#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:45:29 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178962 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/91/4119180.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_4119180
loop_
_publ_author_name
'Jing Zhang'
'Jiahui Tan'
'Zhiying Ma'
'Wei Xu'
'Guangyao Zhao'
'Hua Geng'
'Chong'an Di'
'Wenping Hu'
'Zhigang Shuai'
'Kamaljit Singh'
'Daoben Zhu'
_publ_section_title
;
 Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated
 Heterojunctions with Ambipolar Transport Properties and Photoresponsivity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              558
_journal_page_last               561
_journal_paper_doi               10.1021/ja310098k
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C94 H22 S4'
_chemical_formula_sum            'C94 H22 S4'
_chemical_formula_weight         1279.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 101.276(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2250(11)
_cell_length_b                   13.2990(12)
_cell_length_c                   14.9800(14)
_cell_measurement_reflns_used    6767
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.50
_cell_volume                     2583.8(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r5'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r5 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r5'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_description       prism
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0960
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+21.2206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2207
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                3964
_reflns_number_total             5076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja310098k_si_003.cif
_cod_data_source_block           shelxl
_cod_database_code               4119180
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
S1 S 0.01684(11) 0.38661(11) 0.10895(9) 0.0160(3) Uani 1 1 d .
S2 S 0.05054(11) 0.61106(11) 0.10691(9) 0.0153(3) Uani 1 1 d .
C1 C -0.0282(4) 0.1874(4) 0.0485(4) 0.0171(12) Uani 1 1 d .
H1 H -0.0280 0.1212 0.0724 0.021 Uiso 1 1 calc R
C2 C 0.0209(4) 0.2569(5) 0.1141(4) 0.0181(12) Uani 1 1 d .
C3 C 0.0777(5) 0.2263(5) 0.1989(4) 0.0190(13) Uani 1 1 d .
H3 H 0.0878 0.1577 0.2157 0.023 Uiso 1 1 calc R
C4 C 0.1174(4) 0.3033(5) 0.2552(4) 0.0201(13) Uani 1 1 d .
H4 H 0.1582 0.2930 0.3141 0.024 Uiso 1 1 calc R
C5 C 0.0923(4) 0.3997(5) 0.2181(4) 0.0168(12) Uani 1 1 d .
C6 C 0.1257(4) 0.4913(5) 0.2594(4) 0.0155(12) Uani 1 1 d .
C7 C 0.1127(4) 0.5870(5) 0.2194(4) 0.0164(12) Uani 1 1 d .
C8 C 0.1542(4) 0.6781(5) 0.2585(4) 0.0182(12) Uani 1 1 d .
H8 H 0.1868 0.6837 0.3207 0.022 Uiso 1 1 calc R
C9 C 0.1438(4) 0.7571(5) 0.2001(4) 0.0183(12) Uani 1 1 d .
H9 H 0.1704 0.8220 0.2179 0.022 Uiso 1 1 calc R
C10 C 0.0907(4) 0.7358(4) 0.1114(4) 0.0155(12) Uani 1 1 d .
C11 C 0.0765(4) 0.8081(5) 0.0420(4) 0.0181(12) Uani 1 1 d .
H11 H 0.1083 0.8702 0.0625 0.022 Uiso 1 1 calc R
C12 C 0.1871(5) 0.4853(4) 0.3560(4) 0.0164(12) Uani 1 1 d .
C13 C 0.2884(5) 0.5169(5) 0.3768(4) 0.0197(13) Uani 1 1 d .
H13 H 0.3194 0.5449 0.3304 0.024 Uiso 1 1 calc R
C14 C 0.3450(5) 0.5082(5) 0.4637(4) 0.0230(13) Uani 1 1 d .
H14 H 0.4145 0.5306 0.4771 0.028 Uiso 1 1 calc R
C15 C 0.3004(5) 0.4665(5) 0.5323(4) 0.0245(14) Uani 1 1 d .
H15 H 0.3396 0.4601 0.5923 0.029 Uiso 1 1 calc R
C16 C 0.1999(5) 0.4349(5) 0.5126(4) 0.0245(14) Uani 1 1 d .
