#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:43:07 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178960 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/89/4118976.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_4118976
loop_
_publ_author_name
'Takuji Hatakeyama'
'Sigma Hashimoto'
'Tsuyoshi Oba'
'Masaharu Nakamura'
_publ_contact_author_address
;
    Institute for Chemical Research, Kyoto University, Gokasho, Uji, 
    Kyoto 611-0011, Japan. 
;
_publ_contact_author_email       ' hatake@scl.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-774-38-3186 '
_publ_contact_author_name        'Takuji Hatakeyama'
_publ_contact_author_phone       ' +81-774-38-3184 '
_publ_section_title
;
 Azaboradibenzo[6]helicene: Carrier Inversion Induced by Helical
 Homochirality
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19600
_journal_page_last               19603
_journal_paper_doi               10.1021/ja310372f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C32 H20 B N'
_chemical_formula_sum            'C32 H20 B N'
_chemical_formula_weight         429.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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_date             2012-09-15
_audit_creation_method           'by CrystalStructure 4.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 133.054(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.508(3)
_cell_length_b                   9.6906(10)
_cell_length_c                   15.2967(19)
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    173
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.50
_cell_volume                     2113.0(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7278
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             896.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1963
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1456
_reflns_number_total             1963
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja310372f_si_002.cif
_cod_data_source_block           rac-BN[6]helicene
_cod_database_code               4118976
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+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
N1 N 0.5000 0.42954(17) 0.2500 0.0215(4) Uani 1.0 4 d .
C1 C 0.42345(11) 0.21324(16) 0.12487(13) 0.0244(4) Uani 1.0 8 d .
C2 C 0.47052(10) 0.50141(14) 0.14785(13) 0.0219(4) Uani 1.0 8 d .
C3 C 0.36790(10) 0.30084(15) 0.02335(13) 0.0235(4) Uani 1.0 8 d .
C4 C 0.40153(10) 0.44181(15) 0.03542(13) 0.0229(4) Uani 1.0 8 d .
C5 C 0.39556(11) 0.07420(16) 0.10759(14) 0.0292(4) Uani 1.0 8 d .
C6 C 0.51682(10) 0.62700(14) 0.16139(13) 0.0221(4) Uani 1.0 8 d .
C7 C 0.60085(11) 0.67739(15) 0.27275(14) 0.0255(4) Uani 1.0 8 d .
C8 C 0.31660(12) 0.02437(17) -0.00258(14) 0.0316(4) Uani 1.0 8 d .
C9 C 0.26033(11) 0.11362(17) -0.09946(14) 0.0299(4) Uani 1.0 8 d .
C10 C 0.28562(11) 0.24998(16) -0.08659(14) 0.0282(4) Uani 1.0 8 d .
C11 C 0.36916(11) 0.51741(16) -0.06657(14) 0.0289(4) Uani 1.0 8 d .
C12 C 0.40409(11) 0.64374(16) -0.05696(14) 0.0302(4) Uani 1.0 8 d .
C13 C 0.48011(11) 0.70062(15) 0.05664(14) 0.0252(4) Uani 1.0 8 d .
C14 C 0.52369(12) 0.82418(16) 0.06731(15) 0.0310(4) Uani 1.0 8 d .
C15 C 0.60307(12) 0.87176(16) 0.17621(15) 0.0330(5) Uani 1.0 8 d .
C16 C 0.64321(12) 0.79554(16) 0.27974(15) 0.0300(4) Uani 1.0 8 d .
B1 B 0.5000 0.2801(3) 0.2500 0.0235(6) Uani 1.0 4 d .
