#------------------------------------------------------------------------------
#$Date: 2015-07-05 11:55:26 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140120 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/38/4123813.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_4123813
loop_
_publ_author_name
'Wang, Xiao-Ye'
'Narita, Akimitsu'
'Feng, Xinliang'
'Müllen, Klaus'
_publ_section_title
;
 B2N2-Dibenzo[a,e]pentalenes: Effect of the BN Orientation Pattern on
 Antiaromaticity and Optoelectronic Properties.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7668
_journal_page_last               7671
_journal_paper_doi               10.1021/jacs.5b05056
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C30 H30 B2 N2'
_chemical_formula_sum            'C30 H30 B2 N2'
_chemical_formula_weight         440.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                98.694(5)
_cell_angle_beta                 98.987(5)
_cell_angle_gamma                107.194(5)
_cell_formula_units_Z            2
_cell_length_a                   7.9059(5)
_cell_length_b                   12.0886(7)
_cell_length_c                   14.4605(9)
_cell_measurement_reflns_used    26639
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.14
_cell_measurement_theta_min      3.16
_cell_volume                     1275.20(15)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT-2014
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      ' 1298 frames, detector distance = 40 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_laue_measured_fraction_full 0.944
_diffrn_reflns_laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16872
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.951
_diffrn_reflns_theta_min         3.164
_diffrn_source                   'Incoatec microSource Cu'
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         4376
_refine_ls_number_restraints     486
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+0.3291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3741
_reflns_number_total             4376
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b05056_si_005.cif
_cod_data_source_block           w68
_cod_depositor_comments
'Adding full bibliography for 4123812--4123815.cif.'
_cod_original_cell_volume        1275.20(14)
_cod_database_code               4123813
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.940(4) 0.524(3) 0.468(2) 0.0471(11) Uani 0.5 1 d . U P A 1
N2 N 0.948(3) 0.6339(17) 0.5162(13) 0.0425(13) Uani 0.5 1 d . U P A 1
N1 N 0.956(3) 0.5289(18) 0.4735(14) 0.0471(11) Uani 0.5 1 d . U P A 2
B2 B 0.959(4) 0.641(2) 0.5266(19) 0.0425(13) Uani 0.5 1 d . U P A 2
C3 C 0.8757(2) 0.72701(13) 0.48720(10) 0.0407(3) Uani 1 1 d . U . . .
C4 C 0.9545(2) 0.79254(14) 0.42337(11) 0.0493(4) Uani 1 1 d . U . . .
C5 C 0.8827(2) 0.87600(15) 0.39325(13) 0.0583(5) Uani 1 1 d . U . . .
H5 H 0.9373 0.9211 0.3509 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7339(2) 0.89566(14) 0.42298(13) 0.0557(4) Uani 1 1 d . U . . .
C7 C 0.6581(2) 0.83026(13) 0.48583(12) 0.0496(4) Uani 1 1 d . U . . .
H7 H 0.5568 0.8434 0.5074 0.060 Uiso 1 1 calc R U . . .
C8 C 0.7255(2) 0.74604(13) 0.51831(11) 0.0439(4) Uani 1 1 d . U . . .
C9 C 1.1144(3) 0.7719(2) 0.38723(15) 0.0716(6) Uani 1 1 d . U . . .
H9A H 1.0716 0.7008 0.3359 0.107 Uiso 1 1 calc R U . . .
H9B H 1.1983 0.7610 0.4399 0.107 Uiso 1 1 calc R U . . .
H9C H 1.1768 0.8404 0.3625 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6533(3) 0.98354(19) 0.38621(19) 0.0834(7) Uani 1 1 d . U . . .
H10A H 0.5340 0.9717 0.4020 0.125 Uiso 1 1 calc R U . . .
H10B H 0.6406 0.9717 0.3166 0.125 Uiso 1 1 calc R U . . .
H10C H 0.7332 1.0642 0.4162 0.125 Uiso 1 1 calc R U . . .
C11 C 0.6322(3) 0.67337(17) 0.58310(14) 0.0618(5) Uani 1 1 d . U . . .
H11A H 0.5237 0.6936 0.5920 0.093 Uiso 1 1 calc R U . . .
H11B H 0.7149 0.6903 0.6453 0.093 Uiso 1 1 calc R U . . .
H11C H 0.5972 0.5890 0.5541 0.093 Uiso 1 1 calc R U . . .
C12 C 0.9294(2) 0.34428(15) 0.38154(13) 0.0527(4) Uani 1 1 d . U . . .
C13 C 0.8790(2) 0.25170(15) 0.30293(14) 0.0601(5) Uani 1 1 d . U . . .
H13 H 0.9191 0.1853 0.3058 0.072 Uiso 1 1 calc R U . . .
C14 C 0.7689(3) 0.25668(19) 0.21951(17) 0.0721(6) Uani 1 1 d . U . . .
H14 H 0.7343 0.1934 0.1653 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7091(3) 0.35327(19) 0.21484(17) 0.0756(6) Uani 1 1 d . U . . .
H15 H 0.6341 0.3553 0.1574 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7577(3) 0.44670(18) 0.29305(16) 0.0682(5) Uani 1 1 d . U . . .
H16 H 0.7159 0.5123 0.2896 0.082 Uiso 1 1 calc R U . . .
C17 C 0.8680(2) 0.44304(15) 0.37634(13) 0.0562(4) Uani 1 1 d . U . . .