H16 H 0.1689 0.4069 0.5591 0.029 Uiso 1 1 calc R
C17 C 0.1433(5) 0.4439(5) 0.4245(4) 0.0191(12) Uani 1 1 d .
H17 H 0.0738 0.4214 0.4110 0.023 Uiso 1 1 calc R
C18 C 0.6273(5) 0.2753(5) -0.0378(5) 0.0304(16) Uani 1 1 d .
C19 C 0.5818(8) 0.2495(5) 0.0387(5) 0.045(2) Uani 1 1 d .
C20 C 0.6349(7) 0.2991(6) 0.1210(5) 0.042(2) Uani 1 1 d .
C21 C 0.7169(6) 0.3599(7) 0.1020(5) 0.041(2) Uani 1 1 d .
C22 C 0.7144(8) 0.3432(9) 0.0040(6) 0.067(3) Uani 1 1 d .
C23 C 0.7318(7) 0.4100(10) -0.0489(6) 0.070(4) Uani 1 1 d .
C24 C 0.6742(5) 0.4298(6) -0.1393(4) 0.0258(15) Uani 1 1 d .
C25 C 0.5882(6) 0.3725(5) -0.1763(4) 0.0284(15) Uani 1 1 d .
C26 C 0.5628(6) 0.2895(5) -0.1218(5) 0.0305(16) Uani 1 1 d .
C27 C 0.4553(6) 0.2785(5) -0.1325(5) 0.0336(17) Uani 1 1 d .
C28 C 0.4123(6) 0.2542(6) -0.0598(7) 0.046(2) Uani 1 1 d .
C29 C 0.4766(7) 0.2391(5) 0.0275(6) 0.045(2) Uani 1 1 d .
C30 C 0.5778(5) 0.3321(5) 0.1825(5) 0.0302(16) Uani 1 1 d .
C31 C 0.5991(5) 0.4262(6) 0.2269(4) 0.0285(16) Uani 1 1 d .
C32 C 0.6784(6) 0.4860(6) 0.2080(5) 0.0334(17) Uani 1 1 d .
C33 C 0.7377(5) 0.4512(8) 0.1444(6) 0.049(3) Uani 1 1 d .
C34 C 0.7638(5) 0.5353(8) 0.0901(6) 0.049(2) Uani 1 1 d .
C35 C 0.7653(5) 0.5158(6) 0.0007(6) 0.0344(17) Uani 1 1 d .
C36 C 0.7249(5) 0.5864(6) -0.0684(4) 0.0280(16) Uani 1 1 d .
C37 C 0.6707(5) 0.5371(6) -0.1505(4) 0.0321(17) Uani 1 1 d .
C38 C 0.5837(6) 0.5822(5) -0.1970(4) 0.0288(15) Uani 1 1 d .
C39 C 0.4979(5) 0.4199(5) -0.2249(4) 0.0261(15) Uani 1 1 d .
C40 C 0.5043(6) 0.4763(6) 0.2363(4) 0.0300(16) Uani 1 1 d .
C41 C 0.7217(6) 0.6252(7) 0.1161(5) 0.042(2) Uani 1 1 d .
C42 C 0.6840(5) 0.6760(5) -0.0445(5) 0.0313(16) Uani 1 1 d .
C44 C 0.4107(7) 0.3627(9) -0.2009(6) 0.065(3) Uani 1 1 d .
C45 C 0.3176(6) 0.3054(6) -0.0509(6) 0.040(2) Uani 1 1 d .
C46 C 0.4120(7) 0.2818(7) 0.0927(6) 0.055(3) Uani 1 1 d .
C47 C 0.4635(8) 0.3231(7) 0.1662(6) 0.056(3) Uani 1 1 d .
C48 C 0.6708(7) 0.5940(8) 0.1921(6) 0.057(3) 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'
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
C2 S1 C5 92.9(3) . .
C10 S2 C7 93.1(3) . .
C11 C1 C2 135.7(6) 3_565 .
