#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:06:25 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178835 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/89/4108901.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_4108901
loop_
_publ_author_name
'Robert D. Kennedy'
'Alexander L. Ayzner'
'Darcy D. Wanger'
'Christopher T Day'
'Merissa Halim'
'Saeed I. Khan'
'Sarah H. Tolbert'
'Benjamin J. Schwartz'
'Yves Rubin'
_publ_section_title
;
 Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic
 Devices
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17290
_journal_page_last               17292
_journal_paper_doi               10.1021/ja807627u
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C95 H34, C S2'
_chemical_formula_sum            'C96 H34 S2'
_chemical_formula_weight         1251.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.311(5)
_cell_length_b                   17.969(4)
_cell_length_c                   17.344(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      3.95
_cell_volume                     5707(3)
_computing_cell_refinement       'Bruker SMART APEX11'
_computing_data_collection       'Bruker SMART APEX11'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69360
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.073
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7858
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+5.8961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                5934
_reflns_number_total             7858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807627u_si_007.cif
_cod_data_source_block           yr2008sa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value '?"' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4108901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_group
S1 S 0.17303(11) 0.2500 0.30202(10) 0.0832(6) Uani 0.80 2 d SPD 1
S2 S 0.31205(14) 0.1550(2) 0.29953(18) 0.0939(12) Uani 0.40 1 d PD 1
C52 C 0.2485(2) 0.2118(4) 0.2935(5) 0.0595(19) Uiso 0.40 1 d PD 1
S3 S 0.3665(3) 0.2500 0.1603(3) 0.0531(12) Uiso 0.20 2 d SPD 2
S4 S 0.3333(7) 0.1331(6) 0.2946(6) 0.066(3) Uiso 0.10 1 d PD 2
C53 C 0.347(3) 0.195(3) 0.230(2) 0.118(18) Uiso 0.10 1 d PD 2
C1 C 0.18571(11) 0.11012(10) -0.00948(10) 0.0201(4) Uani 1 1 d . .
C2 C 0.18200(11) 0.18586(10) 0.02771(10) 0.0206(4) Uani 1 1 d . .
C3 C 0.12938(12) 0.20846(11) 0.08374(12) 0.0273(4) Uani 1 1 d . .
C4 C 0.06075(10) 0.16251(10) 0.09972(10) 0.0201(4) Uani 1 1 d . .
C5 C 0.05165(11) 0.10506(10) 0.03434(10) 0.0224(4) Uani 1 1 d . .
C6 C 0.10654(11) 0.08129(10) -0.01319(10) 0.0219(4) Uani 1 1 d . .
C7 C 0.08946(11) 0.05914(10) -0.09105(10) 0.0225(4) Uani 1 1 d . .
C8 C 0.01770(12) 0.05729(10) -0.11772(11) 0.0252(4) Uani 1 1 d . .
C9 C -0.02220(11) 0.10714(11) 0.00613(11) 0.0245(4) Uani 1 1 d . .
C10 C -0.05785(11) 0.17232(12) 0.03711(11) 0.0248(4) Uani 1 1 d . .
C11 C -0.00639(10) 0.21199(11) 0.08480(10) 0.0220(4) Uani 1 1 d . .
C12 C -0.11007(11) 0.20998(12) -0.00652(11) 0.0275(4) Uani 1 1 d . .
C13 C -0.12779(11) 0.18443(13) -0.08397(12) 0.0297(5) Uani 1 1 d . .
C14 C -0.13871(15) 0.2500 -0.13182(17) 0.0304(6) Uani 1 2 d S .
C15 C -0.11404(15) 0.2500 -0.20785(17) 0.0300(6) Uani 1 2 d S .
C16 C -0.07796(11) 0.18461(13) -0.23912(11) 0.0281(4) Uani 1 1 d . .
C17 C -0.06770(11) 0.12191(12) -0.19315(11) 0.0281(4) Uani 1 1 d . .
C18 C -0.09326(11) 0.12208(13) -0.11362(11) 0.0287(4) Uani 1 1 d . .
C19 C -0.03990(11) 0.08201(11) -0.06775(11) 0.0264(4) Uani 1 1 d . .
