#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:58:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109805.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_7109805
loop_
_publ_author_name
'Daiki Kuzuhara'
'ZhaoLi Xue'
'Shigeki Mori'
'Tetsuo Okujima'
'Hidemitsu Uno'
'Naoki Aratani'
'Hiroko Yamada'
_publ_section_title
;
 Synthesis and properties of boron complexes of [14]triphyrins(2.1.1)
;
_journal_name_full               Chem.Commun.
_journal_page_first              8955
_journal_paper_doi               10.1039/c3cc44788j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C58 H37 B N3, 3(C H Cl3), B F4'
_chemical_formula_sum            'C61 H40 B2 Cl9 F4 N3'
_chemical_formula_weight         1231.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   18.9212(3)
_cell_length_b                   21.2650(3)
_cell_length_c                   13.7069(2)
_cell_measurement_reflns_used    32665
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.07
_cell_volume                     5515.10(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            53447
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6475
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+3.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                4855
_reflns_number_total             6475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44788j.txt
_cod_data_source_block           shelxl
_cod_database_code               7109805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.77708(5) 0.2500 0.19556(7) 0.0496(2) Uani 1 2 d S . .
Cl2 Cl 0.66230(6) 0.31732(6) 0.10459(7) 0.0949(4) Uani 1 1 d . . .
Cl3A Cl 0.80360(13) 0.44972(15) 0.9112(2) 0.0602(7) Uani 0.686(11) 1 d P A 1
Cl4A Cl 0.8506(3) 0.3635(2) 1.0527(3) 0.1256(19) Uani 0.686(11) 1 d P A 1
Cl5A Cl 0.95037(11) 0.44809(11) 0.95332(19) 0.0656(7) Uani 0.686(11) 1 d P A 1
Cl5B Cl 0.9540(3) 0.4340(8) 0.9917(15) 0.186(5) Uani 0.314(11) 1 d PD A 2
Cl3B Cl 0.8197(7) 0.4481(4) 0.8923(9) 0.114(3) Uani 0.314(11) 1 d PD A 2
Cl4B Cl 0.8520(3) 0.3635(2) 1.0519(4) 0.0488(14) Uani 0.314(11) 1 d PD A 2
F1 F 0.94430(10) 0.30205(9) 0.81465(13) 0.0714(6) Uani 1 1 d . . .
F2 F 1.04646(10) 0.2500 0.83274(16) 0.0656(7) Uani 1 2 d S . .
F3 F 0.96522(12) 0.2500 0.95524(14) 0.0584(6) Uani 1 2 d S . .
N1 N 1.03370(12) 0.2500 0.60145(17) 0.0263(5) Uani 1 2 d S . .
N2 N 0.92426(9) 0.31009(8) 0.59174(12) 0.0262(4) Uani 1 1 d . . .
C1 C 1.07107(11) 0.30267(10) 0.62438(14) 0.0281(4) Uani 1 1 d . . .
C2 C 1.03641(11) 0.36001(10) 0.63099(14) 0.0281(4) Uani 1 1 d . . .
C3 C 0.96276(11) 0.36169(10) 0.62000(14) 0.0268(4) Uani 1 1 d . . .
C4 C 0.91441(11) 0.41374(10) 0.63175(14) 0.0285(4) Uani 1 1 d . . .
C5 C 0.84644(11) 0.39154(10) 0.60573(14) 0.0288(4) Uani 1 1 d . . .
C6 C 0.85441(11) 0.32505(10) 0.57996(14) 0.0272(4) Uani 1 1 d . . .
C7 C 0.80160(10) 0.28321(10) 0.54567(14) 0.0271(4) Uani 1 1 d . . .
C8 C 1.26351(11) 0.28268(12) 0.69778(15) 0.0346(5) Uani 1 1 d . . .
H15 H 1.3059 0.3045 0.7131 0.042 Uiso 1 1 calc R . .
C9 C 1.20310(11) 0.31691(11) 0.67598(15) 0.0322(5) Uani 1 1 d . . .
H20 H 1.2031 0.3616 0.6774 0.039 Uiso 1 1 calc R . .
