#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104940.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_7104940
loop_
_publ_author_name
'Kobayashi, Junji'
'Domoto, Yuya'
'Kawashima, Takayuki'
_publ_section_title
;
 Inclusion of C60 into the hexagonal columnar space formed by intra-
 and intermolecular CH...pi interactions.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6186
_journal_page_last               6188
_journal_paper_doi               10.1039/b909881j
_journal_year                    2009
_chemical_formula_sum            'C127 H52 O3'
_chemical_formula_weight         1625.69
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   15.1037(10)
_cell_length_b                   15.1037(10)
_cell_length_c                   19.399(2)
_cell_measurement_reflns_used    2310
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0402
_cell_volume                     3832.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24811
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.11
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998) Private communication
;
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         2310
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0971P)²+2.4940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                2102
_reflns_number_total             2310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909881j.txt
_cod_data_source_block           antchc60
_cod_database_code               7104940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, x, z+1/2'
'y, -x+y, 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 0.6667 0.3333 0.8704(4) 0.0199(14) Uani 1 3 d S . .
H1 H 0.6667 0.3333 0.9219 0.024 Uiso 1 3 calc SR . .
C2 C 0.5810(3) 0.2292(3) 0.8477(3) 0.0183(8) Uani 1 1 d . . .
C3 C 0.5855(3) 0.1831(3) 0.7864(3) 0.0205(8) Uani 1 1 d . . .
H2 H 0.6442 0.2180 0.7579 0.025 Uiso 1 1 calc R . .
C4 C 0.5068(3) 0.0878(3) 0.7659(3) 0.0197(8) Uani 1 1 d . . .
C5 C 0.4236(3) 0.0362(3) 0.8094(3) 0.0243(9) Uani 1 1 d . . .
H3 H 0.3704 -0.0299 0.7966 0.029 Uiso 1 1 calc R . .
C6 C 0.4157(3) 0.0780(3) 0.8712(3) 0.0226(9) Uani 1 1 d . . .
C7 C 0.4936(3) 0.1761(3) 0.8886(3) 0.0207(8) Uani 1 1 d . . .
O1 O 0.4873(2) 0.2200(2) 0.9501(3) 0.0266(7) Uani 1 1 d . . .
C8 C 0.4268(4) 0.2687(4) 0.9450(3) 0.0351(11) Uani 1 1 d . . .
H4 H 0.4575 0.3242 0.9112 0.053 Uiso 1 1 calc R . .
H5 H 0.4241 0.2966 0.9901 0.053 Uiso 1 1 calc R . .
H6 H 0.3573 0.2185 0.9304 0.053 Uiso 1 1 calc R . .
C9 C 0.3251(3) 0.0183(3) 0.9187(3) 0.0309(10) Uani 1 1 d . . .
H7 H 0.2754 0.0412 0.9121 0.046 Uiso 1 1 calc R . .
H8 H 0.3485 0.0299 0.9667 0.046 Uiso 1 1 calc R . .
H9 H 0.2929 -0.0548 0.9081 0.046 Uiso 1 1 calc R . .
C10 C 0.5107(3) 0.0403(3) 0.6992(3) 0.0215(8) Uani 1 1 d . . .
C11 C 0.5079(3) 0.0839(3) 0.6361(3) 0.0236(9) Uani 1 1 d . . .
C12 C 0.5064(3) 0.1781(3) 0.6312(3) 0.0270(9) Uani 1 1 d . . .
H10 H 0.5075 0.2129 0.6723 0.032 Uiso 1 1 calc R . .
C13 C 0.5033(3) 0.2185(3) 0.5694(3) 0.0317(10) Uani 1 1 d . . .
H11 H 0.5018 0.2805 0.5678 0.038 Uiso 1 1 calc R . .
C14 C 0.5025(4) 0.1687(4) 0.5068(3) 0.0393(12) Uani 1 1 d . . .
H12 H 0.5019 0.1982 0.4637 0.047 Uiso 1 1 calc R . .
C15 C 0.5026(4) 0.0796(4) 0.5089(3) 0.0353(11) Uani 1 1 d . . .
H13 H 0.5017 0.0469 0.4668 0.042 Uiso 1 1 calc R . .
C16 C 0.5040(3) 0.0329(3) 0.5724(3) 0.0277(9) Uani 1 1 d . . .
C17 C 0.4992(3) -0.0620(3) 0.5749(3) 0.0294(10) Uani 1 1 d . . .