H5 H 0.4323 0.0129 0.1739 0.0351 Uiso 1.0 8 calc R
H7 H 0.6284 0.6283 0.3440 0.0306 Uiso 1.0 8 calc R
H8 H 0.3008 -0.0706 -0.0122 0.0380 Uiso 1.0 8 calc R
H9 H 0.2044 0.0806 -0.1746 0.0359 Uiso 1.0 8 calc R
H10 H 0.2467 0.3104 -0.1533 0.0338 Uiso 1.0 8 calc R
H11 H 0.3217 0.4784 -0.1438 0.0347 Uiso 1.0 8 calc R
H12 H 0.3772 0.6944 -0.1273 0.0362 Uiso 1.0 8 calc R
H14 H 0.4973 0.8752 -0.0027 0.0372 Uiso 1.0 8 calc R
H15 H 0.6310 0.9558 0.1820 0.0396 Uiso 1.0 8 calc R
H16 H 0.7001 0.8260 0.3552 0.0360 Uiso 1.0 8 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 N1 C2 121.48(15) yes . 2_655
C2 N1 B1 119.26(9) yes . .
C2 N1 B1 119.26(9) yes 2_655 .
C3 C1 C5 117.31(12) yes . .
C3 C1 B1 118.25(16) yes . .
C5 C1 B1 123.61(16) yes . .
N1 C2 C4 118.52(15) yes . .
N1 C2 C6 120.67(12) yes . .
C4 C2 C6 120.59(18) yes . .
C1 C3 C4 118.47(11) yes . .
C1 C3 C10 119.81(14) yes . .
C4 C3 C10 121.64(14) yes . .
C2 C4 C3 120.78(16) yes . .
C2 C4 C11 118.13(15) yes . .
C3 C4 C11 120.95(13) yes . .
C1 C5 C8 122.02(15) yes . .
C2 C6 C7 123.99(16) yes . .
C2 C6 C13 118.47(12) yes . .
C7 C6 C13 117.40(16) yes . .
C6 C7 C16 121.40(17) yes . .
C5 C8 C9 119.72(15) yes . .
C8 C9 C10 120.01(13) yes . .
C3 C10 C9 120.96(14) yes . .
C4 C11 C12 122.05(14) yes . .
C11 C12 C13 120.74(17) yes . .
C6 C13 C12 119.17(16) yes . .
C6 C13 C14 119.66(13) yes . .
C12 C13 C14 121.04(18) yes . .
C13 C14 C15 121.29(18) yes . .
C14 C15 C16 119.54(18) yes . .
C7 C16 C15 120.54(13) yes . .
N1 B1 C1 114.66(12) yes . .
N1 B1 C1 114.66(12) yes . 2_655
C1 B1 C1 130.7(2) yes . 2_655
C1 C5 H5 118.985 no . .
C8 C5 H5 118.990 no . .
C6 C7 H7 119.301 no . .
C16 C7 H7 119.300 no . .
C5 C8 H8 120.143 no . .
C9 C8 H8 120.134 no . .
C8 C9 H9 119.992 no . .
C10 C9 H9 119.996 no . .
C3 C10 H10 119.524 no . .
C9 C10 H10 119.515 no . .
C4 C11 H11 118.973 no . .
C12 C11 H11 118.976 no . .
C11 C12 H12 119.632 no . .
C13 C12 H12 119.631 no . .
C13 C14 H14 119.354 no . .
C15 C14 H14 119.354 no . .
C14 C15 H15 120.233 no . .
C16 C15 H15 120.229 no . .
C7 C16 H16 119.734 no . .
C15 C16 H16 119.730 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
N1 C2 1.425(2) yes .
N1 C2 1.425(2) yes 2_655
N1 B1 1.448(4) yes .
C1 C3 1.417(2) yes .
C1 C5 1.409(3) yes .
C1 B1 1.5527(19) yes .
C2 C4 1.3937(19) yes .
C2 C6 1.444(3) yes .
C3 C4 1.471(3) yes .
C3 C10 1.4007(18) yes .
C4 C11 1.423(3) yes .
C5 C8 1.3790(19) yes .
C6 C7 1.4194(17) yes .
C6 C13 1.422(3) yes .
C7 C16 1.373(3) yes .
C8 C9 1.389(3) yes .
C9 C10 1.377(3) yes .
C11 C12 1.359(3) yes .
C12 C13 1.4157(19) yes .
C13 C14 1.412(3) yes .
C14 C15 1.365(2) yes .
C15 C16 1.405(3) yes .
C5 H5 0.950 no .