B1A B 0.634(6) 0.647(4) 0.079(3) 0.036(3) Uani 0.315(3) 1 d . U P B 1
N2A N 0.566(4) 0.540(2) -0.0059(18) 0.031(4) Uani 0.315(3) 1 d . U P B 1
N1A N 0.634(4) 0.639(2) 0.0733(18) 0.033(2) Uani 0.315(3) 1 d . U P B 1
B2A B 0.589(6) 0.554(3) -0.007(3) 0.034(3) Uani 0.315(3) 1 d . U P B 1
C3A C 0.7881(4) 0.7556(2) 0.0958(3) 0.0388(7) Uani 0.631(5) 1 d . U P B 1
C4A C 0.7570(7) 0.8633(4) 0.0981(3) 0.0478(10) Uani 0.631(5) 1 d . U P B 1
C5A C 0.9095(12) 0.9686(8) 0.1236(8) 0.0538(15) Uani 0.631(5) 1 d . U P B 1
H5A H 0.8910 1.0425 0.1219 0.065 Uiso 0.631(5) 1 calc R U P B 1
C6A C 1.0848(13) 0.9664(9) 0.1509(7) 0.0508(16) Uani 0.631(5) 1 d . U P B 1
C7A C 1.1124(16) 0.8562(8) 0.1406(10) 0.0523(16) Uani 0.631(5) 1 d . U P B 1
H7A H 1.2321 0.8525 0.1513 0.063 Uiso 0.631(5) 1 calc R U P B 1
C8A C 0.9666(6) 0.7537(4) 0.1150(3) 0.0440(10) Uani 0.631(5) 1 d . U P B 1
C9A C 0.5671(6) 0.8682(4) 0.0739(4) 0.0714(12) Uani 0.631(5) 1 d . U P B 1
H9A1 H 0.5018 0.8422 0.1232 0.107 Uiso 0.631(5) 1 calc R U P B 1
H9A2 H 0.5039 0.8159 0.0117 0.107 Uiso 0.631(5) 1 calc R U P B 1
H9A3 H 0.5722 0.9496 0.0711 0.107 Uiso 0.631(5) 1 calc R U P B 1
C10A C 1.2346(19) 1.0816(10) 0.1902(9) 0.114(4) Uani 0.631(5) 1 d . U P B 1
H10D H 1.2093 1.1426 0.1582 0.170 Uiso 0.631(5) 1 calc R U P B 1
H10E H 1.3494 1.0726 0.1791 0.170 Uiso 0.631(5) 1 calc R U P B 1
H10F H 1.2432 1.1049 0.2591 0.170 Uiso 0.631(5) 1 calc R U P B 1
C11A C 1.0052(5) 0.6380(4) 0.1111(3) 0.0588(10) Uani 0.631(5) 1 d . U P B 1
H11D H 0.9318 0.5900 0.1485 0.088 Uiso 0.631(5) 1 calc R U P B 1
H11E H 1.1340 0.6541 0.1378 0.088 Uiso 0.631(5) 1 calc R U P B 1
H11F H 0.9750 0.5949 0.0444 0.088 Uiso 0.631(5) 1 calc R U P B 1
C12A C 0.3846(7) 0.4901(5) 0.1010(2) 0.0384(10) Uani 0.631(5) 1 d . U P B 1
C13A C 0.2563(9) 0.4350(6) 0.1484(5) 0.0485(13) Uani 0.631(5) 1 d . U P B 1
H13A H 0.1674 0.3605 0.1192 0.058 Uiso 0.631(5) 1 calc R U P B 1
C14A C 0.261(2) 0.4928(15) 0.2417(12) 0.059(3) Uani 0.631(5) 1 d . U P B 1
H14A H 0.1777 0.4583 0.2783 0.071 Uiso 0.631(5) 1 calc R U P B 1
C15A C 0.390(3) 0.5996(19) 0.2765(13) 0.054(3) Uani 0.631(5) 1 d . U P B 1
H15A H 0.3959 0.6358 0.3405 0.065 Uiso 0.631(5) 1 calc R U P B 1
C16A C 0.5097(8) 0.6600(4) 0.2328(4) 0.0450(11) Uani 0.631(5) 1 d . U P B 1
H16A H 0.5902 0.7375 0.2616 0.054 Uiso 0.631(5) 1 calc R U P B 1
C17A C 0.5104(6) 0.6033(4) 0.1421(3) 0.0375(8) Uani 0.631(5) 1 d . U P B 1
B1B N 0.684(5) 0.624(3) 0.002(2) 0.036(3) Uani 0.185(3) 1 d . U P B 2
N2B B 0.557(5) 0.566(3) 0.034(3) 0.038(4) Uani 0.185(3) 1 d . U P B 2
N1B B 0.695(7) 0.637(4) -0.003(4) 0.039(4) Uani 0.185(3) 1 d . U P B 2
B2B N 0.536(3) 0.544(2) 0.034(2) 0.038(3) Uani 0.185(3) 1 d . U P B 2
C3B C 0.8209(7) 0.7483(4) 0.0510(5) 0.0413(11) Uani 0.369(5) 1 d . U P B 2
C4B C 0.7657(14) 0.8491(8) 0.0622(6) 0.055(2) Uani 0.369(5) 1 d . U P B 2
C5B C 0.882(3) 0.9539(16) 0.1014(14) 0.067(4) Uani 0.369(5) 1 d . U P B 2
H5B H 0.8380 1.0189 0.1130 0.080 Uiso 0.369(5) 1 calc R U P B 2
C6B C 1.063(3) 0.9733(17) 0.1264(12) 0.056(3) Uani 0.369(5) 1 d . U P B 2
C7B C 1.115(3) 0.8759(15) 0.1280(18) 0.060(4) Uani 0.369(5) 1 d . U P B 2
H7B H 1.2349 0.8870 0.1599 0.072 Uiso 0.369(5) 1 calc R U P B 2
C8B C 1.0008(11) 0.7590(8) 0.0852(6) 0.0479(18) Uani 0.369(5) 1 d . U P B 2
C9B C 0.5688(14) 0.8412(9) 0.0270(8) 0.098(3) Uani 0.369(5) 1 d . U P B 2
H9B1 H 0.5599 0.9211 0.0348 0.147 Uiso 0.369(5) 1 calc R U P B 2
