 C16 120.1(4) .
C35 C34 C33 120.0(4) .
C16 C34 C33 107.2(4) .
C34 C35 C36 120.4(4) .
C34 C35 C52 120.1(4) .
C36 C35 C52 108.1(4) .
C18 C36 C35 120.0(4) .
C18 C36 C37 119.4(4) .
C35 C36 C37 108.4(4) .
C38 C37 C53 120.7(4) .
C38 C37 C36 119.7(4) .
C53 C37 C36 107.5(4) .
C37 C38 C39 119.5(4) .
C37 C38 C20 120.4(4) .
C39 C38 C20 108.3(4) .
C40 C39 C38 120.0(4) .
C40 C39 C22 120.1(4) .
C38 C39 C22 107.4(4) .
C39 C40 C54 120.1(4) .
C39 C40 C41 119.6(4) .
C54 C40 C41 108.4(4) .
C42 C41 C56 119.6(4) .
C42 C41 C40 120.5(4) .
C56 C41 C40 107.7(4) .
C41 C42 C43 120.8(4) .
C41 C42 C23 119.4(4) .
C43 C42 C23 108.0(4) .
C44 C43 C25 120.1(4) .
C44 C43 C42 119.6(4) .
C25 C43 C42 107.9(4) .
C43 C44 C45 119.9(4) .
C43 C44 C57 119.8(4) .
C45 C44 C57 107.9(4) .
C27 C45 C44 120.4(4) .
C27 C45 C46 119.2(4) .
C44 C45 C46 108.2(4) .
C47 C46 C58 120.3(4) .
C47 C46 C45 119.9(4) .
C58 C46 C45 107.2(5) .
C46 C47 C29 120.4(4) .
C46 C47 C48 119.9(4) .
C29 C47 C48 108.0(4) .
C49 C48 C31 120.4(4) .
C49 C48 C47 120.2(5) .
C31 C48 C47 107.6(4) .
C48 C49 C50 120.2(5) .
C48 C49 C59 119.4(4) .
C50 C49 C59 107.2(4) .
C33 C50 C51 120.2(5) .
C33 C50 C49 119.2(5) .
C51 C50 C49 108.8(4) .
C52 C51 C60 121.2(5) .
C52 C51 C50 119.9(4) .
C60 C51 C50 107.6(4) .
C51 C52 C35 120.4(5) .
C51 C52 C53 120.0(4) .
C35 C52 C53 107.6(4) .
C54 C53 C37 119.5(4) .
C54 C53 C52 119.5(4) .
C37 C53 C52 108.4(4) .
C53 C54 C40 120.1(4) .
C53 C54 C55 119.7(4) .
C40 C54 C55 108.0(4) .
C60 C55 C56 119.9(4) .
C60 C55 C54 120.7(4) .
C56 C55 C54 108.0(4) .
C57 C56 C55 119.8(5) .
C57 C56 C41 120.3(4) .
C55 C56 C41 107.9(4) .
C56 C57 C58 120.5(4) .
C56 C57 C44 119.9(4) .
C58 C57 C44 107.7(4) .
C59 C58 C57 120.1(4) .
C59 C58 C46 119.9(5) .
C57 C58 C46 108.9(4) .
C58 C59 C60 120.2(5) .
C58 C59 C49 120.3(4) .
C60 C59 C49 107.6(4) .
C55 C60 C51 118.9(4) .
C55 C60 C59 119.5(4) .
C51 C60 C59 108.7(4) .
C62 C61 C70 108.6(3) .
C62 C61 C1 106.8(3) .
C70 C61 C1 106.3(3) .
C63 C62 C67 120.8(4) .
C63 C62 C61 125.9(4) .
C67 C62 C61 113.2(3) .
C62 C63 C64 118.2(4) .
C65 C64 C63 121.2(4) .
C64 C65 C66 120.6(4) .
C65 C66 C67 119.3(4) .
C66 C67 C62 119.8(4) .
C66 C67 C68 126.6(4) .
C62 C67 C68 113.5(3) .
C67 C68 C69 109.5(3) .
C67 C68 C2 106.1(3) .
C69 C68 C2 106.4(3) .
C71 C69 C70 121.4(3) 2
C71 C69 C68 125.7(3) 2
C70 C69 C68 112.8(3) .
C69 C70 C71 121.6(3) .
C69 C70 C61 113.3(3) .
C71 C70 C61 125.1(3) .
C69 C71 C70 117.0(3) 2
C69 C71 C72 122.0(3) 2
C70 C71 C72 121.1(3) .
C77 C72 C73 118.4(4) .
C77 C72 C71 120.4(4) .
C73 C72 C71 121.2(4) .
C72 C73 C74 120.1(4) .
C75 C74 C73 120.6(5) .
C76 C75 C74 120.1(4) .