C20 C 0.00078(11) 0.08197(11) -0.19559(11) 0.0259(4) Uani 1 1 d . .
C21 C 0.05670(11) 0.10577(10) -0.24402(11) 0.0231(4) Uani 1 1 d . .
C22 C 0.04601(11) 0.17103(11) -0.29201(10) 0.0229(4) Uani 1 1 d . .
C23 C -0.01996(11) 0.20965(11) -0.28973(10) 0.0248(4) Uani 1 1 d . .
C24 C 0.11453(10) 0.21121(10) -0.29454(10) 0.0205(4) Uani 1 1 d . .
C25 C 0.16738(10) 0.17097(10) -0.24768(10) 0.0196(3) Uani 1 1 d . .
C26 C 0.14753(11) 0.08418(10) -0.14133(10) 0.0211(4) Uani 1 1 d . .
C27 C 0.20118(10) 0.12264(10) -0.09608(10) 0.0199(3) Uani 1 1 d . .
C28 C 0.23553(10) 0.18408(10) -0.12556(10) 0.0181(3) Uani 1 1 d . .
C29 C 0.13174(11) 0.10637(10) -0.21688(10) 0.0213(4) Uani 1 1 d . .
C30 C 0.21680(10) 0.20961(10) -0.20179(10) 0.0183(3) Uani 1 1 d . .
C31 C 0.26156(14) 0.2500 -0.07631(14) 0.0175(5) Uani 1 2 d S .
C32 C 0.21570(14) 0.2500 -0.00381(15) 0.0199(5) Uani 1 2 d S .
C33 C 0.06205(11) 0.12675(11) 0.18010(10) 0.0237(4) Uani 1 1 d . .
C34 C 0.01127(14) 0.14560(15) 0.23634(12) 0.0375(5) Uani 1 1 d . .
H34 H -0.0271 0.1795 0.2250 0.045 Uiso 1 1 calc R .
C35 C 0.01723(16) 0.11409(17) 0.31011(13) 0.0469(6) Uani 1 1 d . .
H35 H -0.0173 0.1267 0.3488 0.056 Uiso 1 1 calc R .
C36 C 0.07293(16) 0.06481(15) 0.32693(13) 0.0432(6) Uani 1 1 d . .
H36 H 0.0765 0.0444 0.3773 0.052 Uiso 1 1 calc R .
C37 C 0.12387(13) 0.04457(12) 0.27107(12) 0.0333(5) Uani 1 1 d . .
C38 C 0.11693(12) 0.07559(11) 0.19756(11) 0.0266(4) Uani 1 1 d . .
H38 H 0.1505 0.0615 0.1584 0.032 Uiso 1 1 calc R .
C39 C 0.18505(16) -0.00800(15) 0.28931(15) 0.0464(6) Uani 1 1 d . .
H39A H 0.2226 0.0181 0.3192 0.070 Uiso 1 1 calc R .
H39B H 0.2064 -0.0266 0.2412 0.070 Uiso 1 1 calc R .
H39C H 0.1662 -0.0499 0.3195 0.070 Uiso 1 1 calc R .
C40 C 0.23976(11) 0.05532(10) 0.02717(10) 0.0221(4) Uani 1 1 d . .
C41 C 0.28563(13) 0.07692(12) 0.08686(12) 0.0314(5) Uani 1 1 d . .
H41 H 0.2830 0.1262 0.1066 0.038 Uiso 1 1 calc R .
C42 C 0.33547(14) 0.02660(14) 0.11784(13) 0.0380(5) Uani 1 1 d . .
H42 H 0.3663 0.0412 0.1592 0.046 Uiso 1 1 calc R .
C43 C 0.33993(13) -0.04483(13) 0.08810(13) 0.0353(5) Uani 1 1 d . .
H43 H 0.3745 -0.0787 0.1090 0.042 Uiso 1 1 calc R .
C44 C 0.29468(12) -0.06792(11) 0.02824(12) 0.0288(4) Uani 1 1 d . .
C45 C 0.24422(11) -0.01747(10) -0.00101(11) 0.0241(4) Uani 1 1 d . .