H14 H 0.4946 -0.0968 0.5330 0.035 Uiso 1 1 calc R . .
C18 C 0.5012(3) -0.1063(3) 0.6370(3) 0.0275(9) Uani 1 1 d . . .
C19 C 0.4920(3) -0.2054(3) 0.6397(4) 0.0345(11) Uani 1 1 d . . .
H15 H 0.4838 -0.2419 0.5981 0.041 Uiso 1 1 calc R . .
C20 C 0.4946(3) -0.2480(3) 0.7006(4) 0.0389(12) Uani 1 1 d . . .
H16 H 0.4875 -0.3141 0.7012 0.047 Uiso 1 1 calc R . .
C21 C 0.5079(3) -0.1950(3) 0.7629(4) 0.0350(11) Uani 1 1 d . . .
H17 H 0.5113 -0.2248 0.8052 0.042 Uiso 1 1 calc R . .
C22 C 0.5158(3) -0.1004(3) 0.7628(3) 0.0290(9) Uani 1 1 d . . .
H18 H 0.5252 -0.0654 0.8052 0.035 Uiso 1 1 calc R . .
C23 C 0.5101(3) -0.0536(3) 0.7002(3) 0.0237(9) Uani 1 1 d . . .
C24 C 0.1521(4) 0.2650(4) 0.6511(5) 0.110(4) Uani 1 1 d GD . .
C25 C 0.1544(6) 0.2284(6) 0.5807(4) 0.185(10) Uani 1 1 d GD . .
C26 C 0.2206(6) 0.1823(6) 0.5819(4) 0.157(7) Uani 1 1 d GD . .
C27 C 0.2594(4) 0.1903(4) 0.6530(5) 0.111(5) Uani 1 1 d GD . .
C28 C 0.2171(4) 0.2415(4) 0.6957(4) 0.096(4) Uani 1 1 d GD . .
C29 C 0.2667(5) 0.1146(3) 0.6803(4) 0.097(4) Uani 1 1 d D . .
C30 C 0.2325(6) 0.0788(6) 0.7514(3) 0.142(7) Uani 1 1 d D . .
C31 C 0.1846(7) -0.0339(7) 0.7517(4) 0.180(10) Uani 1 1 d D . .
C32 C 0.1889(5) -0.0677(4) 0.6809(4) 0.116(5) Uani 1 1 d D . .
C33 C 0.2419(5) 0.0246(4) 0.6370(3) 0.110(5) Uani 1 1 d D . .
C34 C 0.1859(7) 0.2112(6) 0.7591(4) 0.130(5) Uani 1 1 d D . .
C35 C 0.1962(7) 0.1264(7) 0.7885(4) 0.149(7) Uani 1 1 d D . .
C36 C 0.1056(10) 0.0604(14) 0.8312(4) 0.151(8) Uani 1 1 d D . .
C37 C 0.067(2) -0.0393(17) 0.8315(5) 0.188(12) Uani 1 1 d D . .
C38 C 0.1042(8) -0.0951(11) 0.7889(6) 0.165(7) Uani 1 1 d D . .
C39 C 0.2126(8) 0.0294(10) 0.5739(4) 0.128(5) Uani 1 1 d D . .
C40 C 0.1918(10) 0.1046(7) 0.5396(5) 0.266(17) Uani 1 1 d D . .
C41 C 0.1294(9) -0.0713(12) 0.5507(7) 0.227(14) Uani 1 1 d D . .
C42 C 0.0654(15) -0.0472(11) 0.5056(5) 0.225(15) Uani 1 1 d D . .
C43 C -0.0348(15) -0.1029(11) 0.5028(6) 0.213(14) Uani 1 1 d 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C2 C1 C2 111.9(3) 3_655 4_665 ?
C2 C1 C2 111.9(3) 3_655 . ?
C2 C1 C2 111.9(3) 4_665 . ?
C2 C1 H1 106.9 3_655 . ?
C2 C1 H1 106.9 4_665 . ?
C2 C1 H1 106.9 . . ?
C3 C2 C7 117.7(4) . . ?
C3 C2 C1 122.3(4) . . ?
C7 C2 C1 120.0(4) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H2 119.0 . . ?
C2 C3 H2 119.0 . . ?
C5 C4 C3 118.2(4) . . ?
C5 C4 C10 120.0(3) . . ?