C75 C76 C77 119.4(5) .
C72 C77 C76 121.4(5) .
S1 C78 S2 177.9(3) .
S3 C79 S4 169(2) .
C80A S6 C80B 120.2(17) .
S6 C80A S5 176(3) .
S6 C80B S6 180.0(5) 7_456
S7 C81 S7 177.3(12) 2_556
S8 C82 S9 156(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C9 1.521(5) .
C1 C6 1.534(5) .
C1 C61 1.593(5) .
C1 C2 1.605(5) .
C2 C12 1.524(5) .
C2 C3 1.530(5) .
C2 C68 1.586(5) .
C3 C4 1.366(6) .
C3 C14 1.434(6) .
C4 C17 1.457(6) .
C4 C5 1.475(6) .
C5 C6 1.372(5) .
C5 C19 1.452(6) .
C6 C7 1.424(5) .
C7 C21 1.400(6) .
C7 C8 1.445(5) .
C8 C24 1.394(5) .
C8 C9 1.428(5) .
C9 C10 1.377(5) .
C10 C26 1.448(5) .
C10 C11 1.467(5) .
C11 C12 1.369(5) .
C11 C28 1.453(5) .
C12 C13 1.435(5) .
C13 C30 1.389(6) .
C13 C14 1.451(6) .
C14 C15 1.391(6) .
C15 C16 1.438(7) .
C15 C32 1.466(6) .
C16 C17 1.390(6) .
C16 C34 1.453(6) .
C17 C18 1.448(6) .
C18 C36 1.398(6) .
C18 C19 1.448(6) .
C19 C20 1.386(6) .
C20 C21 1.433(6) .
C20 C38 1.450(6) .
C21 C22 1.446(6) .
C22 C23 1.383(6) .
C22 C39 1.454(6) .
C23 C42 1.460(6) .
C23 C24 1.455(6) .
C24 C25 1.452(6) .
C25 C26 1.388(6) .
C25 C43 1.445(6) .
C26 C27 1.455(6) .
C27 C45 1.385(6) .
C27 C28 1.454(6) .
C28 C29 1.384(6) .
C29 C30 1.438(6) .
C29 C47 1.454(6) .
C30 C31 1.457(6) .
C31 C32 1.389(7) .
C31 C48 1.450(7) .
C32 C33 1.444(7) .
C33 C50 1.399(7) .
C33 C34 1.455(7) .
C34 C35 1.380(7) .
C35 C36 1.442(7) .
C35 C52 1.446(6) .
C36 C37 1.459(6) .
C37 C38 1.387(6) .
C37 C53 1.437(6) .
C38 C39 1.444(6) .
C39 C40 1.388(6) .
C40 C54 1.438(6) .
C40 C41 1.461(6) .
C41 C42 1.379(6) .
C41 C56 1.452(7) .
C42 C43 1.452(6) .
C43 C44 1.390(6) .
C44 C45 1.438(7) .
C44 C57 1.457(6) .
C45 C46 1.461(6) .
C46 C47 1.392(7) .
C46 C58 1.442(7) .
C47 C48 1.454(7) .
C48 C49 1.387(7) .
C49 C50 1.451(7) .
C49 C59 1.458(7) .
C50 C51 1.440(7) .
C51 C52 1.383(7) .
C51 C60 1.442(7) .
C52 C53 1.461(7) .
C53 C54 1.392(6) .
C54 C55 1.459(7) .
C55 C60 1.399(7) .
C55 C56 1.453(6) .
C56 C57 1.384(7) .
C57 C58 1.437(7) .
C58 C59 1.393(7) .
C59 C60 1.447(7) .
C61 C62 1.502(5) .
C61 C70 1.523(5) .
C62 C63 1.390(6) .
C62 C67 1.397(6) .
C63 C64 1.395(6) .
C64 C65 1.376(7) .
C65 C66 1.385(6) .
C66 C67 1.391(6) .
C67 C68 1.514(6) .
C68 C69 1.521(5) .
C69 C71 1.395(5) 2
C69 C70 1.400(5) .
C70 C71 1.395(5) .
C71 C69 1.395(5) 2
C71 C72 1.490(5) .
C72 C77 1.367(6) .
C72 C73 1.377(6) .
C73 C74 1.388(7) .
C74 C75 1.362(7) .
C75 C76 1.358(7) .
C76 C77 1.392(7) .
S1 C78 1.529(5) .
S2 C78 1.553(5) .
S3 C79 1.733(16) .
S4 C79 1.840(16) .
S5 C80A 1.502(15) .
S6 C80A 1.397(14) .
S6 C80B 1.596(6) .
C80B S6 1.596(6) 7_456
S7 C81 1.494(4) .
C81 S7 1.494(4) 2_556
S8 C82 1.539(16) .
S9 C82 1.575(17) .