H9B2 H 0.4919 0.7955 0.0643 0.147 Uiso 0.369(5) 1 calc R U P B 2
H9B3 H 0.5284 0.8019 -0.0408 0.147 Uiso 0.369(5) 1 calc R U P B 2
C10B C 1.215(3) 1.0927(17) 0.1569(13) 0.092(4) Uani 0.369(5) 1 d . U P B 2
H10G H 1.1684 1.1537 0.1844 0.139 Uiso 0.369(5) 1 calc R U P B 2
H10H H 1.2627 1.1140 0.1010 0.139 Uiso 0.369(5) 1 calc R U P B 2
H10I H 1.3130 1.0868 0.2048 0.139 Uiso 0.369(5) 1 calc R U P B 2
C11B C 1.0618(11) 0.6519(6) 0.0750(7) 0.071(2) Uani 0.369(5) 1 d . U P B 2
H11G H 1.0870 0.6349 0.0111 0.107 Uiso 0.369(5) 1 calc R U P B 2
H11H H 0.9661 0.5837 0.0838 0.107 Uiso 0.369(5) 1 calc R U P B 2
H11I H 1.1720 0.6673 0.1236 0.107 Uiso 0.369(5) 1 calc R U P B 2
C12B C 0.3198(11) 0.4402(8) 0.0963(6) 0.0414(15) Uani 0.369(5) 1 d . U P B 2
C13B C 0.2099(16) 0.4111(10) 0.1615(9) 0.049(2) Uani 0.369(5) 1 d . U P B 2
H13B H 0.1176 0.3362 0.1480 0.058 Uiso 0.369(5) 1 calc R U P B 2
C14B C 0.235(4) 0.489(2) 0.2439(18) 0.043(2) Uani 0.369(5) 1 d . U P B 2
H14B H 0.1512 0.4658 0.2836 0.052 Uiso 0.369(5) 1 calc R U P B 2
C15B C 0.370(5) 0.602(3) 0.279(2) 0.051(4) Uani 0.369(5) 1 d . U P B 2
H15B H 0.3815 0.6550 0.3370 0.061 Uiso 0.369(5) 1 calc R U P B 2
C16B C 0.4956(14) 0.6268(8) 0.2050(8) 0.0488(19) Uani 0.369(5) 1 d . U P B 2
H16B H 0.5986 0.6965 0.2204 0.059 Uiso 0.369(5) 1 calc R U P B 2
C17B C 0.4607(10) 0.5499(9) 0.1190(6) 0.0395(17) Uani 0.369(5) 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N2 B1 C17 142(2) . .
N2 B1 B1 108(3) . 2_766
C17 B1 B1 109(3) . 2_766
B1 N2 C3 132.9(17) . .
B1 N2 C12 106.4(16) . 2_766
C3 N2 C12 120.6(12) . 2_766
N1 N1 B2 113(2) 2_766 .
N1 N1 C17 105(2) 2_766 .
B2 N1 C17 140.8(17) . .
C12 B2 N1 104.7(18) 2_766 .
C12 B2 C3 129.1(19) 2_766 .
N1 B2 C3 126(2) . .
C8 C3 C4 119.62(14) . .
C8 C3 N2 121.4(8) . .
C4 C3 N2 119.0(8) . .
C8 C3 B2 120.1(11) . .
C4 C3 B2 120.2(11) . .
C5 C4 C3 119.12(15) . .
C5 C4 C9 120.28(15) . .
C3 C4 C9 120.60(15) . .
C6 C5 C4 122.04(16) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C7 C6 C5 118.01(15) . .
C7 C6 C10 120.82(17) . .
C5 C6 C10 121.15(17) . .
C6 C7 C8 122.08(15) . .
C6 C7 H7 119.0 . .
C8 C7 H7 119.0 . .
C7 C8 C3 119.13(14) . .
C7 C8 C11 119.76(14) . .
C3 C8 C11 121.07(14) . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 H10A 109.5 . .
C6 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C6 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C17 119.70(17) . .
C13 C12 B2 129.3(11) . 2_766
C17 C12 B2 111.0(11) . 2_766
C13 C12 N2 131.8(7) . 2_766
C17 C12 N2 108.5(7) . 2_766
C12 C13 C14 119.42(16) . .
C12 C13 H13 120.3 . .
C14 C13 H13 120.3 . .
C15 C14 C13 120.6(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C16 C15 C14 120.8(2) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.12(17) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C16 C17 C12 120.35(18) . .
C16 C17 B1 132.2(11) . .
C12 C17 B1 107.4(11) . .
C16 C17 N1 134.4(7) . .
C12 C17 N1 105.2(7) . .
B2A B1A C3A 122(3) . .
B2A B1A C17A 108(3) . .
C3A B1A C17A 130(2) . .
B2A B1A N2A 8(3) . .
C3A B1A N2A 130(3) . .
C17A B1A N2A 100(3) . .
N2A N2A N1A 113(4) 2_665 .
N2A N2A B2A 0(3) 2_665 2_665
N1A N2A B2A 113.3(14) . 2_665
N2A N2A C12A 112(3) 2_665 2_665
N1A N2A C12A 135(2) . 2_665
B2A N2A C12A 111.8(13) 2_665 2_665
N2A N2A B1A 112(3) 2_665 .
N1A N2A B1A 2(3) . .
B2A N2A B1A 112(2) 2_665 .
C12A N2A B1A 136(3) 2_665 .
B2A N1A N2A 8(3) . .
B2A N1A C3A 126(3) . .
N2A N1A C3A 134(2) . .
B2A N1A C17A 112(3) . .
N2A N1A C17A 103(2) . .