C10 C 1.14220(11) 0.28308(10) 0.65178(15) 0.0287(4) Uani 1 1 d . . .
C11 C 0.92470(12) 0.47595(10) 0.66212(15) 0.0323(5) Uani 1 1 d . . .
H22 H 0.9702 0.4906 0.6805 0.039 Uiso 1 1 calc R . .
C12 C 0.86667(12) 0.51545(11) 0.66465(16) 0.0354(5) Uani 1 1 d . . .
H13 H 0.8726 0.5580 0.6840 0.042 Uiso 1 1 calc R . .
C13 C 0.79947(12) 0.49372(11) 0.63917(17) 0.0366(5) Uani 1 1 d . . .
H21 H 0.7605 0.5219 0.6416 0.044 Uiso 1 1 calc R . .
C14 C 0.78827(12) 0.43212(11) 0.61053(16) 0.0341(5) Uani 1 1 d . . .
H10 H 0.7422 0.4177 0.5945 0.041 Uiso 1 1 calc R . .
C15 C 1.07461(11) 0.41742(10) 0.66323(15) 0.0293(4) Uani 1 1 d . . .
C16 C 1.10079(13) 0.46014(11) 0.59541(17) 0.0363(5) Uani 1 1 d . . .
H23 H 1.0971 0.4515 0.5276 0.044 Uiso 1 1 calc R . .
C17 C 1.13233(14) 0.51547(11) 0.62725(19) 0.0419(6) Uani 1 1 d . . .
H25 H 1.1503 0.5447 0.5810 0.050 Uiso 1 1 calc R . .
C18 C 1.13769(12) 0.52817(11) 0.72550(19) 0.0400(5) Uani 1 1 d . . .
H27 H 1.1583 0.5665 0.7468 0.048 Uiso 1 1 calc R . .
C19 C 1.11311(12) 0.48516(11) 0.79338(17) 0.0381(5) Uani 1 1 d . . .
H19 H 1.1176 0.4937 0.8611 0.046 Uiso 1 1 calc R . .
C20 C 1.08197(12) 0.42962(11) 0.76239(16) 0.0344(5) Uani 1 1 d . . .
H38 H 1.0657 0.3999 0.8089 0.041 Uiso 1 1 calc R . .
C21 C 0.73982(10) 0.31599(10) 0.49873(15) 0.0280(4) Uani 1 1 d . . .
C22 C 0.75119(12) 0.34321(10) 0.40820(15) 0.0299(4) Uani 1 1 d . . .
H9 H 0.7965 0.3404 0.3785 0.036 Uiso 1 1 calc R . .
C23 C 0.69717(13) 0.37443(11) 0.36086(17) 0.0388(5) Uani 1 1 d . . .
H26 H 0.7056 0.3932 0.2991 0.047 Uiso 1 1 calc R . .
C24 C 0.63085(13) 0.37852(12) 0.40282(18) 0.0404(5) Uani 1 1 d . . .
H31 H 0.5938 0.4000 0.3701 0.048 Uiso 1 1 calc R . .
C25 C 0.61890(12) 0.35110(11) 0.49278(18) 0.0381(5) Uani 1 1 d . . .
H28 H 0.5733 0.3533 0.5215 0.046 Uiso 1 1 calc R . .
C26 C 0.67302(11) 0.32054(11) 0.54125(16) 0.0349(5) Uani 1 1 d . . .
H36 H 0.6647 0.3026 0.6037 0.042 Uiso 1 1 calc R . .
C27 C 0.96299(15) 0.2500 0.4349(2) 0.0301(6) Uani 1 2 d S . .
C28 C 0.96438(13) 0.30590(12) 0.38141(17) 0.0401(5) Uani 1 1 d . . .
H34 H 0.9626 0.3449 0.4152 0.048 Uiso 1 1 calc R . .
C29 C 0.96836(15) 0.30620(13) 0.27949(18) 0.0487(6) Uani 1 1 d . . .
H35 H 0.9697 0.3450 0.2452 0.058 Uiso 1 1 calc R . .
C30 C 0.9703(2) 0.2500 0.2286(2) 0.0495(9) Uani 1 2 d S . .