H45 H 0.2121 -0.0328 -0.0410 0.029 Uiso 1 1 calc R .
C46 C 0.30065(14) -0.14545(12) -0.00415(16) 0.0396(5) Uani 1 1 d . .
H46A H 0.2576 -0.1562 -0.0359 0.059 Uiso 1 1 calc R .
H46B H 0.3035 -0.1814 0.0383 0.059 Uiso 1 1 calc R .
H46C H 0.3448 -0.1492 -0.0359 0.059 Uiso 1 1 calc R .
C47 C 0.34337(14) 0.2500 -0.05732(14) 0.0207(5) Uani 1 2 d S .
C48 C 0.38011(11) 0.18282(12) -0.04612(11) 0.0267(4) Uani 1 1 d . .
H48 H 0.3554 0.1371 -0.0546 0.032 Uiso 1 1 calc R .
C49 C 0.45313(12) 0.18246(16) -0.02252(13) 0.0375(6) Uani 1 1 d . .
C50 C 0.48862(17) 0.2500 -0.00985(18) 0.0415(9) Uani 1 2 d S .
H50 H 0.5378 0.2500 0.0077 0.050 Uiso 1 2 calc SR .
C51 C 0.4871(2) 0.1013(3) -0.0191(2) 0.0333(10) Uani 0.50 1 d P .
H51A H 0.4931 0.0821 -0.0716 0.050 Uiso 0.50 1 calc PR .
H51B H 0.4544 0.0684 0.0099 0.050 Uiso 0.50 1 calc PR .
H51C H 0.5348 0.1032 0.0065 0.050 Uiso 0.50 1 calc PR .
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
C52 C52 S2 131.1(3) 7_565 .
S1 C52 S2 162.5(5) . .
C53 S3 C53 76(4) 7_565 .
S4 C53 S3 174(4) . .
S4 C53 C53 134(2) . 7_565
C2 C1 C40 115.55(15) . .
C2 C1 C6 106.20(15) . .
C40 C1 C6 114.10(15) . .
C2 C1 C27 107.02(14) . .
C40 C1 C27 112.21(15) . .
C6 C1 C27 100.43(14) . .
C32 C2 C3 108.98(16) . .
C32 C2 C1 123.33(17) . .
C3 C2 C1 125.35(17) . .
C2 C3 C3 106.53(10) . 7_565
C2 C3 C4 121.64(17) . .
C3 C3 C4 122.69(10) 7_565 .
C3 C4 C33 112.20(16) . .
C3 C4 C11 108.30(15) . .
C33 C4 C11 114.00(15) . .
C3 C4 C5 108.48(15) . .
C33 C4 C5 112.90(15) . .
C11 C4 C5 100.18(15) . .
C6 C5 C9 119.59(17) . .
C6 C5 C4 124.92(17) . .
C9 C5 C4 109.52(16) . .
C5 C6 C7 119.40(18) . .
C5 C6 C1 124.13(16) . .
C7 C6 C1 109.63(16) . .
C8 C7 C6 121.46(18) . .
C8 C7 C26 120.02(17) . .
C6 C7 C26 108.61(17) . .
C7 C8 C19 119.01(17) . .
C7 C8 C20 120.12(18) . .
C19 C8 C20 108.03(18) . .
C19 C9 C5 121.45(18) . .
C19 C9 C10 119.90(19) . .
C5 C9 C10 108.62(17) . .
C12 C10 C11 121.28(19) . .
C12 C10 C9 120.10(18) . .
C11 C10 C9 108.59(17) . .
C11 C11 C10 119.62(12) 7_565 .
C11 C11 C4 125.29(10) 7_565 .
C10 C11 C4 109.43(17) . .
C10 C12 C12 119.03(12) . 7_565
C10 C12 C13 120.0(2) . .
C12 C12 C13 108.37(13) 7_565 .
C18 C13 C14 120.4(2) . .
C18 C13 C12 119.7(2) . .
C14 C13 C12 107.6(2) . .
C15 C14 C13 119.67(15) . 7_565
C15 C14 C13 119.67(15) . .
C13 C14 C13 108.1(3) 7_565 .
