#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/43/1514382.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_1514382
loop_
_publ_author_name
'Nawn, Graeme'
'Oakley, Simon R.'
'Majewski, Marek B.'
'McDonald, Robert'
'Patrick, Brian O.'
'Hicks, Robin G.'
_publ_section_title
;
 Redox-active, near-infrared dyes based on ‘Nindigo’
 (indigo-N,N′-diarylimine) boron chelate complexes
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              612
_journal_paper_doi               10.1039/c2sc21307a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C30.5 H24 B Cl F2 N4'
_chemical_formula_weight         530.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.419(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.428(2)
_cell_length_b                   11.5134(7)
_cell_length_c                   13.9925(9)
_cell_measurement_reflns_used    4596
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.29
_cell_volume                     5013.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17041
_diffrn_reflns_theta_full        23.08
_diffrn_reflns_theta_max         23.08
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0503P)²+15.9227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2278
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21307a.txt
_cod_data_source_block           rh088
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30.50 H24 B Cl F2 N4'
_cod_database_code               1514382
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
C11 C 0.22613(11) 0.0677(3) 0.1386(3) 0.0159(9) Uani 1 1 d .
C12 C 0.18088(11) 0.0581(3) 0.1273(3) 0.0172(9) Uani 1 1 d .
C13 C 0.17172(11) -0.0672(3) 0.1154(3) 0.0170(9) Uani 1 1 d .
C14 C 0.21004(11) -0.1205(3) 0.1209(3) 0.0179(9) Uani 1 1 d .
C15 C 0.21254(12) -0.2398(3) 0.1109(3) 0.0198(9) Uani 1 1 d .
H15 H 0.2384 -0.2757 0.1131 0.024 Uiso 1 1 calc R
C16 C 0.17618(12) -0.3044(3) 0.0975(3) 0.0248(10) Uani 1 1 d .
H16 H 0.1771 -0.3863 0.0903 0.030 Uiso 1 1 calc R
C17 C 0.13847(12) -0.2526(3) 0.0944(3) 0.0255(10) Uani 1 1 d .
H17 H 0.1140 -0.2995 0.0858 0.031 Uiso 1 1 calc R
C18 C 0.13583(12) -0.1333(3) 0.1036(3) 0.0229(10) Uani 1 1 d .
H18 H 0.1099 -0.0979 0.1019 0.027 Uiso 1 1 calc R
C21 C 0.25029(11) 0.1647(3) 0.1435(3) 0.0158(9) Uani 1 1 d .
C22 C 0.29163(11) 0.1605(3) 0.1398(3) 0.0158(9) Uani 1 1 d .
C23 C 0.30441(11) 0.2787(3) 0.1337(3) 0.0159(9) Uani 1 1 d .
C24 C 0.26968(11) 0.3476(3) 0.1352(3) 0.0180(9) Uani 1 1 d .
C25 C 0.27032(12) 0.4688(3) 0.1294(3) 0.0186(9) Uani 1 1 d .
H25 H 0.2463 0.5139 0.1282 0.022 Uiso 1 1 calc R
C26 C 0.30662(12) 0.5202(3) 0.1256(3) 0.0201(9) Uani 1 1 d .
H26 H 0.3078 0.6024 0.1211 0.024 Uiso 1 1 calc R
C27 C 0.34214(12) 0.4540(3) 0.1280(3) 0.0216(9) Uani 1 1 d .
H27 H 0.3672 0.4921 0.1272 0.026 Uiso 1 1 calc R
C28 C 0.34128(12) 0.3340(3) 0.1317(3) 0.0206(9) Uani 1 1 d .
H28 H 0.3654 0.2898 0.1329 0.025 Uiso 1 1 calc R
C31 C 0.11747(11) 0.1507(3) 0.1240(3) 0.0191(9) Uani 1 1 d .
C32 C 0.10616(12) 0.2029(3) 0.1998(3) 0.0240(10) Uani 1 1 d .
H32 H 0.1278 0.2336 0.2593 0.029 Uiso 1 1 calc R
C33 C 0.06368(12) 0.2106(3) 0.1891(3) 0.0281(10) Uani 1 1 d .
H33 H 0.0566 0.2441 0.2430 0.034 Uiso 1 1 calc R
C34 C 0.03095(12) 0.1708(3) 0.1021(3) 0.0257(10) Uani 1 1 d .
C35 C 0.04273(12) 0.1221(3) 0.0258(3) 0.0255(10) Uani 1 1 d .
H35 H 0.0210 0.0950 -0.0353 0.031 Uiso 1 1 calc R
C36 C 0.08509(11) 0.1121(3) 0.0360(3) 0.0226(9) Uani 1 1 d .