C3A N1A C17A 122.6(15) . .
N1A B2A C12A 151(4) . 2_665
N1A B2A B1A 2(3) . .
C12A B2A B1A 152(4) 2_665 .
N1A B2A N2A 105(3) . 2_665
C12A B2A N2A 103.7(16) 2_665 2_665
B1A B2A N2A 105(3) . 2_665
N1A B2A B2A 105(4) . 2_665
C12A B2A B2A 104(3) 2_665 2_665
B1A B2A B2A 105(5) . 2_665
N2A B2A B2A 0(2) 2_665 2_665
C4A C3A C8A 119.6(3) . .
C4A C3A B1A 119.2(15) . .
C8A C3A B1A 121.1(15) . .
C4A C3A N1A 121.9(10) . .
C8A C3A N1A 118.5(10) . .
B1A C3A N1A 4(2) . .
C3A C4A C5A 118.0(6) . .
C3A C4A C9A 121.0(4) . .
C5A C4A C9A 121.0(6) . .
C6A C5A C4A 121.8(9) . .
C6A C5A H5A 119.1 . .
C4A C5A H5A 119.1 . .
C5A C6A C7A 118.3(9) . .
C5A C6A C10A 118.4(9) . .
C7A C6A C10A 123.2(9) . .
C8A C7A C6A 120.0(9) . .
C8A C7A H7A 120.0 . .
C6A C7A H7A 120.0 . .
C7A C8A C3A 121.6(6) . .
C7A C8A C11A 117.4(5) . .
C3A C8A C11A 120.9(4) . .
C4A C9A H9A1 109.5 . .
C4A C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C4A C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C6A C10A H10D 109.5 . .
C6A C10A H10E 109.5 . .
H10D C10A H10E 109.5 . .
C6A C10A H10F 109.5 . .
H10D C10A H10F 109.5 . .
H10E C10A H10F 109.5 . .
C8A C11A H11D 109.5 . .
C8A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C8A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C13A C12A C17A 121.1(4) . .
C13A C12A B2A 127.6(17) . 2_665
C17A C12A B2A 111.3(17) . 2_665
C13A C12A N2A 135.7(11) . 2_665
C17A C12A N2A 103.2(11) . 2_665
B2A C12A N2A 8(3) 2_665 2_665
C12A C13A C14A 117.9(8) . .
C12A C13A H13A 121.0 . .
C14A C13A H13A 121.0 . .
C15A C14A C13A 116.8(14) . .
C15A C14A H14A 121.6 . .
C13A C14A H14A 121.6 . .
C16A C15A C14A 128.2(16) . .
C16A C15A H15A 115.9 . .
C14A C15A H15A 115.9 . .
C15A C16A C17A 115.8(9) . .
C15A C16A H16A 122.1 . .
C17A C16A H16A 122.1 . .
C16A C17A C12A 120.0(4) . .
C16A C17A B1A 127.6(15) . .
C12A C17A B1A 112.4(15) . .
C16A C17A N1A 131.4(10) . .
C12A C17A N1A 108.5(10) . .
B1A C17A N1A 4(2) . .
N2B B1B B2B 6(4) . .
N2B B1B C12B 110(4) . 2_665
B2B B1B C12B 104.4(18) . 2_665
N2B B1B C3B 127(4) . .
B2B B1B C3B 132(2) . .
C12B B1B C3B 123.5(18) 2_665 .
B1B N2B N1B 3(4) . .
B1B N2B B2B 109(4) . 2_665
N1B N2B B2B 110(3) . 2_665
B1B N2B C17B 149(5) . .
N1B N2B C17B 148(3) . .
B2B N2B C17B 102.3(15) 2_665 .
B1B N2B N2B 114(5) . 2_665
N1B N2B N2B 115(4) . 2_665
B2B N2B N2B 6(2) 2_665 2_665
C17B N2B N2B 97(3) . 2_665
N2B N1B C3B 123(3) . .
N2B N1B C12B 102(3) . 2_665
C3B N1B C12B 135(3) . 2_665
N2B N1B B2B 5(3) . .
C3B N1B B2B 127(4) . .
C12B N1B B2B 97(3) 2_665 .
B2B B2B N2B 8(2) 2_665 2_665
B2B B2B C17B 119(2) 2_665 .
N2B B2B C17B 111.5(18) 2_665 .
B2B B2B B1B 107(3) 2_665 .
N2B B2B B1B 114.1(14) 2_665 .
C17B B2B B1B 134(2) . .
B2B B2B N1B 107(3) 2_665 .
N2B B2B N1B 114(2) 2_665 .
C17B B2B N1B 134(3) . .
B1B B2B N1B 3(3) . .
C8B C3B C4B 119.9(6) . .
C8B C3B N1B 120(2) . .
C4B C3B N1B 120(2) . .
C8B C3B B1B 119.1(14) . .
C4B C3B B1B 121.0(14) . .
N1B C3B B1B 6(3) . .
C5B C4B C3B 121.1(12) . .
C5B C4B C9B 117.2(11) . .
C3B C4B C9B 121.7(8) . .
C4B C5B C6B 122.3(17) . .
C4B C5B H5B 118.9 . .
C6B C5B H5B 118.9 . .
C7B C6B C5B 116.5(18) . .
C7B C6B C10B 115.8(18) . .
C5B C6B C10B 127.6(18) . .
C6B C7B C8B 124.0(18) . .
C6B C7B H7B 118.0 . .
C8B C7B H7B 118.0 . .
C3B C8B C7B 114.5(10) . .
C3B C8B C11B 120.6(7) . .
C7B C8B C11B 124.9(11) . .
C4B C9B H9B1 109.5 . .
C4B C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C4B C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C6B C10B H10G 109.5 . .
C6B C10B H10H 109.5 . .