C14 C15 C16 120.04(15) . .
C14 C15 C16 120.04(15) . 7_565
C16 C15 C16 107.9(3) . 7_565
C17 C16 C23 119.93(19) . .
C17 C16 C15 120.11(19) . .
C23 C16 C15 107.95(19) . .
C16 C17 C20 120.12(18) . .
C16 C17 C18 119.8(2) . .
C20 C17 C18 107.91(18) . .
C13 C18 C19 120.33(18) . .
C13 C18 C17 120.0(2) . .
C19 C18 C17 107.57(19) . .
C9 C19 C8 118.91(19) . .
C9 C19 C18 119.9(2) . .
C8 C19 C18 108.49(17) . .
C21 C20 C17 120.23(19) . .
C21 C20 C8 119.81(18) . .
C17 C20 C8 108.00(17) . .
C20 C21 C22 119.68(19) . .
C20 C21 C29 120.19(17) . .
C22 C21 C29 107.91(16) . .
C23 C22 C24 120.24(18) . .
C23 C22 C21 120.20(17) . .
C24 C22 C21 107.65(16) . .
C22 C23 C16 119.84(18) . .
C22 C23 C23 119.86(11) . 7_565
C16 C23 C23 108.09(12) . 7_565
C24 C24 C22 119.90(11) 7_565 .
C24 C24 C25 119.78(10) 7_565 .
C22 C24 C25 108.14(16) . .
C30 C25 C29 119.13(16) . .
C30 C25 C24 120.26(16) . .
C29 C25 C24 107.90(16) . .
C29 C26 C27 121.08(17) . .
C29 C26 C7 120.06(18) . .
C27 C26 C7 108.86(16) . .
C28 C27 C26 119.90(16) . .
C28 C27 C1 124.37(16) . .
C26 C27 C1 109.63(16) . .
C27 C28 C30 119.34(16) . .
C27 C28 C31 123.81(16) . .
C30 C28 C31 109.79(15) . .
C26 C29 C25 119.01(17) . .
C26 C29 C21 119.78(17) . .
C25 C29 C21 108.40(16) . .
C25 C30 C28 121.40(16) . .
C25 C30 C30 119.95(10) . 7_565
C28 C30 C30 108.57(10) . 7_565
C32 C31 C47 111.3(2) . .
C32 C31 C28 106.86(14) . .
C47 C31 C28 114.99(14) . .
C32 C31 C28 106.86(14) . 7_565
C47 C31 C28 114.99(14) . 7_565
C28 C31 C28 100.90(19) . 7_565
C2 C32 C2 108.8(2) . 7_565
C2 C32 C31 124.25(12) . .
C2 C32 C31 124.25(12) 7_565 .
C34 C33 C38 119.36(18) . .
C34 C33 C4 121.67(19) . .
C38 C33 C4 118.95(17) . .
C33 C34 C35 119.3(2) . .
C33 C34 H34 120.3 . .
C35 C34 H34 120.3 . .
C36 C35 C34 120.6(2) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C35 C36 C37 121.0(2) . .
C35 C36 H36 119.5 . .
C37 C36 H36 119.5 . .
C36 C37 C38 118.0(2) . .
C36 C37 C39 121.2(2) . .
C38 C37 C39 120.8(2) . .
C33 C38 C37 121.8(2) . .
C33 C38 H38 119.1 . .
C37 C38 H38 119.1 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 119.12(18) . .
C41 C40 C1 121.32(17) . .
C45 C40 C1 119.55(17) . .
C40 C41 C42 120.2(2) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C43 C42 C41 119.8(2) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 121.2(2) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C45 C44 C43 118.3(2) . .
C45 C44 C46 121.0(2) . .
C43 C44 C46 120.7(2) . .
C44 C45 C40 121.41(19) . .
C44 C45 H45 119.3 . .
C40 C45 H45 119.3 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C48 C47 C48 119.8(3) . 7_565
C48 C47 C31 120.05(13) . .
C48 C47 C31 120.05(13) 7_565 .
C47 C48 C49 120.4(2) . .
C47 C48 H48 119.8 . .
C49 C48 H48 119.8 . .