H36 H 0.0922 0.0785 -0.0178 0.027 Uiso 1 1 calc R
C37 C -0.01539(12) 0.1804(4) 0.0910(3) 0.0386(12) Uani 1 1 d .
H37A H -0.0337 0.1747 0.0183 0.058 Uiso 1 1 calc R
H37B H -0.0202 0.2553 0.1183 0.058 Uiso 1 1 calc R
H37C H -0.0224 0.1173 0.1292 0.058 Uiso 1 1 calc R
C41 C 0.35039(11) 0.0519(3) 0.1250(3) 0.0176(9) Uani 1 1 d .
C42 C 0.38679(12) 0.0040(4) 0.1966(3) 0.0315(11) Uani 1 1 d .
H42 H 0.3864 -0.0238 0.2601 0.038 Uiso 1 1 calc R
C43 C 0.42382(13) -0.0033(4) 0.1753(3) 0.0378(12) Uani 1 1 d .
H43 H 0.4488 -0.0366 0.2249 0.045 Uiso 1 1 calc R
C44 C 0.42569(13) 0.0363(3) 0.0843(3) 0.0300(11) Uani 1 1 d .
C45 C 0.38906(12) 0.0835(3) 0.0137(3) 0.0245(10) Uani 1 1 d .
H45 H 0.3896 0.1118 -0.0496 0.029 Uiso 1 1 calc R
C46 C 0.35173(12) 0.0906(3) 0.0328(3) 0.0206(9) Uani 1 1 d .
H46 H 0.3266 0.1223 -0.0176 0.025 Uiso 1 1 calc R
C47 C 0.46603(14) 0.0270(4) 0.0601(4) 0.0495(14) Uani 1 1 d .
H47A H 0.4908 0.0146 0.1238 0.074 Uiso 1 1 calc R
H47B H 0.4701 0.0990 0.0273 0.074 Uiso 1 1 calc R
H47C H 0.4634 -0.0385 0.0136 0.074 Uiso 1 1 calc R
C48 C 0.0000 0.2080(7) -0.2500 0.098(4) Uani 1 2 d S
H48A H 0.0112 0.2583 -0.1886 0.117 Uiso 0.50 1 calc PR
H48B H -0.0112 0.2583 -0.3114 0.117 Uiso 0.50 1 calc PR
B1 B 0.29160(13) -0.0578(4) 0.1653(3) 0.0185(10) Uani 1 1 d .
N11 N 0.24329(9) -0.0390(3) 0.1374(2) 0.0172(7) Uani 1 1 d .
N12 N 0.16105(9) 0.1513(3) 0.1360(2) 0.0178(7) Uani 1 1 d .
N21 N 0.23737(10) 0.2793(3) 0.1408(2) 0.0175(8) Uani 1 1 d .
N22 N 0.31102(9) 0.0574(3) 0.1426(2) 0.0168(7) Uani 1 1 d .
F1 F 0.31102(6) -0.08140(18) 0.27145(15) 0.0248(6) Uani 1 1 d .
F2 F 0.29971(6) -0.14837(18) 0.11152(16) 0.0265(6) Uani 1 1 d .
Cl1 Cl -0.04131(5) 0.1193(2) -0.24169(12) 0.1013(7) Uani 1 1 d .
H21N H 0.2142(12) 0.303(3) 0.157(3) 0.025(11) Uiso 1 1 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
N11 C11 C21 119.7(3) . .
N11 C11 C12 110.8(3) . .
C21 C11 C12 129.4(3) . .
N12 C12 C11 118.2(3) . .
N12 C12 C13 137.1(3) . .
C11 C12 C13 104.4(3) . .
C18 C13 C14 120.3(3) . .
C18 C13 C12 133.7(3) . .
C14 C13 C12 106.0(3) . .
C15 C14 C13 121.2(3) . .
C15 C14 N11 127.1(3) . .
C13 C14 N11 111.7(3) . .
C16 C15 C14 117.8(3) . .
C16 C15 H15 121.1 . .
C14 C15 H15 121.1 . .
C15 C16 C17 121.4(4) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C16 C17 C18 120.9(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C13 C18 C17 118.4(4) . .
C13 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C11 C21 N21 127.3(3) . .
C11 C21 C22 122.8(3) . .
N21 C21 C22 109.5(3) . .
N22 C22 C21 120.0(3) . .
N22 C22 C23 133.3(3) . .
C21 C22 C23 106.7(3) . .
C28 C23 C24 118.7(3) . .
C28 C23 C22 135.7(3) . .
C24 C23 C22 105.5(3) . .
N21 C24 C25 127.6(3) . .