H30 H 0.9730 0.2500 0.1594 0.059 Uiso 1 2 calc SR . .
C31A C 0.6861(3) 0.2500 0.1732(4) 0.0521(15) Uani 0.707(6) 2 d SP . 1
H39 H 0.6600 0.2500 0.2366 0.063 Uiso 0.707(6) 2 calc SPR . 1
C31B C 0.7152(8) 0.2500 0.0921(10) 0.063(4) Uani 0.293(6) 2 d SP . 2
H40 H 0.7410 0.2500 0.0284 0.076 Uiso 0.293(6) 2 calc SPR . 2
C32 C 0.87515(14) 0.40050(14) 0.9458(2) 0.0496(7) Uani 1 1 d D . .
H33 H 0.8827 0.3680 0.8941 0.060 Uiso 1 1 calc R A 1
B1 B 0.96001(17) 0.2500 0.5531(2) 0.0267(7) Uani 1 2 d S . .
B2 B 0.97643(18) 0.2500 0.8560(2) 0.0297(7) Uani 1 2 d S . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C31A Cl1 C31B 40.4(5) . .
C31B Cl2 C31A 41.2(5) . .
C1 N1 C1 110.7(2) . 8_565
C1 N1 B1 124.63(12) . .
C1 N1 B1 124.63(12) 8_565 .
C6 N2 C3 111.09(17) . .
C6 N2 B1 125.20(18) . .
C3 N2 B1 121.82(18) . .
N1 C1 C2 119.52(19) . .
N1 C1 C10 107.69(18) . .
C2 C1 C10 132.10(19) . .
C1 C2 C3 119.02(19) . .
C1 C2 C15 120.77(19) . .
C3 C2 C15 119.64(19) . .
N2 C3 C2 122.50(19) . .
N2 C3 C4 107.92(17) . .
C2 C3 C4 129.56(19) . .
C11 C4 C5 121.1(2) . .
C11 C4 C3 131.96(19) . .
C5 C4 C3 106.96(18) . .
C14 C5 C4 119.8(2) . .
C14 C5 C6 133.4(2) . .
C4 C5 C6 106.80(18) . .
N2 C6 C7 125.00(19) . .
N2 C6 C5 107.17(17) . .
C7 C6 C5 127.80(19) . .
C7 C7 C6 128.86(12) 8_565 .
C7 C7 C21 117.58(11) 8_565 .
C6 C7 C21 113.47(18) . .
C9 C8 C8 121.64(14) . 8_565
C9 C8 H15 119.2 . .
C8 C8 H15 119.2 8_565 .
C8 C9 C10 117.4(2) . .
C8 C9 H20 121.3 . .
C10 C9 H20 121.3 . .
C9 C10 C10 120.96(13) . 8_565
C9 C10 C1 132.4(2) . .
C10 C10 C1 106.60(12) 8_565 .
C12 C11 C4 118.1(2) . .
C12 C11 H22 121.0 . .
C4 C11 H22 121.0 . .
C11 C12 C13 121.0(2) . .
C11 C12 H13 119.5 . .
C13 C12 H13 119.5 . .
C14 C13 C12 121.5(2) . .
C14 C13 H21 119.2 . .
C12 C13 H21 119.2 . .
C13 C14 C5 118.5(2) . .
C13 C14 H10 120.8 . .
C5 C14 H10 120.8 . .
C20 C15 C16 119.7(2) . .
C20 C15 C2 119.51(19) . .
C16 C15 C2 120.74(19) . .
C17 C16 C15 119.7(2) . .
C17 C16 H23 120.1 . .
C15 C16 H23 120.1 . .
C18 C17 C16 120.3(2) . .
C18 C17 H25 119.8 . .
C16 C17 H25 119.8 . .
C17 C18 C19 120.2(2) . .
C17 C18 H27 119.9 . .
C19 C18 H27 119.9 . .
C18 C19 C20 120.0(2) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C15 120.1(2) . .
C19 C20 H38 120.0 . .
C15 C20 H38 120.0 . .
C22 C21 C26 119.06(19) . .
C22 C21 C7 117.09(18) . .
C26 C21 C7 123.86(19) . .