C50 C49 C48 119.2(2) . .
C50 C49 C51 127.7(2) . .
C48 C49 C51 113.0(3) . .
C49 C50 C49 121.1(3) . 7_565
C49 C50 H50 119.5 . .
C49 C50 H50 119.5 7_565 .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C52 1.5499(11) .
S1 C52 1.5499(11) 7_565
S2 C52 1.5509(11) .
S3 C53 1.6004(11) 7_565
S3 C53 1.6004(11) .
S4 C53 1.6004(11) .
C1 C2 1.508(2) .
C1 C40 1.534(3) .
C1 C6 1.541(3) .
C1 C27 1.545(2) .
C2 C32 1.417(2) .
C2 C3 1.427(3) .
C3 C3 1.493(4) 7_565
C3 C4 1.529(3) .
C4 C33 1.535(2) .
C4 C11 1.539(3) .
C4 C5 1.542(3) .
C5 C6 1.368(3) .
C5 C9 1.439(3) .
C6 C7 1.442(3) .
C7 C8 1.393(3) .
C7 C26 1.447(3) .
C8 C19 1.436(3) .
C8 C20 1.455(3) .
C9 C19 1.397(3) .
C9 C10 1.445(3) .
C10 C12 1.395(3) .
C10 C11 1.442(3) .
C11 C11 1.366(4) 7_565
C12 C12 1.438(4) 7_565
C12 C13 1.456(3) .
C13 C18 1.386(3) .
C13 C14 1.455(3) .
C14 C15 1.394(4) .
C14 C13 1.455(3) 7_565
C15 C16 1.453(3) .
C15 C16 1.453(3) 7_565
C16 C17 1.393(3) .
C16 C23 1.449(3) .
C17 C20 1.445(3) .
C17 C18 1.457(3) .
C18 C19 1.451(3) .
C20 C21 1.392(3) .
C21 C22 1.451(3) .
C21 C29 1.452(3) .
C22 C23 1.394(3) .
C22 C24 1.448(3) .
C23 C23 1.450(4) 7_565
C24 C24 1.394(4) 7_565
C24 C25 1.456(3) .
C25 C30 1.391(3) .
C25 C29 1.435(3) .
C26 C29 1.400(3) .
C26 C27 1.435(3) .
C27 C28 1.370(3) .
C28 C30 1.441(2) .
C28 C31 1.536(2) .
C30 C30 1.452(3) 7_565
C31 C32 1.512(3) .
C31 C47 1.534(4) .
C31 C28 1.536(2) 7_565
C32 C2 1.417(2) 7_565
C33 C34 1.389(3) .
C33 C38 1.395(3) .
C34 C35 1.403(3) .
C34 H34 0.9500 .
C35 C36 1.382(4) .
C35 H35 0.9500 .
C36 C37 1.393(4) .
C36 H36 0.9500 .
C37 C38 1.397(3) .
C37 C39 1.499(4) .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.388(3) .
C40 C45 1.399(3) .
C41 C42 1.392(3) .
C41 H41 0.9500 .
C42 C43 1.386(3) .
C42 H42 0.9500 .
C43 C44 1.392(3) .
C43 H43 0.9500 .
C44 C45 1.390(3) .
C44 C46 1.506(3) .
C45 H45 0.9500 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.396(2) .
C47 C48 1.396(2) 7_565
C48 C49 1.398(3) .
C48 H48 0.9500 .
C49 C50 1.394(3) .
C49 C51 1.587(5) .
C50 C49 1.394(3) 7_565
C50 H50 0.9500 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
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
C40 C1 C2 C32 102.6(2) . .
C6 C1 C2 C32 -129.8(2) . .
C27 C1 C2 C32 -23.2(3) . .
C40 C1 C2 C3 -96.8(2) . .
C6 C1 C2 C3 30.9(2) . .
C27 C1 C2 C3 137.48(19) . .
C32 C2 C3 C3 2.27(18) . 7_565
C1 C2 C3 C3 -160.72(15) . 7_565
C32 C2 C3 C4 149.9(2) . .
C1 C2 C3 C4 -13.1(3) . .
C2 C3 C4 C33 111.6(2) . .
