#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:11:47 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180380 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/49/7204949.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_7204949
loop_
_publ_author_name
'Caira, Mino R.'
'Nassimbeni, Luigi R.'
'Vujovic, Dejana'
'Weber, Edwin'
_publ_section_title
;
 Guest exchange and competition in inclusion compounds
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              861
_journal_paper_doi               10.1039/b009446n
_journal_year                    2001
_chemical_formula_sum            'C35 H28 O3'
_chemical_formula_weight         496.57
_chemical_name_systematic
;1  
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.514(3)
_cell_angle_beta                 94.460(3)
_cell_angle_gamma                104.182(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6441(5)
_cell_length_b                   12.3085(8)
_cell_length_c                   13.7443(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1315.79(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6393
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             524
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3664
_reflns_number_total             4887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009446n.txt
_cod_data_source_block           c:\dejana\struct~1\1
_cod_original_cell_volume        1315.79(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O9B O 0.23055(17) 0.10249(13) 0.76264(11) 0.0386(4) Uani 1 1 d D . .
O9A O 0.71891(17) 0.68976(12) 0.90576(11) 0.0364(4) Uani 1 1 d D . .
C10B C 0.1188(2) 0.07279(16) 0.58884(14) 0.0289(4) Uani 1 1 d . . .
C5AA C 0.5584(2) 0.76615(16) 0.71749(15) 0.0313(4) Uani 1 1 d . . .
C9A C 0.7524(2) 0.78045(16) 0.86050(14) 0.0290(4) Uani 1 1 d . . .
C10A C 0.8827(2) 0.89398(16) 0.93341(14) 0.0274(4) Uani 1 1 d . . .
C5BB C 0.4827(2) 0.30015(17) 0.67246(14) 0.0314(4) Uani 1 1 d . . .
C1AA C 0.7972(2) 0.72121(16) 0.75482(15) 0.0294(4) Uani 1 1 d . . .
C4AA C 0.6800(2) 0.70940(16) 0.67242(14) 0.0304(4) Uani 1 1 d . . .
C4BB C 0.3648(2) 0.36451(17) 0.71207(14) 0.0308(4) Uani 1 1 d . . .
C1BB C 0.2290(2) 0.28278(17) 0.72250(14) 0.0300(4) Uani 1 1 d . . .
C8A C 0.5016(2) 0.86545(18) 0.88888(17) 0.0392(5) Uani 1 1 d . . .
H8A H 0.5274 0.8929 0.9616 0.047 Uiso 1 1 calc R . .
C12A C 0.9460(2) 0.90578(18) 1.03311(15) 0.0358(5) Uani 1 1 d . . .
H12A H 0.9101 0.8429 1.0567 0.043 Uiso 1 1 calc R . .
C9B C 0.2475(2) 0.15574(17) 0.68539(15) 0.0300(4) Uani 1 1 d . . .
C2B C 0.1072(3) 0.4412(2) 0.78489(17) 0.0460(6) Uani 1 1 d . . .
H2B H 0.0204 0.4676 0.8090 0.055 Uiso 1 1 calc R . .
C11B C 0.1074(2) 0.10244(18) 0.50053(16) 0.0381(5) Uani 1 1 d . . .
H11B H 0.1799 0.1719 0.5002 0.046 Uiso 1 1 calc R . .
C4B C 0.3725(3) 0.48507(18) 0.73850(16) 0.0396(5) Uani 1 1 d . . .
H4B H 0.4631 0.5395 0.7318 0.048 Uiso 1 1 calc R . .
C1A C 0.9268(2) 0.67633(18) 0.73401(17) 0.0388(5) Uani 1 1 d . . .
H1A H 1.0053 0.6849 0.7885 0.047 Uiso 1 1 calc R . .
C3A C 0.8215(3) 0.60346(19) 0.54923(17) 0.0446(6) Uani 1 1 d . . .
H3A H 0.8303 0.5631 0.4803 0.053 Uiso 1 1 calc R . .
C12B C 0.0098(2) -0.03090(17) 0.58770(15) 0.0342(5) Uani 1 1 d . . .
H12B H 0.0149 -0.0528 0.6462 0.041 Uiso 1 1 calc R . .