H10G C10B H10H 109.5 . .
C6B C10B H10I 109.5 . .
H10G C10B H10I 109.5 . .
H10H C10B H10I 109.5 . .
C8B C11B H11G 109.5 . .
C8B C11B H11H 109.5 . .
H11G C11B H11H 109.5 . .
C8B C11B H11I 109.5 . .
H11G C11B H11I 109.5 . .
H11H C11B H11I 109.5 . .
C13B C12B C17B 119.2(8) . .
C13B C12B N1B 125.3(18) . 2_665
C17B C12B N1B 115.5(17) . 2_665
C13B C12B B1B 131.7(12) . 2_665
C17B C12B B1B 109.0(12) . 2_665
N1B C12B B1B 7(2) 2_665 2_665
C14B C13B C12B 120.1(13) . .
C14B C13B H13B 120.0 . .
C12B C13B H13B 120.0 . .
C13B C14B C15B 128(2) . .
C13B C14B H14B 115.9 . .
C15B C14B H14B 115.9 . .
C14B C15B C16B 109(2) . .
C14B C15B H15B 125.4 . .
C16B C15B H15B 125.4 . .
C17B C16B C15B 121.5(14) . .
C17B C16B H16B 119.2 . .
C15B C16B H16B 119.2 . .
C16B C17B C12B 121.5(7) . .
C16B C17B B2B 137.4(14) . .
C12B C17B B2B 101.1(13) . .
C16B C17B N2B 128.3(16) . .
C12B C17B N2B 110.2(16) . .
B2B C17B N2B 10(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 N2 1.38(3) .
B1 C17 1.44(3) .
B1 B1 1.52(5) 2_766
N2 C3 1.490(19) .
N2 C12 1.574(19) 2_766
N1 N1 1.36(4) 2_766
N1 B2 1.45(3) .
N1 C17 1.537(19) .
B2 C12 1.43(3) 2_766
B2 C3 1.52(3) .
C3 C8 1.401(2) .
C3 C4 1.406(2) .
C4 C5 1.387(2) .
C4 C9 1.512(2) .
C5 C6 1.385(2) .
C5 H5 0.9500 .
C6 C7 1.385(2) .
C6 C10 1.510(2) .
C7 C8 1.389(2) .
C7 H7 0.9500 .
C8 C11 1.508(2) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.383(3) .
C12 C17 1.423(2) .
C12 B2 1.43(3) 2_766
C12 N2 1.574(19) 2_766
C13 C14 1.393(3) .
C13 H13 0.9500 .
C14 C15 1.390(3) .
C14 H14 0.9500 .
C15 C16 1.387(3) .
C15 H15 0.9500 .
C16 C17 1.387(3) .
C16 H16 0.9500 .
B1A B2A 1.46(4) .
B1A C3A 1.46(4) .
B1A C17A 1.48(4) .
B1A N2A 1.53(5) .
N2A N2A 1.25(6) 2_665
N2A N1A 1.43(3) .
N2A B2A 1.469(19) 2_665
N2A C12A 1.51(3) 2_665
N1A B2A 1.35(5) .
N1A C3A 1.52(3) .
N1A C17A 1.52(3) .
B2A C12A 1.45(4) 2_665
B2A N2A 1.469(18) 2_665
B2A B2A 1.69(9) 2_665
C3A C4A 1.391(5) .
C3A C8A 1.402(5) .
C4A C5A 1.422(9) .
C4A C9A 1.507(7) .
C5A C6A 1.390(12) .
C5A H5A 0.9500 .
C6A C7A 1.402(11) .
C6A C10A 1.497(13) .
C7A C8A 1.373(11) .
C7A H7A 0.9500 .
C8A C11A 1.512(6) .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C10A H10D 0.9800 .
C10A H10E 0.9800 .
C10A H10F 0.9800 .
C11A H11D 0.9800 .
C11A H11E 0.9800 .
C11A H11F 0.9800 .
C12A C13A 1.378(6) .
C12A C17A 1.407(5) .
C12A B2A 1.45(4) 2_665
C12A N2A 1.51(3) 2_665
C13A C14A 1.412(17) .
C13A H13A 0.9500 .
C14A C15A 1.35(2) .
C14A H14A 0.9500 .
C15A C16A 1.32(2) .
C15A H15A 0.9500 .
C16A C17A 1.387(5) .
C16A H16A 0.9500 .
B1B N2B 1.24(5) .
B1B B2B 1.46(2) .
B1B C12B 1.51(3) 2_665
B1B C3B 1.55(3) .
N2B N1B 1.41(4) .
N2B B2B 1.45(2) 2_665
N2B C17B 1.55(4) .
N2B N2B 1.66(9) 2_665
N1B C3B 1.43(5) .
N1B C12B 1.49(5) 2_665
N1B B2B 1.63(5) .
B2B B2B 1.25(6) 2_665
B2B N2B 1.45(2) 2_665
B2B C17B 1.45(3) .
C3B C8B 1.391(10) .
C3B C4B 1.406(10) .
C4B C5B 1.304(17) .
C4B C9B 1.530(13) .
C5B C6B 1.36(2) .
C5B H5B 0.9500 .
C6B C7B 1.36(2) .
C6B C10B 1.53(2) .
C7B C8B 1.41(2) .
C7B H7B 0.9500 .
C8B C11B 1.505(11) .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C10B H10G 0.9800 .
C10B H10H 0.9800 .
C10B H10I 0.9800 .
C11B H11G 0.9800 .
C11B H11H 0.9800 .
C11B H11I 0.9800 .
C12B C13B 1.394(9) .
C12B C17B 1.409(8) .
C12B N1B 1.49(5) 2_665
C12B B1B 1.51(3) 2_665
C13B C14B 1.35(3) .
C13B H13B 0.9500 .