C3 C3 C4 C33 -105.97(14) 7_565 .
C2 C3 C4 C11 -121.67(19) . .
C3 C3 C4 C11 20.74(17) 7_565 .
C2 C3 C4 C5 -13.8(2) . .
C3 C3 C4 C5 128.61(11) 7_565 .
C3 C4 C5 C6 21.0(2) . .
C33 C4 C5 C6 -104.0(2) . .
C11 C4 C5 C6 134.40(18) . .
C3 C4 C5 C9 -131.39(16) . .
C33 C4 C5 C9 103.60(18) . .
C11 C4 C5 C9 -18.03(18) . .
C9 C5 C6 C7 0.4(3) . .
C4 C5 C6 C7 -149.49(17) . .
C9 C5 C6 C1 148.36(17) . .
C4 C5 C6 C1 -1.5(3) . .
C2 C1 C6 C5 -23.5(2) . .
C40 C1 C6 C5 105.0(2) . .
C27 C1 C6 C5 -134.77(18) . .
C2 C1 C6 C7 127.15(16) . .
C40 C1 C6 C7 -104.38(17) . .
C27 C1 C6 C7 15.84(18) . .
C5 C6 C7 C8 -3.8(3) . .
C1 C6 C7 C8 -155.96(17) . .
C5 C6 C7 C26 141.83(17) . .
C1 C6 C7 C26 -10.4(2) . .
C6 C7 C8 C19 3.5(3) . .
C26 C7 C8 C19 -138.25(18) . .
C6 C7 C8 C20 140.51(19) . .
C26 C7 C8 C20 -1.3(3) . .
C6 C5 C9 C19 3.1(3) . .
C4 C5 C9 C19 157.25(17) . .
C6 C5 C9 C10 -142.25(17) . .
C4 C5 C9 C10 11.9(2) . .
C19 C9 C10 C12 0.2(3) . .
C5 C9 C10 C12 146.22(18) . .
C19 C9 C10 C11 -145.67(18) . .
C5 C9 C10 C11 0.3(2) . .
C12 C10 C11 C11 -3.0(2) . 7_565
C9 C10 C11 C11 142.44(11) . 7_565
C12 C10 C11 C4 -157.85(17) . .
C9 C10 C11 C4 -12.4(2) . .
C3 C4 C11 C11 -21.41(17) . 7_565
C33 C4 C11 C11 104.25(14) . 7_565
C5 C4 C11 C11 -134.90(10) . 7_565
C3 C4 C11 C10 131.69(16) . .
C33 C4 C11 C10 -102.65(17) . .
C5 C4 C11 C10 18.20(18) . .
C11 C10 C12 C12 3.0(2) . 7_565
C9 C10 C12 C12 -138.60(14) . 7_565
C11 C10 C12 C13 140.45(19) . .
C9 C10 C12 C13 -1.1(3) . .
C10 C12 C13 C18 0.8(3) . .
C12 C12 C13 C18 142.33(16) 7_565 .
C10 C12 C13 C14 -141.5(2) . .
C12 C12 C13 C14 0.01(18) 7_565 .
C18 C13 C14 C15 -0.2(3) . .
C12 C13 C14 C15 141.8(2) . .
C18 C13 C14 C13 -142.04(17) . 7_565
C12 C13 C14 C13 0.0(3) . 7_565
C13 C14 C15 C16 137.8(2) 7_565 .
C13 C14 C15 C16 0.3(4) . .
C13 C14 C15 C16 -0.3(4) 7_565 7_565
C13 C14 C15 C16 -137.8(2) . 7_565
C14 C15 C16 C17 -0.2(3) . .
C16 C15 C16 C17 142.39(17) 7_565 .
C14 C15 C16 C23 -142.8(2) . .
C16 C15 C16 C23 -0.2(3) 7_565 .
C23 C16 C17 C20 0.3(3) . .
C15 C16 C17 C20 -137.9(2) . .
C23 C16 C17 C18 138.16(19) . .
C15 C16 C17 C18 0.0(3) . .
C14 C13 C18 C19 137.8(2) . .
C12 C13 C18 C19 0.3(3) . .