C11 C1 H1 112.1 3_565 .
C2 C1 H1 112.1 . .
C3 C2 C1 122.2(6) . .
C3 C2 S1 109.6(4) . .
C1 C2 S1 128.1(5) . .
C4 C3 C2 114.5(5) . .
C4 C3 H3 122.7 . .
C2 C3 H3 122.7 . .
C3 C4 C5 114.0(5) . .
C3 C4 H4 123.0 . .
C5 C4 H4 123.0 . .
C6 C5 C4 126.0(5) . .
C6 C5 S1 125.0(5) . .
C4 C5 S1 109.0(4) . .
C5 C6 C7 126.9(5) . .
C5 C6 C12 116.2(5) . .
C7 C6 C12 116.9(5) . .
C6 C7 C8 126.7(5) . .
C6 C7 S2 124.8(4) . .
C8 C7 S2 108.3(4) . .
C9 C8 C7 114.5(5) . .
C9 C8 H8 122.7 . .
C7 C8 H8 122.7 . .
C8 C9 C10 115.0(6) . .
C8 C9 H9 122.5 . .
C10 C9 H9 122.5 . .
C11 C10 C9 122.2(5) . .
C11 C10 S2 129.0(4) . .
C9 C10 S2 108.8(4) . .
C1 C11 C10 136.6(6) 3_565 .
C1 C11 H11 111.7 3_565 .
C10 C11 H11 111.7 . .
C13 C12 C17 118.8(5) . .
C13 C12 C6 121.0(5) . .
C17 C12 C6 120.2(5) . .
C14 C13 C12 120.9(6) . .
C14 C13 H13 119.5 . .
C12 C13 H13 119.5 . .
C13 C14 C15 120.0(6) . .
C13 C14 H14 120.0 . .
C15 C14 H14 120.0 . .
C16 C15 C14 119.7(5) . .
C16 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
C15 C16 C17 119.8(6) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C12 C17 C16 120.7(6) . .
C12 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C26 C18 C19 118.5(7) . .
C26 C18 C22 125.6(7) . .
C19 C18 C22 102.6(7) . .
C29 C19 C18 119.9(7) . .
C29 C19 C20 117.3(8) . .
C18 C19 C20 111.1(8) . .
C30 C20 C21 119.5(8) . .
C30 C20 C19 118.4(8) . .
C21 C20 C19 110.4(7) . .
C33 C21 C20 120.0(7) . .
C33 C21 C22 123.8(9) . .
C20 C21 C22 104.0(9) . .
C23 C22 C21 123.8(12) . .
C23 C22 C18 112.8(9) . .
C21 C22 C18 111.8(9) . .
C22 C23 C24 126.9(12) . .
C22 C23 C35 113.5(9) . .
C24 C23 C35 108.6(8) . .
C25 C24 C37 119.5(6) . .
C25 C24 C23 120.9(8) . .
C37 C24 C23 106.9(8) . .
C24 C25 C39 120.1(6) . .
C24 C25 C26 117.0(6) . .
C39 C25 C26 111.2(6) . .
C18 C26 C27 121.2(7) . .
C18 C26 C25 116.4(7) . .
C27 C26 C25 110.8(7) . .
C28 C27 C26 120.3(7) . .
C28 C27 C44 122.2(8) . .
C26 C27 C44 104.2(7) . .
C27 C28 C29 119.9(7) . .
C27 C28 C45 117.6(9) . .
C29 C28 C45 110.6(8) . .
C19 C29 C28 120.3(7) . .
C19 C29 C46 124.3(8) . .
C28 C29 C46 103.0(7) . .
C20 C30 C31 120.7(7) . .
C20 C30 C47 122.6(8) . .
C31 C30 C47 104.5(7) . .
C32 C31 C30 119.9(6) . .
C32 C31 C40 117.2(7) . .
C30 C31 C40 110.7(6) . .
C31 C32 C33 119.1(7) . .
C31 C32 C48 124.6(8) . .
C33 C32 C48 103.9(7) . .
C21 C33 C32 120.7(7) . .