C1B C 0.1006(2) 0.32081(19) 0.75903(16) 0.0388(5) Uani 1 1 d . . .
H1B H 0.0104 0.2666 0.7663 0.047 Uiso 1 1 calc R . .
C11A C 0.9379(2) 0.98997(18) 0.90156(16) 0.0377(5) Uani 1 1 d . . .
H11A H 0.8963 0.9843 0.8350 0.045 Uiso 1 1 calc R . .
C4A C 0.6909(3) 0.64865(18) 0.56974(16) 0.0386(5) Uani 1 1 d . . .
H4A H 0.6115 0.6383 0.5151 0.046 Uiso 1 1 calc R . .
C8AA C 0.5974(2) 0.80854(16) 0.82672(15) 0.0301(4) Uani 1 1 d . . .
C5A C 0.4224(3) 0.78228(19) 0.66937(18) 0.0415(5) Uani 1 1 d . . .
H5A H 0.3959 0.7548 0.5967 0.050 Uiso 1 1 calc R . .
C8BB C 0.4185(2) 0.17901(17) 0.65888(14) 0.0318(5) Uani 1 1 d . . .
C7A C 0.3650(3) 0.88088(19) 0.8402(2) 0.0475(6) Uani 1 1 d . . .
H7A H 0.2988 0.9188 0.8809 0.057 Uiso 1 1 calc R . .
C8B C 0.5081(3) 0.0990(2) 0.62634(17) 0.0431(5) Uani 1 1 d . . .
H8B H 0.4669 0.0189 0.6190 0.052 Uiso 1 1 calc R . .
C6B C 0.7229(3) 0.2593(2) 0.61523(17) 0.0486(6) Uani 1 1 d . . .
H6B H 0.8246 0.2849 0.5989 0.058 Uiso 1 1 calc R . .
C5B C 0.6357(2) 0.3411(2) 0.64972(16) 0.0413(5) Uani 1 1 d . . .
H5B H 0.6780 0.4212 0.6575 0.050 Uiso 1 1 calc R . .
C6A C 0.3275(3) 0.84039(19) 0.7325(2) 0.0480(6) Uani 1 1 d . . .
H6A H 0.2366 0.8523 0.7016 0.058 Uiso 1 1 calc R . .
C3B C 0.2425(3) 0.52257(19) 0.77497(17) 0.0458(6) Uani 1 1 d . . .
H3B H 0.2457 0.6031 0.7930 0.055 Uiso 1 1 calc R . .
C2A C 0.9389(3) 0.6179(2) 0.63044(18) 0.0463(6) Uani 1 1 d . . .
H2A H 1.0269 0.5882 0.6156 0.056 Uiso 1 1 calc R . .
C7B C 0.6619(3) 0.1407(2) 0.60462(18) 0.0512(6) Uani 1 1 d . . .
H7B H 0.7238 0.0879 0.5828 0.061 Uiso 1 1 calc R . .
O1G O 0.4779(2) 0.27178(16) 0.93456(12) 0.0592(5) Uani 1 1 d . . .
C1G C 0.6175(3) 0.3113(2) 0.92937(18) 0.0554(7) Uani 1 1 d . . .
C2G C 0.6907(5) 0.4403(3) 0.9473(3) 0.1049(14) Uani 1 1 d . . .
H2G1 H 0.6952 0.4501 0.8810 0.157 Uiso 1 1 calc R . .
H2G2 H 0.7984 0.4672 0.9868 0.157 Uiso 1 1 calc R . .
H2G3 H 0.6260 0.4870 0.9855 0.157 Uiso 1 1 calc R . .
C3G C 0.7198(5) 0.2295(4) 0.9016(3) 0.1113(14) Uani 1 1 d . . .
H3G1 H 0.6568 0.1490 0.8903 0.167 Uiso 1 1 calc R . .
H3G2 H 0.8095 0.2547 0.9578 0.167 Uiso 1 1 calc R . .
H3G3 H 0.7598 0.2315 0.8388 0.167 Uiso 1 1 calc R . .
H9B H 0.302(3) 0.153(2) 0.8212(18) 0.062(8) Uiso 1 1 d D . .