C14B C15B 1.42(4) .
C14B H14B 0.9500 .
C15B C16B 1.57(3) .
C15B H15B 0.9500 .
C16B C17B 1.370(10) .
C16B H16B 0.9500 .
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
C17 B1 N2 C3 0(6) . .
B1 B1 N2 C3 173(2) 2_766 .
C17 B1 N2 C12 -177(3) . 2_766
B1 B1 N2 C12 -4(3) 2_766 2_766
N1 N1 B2 C12 4(3) 2_766 2_766
C17 N1 B2 C12 176(2) . 2_766
N1 N1 B2 C3 179(2) 2_766 .
C17 N1 B2 C3 -9(5) . .
B1 N2 C3 C8 106(2) . .
C12 N2 C3 C8 -78.4(15) 2_766 .
B1 N2 C3 C4 -71(3) . .
C12 N2 C3 C4 104.9(12) 2_766 .
C12 B2 C3 C8 -75(3) 2_766 .
N1 B2 C3 C8 112(2) . .
C12 B2 C3 C4 102(2) 2_766 .
N1 B2 C3 C4 -72(3) . .
C8 C3 C4 C5 0.7(2) . .
N2 C3 C4 C5 177.5(8) . .
B2 C3 C4 C5 -175.8(12) . .
C8 C3 C4 C9 -178.78(16) . .
N2 C3 C4 C9 -2.0(9) . .
B2 C3 C4 C9 4.7(12) . .
C3 C4 C5 C6 -1.0(3) . .
C9 C4 C5 C6 178.52(17) . .
C4 C5 C6 C7 1.0(3) . .
C4 C5 C6 C10 -177.54(18) . .
C5 C6 C7 C8 -0.7(3) . .
C10 C6 C7 C8 177.81(17) . .
C6 C7 C8 C3 0.5(2) . .
C6 C7 C8 C11 -177.14(16) . .
C4 C3 C8 C7 -0.5(2) . .
N2 C3 C8 C7 -177.1(8) . .
B2 C3 C8 C7 176.1(12) . .
C4 C3 C8 C11 177.10(15) . .
N2 C3 C8 C11 0.4(9) . .
B2 C3 C8 C11 -6.3(12) . .
C17 C12 C13 C14 0.2(3) . .
B2 C12 C13 C14 -179.7(15) 2_766 .
N2 C12 C13 C14 -179.2(10) 2_766 .
C12 C13 C14 C15 -0.2(3) . .
C13 C14 C15 C16 0.0(3) . .
C14 C15 C16 C17 0.4(3) . .
C15 C16 C17 C12 -0.4(3) . .
C15 C16 C17 B1 -179.4(17) . .
C15 C16 C17 N1 176.7(11) . .
C13 C12 C17 C16 0.2(2) . .
B2 C12 C17 C16 -180.0(12) 2_766 .
N2 C12 C17 C16 179.7(8) 2_766 .
C13 C12 C17 B1 179.4(13) . .
N2 C12 C17 B1 -1.1(15) 2_766 .
C13 C12 C17 N1 -177.7(8) . .
B2 C12 C17 N1 2.2(15) 2_766 .
N2 B1 C17 C16 -5(5) . .
B1 B1 C17 C16 -177.6(18) 2_766 .
N2 B1 C17 C12 176(4) . .
B1 B1 C17 C12 3(3) 2_766 .
N1 N1 C17 C16 178.0(13) 2_766 .
B2 N1 C17 C16 6(4) . .
N1 N1 C17 C12 -5(2) 2_766 .
B2 N1 C17 C12 -177(3) . .
B2A B1A N2A N2A 178(21) . 2_665
C3A B1A N2A N2A 176(3) . 2_665
C17A B1A N2A N2A 2(4) . 2_665
B2A B1A N2A N1A 58(97) . .
C3A B1A N2A N1A 56(93) . .
C17A B1A N2A N1A -119(95) . .
B2A B1A N2A B2A 178(18) . 2_665
C3A B1A N2A B2A 177(3) . 2_665
C17A B1A N2A B2A 2(2) . 2_665
B2A B1A N2A C12A -3(15) . 2_665
C3A B1A N2A C12A -5(6) . 2_665
C17A B1A N2A C12A -180(2) . 2_665
N2A N2A N1A B2A 178(21) 2_665 .
B2A N2A N1A B2A 178(18) 2_665 .
C12A N2A N1A B2A -1(16) 2_665 .
B1A N2A N1A B2A -121(98) . .
N2A N2A N1A C3A 179(3) 2_665 .
B2A N2A N1A C3A 179(2) 2_665 .
C12A N2A N1A C3A 0(5) 2_665 .
B1A N2A N1A C3A -121(96) . .
N2A N2A N1A C17A -1(3) 2_665 .
B2A N2A N1A C17A -0.5(17) 2_665 .
C12A N2A N1A C17A 180(2) 2_665 .
B1A N2A N1A C17A 60(94) . .
N2A N1A B2A C12A 178(25) . 2_665
C3A N1A B2A C12A -1(9) . 2_665
C17A N1A B2A C12A 179(6) . 2_665
N2A N1A B2A B1A 78(100) . .
C3A N1A B2A B1A -101(100) . .
C17A N1A B2A B1A 79(100) . .
N2A N1A B2A N2A -2(17) . 2_665
C3A N1A B2A N2A 179.3(18) . 2_665
C17A N1A B2A N2A 0(3) . 2_665
N2A N1A B2A B2A -1(15) . 2_665
C3A N1A B2A B2A 179(2) . 2_665
C17A N1A B2A B2A 0(4) . 2_665
C3A B1A B2A N1A 76(100) . .
C17A B1A B2A N1A -99(100) . .
N2A B1A B2A N1A -102(100) . .