C7 H7 0.950 no .
C8 H8 0.950 no .
C9 H9 0.950 no .
C10 H10 0.950 no .
C11 H11 0.950 no .
C12 H12 0.950 no .
C14 H14 0.950 no .
C15 H15 0.950 no .
C16 H16 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
N1 C3 2.8315(16) no .
N1 C3 2.8315(16) no 2_655
N1 C4 2.4226(17) no 2_655
N1 C6 2.493(3) no 2_655
N1 C7 2.971(3) no .
N1 C7 2.971(3) no 2_655
C1 C2 2.885(3) no .
C1 C5 3.3617(19) no 2_655
C1 C9 2.8150(18) no .
C2 C6 3.012(4) no 2_655
C2 C7 2.938(4) no 2_655
C2 C12 2.802(3) no .
C3 C8 2.792(3) no .
C4 C13 2.840(3) no .
C4 B1 2.883(3) no .
C5 C5 3.3684(18) no 2_655
C5 C10 2.762(3) no .
C6 C6 3.195(4) no 2_655
C6 C7 3.111(4) no 2_655
C6 C11 2.8054(19) no .
C6 C15 2.826(3) no .
C7 C7 3.497(4) no 2_655
C7 C14 2.776(3) no .
C10 C11 2.964(3) no .
C13 C16 2.7911(19) no .
C3 C9 3.504(4) no 7_555
C3 C14 3.445(4) no 3_665
C5 C16 3.552(4) no 2_645
C9 C3 3.504(4) no 7_555
C9 C15 3.574(4) no 3_665
C10 C14 3.598(4) no 3_665
C10 C15 3.471(4) no 3_665
C11 C13 3.539(4) no 3_665
C13 C11 3.539(4) no 3_665
C14 C3 3.445(4) no 3_665
C14 C10 3.598(4) no 3_665
C15 C9 3.574(4) no 3_665
C15 C10 3.471(4) no 3_665
C16 C5 3.552(4) no 2_665
N1 H7 2.6707 no .
N1 H7 2.6707 no 2_655
C1 H5 3.0558 no 2_655
C1 H8 3.2923 no .
C1 H10 3.2934 no .
C2 H7 2.7167 no .
C2 H7 2.3621 no 2_655
C2 H11 3.2705 no .
C3 H5 3.2736 no .
C3 H9 3.2730 no .
C3 H11 2.6761 no .
C4 H7 2.9120 no 2_655
C4 H10 2.6778 no .
C4 H12 3.2859 no .
C5 H5 2.7346 no 2_655
C5 H9 3.2507 no .
C6 H7 2.7772 no 2_655
C6 H12 3.3046 no .
C6 H14 3.3045 no .
C6 H16 3.2895 no .
C7 H7 3.5368 no 2_655
C7 H15 3.2664 no .
C8 H10 3.2504 no .
C9 H5 3.2461 no .
C10 H8 3.2522 no .
C10 H11 2.6455 no .
C11 H7 3.5396 no 2_655
C11 H10 2.6764 no .
C12 H14 2.6387 no .
C13 H7 3.2889 no .
C13 H7 3.4168 no 2_655
C13 H11 3.2639 no .
C13 H15 3.2786 no .
C14 H12 2.6445 no .
C14 H16 3.2473 no .
C15 H7 3.2657 no .
C16 H14 3.2511 no .
B1 H5 2.7759 no .
B1 H5 2.7759 no 2_655
H5 H5 2.0006 no 2_655
H5 H8 2.3167 no .
H7 H16 2.3090 no .
H8 H9 2.3407 no .
H9 H10 2.3198 no .
H10 H11 2.1258 no .
H11 H12 2.2905 no .
H12 H14 2.4683 no .
H14 H15 2.3091 no .
H15 H16 2.3546 no .