N21 C24 C23 110.4(3) . .
C25 C24 C23 122.0(3) . .
C26 C25 C24 117.8(3) . .
C26 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C25 C26 C27 121.3(4) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 121.0(4) . .
C28 C27 H27 119.5 . .
C26 C27 H27 119.5 . .
C27 C28 C23 119.1(3) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
C36 C31 C32 118.5(3) . .
C36 C31 N12 123.3(3) . .
C32 C31 N12 117.8(3) . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 121.8(4) . .
C32 C33 H33 119.1 . .
C34 C33 H33 119.1 . .
C33 C34 C35 117.1(3) . .
C33 C34 C37 121.4(4) . .
C35 C34 C37 121.5(4) . .
C36 C35 C34 121.7(4) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C35 C36 C31 120.5(4) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C42 C41 C46 119.1(3) . .
C42 C41 N22 121.2(3) . .
C46 C41 N22 119.6(3) . .
C43 C42 C41 119.5(4) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C44 C43 C42 121.9(4) . .
C44 C43 H43 119.0 . .
C42 C43 H43 119.0 . .
C45 C44 C43 117.8(4) . .
C45 C44 C47 120.1(4) . .
C43 C44 C47 122.0(4) . .
C46 C45 C44 121.2(4) . .
C46 C45 H45 119.4 . .
C44 C45 H45 119.4 . .
C45 C46 C41 120.4(4) . .
C45 C46 H46 119.8 . .
C41 C46 H46 119.8 . .
C44 C47 H47A 109.5 . .
C44 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C44 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
Cl1 C48 Cl1 108.9(4) . 2_554
Cl1 C48 H48A 109.9 . .
Cl1 C48 H48A 109.9 2_554 .
Cl1 C48 H48B 109.9 . .
Cl1 C48 H48B 109.9 2_554 .
H48A C48 H48B 108.3 . .
F2 B1 F1 108.9(3) . .
F2 B1 N11 111.7(3) . .
F1 B1 N11 109.4(3) . .
F2 B1 N22 110.8(3) . .
F1 B1 N22 108.2(3) . .
N11 B1 N22 107.9(3) . .
C11 N11 C14 107.0(3) . .
C11 N11 B1 122.3(3) . .
C14 N11 B1 130.1(3) . .
C12 N12 C31 122.1(3) . .
C24 N21 C21 107.8(3) . .
C24 N21 H21N 126(2) . .
C21 N21 H21N 124(2) . .
C22 N22 C41 119.9(3) . .
C22 N22 B1 121.6(3) . .
C41 N22 B1 118.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 N11 1.358(5) .
C11 C21 1.366(5) .
C11 C12 1.466(5) .
C12 N12 1.290(5) .
C12 C13 1.472(5) .
C13 C18 1.379(5) .
C13 C14 1.397(5) .
C14 C15 1.386(5) .
C14 N11 1.408(4) .
C15 C16 1.379(5) .
C15 H15 0.9500 .
C16 C17 1.381(5) .
C16 H16 0.9500 .
C17 C18 1.386(5) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C21 N21 1.384(5) .
C21 C22 1.403(5) .
C22 N22 1.346(5) .
C22 C23 1.438(5) .
C23 C28 1.397(5) .
C23 C24 1.413(5) .
C24 N21 1.362(5) .
C24 C25 1.398(5) .
C25 C26 1.369(5) .
C25 H25 0.9500 .
C26 C27 1.401(5) .
C26 H26 0.9500 .
C27 C28 1.383(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C31 C36 1.382(5) .
C31 C32 1.387(5) .
C31 N12 1.404(4) .
C32 C33 1.375(5) .
C32 H32 0.9500 .
C33 C34 1.384(5) .
C33 H33 0.9500 .
C34 C35 1.384(5) .
C34 C37 1.503(5) .
C35 C36 1.375(5) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C41 C42 1.378(5) .
C41 C46 1.380(5) .
C41 N22 1.426(4) .
C42 C43 1.377(5) .
C42 H42 0.9500 .
C43 C44 1.375(6) .
C43 H43 0.9500 .
C44 C45 1.374(5) .
C44 C47 1.509(5) .
C45 C46 1.371(5) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 Cl1 1.755(5) .
C48 Cl1 1.755(5) 2_554
C48 H48A 0.9900 .
C48 H48B 0.9900 .
B1 F2 1.370(5) .
B1 F1 1.413(5) .
B1 N11 1.532(5) .
B1 N22 1.559(5) .