C23 C22 C21 120.4(2) . .
C23 C22 H9 119.8 . .
C21 C22 H9 119.8 . .
C22 C23 C24 120.4(2) . .
C22 C23 H26 119.8 . .
C24 C23 H26 119.8 . .
C25 C24 C23 119.5(2) . .
C25 C24 H31 120.2 . .
C23 C24 H31 120.2 . .
C24 C25 C26 120.4(2) . .
C24 C25 H28 119.8 . .
C26 C25 H28 119.8 . .
C25 C26 C21 120.2(2) . .
C25 C26 H36 119.9 . .
C21 C26 H36 119.9 . .
C28 C27 C28 116.6(3) 8_565 .
C28 C27 B1 121.70(14) 8_565 .
C28 C27 B1 121.70(14) . .
C27 C28 C29 122.0(2) . .
C27 C28 H34 119.0 . .
C29 C28 H34 119.0 . .
C30 C29 C28 120.0(3) . .
C30 C29 H35 120.0 . .
C28 C29 H35 120.0 . .
C29 C30 C29 119.4(3) . 8_565
C29 C30 H30 120.3 . .
C29 C30 H30 120.3 8_565 .
Cl1 C31A Cl2 110.1(2) . 8_565
Cl1 C31A Cl2 110.1(2) . .
Cl2 C31A Cl2 107.8(3) 8_565 .
Cl1 C31A H39 109.6 . .
Cl2 C31A H39 109.6 8_565 .
Cl2 C31A H39 109.6 . .
Cl2 C31B Cl2 109.3(9) 8_565 .
Cl2 C31B Cl1 106.7(5) 8_565 .
Cl2 C31B Cl1 106.7(5) . .
Cl2 C31B H40 111.3 8_565 .
Cl2 C31B H40 111.3 . .
Cl1 C31B H40 111.3 . .
Cl3B C32 Cl4B 120.2(6) . .
Cl3B C32 Cl4A 119.5(6) . .
Cl4B C32 Cl4A 0.8(3) . .
Cl3B C32 Cl5A 101.0(4) . .
Cl4B C32 Cl5A 115.1(2) . .
Cl4A C32 Cl5A 115.6(2) . .
Cl3B C32 Cl5B 116.8(7) . .
Cl4B C32 Cl5B 95.7(8) . .
Cl4A C32 Cl5B 96.2(8) . .
Cl5A C32 Cl5B 19.9(8) . .
Cl3B C32 Cl3A 12.7(6) . .
Cl4B C32 Cl3A 107.7(2) . .
Cl4A C32 Cl3A 106.9(3) . .
Cl5A C32 Cl3A 107.2(2) . .
Cl5B C32 Cl3A 120.0(6) . .
Cl3B C32 H33 101.6 . .
Cl4B C32 H33 108.8 . .
Cl4A C32 H33 109.0 . .
Cl5A C32 H33 109.0 . .
Cl5B C32 H33 114.3 . .
Cl3A C32 H33 109.0 . .
N2 B1 N2 112.2(2) 8_565 .
N2 B1 N1 104.41(16) 8_565 .
N2 B1 N1 104.41(16) . .
N2 B1 C27 111.05(15) 8_565 .
N2 B1 C27 111.05(15) . .
N1 B1 C27 113.4(2) . .
F2 B2 F3 112.4(3) . .
F2 B2 F1 109.36(19) . 8_565
F3 B2 F1 109.68(19) . 8_565
F2 B2 F1 109.36(19) . .
F3 B2 F1 109.68(19) . .
F1 B2 F1 106.2(3) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C31A 1.748(6) .
Cl1 C31B 1.838(14) .
Cl2 C31B 1.755(9) .
Cl2 C31A 1.771(3) .
Cl3A C32 1.776(4) .
Cl4A C32 1.727(5) .
Cl5A C32 1.749(3) .
Cl5B C32 1.768(7) .
Cl3B C32 1.632(9) .
Cl4B C32 1.709(5) .
F1 B2 1.384(3) .
F2 B2 1.363(4) .
F3 B2 1.377(4) .
N1 C1 1.361(3) .