C21 C33 C34 117.8(8) . .
C32 C33 C34 110.1(9) . .
C35 C34 C41 121.0(7) . .
C35 C34 C33 116.8(9) . .
C41 C34 C33 110.3(8) . .
C34 C35 C36 120.8(7) . .
C34 C35 C23 124.1(8) . .
C36 C35 C23 102.2(6) . .
C42 C36 C35 119.4(6) . .
C42 C36 C37 117.0(7) . .
C35 C36 C37 111.8(7) . .
C38 C37 C24 120.1(6) . .
C38 C37 C36 117.5(7) . .
C24 C37 C36 110.5(6) . .
C37 C38 C40 120.7(7) . 3_665
C37 C38 C47 124.5(7) . 3_665
C40 C38 C47 103.1(6) 3_665 3_665
C40 C39 C25 119.9(6) 3_665 .
C40 C39 C44 122.7(7) 3_665 .
C25 C39 C44 105.4(7) . .
C39 C40 C38 119.6(6) 3_665 3_665
C39 C40 C31 116.2(7) 3_665 .
C38 C40 C31 111.1(6) 3_665 .
C45 C41 C34 119.4(7) 3_665 .
C45 C41 C48 124.5(9) 3_665 .
C34 C41 C48 103.8(8) . .
C36 C42 C46 123.7(7) . 3_665
C36 C42 C45 118.9(7) . 3_665
C46 C42 C45 104.1(7) 3_665 3_665
C48 C44 C39 121.1(11) 3_665 .
C48 C44 C27 119.1(10) 3_665 .
C39 C44 C27 108.4(7) . .
C41 C45 C28 117.6(8) 3_665 .
C41 C45 C42 120.6(7) 3_665 3_665
C28 C45 C42 110.4(8) . 3_665
C47 C46 C42 121.5(10) . 3_665
C47 C46 C29 115.7(9) . .
C42 C46 C29 111.8(8) 3_665 .
C46 C47 C30 121.3(10) . .
C46 C47 C38 115.5(9) . 3_665
C30 C47 C38 110.4(7) . 3_665
C44 C48 C32 118.0(10) 3_665 .
C44 C48 C41 118.7(11) 3_665 .
C32 C48 C41 111.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.727(6) .
S1 C5 1.750(6) .
S2 C10 1.740(6) .
S2 C7 1.754(6) .
C1 C11 1.382(8) 3_565
C1 C2 1.411(8) .
C1 H1 0.9500 .
C2 C3 1.404(8) .
C3 C4 1.364(8) .
C3 H3 0.9500 .
C4 C5 1.410(8) .
C4 H4 0.9500 .
C5 C6 1.398(8) .
C6 C7 1.404(8) .
C6 C12 1.517(7) .
C7 C8 1.409(8) .
C8 C9 1.357(8) .
C8 H8 0.9500 .
C9 C10 1.405(8) .
C9 H9 0.9500 .
C10 C11 1.402(8) .
C11 C1 1.382(8) 3_565
C11 H11 0.9500 .
C12 C13 1.380(8) .
C12 C17 1.388(8) .
C13 C14 1.373(8) .
C13 H13 0.9500 .
C14 C15 1.396(10) .
C14 H14 0.9500 .
C15 C16 1.370(9) .
C15 H15 0.9500 .
C16 C17 1.389(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C26 1.388(10) .
C18 C19 1.435(11) .
C18 C22 1.501(14) .
C19 C29 1.376(13) .
C19 C20 1.453(11) .
C20 C30 1.373(11) .
C20 C21 1.425(13) .
C21 C33 1.373(13) .
C21 C22 1.478(11) .
C22 C23 1.241(15) .
C23 C24 1.443(10) .
C23 C35 1.613(15) .
C24 C25 1.390(10) .
C24 C37 1.436(11) .
C25 C39 1.419(10) .
C25 C26 1.451(9) .
C26 C27 1.407(11) .
C27 C28 1.364(12) .
C27 C44 1.554(14) .
C28 C29 1.428(13) .