H9A H 0.660(3) 0.710(2) 0.9591(19) 0.065(8) Uiso 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
C11B C10B C12B 118.25(17) . . ?
C11B C10B C9B 119.86(17) . . ?
C12B C10B C9B 121.87(17) . . ?
C5A C5AA C8AA 120.28(19) . . ?
C5A C5AA C4AA 130.76(19) . . ?
C8AA C5AA C4AA 108.96(16) . . ?
O9A C9A C1AA 105.70(15) . . ?
O9A C9A C10A 111.51(14) . . ?
C1AA C9A C10A 114.09(16) . . ?
O9A C9A C8AA 111.85(15) . . ?
C1AA C9A C8AA 101.14(15) . . ?
C10A C9A C8AA 111.99(15) . . ?
C12A C10A C11A 117.87(17) . . ?
C12A C10A C9A 121.78(17) . . ?
C11A C10A C9A 120.34(16) . . ?
C5B C5BB C8BB 120.64(19) . . ?
C5B C5BB C4BB 130.86(19) . . ?
C8BB C5BB C4BB 108.50(17) . . ?
C1A C1AA C4AA 120.35(18) . . ?
C1A C1AA C9A 128.58(17) . . ?
C4AA C1AA C9A 110.99(16) . . ?
C4A C4AA C1AA 120.18(19) . . ?
C4A C4AA C5AA 131.42(18) . . ?
C1AA C4AA C5AA 108.37(16) . . ?
C4B C4BB C1BB 120.76(19) . . ?
C4B C4BB C5BB 130.48(18) . . ?
C1BB C4BB C5BB 108.76(16) . . ?
C1B C1BB C4BB 120.32(18) . . ?
C1B C1BB C9B 128.88(18) . . ?
C4BB C1BB C9B 110.76(17) . . ?
C8AA C8A C7A 118.5(2) . . ?
C10A C12A C11A 120.87(18) . 2_777 ?
O9B C9B C1BB 113.14(16) . . ?
O9B C9B C8BB 113.02(15) . . ?
C1BB C9B C8BB 101.11(15) . . ?
O9B C9B C10B 107.18(15) . . ?
C1BB C9B C10B 110.37(15) . . ?
C8BB C9B C10B 112.05(16) . . ?
C1B C2B C3B 120.5(2) . . ?
C10B C11B C12B 121.57(18) . 2_556 ?
C3B C4B C4BB 118.6(2) . . ?
C1AA C1A C2A 119.06(19) . . ?
C2A C3A C4A 120.4(2) . . ?
C10B C12B C11B 120.18(18) . 2_556 ?
C1BB C1B C2B 119.2(2) . . ?
C10A C11A C12A 121.27(18) . 2_777 ?
C4AA C4A C3A 119.21(19) . . ?
C8A C8AA C5AA 120.98(18) . . ?
C8A C8AA C9A 128.61(18) . . ?
C5AA C8AA C9A 110.41(17) . . ?
C6A C5A C5AA 118.3(2) . . ?
C8B C8BB C5BB 120.43(19) . . ?
C8B C8BB C9B 128.83(19) . . ?
C5BB C8BB C9B 110.74(17) . . ?
C6A C7A C8A 120.6(2) . . ?
C8BB C8B C7B 118.7(2) . . ?
C7B C6B C5B 121.2(2) . . ?
C6B C5B C5BB 118.3(2) . . ?
C7A C6A C5A 121.3(2) . . ?
C4B C3B C2B 120.7(2) . . ?
C3A C2A C1A 120.7(2) . . ?
C6B C7B C8B 120.7(2) . . ?
O1G C1G C3G 119.6(3) . . ?
O1G C1G C2G 122.2(3) . . ?
C3G C1G C2G 118.2(3) . . ?
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
O9B C9B 1.421(2) . ?
O9A C9A 1.432(2) . ?
C10B C11B 1.382(3) . ?
C10B C12B 1.383(3) . ?
C10B C9B 1.533(2) . ?
C5AA C5A 1.393(3) . ?
C5AA C8AA 1.397(3) . ?
C5AA C4AA 1.466(3) . ?
C9A C1AA 1.520(3) . ?
C9A C10A 1.531(2) . ?