N21 H21N 0.93(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
N11 C11 C12 N12 174.0(3)
C21 C11 C12 N12 -10.2(6)
N11 C11 C12 C13 -1.9(4)
C21 C11 C12 C13 173.9(3)
N12 C12 C13 C18 3.9(7)
C11 C12 C13 C18 178.6(4)
N12 C12 C13 C14 -174.3(4)
C11 C12 C13 C14 0.4(4)
C18 C13 C14 C15 2.4(5)
C12 C13 C14 C15 -179.1(3)
C18 C13 C14 N11 -177.3(3)
C12 C13 C14 N11 1.2(4)
C13 C14 C15 C16 -1.4(5)
N11 C14 C15 C16 178.4(3)
C14 C15 C16 C17 -0.1(6)
C15 C16 C17 C18 0.6(6)
C14 C13 C18 C17 -1.9(5)
C12 C13 C18 C17 -179.9(4)
C16 C17 C18 C13 0.4(6)
N11 C11 C21 N21 176.9(3)
C12 C11 C21 N21 1.4(6)
N11 C11 C21 C22 4.9(5)
C12 C11 C21 C22 -170.6(3)
C11 C21 C22 N22 -7.5(5)
N21 C21 C22 N22 179.3(3)
C11 C21 C22 C23 172.8(3)
N21 C21 C22 C23 -0.4(4)
N22 C22 C23 C28 -2.5(7)
C21 C22 C23 C28 177.2(4)
N22 C22 C23 C24 -179.1(4)
C21 C22 C23 C24 0.5(4)
C28 C23 C24 N21 -177.8(3)
C22 C23 C24 N21 -0.5(4)
C28 C23 C24 C25 3.4(5)
C22 C23 C24 C25 -179.3(3)
N21 C24 C25 C26 179.2(3)
C23 C24 C25 C26 -2.1(5)
C24 C25 C26 C27 -0.4(5)
C25 C26 C27 C28 1.7(5)
C26 C27 C28 C23 -0.5(5)
C24 C23 C28 C27 -2.0(5)
C22 C23 C28 C27 -178.3(4)
C36 C31 C32 C33 3.1(6)
N12 C31 C32 C33 176.4(4)
C31 C32 C33 C34 -2.3(6)
C32 C33 C34 C35 0.3(6)
C32 C33 C34 C37 -179.6(4)
C33 C34 C35 C36 0.8(6)
C37 C34 C35 C36 -179.3(4)
C34 C35 C36 C31 0.1(6)
C32 C31 C36 C35 -2.1(6)
N12 C31 C36 C35 -174.9(4)
C46 C41 C42 C43 0.6(6)
N22 C41 C42 C43 177.9(4)
C41 C42 C43 C44 0.2(7)
C42 C43 C44 C45 -0.3(7)
C42 C43 C44 C47 -179.2(4)
C43 C44 C45 C46 -0.3(6)
C47 C44 C45 C46 178.5(4)
C44 C45 C46 C41 1.1(6)
C42 C41 C46 C45 -1.3(6)
N22 C41 C46 C45 -178.6(3)
C21 C11 N11 C14 -173.7(3)
C12 C11 N11 C14 2.6(4)
C21 C11 N11 B1 14.0(5)
C12 C11 N11 B1 -169.7(3)
C15 C14 N11 C11 177.9(3)
C13 C14 N11 C11 -2.4(4)
C15 C14 N11 B1 -10.6(6)
C13 C14 N11 B1 169.1(3)
F2 B1 N11 C11 -148.2(3)
F1 B1 N11 C11 91.3(4)
N22 B1 N11 C11 -26.2(4)
F2 B1 N11 C14 41.5(5)
F1 B1 N11 C14 -79.1(4)
N22 B1 N11 C14 163.5(3)
C11 C12 N12 C31 178.5(3)
C13 C12 N12 C31 -7.3(6)
C36 C31 N12 C12 -57.5(5)
C32 C31 N12 C12 129.6(4)
C25 C24 N21 C21 179.0(3)
C23 C24 N21 C21 0.2(4)
C11 C21 N21 C24 -172.8(3)
C22 C21 N21 C24 0.1(4)
C21 C22 N22 C41 171.6(3)
C23 C22 N22 C41 -8.8(6)
C21 C22 N22 B1 -8.6(5)
C23 C22 N22 B1 171.0(4)
C42 C41 N22 C22 123.0(4)
C46 C41 N22 C22 -59.8(5)
C42 C41 N22 B1 -56.8(5)
C46 C41 N22 B1 120.4(4)
F2 B1 N22 C22 145.9(3)
F1 B1 N22 C22 -94.9(4)
N11 B1 N22 C22 23.3(4)
F2 B1 N22 C41 -34.4(4)
F1 B1 N22 C41 84.9(4)
N11 B1 N22 C41 -156.9(3)