C28 C45 1.454(11) .
C29 C46 1.527(13) .
C30 C31 1.419(10) .
C30 C47 1.488(11) .
C31 C32 1.389(10) .
C31 C40 1.451(9) .
C32 C33 1.425(12) .
C32 C48 1.456(13) .
C33 C34 1.463(11) .
C34 C35 1.369(12) .
C34 C41 1.405(13) .
C35 C36 1.421(10) .
C36 C42 1.384(10) .
C36 C37 1.453(9) .
C37 C38 1.362(10) .
C38 C40 1.428(10) 3_665
C38 C47 1.516(13) 3_665
C39 C40 1.391(10) 3_665
C39 C44 1.483(12) .
C40 C39 1.391(10) 3_665
C40 C38 1.428(10) 3_665
C41 C45 1.371(12) 3_665
C41 C48 1.490(12) .
C42 C46 1.446(11) 3_665
C42 C45 1.454(11) 3_665
C44 C48 1.251(13) 3_665
C45 C41 1.371(12) 3_665
C45 C42 1.454(11) 3_665
C46 C47 1.299(13) .
C46 C42 1.446(11) 3_665
C47 C38 1.516(13) 3_665
C48 C44 1.251(13) 3_665
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
C11 C1 C2 C3 -169.9(7) 3_565 .
C11 C1 C2 S1 14.0(11) 3_565 .
C5 S1 C2 C3 1.0(5) . .
C5 S1 C2 C1 177.5(6) . .
C1 C2 C3 C4 -178.1(6) . .
S1 C2 C3 C4 -1.3(7) . .
C2 C3 C4 C5 1.0(8) . .
C3 C4 C5 C6 -177.5(6) . .
C3 C4 C5 S1 -0.2(7) . .
C2 S1 C5 C6 176.8(5) . .
C2 S1 C5 C4 -0.5(5) . .
C4 C5 C6 C7 171.3(6) . .
S1 C5 C6 C7 -5.6(9) . .
C4 C5 C6 C12 -5.4(8) . .
S1 C5 C6 C12 177.7(4) . .
C5 C6 C7 C8 -174.0(6) . .
C12 C6 C7 C8 2.6(9) . .
C5 C6 C7 S2 0.0(9) . .
C12 C6 C7 S2 176.6(4) . .
C10 S2 C7 C6 -169.8(5) . .
C10 S2 C7 C8 5.1(4) . .
C6 C7 C8 C9 169.9(6) . .
S2 C7 C8 C9 -4.9(7) . .
C7 C8 C9 C10 1.9(8) . .
C8 C9 C10 C11 -177.7(5) . .
C8 C9 C10 S2 2.1(7) . .
C7 S2 C10 C11 175.6(6) . .
C7 S2 C10 C9 -4.2(4) . .
C9 C10 C11 C1 -178.4(7) . 3_565
S2 C10 C11 C1 1.8(11) . 3_565
C5 C6 C12 C13 116.8(6) . .
C7 C6 C12 C13 -60.2(8) . .
C5 C6 C12 C17 -60.5(7) . .
C7 C6 C12 C17 122.6(6) . .
C17 C12 C13 C14 -0.4(9) . .
C6 C12 C13 C14 -177.7(6) . .
C12 C13 C14 C15 0.4(10) . .
C13 C14 C15 C16 -0.4(10) . .
C14 C15 C16 C17 0.5(10) . .
C13 C12 C17 C16 0.5(9) . .
C6 C12 C17 C16 177.8(6) . .
C15 C16 C17 C12 -0.5(10) . .
C26 C18 C19 C29 0.2(10) . .
C22 C18 C19 C29 143.3(7) . .
C26 C18 C19 C20 -141.9(7) . .
C22 C18 C19 C20 1.2(8) . .
C29 C19 C20 C30 0.2(10) . .
C18 C19 C20 C30 143.5(7) . .
C29 C19 C20 C21 -142.9(7) . .
C18 C19 C20 C21 0.3(8) . .
C30 C20 C21 C33 -0.6(10) . .