C3 C4 C10 121.8(4) . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H3 119.0 . . ?
C6 C5 H3 119.0 . . ?
C5 C6 C7 118.2(4) . . ?
C5 C6 C9 120.8(4) . . ?
C7 C6 C9 121.0(4) . . ?
O1 C7 C6 119.4(4) . . ?
O1 C7 C2 118.9(4) . . ?
C6 C7 C2 121.5(4) . . ?
C7 O1 C8 113.5(3) . . ?
O1 C8 H4 109.5 . . ?
O1 C8 H5 109.5 . . ?
H4 C8 H5 109.5 . . ?
O1 C8 H6 109.5 . . ?
H4 C8 H6 109.5 . . ?
H5 C8 H6 109.5 . . ?
C6 C9 H7 109.5 . . ?
C6 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C6 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C11 C10 C23 119.8(4) . . ?
C11 C10 C4 120.8(3) . . ?
C23 C10 C4 119.3(4) . . ?
C10 C11 C12 122.8(4) . . ?
C10 C11 C16 120.0(4) . . ?
C12 C11 C16 117.1(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H10 119.2 . . ?
C11 C12 H10 119.2 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H11 119.7 . . ?
C14 C13 H11 119.7 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H12 120.1 . . ?
C13 C14 H12 120.1 . . ?
C14 C15 C16 121.9(4) . . ?
C14 C15 H13 119.1 . . ?
C16 C15 H13 119.1 . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 C11 119.1(4) . . ?
C15 C16 C11 118.9(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H14 119.3 . . ?
C16 C17 H14 119.3 . . ?
C17 C18 C23 119.7(4) . . ?
C17 C18 C19 121.5(4) . . ?
C23 C18 C19 118.9(4) . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H15 119.4 . . ?
C18 C19 H15 119.4 . . ?
C19 C20 C21 120.5(4) . . ?
C19 C20 H16 119.7 . . ?
C21 C20 H16 119.7 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H17 119.9 . . ?
C20 C21 H17 119.9 . . ?
C21 C22 C23 121.4(5) . . ?
C21 C22 H18 119.3 . . ?
C23 C22 H18 119.3 . . ?
C10 C23 C22 122.4(4) . . ?
C10 C23 C18 119.9(4) . . ?
C22 C23 C18 117.7(4) . . ?
C32 C24 C25 123.9(7) 3 . ?
C32 C24 C28 115.8(8) 3 . ?
C25 C24 C28 108.0 . . ?
C41 C25 C26 130.7(10) 3 . ?
C41 C25 C24 110.4(10) 3 . ?
C26 C25 C24 108.0 . . ?
C40 C26 C25 114.2(8) . . ?
C40 C26 C27 126.6(8) . . ?
C25 C26 C27 108.0 . . ?
C29 C27 C28 118.4(7) . . ?
C29 C27 C26 120.4(7) . . ?
C28 C27 C26 108.0 . . ?
C34 C28 C27 121.0(7) . . ?
C34 C28 C24 117.8(7) . . ?
C27 C28 C24 108.0 . . ?
C27 C29 C33 118.6(7) . . ?
C27 C29 C30 121.9(7) . . ?
C33 C29 C30 108.2(5) . . ?
C35 C30 C29 118.4(8) . . ?
C35 C30 C31 121.9(8) . . ?
C29 C30 C31 107.8(6) . . ?
C38 C31 C32 116.8(9) . . ?
C38 C31 C30 124.1(10) . . ?
C32 C31 C30 108.2(6) . . ?
C24 C32 C31 124.2(8) 4 . ?
C24 C32 C33 116.6(8) 4 . ?
C31 C32 C33 107.8(5) . . ?
C39 C33 C29 114.5(8) . . ?
C39 C33 C32 123.3(8) . . ?
C29 C33 C32 107.9(5) . . ?
C28 C34 C38 125.6(9) . 3 ?
C28 C34 C35 119.2(9) . . ?
C38 C34 C35 104.4(7) 3 . ?
C30 C35 C34 121.1(10) . . ?
C30 C35 C36 115.8(11) . . ?
C34 C35 C36 109.7(10) . . ?
C37 C36 C37 121.4(14) . 3 ?
C37 C36 C35 120(2) . . ?
C37 C36 C35 107.6(15) 3 . ?
C36 C37 C36 118.6(14) . 4 ?
C36 C37 C38 125(2) . . ?