N1 H9 3.3103 no 7_555
N1 H9 3.3103 no 8_555
C1 H14 3.2513 no 3_665
C2 H9 3.4500 no 8_555
C3 H14 3.3268 no 3_665
C5 H10 3.4765 no 7_555
C5 H14 3.4310 no 3_665
C5 H16 3.3232 no 2_645
C6 H9 3.3458 no 8_555
C6 H11 3.4929 no 3_665
C7 H5 3.5179 no 2_665
C7 H8 3.0960 no 8_555
C7 H9 2.9592 no 8_555
C7 H11 3.5391 no 3_665
C8 H7 3.0682 no 8_454
C8 H15 3.5275 no 3_665
C8 H16 3.1446 no 2_645
C9 H7 3.1353 no 8_454
C9 H11 3.3352 no 6_544
C9 H12 3.1580 no 6_544
C9 H15 3.1930 no 3_665
C10 H12 3.2488 no 6_544
C10 H15 3.4632 no 3_665
C11 H9 3.2173 no 6_554
C11 H15 3.4714 no 8_464
C11 H16 3.0364 no 8_464
C12 H9 3.1381 no 6_554
C12 H16 3.2285 no 8_464
C13 H11 3.5637 no 3_665
C14 H14 3.0133 no 3_675
C14 H15 3.5325 no 3_675
C15 H5 3.5789 no 1_565
C15 H5 3.1249 no 2_665
C15 H11 3.4415 no 8_565
C15 H14 3.1300 no 3_675
C16 H5 2.9217 no 2_665
C16 H8 3.1955 no 2_665
C16 H8 3.3124 no 8_555
C16 H11 3.5677 no 8_565
B1 H9 3.5736 no 7_555
B1 H9 3.5736 no 8_555
H5 C7 3.5179 no 2_645
H5 C15 3.5789 no 1_545
H5 C15 3.1249 no 2_645
H5 C16 2.9217 no 2_645
H5 H15 3.2263 no 2_645
H5 H16 2.9295 no 2_645
H7 C8 3.0682 no 8_555
H7 C9 3.1353 no 8_555
H7 H8 3.4910 no 2_665
H7 H8 2.5219 no 8_555
H7 H9 2.6367 no 8_555
H7 H16 3.3978 no 7_666
H8 C7 3.0960 no 8_454
H8 C16 3.1955 no 2_645
H8 C16 3.3124 no 8_454
H8 H7 3.4910 no 2_645
H8 H7 2.5219 no 8_454
H8 H16 2.6125 no 2_645
H8 H16 2.9423 no 8_454
H9 N1 3.3103 no 7_555
H9 C2 3.4500 no 8_454
H9 C6 3.3458 no 8_454
H9 C7 2.9592 no 8_454
H9 C11 3.2173 no 6_544
H9 C12 3.1381 no 6_544
H9 B1 3.5736 no 7_555
H9 H7 2.6367 no 8_454
H9 H11 2.6510 no 6_544
H9 H12 2.5197 no 6_544
H9 H15 3.3085 no 3_665
H10 C5 3.4765 no 7_555
H10 H12 2.7015 no 6_544
H10 H15 2.9684 no 8_464
H11 C6 3.4929 no 3_665
H11 C7 3.5391 no 3_665
H11 C9 3.3352 no 6_554
H11 C13 3.5637 no 3_665
H11 C15 3.4415 no 8_464
H11 C16 3.5677 no 8_464
H11 H9 2.6510 no 6_554
H11 H15 2.7950 no 8_464
H11 H16 3.0275 no 8_464
H12 C9 3.1580 no 6_554
H12 C10 3.2488 no 6_554
H12 H9 2.5197 no 6_554
H12 H10 2.7015 no 6_554
H12 H15 3.4684 no 3_675
H12 H16 3.2826 no 8_464
H14 C1 3.2513 no 3_665
H14 C3 3.3268 no 3_665
H14 C5 3.4310 no 3_665
H14 C14 3.0133 no 3_675
H14 C15 3.1300 no 3_675
H14 H14 2.4201 no 3_675
H14 H15 2.6632 no 3_675
H15 C8 3.5275 no 3_665
H15 C9 3.1930 no 3_665
H15 C10 3.4632 no 3_665
H15 C11 3.4714 no 8_565
H15 C14 3.5325 no 3_675
H15 H5 3.2263 no 2_665
H15 H9 3.3085 no 3_665
H15 H10 2.9684 no 8_565
H15 H11 2.7950 no 8_565
H15 H12 3.4684 no 3_675
H15 H14 2.6632 no 3_675
H16 C5 3.3232 no 2_665
H16 C8 3.1446 no 2_665
H16 C11 3.0364 no 8_565
H16 C12 3.2285 no 8_565
H16 H5 2.9295 no 2_665
H16 H7 3.3978 no 7_666
H16 H8 2.6125 no 2_665
H16 H8 2.9423 no 8_555
H16 H11 3.0275 no 8_565
H16 H12 3.2826 no 8_565
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C2 N1 C2 C4 -147.68(14) no . 2_655 2_655
C2 N1 C2 C6 37.7(3) no . 2_655 2_655
C2 N1 C2 C4 -147.68(14) no 2_655 . .