C19 C20 C21 C33 142.0(7) . .
C30 C20 C21 C22 -144.4(7) . .
C19 C20 C21 C22 -1.7(8) . .
C33 C21 C22 C23 0.8(14) . .
C20 C21 C22 C23 142.7(9) . .
C33 C21 C22 C18 -139.5(8) . .
C20 C21 C22 C18 2.5(9) . .
C26 C18 C22 C23 -7.5(11) . .
C19 C18 C22 C23 -147.1(8) . .
C26 C18 C22 C21 137.3(7) . .
C19 C18 C22 C21 -2.3(8) . .
C21 C22 C23 C24 -135.8(10) . .
C18 C22 C23 C24 4.1(13) . .
C21 C22 C23 C35 3.9(12) . .
C18 C22 C23 C35 143.8(7) . .
C22 C23 C24 C25 0.7(13) . .
C35 C23 C24 C25 -140.5(7) . .
C22 C23 C24 C37 142.2(10) . .
C35 C23 C24 C37 1.0(8) . .
C37 C24 C25 C39 0.2(9) . .
C23 C24 C25 C39 136.9(7) . .
C37 C24 C25 C26 -139.8(6) . .
C23 C24 C25 C26 -3.0(9) . .
C19 C18 C26 C27 -0.3(10) . .
C22 C18 C26 C27 -134.2(8) . .
C19 C18 C26 C25 139.4(7) . .
C22 C18 C26 C25 5.5(10) . .
C24 C25 C26 C18 -0.1(9) . .
C39 C25 C26 C18 -143.4(6) . .
C24 C25 C26 C27 143.6(6) . .
C39 C25 C26 C27 0.2(8) . .
C18 C26 C27 C28 0.4(11) . .
C25 C26 C27 C28 -141.3(7) . .
C18 C26 C27 C44 142.1(7) . .
C25 C26 C27 C44 0.4(7) . .
C26 C27 C28 C29 -0.5(11) . .
C44 C27 C28 C29 -135.3(8) . .
C26 C27 C28 C45 138.9(7) . .
C44 C27 C28 C45 4.1(10) . .
C18 C19 C29 C28 -0.3(11) . .
C20 C19 C29 C28 139.6(7) . .
C18 C19 C29 C46 -135.9(8) . .
C20 C19 C29 C46 4.0(11) . .
C27 C28 C29 C19 0.4(11) . .
C45 C28 C29 C19 -141.5(7) . .
C27 C28 C29 C46 144.1(7) . .
C45 C28 C29 C46 2.1(8) . .
C21 C20 C30 C31 0.3(10) . .
C19 C20 C30 C31 -139.4(7) . .
C21 C20 C30 C47 136.9(8) . .
C19 C20 C30 C47 -2.8(11) . .
C20 C30 C31 C32 0.2(9) . .
C47 C30 C31 C32 -143.1(6) . .
C20 C30 C31 C40 141.6(6) . .
C47 C30 C31 C40 -1.7(7) . .
C30 C31 C32 C33 -0.5(9) . .
C40 C31 C32 C33 -139.5(6) . .
C30 C31 C32 C48 135.4(7) . .
C40 C31 C32 C48 -3.6(10) . .
C20 C21 C33 C32 0.4(10) . .
C22 C21 C33 C32 136.7(8) . .
C20 C21 C33 C34 -139.5(7) . .
C22 C21 C33 C34 -3.2(11) . .
C31 C32 C33 C21 0.2(10) . .
C48 C32 C33 C21 -143.7(7) . .
C31 C32 C33 C34 142.8(7) . .
C48 C32 C33 C34 -1.1(8) . .
C21 C33 C34 C35 0.0(10) . .
C32 C33 C34 C35 -143.8(7) . .
C21 C33 C34 C41 143.2(7) . .
C32 C33 C34 C41 -0.6(8) . .
C41 C34 C35 C36 0.4(11) . .
C33 C34 C35 C36 139.4(7) . .
C41 C34 C35 C23 -134.0(8) . .