C36 C37 C38 104.2(16) 4 . ?
C31 C38 C34 119.5(11) . 4 ?
C31 C38 C37 112.7(15) . . ?
C34 C38 C37 113.8(12) 4 . ?
C33 C39 C41 111.3(10) . . ?
C33 C39 C40 131.9(11) . . ?
C41 C39 C40 104.8(10) . . ?
C26 C40 C43 120.4(12) . 3 ?
C26 C40 C39 107.6(11) . . ?
C43 C40 C39 117.8(12) 3 . ?
C25 C41 C39 133.5(15) 4 . ?
C25 C41 C42 109.4(11) 4 . ?
C39 C41 C42 104.5(13) . . ?
C43 C42 C41 123.5(15) . . ?
C43 C42 C43 112.2(15) . 3 ?
C41 C42 C43 112.5(16) . 3 ?
C42 C43 C40 121.4(17) . 4 ?
C42 C43 C42 127.5(14) . 4 ?
C40 C43 C42 99.8(18) 4 4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.519(4) 3_655 ?
C1 C2 1.519(4) 4_665 ?
C1 C2 1.519(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.395(6) . ?
C2 C7 1.400(6) . ?
C3 C4 1.390(6) . ?
C3 H2 0.9500 . ?
C4 C5 1.385(6) . ?
C4 C10 1.495(6) . ?
C5 C6 1.388(6) . ?
C5 H3 0.9500 . ?
C6 C7 1.397(6) . ?
C6 C9 1.517(6) . ?
C7 O1 1.391(5) . ?
O1 C8 1.434(6) . ?
C8 H4 0.9800 . ?
C8 H5 0.9800 . ?
C8 H6 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C11 1.402(6) . ?
C10 C23 1.414(6) . ?
C11 C12 1.438(6) . ?
C11 C16 1.440(6) . ?
C12 C13 1.356(7) . ?
C12 H10 0.9500 . ?
C13 C14 1.425(7) . ?
C13 H11 0.9500 . ?
C14 C15 1.347(8) . ?
C14 H12 0.9500 . ?
C15 C16 1.426(7) . ?
C15 H13 0.9500 . ?
C16 C17 1.399(7) . ?
C17 C18 1.387(7) . ?
C17 H14 0.9500 . ?
C18 C23 1.430(6) . ?
C18 C19 1.433(6) . ?
C19 C20 1.354(8) . ?
C19 H15 0.9500 . ?
C20 C21 1.407(8) . ?
C20 H16 0.9500 . ?
C21 C22 1.372(6) . ?
C21 H17 0.9500 . ?
C22 C23 1.429(7) . ?
C22 H18 0.9500 . ?
C24 C32 1.347(10) 3 ?
C24 C25 1.48024 . ?
C24 C28 1.477879 . ?
C25 C41 1.250(18) 3 ?
C25 C26 1.47691 . ?
C26 C40 1.314(6) . ?
C26 C27 1.47973 . ?
C27 C29 1.314(5) . ?
C27 C28 1.47864 . ?
C28 C34 1.315(6) . ?
C29 C33 1.478(8) . ?
C29 C30 1.477(10) . ?
C30 C35 1.315(13) . ?
C30 C31 1.480(12) . ?
C31 C38 1.314(17) . ?
C31 C32 1.478(11) . ?
C32 C24 1.347(10) 4 ?
C32 C33 1.481(8) . ?
C33 C39 1.315(6) . ?
C34 C38 1.414(18) 3 ?
C34 C35 1.480(13) . ?
C35 C36 1.479(19) . ?
C36 C37 1.32(3) . ?
C36 C37 1.48(4) 3 ?
C37 C36 1.48(4) 4 ?
C37 C38 1.48(3) . ?
C39 C41 1.47(2) . ?
C39 C40 1.479(18) . ?
C40 C43 1.371(19) 3 ?
C41 C42 1.48(3) . ?
C42 C43 1.31(3) . ?
C42 C43 1.54(2) 3 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 C2 C3 -32.7(6) 3_655 . . . ?
C2 C1 C2 C3 93.9(4) 4_665 . . . ?
C2 C1 C2 C7 147.4(4) 3_655 . . . ?
C2 C1 C2 C7 -86.0(6) 4_665 . . . ?
C7 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C2 C3 C4 C10 178.2(4) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C10 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 C7 1.4(6) . . . . ?