C9A C8AA 1.538(3) . ?
C10A C12A 1.382(3) . ?
C10A C11A 1.385(3) . ?
C5BB C5B 1.394(3) . ?
C5BB C8BB 1.400(3) . ?
C5BB C4BB 1.468(3) . ?
C1AA C1A 1.374(3) . ?
C1AA C4AA 1.404(3) . ?
C4AA C4A 1.382(3) . ?
C4BB C4B 1.388(3) . ?
C4BB C1BB 1.398(3) . ?
C1BB C1B 1.374(3) . ?
C1BB C9B 1.527(3) . ?
C8A C8AA 1.379(3) . ?
C8A C7A 1.396(3) . ?
C12A C11A 1.385(3) 2_777 ?
C9B C8BB 1.531(3) . ?
C2B C1B 1.389(3) . ?
C2B C3B 1.390(3) . ?
C11B C12B 1.390(3) 2_556 ?
C4B C3B 1.384(3) . ?
C1A C2A 1.389(3) . ?
C3A C2A 1.382(3) . ?
C3A C4A 1.384(3) . ?
C12B C11B 1.390(3) 2_556 ?
C11A C12A 1.385(3) 2_777 ?
C5A C6A 1.386(3) . ?
C8BB C8B 1.379(3) . ?
C7A C6A 1.378(3) . ?
C8B C7B 1.396(3) . ?
C6B C7B 1.378(4) . ?
C6B C5B 1.383(3) . ?
O1G C1G 1.203(3) . ?
C1G C3G 1.474(5) . ?
C1G C2G 1.484(4) . ?
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
O9A C9A C10A C12A -4.9(3) . . . . ?
C1AA C9A C10A C12A -124.5(2) . . . . ?
C8AA C9A C10A C12A 121.3(2) . . . . ?
O9A C9A C10A C11A 176.77(18) . . . . ?
C1AA C9A C10A C11A 57.1(2) . . . . ?
C8AA C9A C10A C11A -57.0(2) . . . . ?
O9A C9A C1AA C1A -63.5(2) . . . . ?
C10A C9A C1AA C1A 59.4(3) . . . . ?
C8AA C9A C1AA C1A 179.83(19) . . . . ?
O9A C9A C1AA C4AA 113.16(16) . . . . ?
C10A C9A C1AA C4AA -123.95(17) . . . . ?
C8AA C9A C1AA C4AA -3.55(19) . . . . ?
C1A C1AA C4AA C4A 2.3(3) . . . . ?
C9A C1AA C4AA C4A -174.60(17) . . . . ?
C1A C1AA C4AA C5AA -179.40(17) . . . . ?
C9A C1AA C4AA C5AA 3.7(2) . . . . ?
C5A C5AA C4AA C4A -4.7(4) . . . . ?
C8AA C5AA C4AA C4A 175.8(2) . . . . ?
C5A C5AA C4AA C1AA 177.4(2) . . . . ?
C8AA C5AA C4AA C1AA -2.1(2) . . . . ?
C5B C5BB C4BB C4B -0.2(3) . . . . ?
C8BB C5BB C4BB C4B 179.38(19) . . . . ?
C5B C5BB C4BB C1BB -179.62(19) . . . . ?
C8BB C5BB C4BB C1BB -0.1(2) . . . . ?
C4B C4BB C1BB C1B 0.1(3) . . . . ?
C5BB C4BB C1BB C1B 179.63(16) . . . . ?
C4B C4BB C1BB C9B 178.26(16) . . . . ?
C5BB C4BB C1BB C9B -2.2(2) . . . . ?
C11A C10A C12A C11A -0.6(3) . . . 2_777 ?
C9A C10A C12A C11A -179.01(18) . . . 2_777 ?
C1B C1BB C9B O9B -57.5(2) . . . . ?
C4BB C1BB C9B O9B 124.55(17) . . . . ?
C1B C1BB C9B C8BB -178.68(19) . . . . ?
C4BB C1BB C9B C8BB 3.39(19) . . . . ?
C1B C1BB C9B C10B 62.6(3) . . . . ?
C4BB C1BB C9B C10B -115.37(17) . . . . ?