C3A B1A B2A C12A -7(8) . 2_665
C17A B1A B2A C12A 178(6) . 2_665
N2A B1A B2A C12A 175(24) . 2_665
C3A B1A B2A N2A 177(2) . 2_665
C17A B1A B2A N2A 2(3) . 2_665
N2A B1A B2A N2A -2(17) . 2_665
C3A B1A B2A B2A 177(3) . 2_665
C17A B1A B2A B2A 2(4) . 2_665
N2A B1A B2A B2A -1(15) . 2_665
B2A B1A C3A C4A 115(3) . .
C17A B1A C3A C4A -72(4) . .
N2A B1A C3A C4A 115(3) . .
B2A B1A C3A C8A -69(3) . .
C17A B1A C3A C8A 104(3) . .
N2A B1A C3A C8A -69(4) . .
B2A B1A C3A N1A -20(35) . .
C17A B1A C3A N1A 153(40) . .
N2A B1A C3A N1A -20(34) . .
B2A N1A C3A C4A 110(3) . .
N2A N1A C3A C4A 110(3) . .
C17A N1A C3A C4A -70(2) . .
B2A N1A C3A C8A -70(3) . .
N2A N1A C3A C8A -70(3) . .
C17A N1A C3A C8A 109.5(17) . .
B2A N1A C3A B1A 157(40) . .
N2A N1A C3A B1A 157(40) . .
C17A N1A C3A B1A -24(36) . .
C8A C3A C4A C5A -2.2(7) . .
B1A C3A C4A C5A 174.3(18) . .
N1A C3A C4A C5A 177.5(13) . .
C8A C3A C4A C9A 177.5(4) . .
B1A C3A C4A C9A -6.0(18) . .
N1A C3A C4A C9A -2.7(13) . .
C3A C4A C5A C6A -3.6(12) . .
C9A C4A C5A C6A 176.6(8) . .
C4A C5A C6A C7A 8.5(15) . .
C4A C5A C6A C10A -171.2(10) . .
C5A C6A C7A C8A -7.6(16) . .
C10A C6A C7A C8A 172.1(11) . .
C6A C7A C8A C3A 2.0(14) . .
C6A C7A C8A C11A -176.3(8) . .
C4A C3A C8A C7A 3.0(8) . .
B1A C3A C8A C7A -173.3(19) . .
N1A C3A C8A C7A -176.7(13) . .
C4A C3A C8A C11A -178.8(4) . .
B1A C3A C8A C11A 4.9(18) . .
N1A C3A C8A C11A 1.5(12) . .
C17A C12A C13A C14A -3.4(11) . .
B2A C12A C13A C14A 177(2) 2_665 .
N2A C12A C13A C14A 176.6(16) 2_665 .
C12A C13A C14A C15A 1.3(19) . .
C13A C14A C15A C16A 3(3) . .
C14A C15A C16A C17A -5(3) . .
C15A C16A C17A C12A 2.1(13) . .
C15A C16A C17A B1A -177(2) . .
C15A C16A C17A N1A -174.9(17) . .
C13A C12A C17A C16A 1.7(7) . .
B2A C12A C17A C16A -178.6(17) 2_665 .
N2A C12A C17A C16A -178.3(11) 2_665 .
C13A C12A C17A B1A -179.0(17) . .
B2A C12A C17A B1A 1(2) 2_665 .
N2A C12A C17A B1A 1.0(18) 2_665 .
C13A C12A C17A N1A 179.3(11) . .
B2A C12A C17A N1A -0.9(19) 2_665 .
N2A C12A C17A N1A -0.6(16) 2_665 .
B2A B1A C17A C16A 177.1(18) . .
C3A B1A C17A C16A 3(4) . .
N2A B1A C17A C16A 177.6(13) . .
B2A B1A C17A C12A -2(3) . .
C3A B1A C17A C12A -176(3) . .
N2A B1A C17A C12A -2(3) . .
B2A B1A C17A N1A 20(33) . .
C3A B1A C17A N1A -154(37) . .
N2A B1A C17A N1A 20(33) . .
B2A N1A C17A C16A 178(2) . .
N2A N1A C17A C16A 178.1(12) . .
C3A N1A C17A C16A -2(3) . .
B2A N1A C17A C12A 1(3) . .
N2A N1A C17A C12A 0.9(19) . .
C3A N1A C17A C12A -179.0(15) . .
B2A N1A C17A B1A -158(36) . .
N2A N1A C17A B1A -158(36) . .
C3A N1A C17A B1A 22(33) . .
B2B B1B N2B N1B -137(57) . .
C12B B1B N2B N1B -105(65) 2_665 .
C3B B1B N2B N1B 71(63) . .
B2B B1B N2B B2B -28(28) . 2_665
C12B B1B N2B B2B 4(4) 2_665 2_665
C3B B1B N2B B2B -179(2) . 2_665
B2B B1B N2B C17B 141(35) . .
C12B B1B N2B C17B 173(6) 2_665 .
C3B B1B N2B C17B -11(11) . .
B2B B1B N2B N2B -25(26) . 2_665
C12B B1B N2B N2B 7(6) 2_665 2_665
C3B B1B N2B N2B -177(3) . 2_665
B1B N2B N1B C3B -103(65) . .
B2B N2B N1B C3B -175(3) 2_665 .
C17B N2B N1B C3B 0(7) . .
N2B N2B N1B C3B -172(5) 2_665 .
B1B N2B N1B C12B 71(63) . 2_665
B2B N2B N1B C12B -1(3) 2_665 2_665
C17B N2B N1B C12B 174(5) . 2_665
N2B N2B N1B C12B 2(4) 2_665 2_665
B1B N2B N1B B2B 46(61) . .
B2B N2B N1B B2B -25(28) 2_665 .
C17B N2B N1B B2B 150(32) . .