N1 C1 1.361(3) 8_565
N1 B1 1.544(4) .
N2 C6 1.369(3) .
N2 C3 1.373(3) .
N2 B1 1.540(2) .
C1 C2 1.387(3) .
C1 C10 1.458(3) .
C2 C3 1.402(3) .
C2 C15 1.486(3) .
C3 C4 1.445(3) .
C4 C11 1.401(3) .
C4 C5 1.416(3) .
C5 C14 1.400(3) .
C5 C6 1.465(3) .
C6 C7 1.418(3) .
C7 C7 1.412(4) 8_565
C7 C21 1.506(3) .
C8 C9 1.388(3) .
C8 C8 1.390(5) 8_565
C8 H15 0.9500 .
C9 C10 1.398(3) .
C9 H20 0.9500 .
C10 C10 1.407(4) 8_565
C11 C12 1.383(3) .
C11 H22 0.9500 .
C12 C13 1.397(3) .
C12 H13 0.9500 .
C13 C14 1.384(3) .
C13 H21 0.9500 .
C14 H10 0.9500 .
C15 C20 1.391(3) .
C15 C16 1.391(3) .
C16 C17 1.390(3) .
C16 H23 0.9500 .
C17 C18 1.377(4) .
C17 H25 0.9500 .
C18 C19 1.385(3) .
C18 H27 0.9500 .
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 H38 0.9500 .
C21 C22 1.386(3) .
C21 C26 1.395(3) .
C22 C23 1.381(3) .
C22 H9 0.9500 .
C23 C24 1.383(4) .
C23 H26 0.9500 .
C24 C25 1.383(4) .
C24 H31 0.9500 .
C25 C26 1.383(3) .
C25 H28 0.9500 .
C26 H36 0.9500 .
C27 C28 1.397(3) 8_565
C27 C28 1.397(3) .
C27 B1 1.620(4) .
C28 C29 1.399(3) .
C28 H34 0.9500 .
C29 C30 1.384(3) .
C29 H35 0.9500 .
C30 C29 1.384(3) 8_565
C30 H30 0.9500 .
C31A Cl2 1.771(3) 8_565
C31A H39 1.0000 .
C31B Cl2 1.755(9) 8_565
C31B H40 1.0000 .
C32 H33 1.0000 .
B1 N2 1.540(2) 8_565
B2 F1 1.384(3) 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_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 N1 C1 C2 -163.19(14) 8_565 .
B1 N1 C1 C2 18.6(3) . .
C1 N1 C1 C10 8.4(3) 8_565 .
B1 N1 C1 C10 -169.8(2) . .
N1 C1 C2 C3 4.1(3) . .
C10 C1 C2 C3 -165.2(2) . .
N1 C1 C2 C15 175.30(19) . .
C10 C1 C2 C15 6.1(3) . .
C6 N2 C3 C2 -175.82(18) . .
B1 N2 C3 C2 -10.7(3) . .
C6 N2 C3 C4 2.6(2) . .
B1 N2 C3 C4 167.67(19) . .
C1 C2 C3 N2 -7.8(3) . .
C15 C2 C3 N2 -179.10(18) . .
C1 C2 C3 C4 174.2(2) . .
C15 C2 C3 C4 2.8(3) . .
N2 C3 C4 C11 177.7(2) . .
C2 C3 C4 C11 -4.1(4) . .
N2 C3 C4 C5 -2.2(2) . .
C2 C3 C4 C5 176.1(2) . .
C11 C4 C5 C14 -0.2(3) . .
C3 C4 C5 C14 179.69(18) . .
C11 C4 C5 C6 -178.83(18) . .
C3 C4 C5 C6 1.1(2) . .
C3 N2 C6 C7 176.07(19) . .
B1 N2 C6 C7 11.6(3) . .
C3 N2 C6 C5 -1.9(2) . .
B1 N2 C6 C5 -166.38(19) . .
C14 C5 C6 N2 -177.9(2) . .
C4 C5 C6 N2 0.5(2) . .
C14 C5 C6 C7 4.2(4) . .
C4 C5 C6 C7 -177.45(19) . .