C14 C13 C18 C17 0.0(3) . .
C12 C13 C18 C17 -137.5(2) . .
C16 C17 C18 C13 0.1(3) . .
C20 C17 C18 C13 142.59(19) . .
C16 C17 C18 C19 -142.45(19) . .
C20 C17 C18 C19 0.0(2) . .
C5 C9 C19 C8 -3.3(3) . .
C10 C9 C19 C8 138.30(19) . .
C5 C9 C19 C18 -140.67(19) . .
C10 C9 C19 C18 0.9(3) . .
C7 C8 C19 C9 0.0(3) . .
C20 C8 C19 C9 -141.65(18) . .
C7 C8 C19 C18 141.74(18) . .
C20 C8 C19 C18 0.1(2) . .
C13 C18 C19 C9 -1.2(3) . .
C17 C18 C19 C9 141.24(18) . .
C13 C18 C19 C8 -142.50(19) . .
C17 C18 C19 C8 -0.1(2) . .
C16 C17 C20 C21 -0.2(3) . .
C18 C17 C20 C21 -142.52(18) . .
C16 C17 C20 C8 142.38(18) . .
C18 C17 C20 C8 0.1(2) . .
C7 C8 C20 C21 1.5(3) . .
C19 C8 C20 C21 142.65(19) . .
C7 C8 C20 C17 -141.23(18) . .
C19 C8 C20 C17 -0.1(2) . .
C17 C20 C21 C22 0.1(3) . .
C8 C20 C21 C22 -138.12(19) . .
C17 C20 C21 C29 137.93(19) . .
C8 C20 C21 C29 -0.3(3) . .
C20 C21 C22 C23 -0.1(3) . .
C29 C21 C22 C23 -142.50(17) . .
C20 C21 C22 C24 142.72(17) . .
C29 C21 C22 C24 0.3(2) . .
C24 C22 C23 C16 -138.04(18) . .
C21 C22 C23 C16 0.1(3) . .
C24 C22 C23 C23 -0.1(2) . 7_565
C21 C22 C23 C23 138.06(13) . 7_565
C17 C16 C23 C22 -0.2(3) . .
C15 C16 C23 C22 142.4(2) . .
C17 C16 C23 C23 -142.54(15) . 7_565
C15 C16 C23 C23 0.12(17) . 7_565
C23 C22 C24 C24 0.1(2) . 7_565
C21 C22 C24 C24 -142.67(11) . 7_565
C23 C22 C24 C25 142.43(17) . .
C21 C22 C24 C25 -0.4(2) . .
C24 C24 C25 C30 1.3(2) 7_565 .
C22 C24 C25 C30 -141.05(17) . .
C24 C24 C25 C29 142.64(10) 7_565 .
C22 C24 C25 C29 0.28(19) . .
C8 C7 C26 C29 -0.2(3) . .
C6 C7 C26 C29 -146.36(17) . .
C8 C7 C26 C27 145.72(17) . .
C6 C7 C26 C27 -0.5(2) . .
C29 C26 C27 C28 2.9(3) . .
C7 C26 C27 C28 -142.63(17) . .
C29 C26 C27 C1 156.57(17) . .
C7 C26 C27 C1 11.1(2) . .
C2 C1 C27 C28 25.5(2) . .
C40 C1 C27 C28 -102.3(2) . .
C6 C1 C27 C28 136.14(18) . .
C2 C1 C27 C26 -126.82(16) . .
C40 C1 C27 C26 105.44(18) . .
C6 C1 C27 C26 -16.14(18) . .
C26 C27 C28 C30 0.4(3) . .
C1 C27 C28 C30 -149.22(17) . .
C26 C27 C28 C31 147.97(18) . .
C1 C27 C28 C31 -1.7(3) . .
C27 C26 C29 C25 -3.2(3) . .
C7 C26 C29 C25 138.54(18) . .
C27 C26 C29 C21 -140.32(18) . .
C7 C26 C29 C21 1.4(3) . .
C30 C25 C29 C26 0.2(3) . .
C24 C25 C29 C26 -141.60(17) . .
C30 C25 C29 C21 141.76(17) . .