C33 C34 C35 C23 5.1(11) . .
C22 C23 C35 C34 -7.2(11) . .
C24 C23 C35 C34 139.8(7) . .
C22 C23 C35 C36 -148.2(7) . .
C24 C23 C35 C36 -1.3(8) . .
C34 C35 C36 C42 0.3(10) . .
C23 C35 C36 C42 143.1(6) . .
C34 C35 C36 C37 -141.5(7) . .
C23 C35 C36 C37 1.2(7) . .
C25 C24 C37 C38 0.0(9) . .
C23 C24 C37 C38 -142.1(6) . .
C25 C24 C37 C36 141.9(6) . .
C23 C24 C37 C36 -0.2(7) . .
C42 C36 C37 C38 -0.6(9) . .
C35 C36 C37 C38 142.3(6) . .
C42 C36 C37 C24 -143.5(6) . .
C35 C36 C37 C24 -0.7(8) . .
C24 C37 C38 C40 -0.9(9) . 3_665
C36 C37 C38 C40 -140.2(6) . 3_665
C24 C37 C38 C47 135.7(7) . 3_665
C36 C37 C38 C47 -3.5(10) . 3_665
C24 C25 C39 C40 0.6(9) . 3_665
C26 C25 C39 C40 142.6(6) . 3_665
C24 C25 C39 C44 -142.9(6) . .
C26 C25 C39 C44 -0.9(7) . .
C32 C31 C40 C39 0.2(8) . 3_665
C30 C31 C40 C39 -142.3(6) . 3_665
C32 C31 C40 C38 141.7(6) . 3_665
C30 C31 C40 C38 -0.9(7) . 3_665
C35 C34 C41 C45 -0.6(11) . 3_665
C33 C34 C41 C45 -142.0(7) . 3_665
C35 C34 C41 C48 143.4(7) . .
C33 C34 C41 C48 2.0(8) . .
C35 C36 C42 C46 -135.5(7) . 3_665
C37 C36 C42 C46 4.5(10) . 3_665
C35 C36 C42 C45 -0.8(9) . 3_665
C37 C36 C42 C45 139.1(6) . 3_665
C40 C39 C44 C48 2.0(11) 3_665 3_665
C25 C39 C44 C48 144.1(8) . 3_665
C40 C39 C44 C27 -141.1(7) 3_665 .
C25 C39 C44 C27 1.1(7) . .
C28 C27 C44 C48 -4.1(12) . 3_665
C26 C27 C44 C48 -144.9(8) . 3_665
C28 C27 C44 C39 139.8(7) . .
C26 C27 C44 C39 -1.0(8) . .
C27 C28 C45 C41 -0.2(10) . 3_665
C29 C28 C45 C41 142.7(7) . 3_665
C27 C28 C45 C42 -144.0(7) . 3_665
C29 C28 C45 C42 -1.1(9) . 3_665
C19 C29 C46 C47 -5.6(12) . .
C28 C29 C46 C47 -147.3(8) . .
C19 C29 C46 C42 139.2(8) . 3_665
C28 C29 C46 C42 -2.5(8) . 3_665
C42 C46 C47 C30 -138.3(8) 3_665 .
C29 C46 C47 C30 2.9(11) . .
C42 C46 C47 C38 -0.2(11) 3_665 3_665
C29 C46 C47 C38 140.9(7) . 3_665
C20 C30 C47 C46 1.1(12) . .
C31 C30 C47 C46 143.5(8) . .
C20 C30 C47 C38 -138.9(7) . 3_665
C31 C30 C47 C38 3.6(7) . 3_665
C31 C32 C48 C44 4.2(12) . 3_665
C33 C32 C48 C44 145.4(8) . 3_665
C31 C32 C48 C41 -138.9(7) . .
C33 C32 C48 C41 2.3(8) . .
C45 C41 C48 C44 -4.0(13) 3_665 3_665
C34 C41 C48 C44 -145.5(8) . 3_665
C45 C41 C48 C32 138.8(8) 3_665 .
C34 C41 C48 C32 -2.7(8) . .