C2 N1 C2 C6 37.7(3) no 2_655 . .
C2 N1 B1 C1 -30.90(9) no . . .
C2 N1 B1 C1 149.10(9) no . . 2_655
B1 N1 C2 C4 32.32(19) no . . .
B1 N1 C2 C6 -142.29(12) no . . .
C2 N1 B1 C1 149.10(9) no 2_655 . .
C2 N1 B1 C1 -30.90(9) no 2_655 . 2_655
B1 N1 C2 C4 32.32(19) no . 2_655 2_655
B1 N1 C2 C6 -142.29(12) no . 2_655 2_655
C3 C1 C5 C8 -1.2(4) no . . .
C5 C1 C3 C4 -172.6(2) no . . .
C5 C1 C3 C10 4.1(4) no . . .
C3 C1 B1 N1 5.8(3) no . . .
C3 C1 B1 C1 -174.17(15) no . . 2_655
B1 C1 C3 C4 17.4(3) no . . .
B1 C1 C3 C10 -165.82(16) no . . .
C5 C1 B1 N1 -163.42(19) no . . .
C5 C1 B1 C1 16.6(3) no . . 2_655
B1 C1 C5 C8 168.13(18) no . . .
N1 C2 C4 C3 -7.2(3) no . . .
N1 C2 C4 C11 176.90(15) no . . .
N1 C2 C6 C7 9.3(3) no . . .
N1 C2 C6 C13 -175.12(15) no . . .
C4 C2 C6 C7 -165.23(18) no . . .
C4 C2 C6 C13 10.4(3) no . . .
C6 C2 C4 C3 167.42(17) no . . .
C6 C2 C4 C11 -8.5(3) no . . .
C1 C3 C4 C2 -17.6(4) no . . .
C1 C3 C4 C11 158.1(2) no . . .
C1 C3 C10 C9 -3.6(4) no . . .
C4 C3 C10 C9 173.0(2) no . . .
C10 C3 C4 C2 165.7(2) no . . .
C10 C3 C4 C11 -18.5(4) no . . .
C2 C4 C11 C12 0.7(4) no . . .
C3 C4 C11 C12 -175.20(19) no . . .
C1 C5 C8 C9 -2.3(4) no . . .
C2 C6 C7 C16 178.10(19) no . . .
C2 C6 C13 C12 -4.5(3) no . . .
C2 C6 C13 C14 179.64(18) no . . .
C7 C6 C13 C12 171.41(19) no . . .
C7 C6 C13 C14 -4.5(3) no . . .
C13 C6 C7 C16 2.4(4) no . . .
C6 C7 C16 C15 1.3(4) no . . .
C5 C8 C9 C10 2.8(4) no . . .
C8 C9 C10 C3 0.1(4) no . . .
C4 C11 C12 C13 5.2(4) no . . .
C11 C12 C13 C6 -3.1(4) no . . .
C11 C12 C13 C14 172.7(2) no . . .
C6 C13 C14 C15 2.8(4) no . . .
C12 C13 C14 C15 -172.9(2) no . . .
C13 C14 C15 C16 1.0(4) no . . .
C14 C15 C16 C7 -3.1(4) no . . .