N2B N2B N1B B2B -23(25) 2_665 .
N2B B1B B2B B2B 148(32) . 2_665
C12B B1B B2B B2B -1(3) 2_665 2_665
C3B B1B B2B B2B 179(4) . 2_665
N2B B1B B2B N2B 151(29) . 2_665
C12B B1B B2B N2B 2(2) 2_665 2_665
C3B B1B B2B N2B -178(2) . 2_665
N2B B1B B2B C17B -30(28) . .
C12B B1B B2B C17B -179(3) 2_665 .
C3B B1B B2B C17B 1(4) . .
N2B B1B B2B N1B 53(66) . .
C12B B1B B2B N1B -96(70) 2_665 .
C3B B1B B2B N1B 83(70) . .
N2B N1B B2B B2B 151(31) . 2_665
C3B N1B B2B B2B -176(3) . 2_665
C12B N1B B2B B2B -5(5) 2_665 2_665
N2B N1B B2B N2B 154(29) . 2_665
C3B N1B B2B N2B -174(4) . 2_665
C12B N1B B2B N2B -2(3) 2_665 2_665
N2B N1B B2B C17B -23(26) . .
C3B N1B B2B C17B 9(8) . .
C12B N1B B2B C17B -179(2) 2_665 .
N2B N1B B2B B1B -123(69) . .
C3B N1B B2B B1B -91(71) . .
C12B N1B B2B B1B 81(69) 2_665 .
N2B N1B C3B C8B 109(3) . .
C12B N1B C3B C8B -63(5) 2_665 .
B2B N1B C3B C8B 105(4) . .
N2B N1B C3B C4B -77(4) . .
C12B N1B C3B C4B 111(5) 2_665 .
B2B N1B C3B C4B -80(5) . .
N2B N1B C3B B1B 28(31) . .
C12B N1B C3B B1B -143(38) 2_665 .
B2B N1B C3B B1B 25(30) . .
N2B B1B C3B C8B 111(4) . .
B2B B1B C3B C8B 107(3) . .
C12B B1B C3B C8B -73(3) 2_665 .
N2B B1B C3B C4B -68(5) . .
B2B B1B C3B C4B -72(3) . .
C12B B1B C3B C4B 108(2) 2_665 .
N2B B1B C3B N1B -146(37) . .
B2B B1B C3B N1B -150(36) . .
C12B B1B C3B N1B 30(31) 2_665 .
C8B C3B C4B C5B 2.3(16) . .
N1B C3B C4B C5B -172(2) . .
B1B C3B C4B C5B -178.6(18) . .
C8B C3B C4B C9B -179.2(7) . .
N1B C3B C4B C9B 6(2) . .
B1B C3B C4B C9B -0.1(17) . .
C3B C4B C5B C6B 5(3) . .
C9B C4B C5B C6B -173.1(16) . .
C4B C5B C6B C7B -14(3) . .
C4B C5B C6B C10B 168.9(19) . .
C5B C6B C7B C8B 15(3) . .
C10B C6B C7B C8B -167.0(18) . .
C4B C3B C8B C7B -1.0(14) . .
N1B C3B C8B C7B 173(2) . .
B1B C3B C8B C7B 179.8(17) . .
C4B C3B C8B C11B 179.2(7) . .
N1B C3B C8B C11B -6(2) . .
B1B C3B C8B C11B 0.0(16) . .
C6B C7B C8B C3B -8(3) . .
C6B C7B C8B C11B 171.7(16) . .
C17B C12B C13B C14B 2.4(19) . .
N1B C12B C13B C14B -179(3) 2_665 .
B1B C12B C13B C14B -175(2) 2_665 .
C12B C13B C14B C15B -3(3) . .
C13B C14B C15B C16B 0(4) . .
C14B C15B C16B C17B 5(3) . .
C15B C16B C17B C12B -6(2) . .
C15B C16B C17B B2B 176(2) . .
C15B C16B C17B N2B 172(3) . .
C13B C12B C17B C16B 2.1(13) . .
N1B C12B C17B C16B -177(2) 2_665 .
B1B C12B C17B C16B -179.6(15) 2_665 .
C13B C12B C17B B2B -179.2(14) . .
N1B C12B C17B B2B 2(2) 2_665 .
B1B C12B C17B B2B -1(2) 2_665 .
C13B C12B C17B N2B -176.5(18) . .
N1B C12B C17B N2B 5(3) 2_665 .
B1B C12B C17B N2B 1.8(18) 2_665 .
B2B B2B C17B C16B -180(2) 2_665 .
N2B B2B C17B C16B 176.8(17) 2_665 .
B1B B2B C17B C16B -2(4) . .
N1B B2B C17B C16B -6(5) . .
B2B B2B C17B C12B 2(4) 2_665 .
N2B B2B C17B C12B -1.5(8) 2_665 .
B1B B2B C17B C12B 179(2) . .
N1B B2B C17B C12B 176(4) . .
B2B B2B C17B N2B -163(19) 2_665 .
N2B B2B C17B N2B -166(16) 2_665 .
B1B B2B C17B N2B 15(14) . .
N1B B2B C17B N2B 12(13) . .
B1B N2B C17B C16B 10(9) . .
N1B N2B C17B C16B 4(6) . .
B2B N2B C17B C16B 178.6(9) 2_665 .
N2B N2B C17B C16B 177(2) 2_665 .
B1B N2B C17B C12B -172(8) . .
N1B N2B C17B C12B -178(5) . .
B2B N2B C17B C12B -2.9(17) 2_665 .
N2B N2B C17B C12B -5(4) 2_665 .
B1B N2B C17B B2B -155(23) . .
N1B N2B C17B B2B -162(20) . .
B2B N2B C17B B2B 14(15) 2_665 .
N2B N2B C17B B2B 12(13) 2_665 .