C4 C5 C6 C9 -178.3(4) . . . . ?
C5 C6 C7 O1 179.6(4) . . . . ?
C9 C6 C7 O1 -0.7(6) . . . . ?
C5 C6 C7 C2 -4.2(6) . . . . ?
C9 C6 C7 C2 175.5(4) . . . . ?
C3 C2 C7 O1 179.7(3) . . . . ?
C1 C2 C7 O1 -0.4(5) . . . . ?
C3 C2 C7 C6 3.5(6) . . . . ?
C1 C2 C7 C6 -176.6(3) . . . . ?
C6 C7 O1 C8 -84.0(4) . . . . ?
C2 C7 O1 C8 99.7(4) . . . . ?
C5 C4 C10 C11 114.6(4) . . . . ?
C3 C4 C10 C11 -66.2(5) . . . . ?
C5 C4 C10 C23 -61.0(5) . . . . ?
C3 C4 C10 C23 118.2(4) . . . . ?
C23 C10 C11 C12 178.8(3) . . . . ?
C4 C10 C11 C12 3.2(6) . . . . ?
C23 C10 C11 C16 0.3(5) . . . . ?
C4 C10 C11 C16 -175.3(4) . . . . ?
C10 C11 C12 C13 -179.8(4) . . . . ?
C16 C11 C12 C13 -1.3(6) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C15 C16 C17 177.0(4) . . . . ?
C14 C15 C16 C11 -1.6(7) . . . . ?
C10 C11 C16 C17 2.3(6) . . . . ?
C12 C11 C16 C17 -176.3(4) . . . . ?
C10 C11 C16 C15 -179.2(4) . . . . ?
C12 C11 C16 C15 2.3(6) . . . . ?
C15 C16 C17 C18 179.6(4) . . . . ?
C11 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C23 -1.1(6) . . . . ?
C16 C17 C18 C19 177.3(4) . . . . ?
C17 C18 C19 C20 179.6(4) . . . . ?
C23 C18 C19 C20 -2.0(6) . . . . ?
C18 C19 C20 C21 -0.8(7) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C11 C10 C23 C22 178.2(4) . . . . ?
C4 C10 C23 C22 -6.2(5) . . . . ?
C11 C10 C23 C18 -3.3(5) . . . . ?
C4 C10 C23 C18 172.4(3) . . . . ?
C21 C22 C23 C10 175.4(4) . . . . ?
C21 C22 C23 C18 -3.2(6) . . . . ?
C17 C18 C23 C10 3.7(5) . . . . ?
C19 C18 C23 C10 -174.7(4) . . . . ?
C17 C18 C23 C22 -177.7(4) . . . . ?
C19 C18 C23 C22 3.9(5) . . . . ?
C32 C24 C25 C41 8.1(9) 3 . . 3 ?
C28 C24 C25 C41 148.5(7) . . . 3 ?
C32 C24 C25 C26 -140.4(6) 3 . . . ?
C28 C24 C25 C26 0.0 . . . . ?
C41 C25 C26 C40 6.8(11) 3 . . . ?
C24 C25 C26 C40 146.5(7) . . . . ?
C41 C25 C26 C27 -139.7(9) 3 . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C40 C26 C27 C29 -0.9(9) . . . . ?
C25 C26 C27 C29 140.3(6) . . . . ?
C40 C26 C27 C28 -141.2(8) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C29 C27 C28 C34 -1.0(8) . . . . ?
C26 C27 C28 C34 140.2(6) . . . . ?
C29 C27 C28 C24 -141.2(5) . . . . ?
C26 C27 C28 C24 0.0 . . . . ?
C32 C24 C28 C34 2.4(7) 3 . . . ?
C25 C24 C28 C34 -141.7(6) . . . . ?
C32 C24 C28 C27 144.0(5) 3 . . . ?
C25 C24 C28 C27 0.0 . . . . ?
C28 C27 C29 C33 140.3(6) . . . . ?
C26 C27 C29 C33 4.0(8) . . . . ?
C28 C27 C29 C30 0.9(8) . . . . ?
C26 C27 C29 C30 -135.4(6) . . . . ?
C27 C29 C30 C35 -1.7(10) . . . . ?
C33 C29 C30 C35 -144.7(7) . . . . ?
C27 C29 C30 C31 141.9(6) . . . . ?
C33 C29 C30 C31 -1.1(8) . . . . ?