C24 C25 C29 C21 -0.08(19) . .
C20 C21 C29 C26 -1.1(3) . .
C22 C21 C29 C26 141.03(17) . .
C20 C21 C29 C25 -142.32(18) . .
C22 C21 C29 C25 -0.1(2) . .
C29 C25 C30 C28 3.1(3) . .
C24 C25 C30 C28 140.15(17) . .
C29 C25 C30 C30 -138.41(13) . 7_565
C24 C25 C30 C30 -1.3(2) . 7_565
C27 C28 C30 C25 -3.4(3) . .
C31 C28 C30 C25 -155.12(17) . .
C27 C28 C30 C30 141.87(14) . 7_565
C31 C28 C30 C30 -9.84(16) . 7_565
C27 C28 C31 C32 -23.9(2) . .
C30 C28 C31 C32 126.26(17) . .
C27 C28 C31 C47 100.2(2) . .
C30 C28 C31 C47 -109.63(18) . .
C27 C28 C31 C28 -135.45(15) . 7_565
C30 C28 C31 C28 14.7(2) . 7_565
C3 C2 C32 C2 -3.7(3) . 7_565
C1 C2 C32 C2 159.66(13) . 7_565
C3 C2 C32 C31 -165.9(2) . .
C1 C2 C32 C31 -2.4(4) . .
C47 C31 C32 C2 -100.3(2) . .
C28 C31 C32 C2 26.0(3) . .
C28 C31 C32 C2 133.4(2) 7_565 .
C47 C31 C32 C2 100.3(2) . 7_565
C28 C31 C32 C2 -133.4(2) . 7_565
C28 C31 C32 C2 -26.0(3) 7_565 7_565
C3 C4 C33 C34 116.1(2) . .
C11 C4 C33 C34 -7.4(3) . .
C5 C4 C33 C34 -120.9(2) . .
C3 C4 C33 C38 -62.1(2) . .
C11 C4 C33 C38 174.37(17) . .
C5 C4 C33 C38 60.9(2) . .
C38 C33 C34 C35 1.5(3) . .
C4 C33 C34 C35 -176.7(2) . .
C33 C34 C35 C36 0.0(4) . .
C34 C35 C36 C37 -0.7(4) . .
C35 C36 C37 C38 0.0(4) . .
C35 C36 C37 C39 179.1(3) . .
C34 C33 C38 C37 -2.3(3) . .
C4 C33 C38 C37 175.98(18) . .
C36 C37 C38 C33 1.5(3) . .
C39 C37 C38 C33 -177.6(2) . .
C2 C1 C40 C41 -4.6(3) . .
C6 C1 C40 C41 -128.2(2) . .
C27 C1 C40 C41 118.4(2) . .
C2 C1 C40 C45 176.76(17) . .
C6 C1 C40 C45 53.2(2) . .
C27 C1 C40 C45 -60.2(2) . .
C45 C40 C41 C42 0.2(3) . .
C1 C40 C41 C42 -178.4(2) . .
C40 C41 C42 C43 1.0(4) . .
C41 C42 C43 C44 -0.9(4) . .
C42 C43 C44 C45 -0.4(3) . .
C42 C43 C44 C46 179.3(2) . .
C43 C44 C45 C40 1.6(3) . .
C46 C44 C45 C40 -178.1(2) . .
C41 C40 C45 C44 -1.5(3) . .
C1 C40 C45 C44 177.11(18) . .
C32 C31 C47 C48 87.8(2) . .
C28 C31 C47 C48 -33.9(3) . .
C28 C31 C47 C48 -150.44(19) 7_565 .
C32 C31 C47 C48 -87.8(2) . 7_565
C28 C31 C47 C48 150.44(19) . 7_565
C28 C31 C47 C48 33.9(3) 7_565 7_565
C48 C47 C48 C49 1.1(4) 7_565 .
C31 C47 C48 C49 -174.7(2) . .
C47 C48 C49 C50 0.4(3) . .
C47 C48 C49 C51 -175.6(2) . .
C48 C49 C50 C49 -1.9(4) . 7_565
C51 C49 C50 C49 173.4(2) . 7_565