C11B C10B C9B O9B -179.83(17) . . . . ?
C12B C10B C9B O9B 1.6(2) . . . . ?
C11B C10B C9B C1BB 56.6(2) . . . . ?
C12B C10B C9B C1BB -122.0(2) . . . . ?
C11B C10B C9B C8BB -55.3(2) . . . . ?
C12B C10B C9B C8BB 126.2(2) . . . . ?
C12B C10B C11B C12B 0.0(3) . . . 2_556 ?
C9B C10B C11B C12B -178.62(19) . . . 2_556 ?
C1BB C4BB C4B C3B -0.3(3) . . . . ?
C5BB C4BB C4B C3B -179.67(19) . . . . ?
C4AA C1AA C1A C2A -0.8(3) . . . . ?
C9A C1AA C1A C2A 175.56(19) . . . . ?
C11B C10B C12B C11B 0.0(3) . . . 2_556 ?
C9B C10B C12B C11B 178.59(19) . . . 2_556 ?
C4BB C1BB C1B C2B 0.3(3) . . . . ?
C9B C1BB C1B C2B -177.43(18) . . . . ?
C3B C2B C1B C1BB -0.6(3) . . . . ?
C12A C10A C11A C12A 0.6(3) . . . 2_777 ?
C9A C10A C11A C12A 179.03(18) . . . 2_777 ?
C1AA C4AA C4A C3A -2.2(3) . . . . ?
C5AA C4AA C4A C3A 180.0(2) . . . . ?
C2A C3A C4A C4AA 0.6(3) . . . . ?
C7A C8A C8AA C5AA -0.6(3) . . . . ?
C7A C8A C8AA C9A -179.84(18) . . . . ?
C5A C5AA C8AA C8A 0.9(3) . . . . ?
C4AA C5AA C8AA C8A -179.58(17) . . . . ?
C5A C5AA C8AA C9A -179.74(17) . . . . ?
C4AA C5AA C8AA C9A -0.2(2) . . . . ?
O9A C9A C8AA C8A 69.4(2) . . . . ?
C1AA C9A C8AA C8A -178.47(19) . . . . ?
C10A C9A C8AA C8A -56.6(3) . . . . ?
O9A C9A C8AA C5AA -109.91(18) . . . . ?
C1AA C9A C8AA C5AA 2.19(19) . . . . ?
C10A C9A C8AA C5AA 124.07(17) . . . . ?
C8AA C5AA C5A C6A -0.4(3) . . . . ?
C4AA C5AA C5A C6A -179.83(19) . . . . ?
C5B C5BB C8BB C8B 2.3(3) . . . . ?
C4BB C5BB C8BB C8B -177.26(17) . . . . ?
C5B C5BB C8BB C9B -178.05(16) . . . . ?
C4BB C5BB C8BB C9B 2.3(2) . . . . ?
O9B C9B C8BB C8B 54.9(3) . . . . ?
C1BB C9B C8BB C8B 176.12(19) . . . . ?
C10B C9B C8BB C8B -66.3(3) . . . . ?
O9B C9B C8BB C5BB -124.67(17) . . . . ?
C1BB C9B C8BB C5BB -3.43(19) . . . . ?
C10B C9B C8BB C5BB 114.10(17) . . . . ?
C8AA C8A C7A C6A -0.2(3) . . . . ?
C5BB C8BB C8B C7B -1.7(3) . . . . ?
C9B C8BB C8B C7B 178.78(19) . . . . ?
C7B C6B C5B C5BB -0.8(3) . . . . ?
C8BB C5BB C5B C6B -1.1(3) . . . . ?
C4BB C5BB C5B C6B 178.42(19) . . . . ?
C8A C7A C6A C5A 0.7(3) . . . . ?
C5AA C5A C6A C7A -0.4(3) . . . . ?
C4BB C4B C3B C2B 0.0(3) . . . . ?
C1B C2B C3B C4B 0.5(3) . . . . ?
C4A C3A C2A C1A 1.0(3) . . . . ?
C1AA C1A C2A C3A -0.9(3) . . . . ?
C5B C6B C7B C8B 1.4(3) . . . . ?
C8BB C8B C7B C6B -0.1(3) . . . . ?