C35 C30 C31 C38 -1.0(13) . . . . ?
C29 C30 C31 C38 -143.0(9) . . . . ?
C35 C30 C31 C32 141.9(8) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C38 C31 C32 C24 5.4(13) . . . 4 ?
C30 C31 C32 C24 -140.6(7) . . . 4 ?
C38 C31 C32 C33 147.3(8) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C27 C29 C33 C39 -1.0(9) . . . . ?
C30 C29 C33 C39 143.4(7) . . . . ?
C27 C29 C33 C32 -142.5(6) . . . . ?
C30 C29 C33 C32 2.0(7) . . . . ?
C24 C32 C33 C39 5.9(10) 4 . . . ?
C31 C32 C33 C39 -139.3(8) . . . . ?
C24 C32 C33 C29 143.2(5) 4 . . . ?
C31 C32 C33 C29 -2.0(8) . . . . ?
C27 C28 C34 C38 -136.8(9) . . . 3 ?
C24 C28 C34 C38 -0.4(11) . . . 3 ?
C27 C28 C34 C35 1.7(10) . . . . ?
C24 C28 C34 C35 138.2(7) . . . . ?
C29 C30 C35 C34 2.3(12) . . . . ?
C31 C30 C35 C34 -135.9(9) . . . . ?
C29 C30 C35 C36 139.1(8) . . . . ?
C31 C30 C35 C36 0.8(12) . . . . ?
C28 C34 C35 C30 -2.5(13) . . . . ?
C38 C34 C35 C30 143.7(8) 3 . . . ?
C28 C34 C35 C36 -141.6(9) . . . . ?
C38 C34 C35 C36 4.7(9) 3 . . . ?
C30 C35 C36 C37 1.1(17) . . . . ?
C34 C35 C36 C37 142.5(13) . . . . ?
C30 C35 C36 C37 -144.0(11) . . . 3 ?
C34 C35 C36 C37 -2.5(12) . . . 3 ?
C37 C36 C37 C36 0.9(18) 3 . . 4 ?
C35 C36 C37 C36 -139.3(13) . . . 4 ?
C37 C36 C37 C38 137.2(18) 3 . . . ?
C35 C36 C37 C38 -3(2) . . . . ?
C32 C31 C38 C34 -3.0(14) . . . 4 ?
C30 C31 C38 C34 137.0(9) . . . 4 ?
C32 C31 C38 C37 -140.7(10) . . . . ?
C30 C31 C38 C37 -0.7(14) . . . . ?
C36 C37 C38 C31 3(2) . . . . ?
C36 C37 C38 C31 144.0(11) 4 . . . ?
C36 C37 C38 C34 -137.5(16) . . . 4 ?
C36 C37 C38 C34 3.8(12) 4 . . 4 ?
C29 C33 C39 C41 -141.5(7) . . . . ?
C32 C33 C39 C41 -6.7(11) . . . . ?
C29 C33 C39 C40 -5.7(15) . . . . ?
C32 C33 C39 C40 129.1(13) . . . . ?
C25 C26 C40 C43 -4.6(12) . . . 3 ?
C27 C26 C40 C43 134.5(10) . . . 3 ?
C25 C26 C40 C39 -143.5(7) . . . . ?
C27 C26 C40 C39 -4.3(11) . . . . ?
C33 C39 C40 C26 8.2(16) . . . . ?
C41 C39 C40 C26 145.9(8) . . . . ?
C33 C39 C40 C43 -131.9(13) . . . 3 ?
C41 C39 C40 C43 5.8(11) . . . 3 ?
C33 C39 C41 C25 10.6(18) . . . 4 ?
C40 C39 C41 C25 -136.9(15) . . . 4 ?
C33 C39 C41 C42 146.6(9) . . . . ?
C40 C39 C41 C42 -1.0(11) . . . . ?
C25 C41 C42 C43 4.4(18) 4 . . . ?
C39 C41 C42 C43 -143.3(11) . . . . ?
C25 C41 C42 C43 144.3(15) 4 . . 3 ?
C39 C41 C42 C43 -3.4(14) . . . 3 ?
C41 C42 C43 C40 -3.6(18) . . . 4 ?
C43 C42 C43 C40 -143.6(11) 3 . . 4 ?
C41 C42 C43 C42 132.6(13) . . . 4 ?
C43 C42 C43 C42 -7(2) 3 . . 4 ?