N2 C6 C7 C7 21.8(3) . 8_565
C5 C6 C7 C7 -160.64(14) . 8_565
N2 C6 C7 C21 -154.69(19) . .
C5 C6 C7 C21 22.9(3) . .
C8 C8 C9 C10 -1.4(2) 8_565 .
C8 C9 C10 C10 1.3(2) . 8_565
C8 C9 C10 C1 -179.3(2) . .
N1 C1 C10 C9 175.5(2) . .
C2 C1 C10 C9 -14.3(4) . .
N1 C1 C10 C10 -4.99(17) . 8_565
C2 C1 C10 C10 165.2(2) . 8_565
C5 C4 C11 C12 -0.9(3) . .
C3 C4 C11 C12 179.2(2) . .
C4 C11 C12 C13 1.0(3) . .
C11 C12 C13 C14 0.0(4) . .
C12 C13 C14 C5 -1.1(3) . .
C4 C5 C14 C13 1.2(3) . .
C6 C5 C14 C13 179.4(2) . .
C1 C2 C15 C20 -84.5(3) . .
C3 C2 C15 C20 86.7(3) . .
C1 C2 C15 C16 97.8(3) . .
C3 C2 C15 C16 -91.0(3) . .
C20 C15 C16 C17 -1.8(3) . .
C2 C15 C16 C17 175.9(2) . .
C15 C16 C17 C18 -0.1(4) . .
C16 C17 C18 C19 1.5(4) . .
C17 C18 C19 C20 -1.1(4) . .
C18 C19 C20 C15 -0.8(4) . .
C16 C15 C20 C19 2.2(3) . .
C2 C15 C20 C19 -175.5(2) . .
C7 C7 C21 C22 -105.19(17) 8_565 .
C6 C7 C21 C22 71.7(2) . .
C7 C7 C21 C26 75.2(2) 8_565 .
C6 C7 C21 C26 -107.9(2) . .
C26 C21 C22 C23 0.1(3) . .
C7 C21 C22 C23 -179.61(19) . .
C21 C22 C23 C24 -0.5(3) . .
C22 C23 C24 C25 0.0(4) . .
C23 C24 C25 C26 0.9(4) . .
C24 C25 C26 C21 -1.3(4) . .
C22 C21 C26 C25 0.9(3) . .
C7 C21 C26 C25 -179.5(2) . .
C28 C27 C28 C29 -1.2(5) 8_565 .
B1 C27 C28 C29 178.7(3) . .
C27 C28 C29 C30 0.6(4) . .
C28 C29 C30 C29 0.0(6) . 8_565
C31B Cl1 C31A Cl2 59.4(2) . 8_565
C31B Cl1 C31A Cl2 -59.4(2) . .
C31B Cl2 C31A Cl1 62.5(7) . .
C31B Cl2 C31A Cl2 -57.7(7) . 8_565
C31A Cl2 C31B Cl2 59.3(6) . 8_565
C31A Cl2 C31B Cl1 -55.8(6) . .
C31A Cl1 C31B Cl2 -58.4(6) . 8_565
C31A Cl1 C31B Cl2 58.4(6) . .
C6 N2 B1 N2 -57.4(3) . 8_565
C3 N2 B1 N2 139.72(18) . 8_565
C6 N2 B1 N1 -169.85(18) . .
C3 N2 B1 N1 27.3(3) . .
C6 N2 B1 C27 67.5(3) . .
C3 N2 B1 C27 -95.4(2) . .
C1 N1 B1 N2 -150.0(2) . 8_565
C1 N1 B1 N2 32.1(3) 8_565 8_565
C1 N1 B1 N2 -32.1(3) . .
C1 N1 B1 N2 150.0(2) 8_565 .
C1 N1 B1 C27 89.0(2) . .
C1 N1 B1 C27 -89.0(2) 8_565 .
C28 C27 B1 N2 -27.3(4) 8_565 8_565
C28 C27 B1 N2 152.8(2) . 8_565
C28 C27 B1 N2 -152.8(2) 8_565 .
C28 C27 B1 N2 27.3(4) . .
C28 C27 B1 N1 90.0(2) 8_565 .
C28 C27 B1 N1 -90.0(2) . .
