#------------------------------------------------------------------------------
#$Date: 2019-09-25 12:35:10 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234147.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_7234147
loop_
_publ_author_name
'Xiaolin Zhu'
'Hai Huang'
'Rui Liu'
'Xiaodong Jin'
'Yuhao Li'
'Danfeng Wang'
'Qiang Wang'
'Hongjun Zhu'
_publ_section_title
;
 Aza-boron-diquinomethene complexes bearing N-aryl chromophores:
 synthesis, crystal structures, tunable photophysics, the protonation
 effect and their application as pH sensors
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3774
_journal_page_last               3782
_journal_paper_doi               10.1039/C4TC02955K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C42 H26 B F2 N5 S2'
_chemical_formula_weight         713.610
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.053(14)
_cell_angle_beta                 95.703(13)
_cell_angle_gamma                95.546(12)
_cell_formula_units_Z            2
_cell_length_a                   8.2448(13)
_cell_length_b                   13.187(2)
_cell_length_c                   19.061(3)
_cell_volume                     2016.7(6)
_refine_ls_R_factor_all          0.169
_cod_data_source_file            J-Mater-Chem-C-2015-3-3774.cif
_cod_data_source_block           1-sr
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               7234147
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
S1 S 1.2218(3) 0.1286(2) 0.1157(1) 1.000 2 i d Uani 0.1043(8)
S2 S 0.1920(3) 0.5920(2) 0.9131(1) 1.000 2 i d Uani 0.11400
F2 F 0.8396(4) 0.2560(2) 0.5724(2) 1.000 2 i d Uani 0.0637(10)
F1 F 0.5883(4) 0.2330(3) 0.5081(2) 1.000 2 i d Uani 0.0645(9)
N2 N 0.7486(5) 0.0884(4) 0.4987(3) 1.000 2 i d Uani 0.0493(12)
N3 N 0.6636(6) -0.0226(4) 0.5772(3) 1.000 2 i d Uani 0.0539(13)
N4 N 0.6201(5) 0.1557(4) 0.6120(3) 1.000 2 i d Uani 0.0516(12)
C21 C 0.7282(7) -0.0039(5) 0.5168(3) 1.000 2 i d Uani 0.0552(16)
C16 C 0.8211(7) 0.1004(5) 0.4363(3) 1.000 2 i d Uani 0.0525(15)
N5 N 0.3537(7) 0.4524(4) 0.8036(3) 1.000 2 i d Uani 0.0645(14)
C13 C 0.9718(7) 0.1197(5) 0.3142(3) 1.000 2 i d Uani 0.0538(15)
C22 C 0.6102(7) 0.0550(5) 0.6220(3) 1.000 2 i d Uani 0.0515(15)
N1 N 1.0492(6) 0.1300(4) 0.2502(3) 1.000 2 i d Uani 0.0612(14)
C23 C 0.5356(7) 0.0274(5) 0.6810(4) 1.000 2 i d Uani 0.0631(18)
H23 H 0.5302 -0.0408 0.6880 1.000 2 i calc Uiso 0.07600
C17 C 0.8821(7) 0.0138(4) 0.3963(3) 1.000 2 i d Uani 0.0493(14)
C15 C 0.8423(7) 0.1969(5) 0.4143(3) 1.000 2 i d Uani 0.0574(16)
H15 H 0.8064 0.2551 0.4405 1.000 2 i calc Uiso 0.06900
C7 C 1.2086(7) 0.1851(4) 0.2600(4) 1.000 2 i d Uani 0.0564(16)
C28 C 0.5059(8) 0.4030(5) 0.6992(4) 1.000 2 i d Uani 0.069(2)
H28 H 0.5151 0.4718 0.6935 1.000 2 i calc Uiso 0.08300
C30 C 0.4160(7) 0.2763(5) 0.7640(4) 1.000 2 i d Uani 0.0627(17)
H30 H 0.3634 0.2572 0.8015 1.000 2 i calc Uiso 0.07500
C18 C 0.9541(7) 0.0266(5) 0.3337(3) 1.000 2 i d Uani 0.0597(16)
H18 H 0.9896 -0.0302 0.3057 1.000 2 i calc Uiso 0.07200
C19 C 0.8580(7) -0.0816(5) 0.4179(3) 1.000 2 i d Uani 0.0572(16)
H19 H 0.8962 -0.1390 0.3918 1.000 2 i calc Uiso 0.06900
C27 C 0.5697(7) 0.3329(5) 0.6530(3) 1.000 2 i d Uani 0.0588(16)
H27 H 0.6236 0.3539 0.6164 1.000 2 i calc Uiso 0.07100
C29 C 0.4258(8) 0.3751(5) 0.7559(4) 1.000 2 i d Uani 0.0648(18)
C26 C 0.5555(7) 0.2294(5) 0.6597(3) 1.000 2 i d Uani 0.0553(16)
C31 C 0.2099(8) 0.4875(5) 0.7776(4) 1.000 2 i d Uani 0.0642(18)
C20 C 0.7824(7) -0.0926(5) 0.4744(4) 1.000 2 i d Uani 0.0609(17)
H20 H 0.7643 -0.1576 0.4868 1.000 2 i calc Uiso 0.07300
C24 C 0.4742(8) 0.0964(5) 0.7259(4) 1.000 2 i d Uani 0.0687(19)
H24 H 0.4244 0.0758 0.7636 1.000 2 i calc Uiso 0.08200
C25 C 0.4819(7) 0.2004(5) 0.7182(3) 1.000 2 i d Uani 0.0539(15)
C1 C 1.0065(8) 0.1195(5) 0.1187(4) 1.000 2 i d Uani 0.0635(17)
C42 C 0.4598(9) 0.5098(6) 0.8631(4) 1.000 2 i d Uani 0.0702(19)
C8 C 1.2902(8) 0.2243(5) 0.3297(4) 1.000 2 i d Uani 0.0621(17)
H8 H 1.2404 0.2125 0.3697 1.000 2 i calc Uiso 0.07500
C6 C 0.9465(8) 0.1155(5) 0.1849(3) 1.000 2 i d Uani 0.0611(17)
C14 C 0.9156(8) 0.2037(5) 0.3547(4) 1.000 2 i d Uani 0.0645(18)
H14 H 0.9287 0.2676 0.3403 1.000 2 i calc Uiso 0.07700
C12 C 1.2910(8) 0.1983(5) 0.1998(4) 1.000 2 i d Uani 0.0685(19)
B1 B 0.7009(8) 0.1884(6) 0.5479(4) 1.000 2 i d Uani 0.0519(18)
C10 C 1.5189(9) 0.2982(5) 0.2803(5) 1.000 2 i d Uani 0.078(2)
H10 H 1.6195 0.3392 0.2869 1.000 2 i calc Uiso 0.09400
C5 C 0.7765(8) 0.0955(5) 0.1839(4) 1.000 2 i d Uani 0.0693(19)
H5 H 0.7299 0.0944 0.2262 1.000 2 i calc Uiso 0.08300
C32 C 0.1340(9) 0.4504(5) 0.7074(4) 1.000 2 i d Uani 0.0709(19)
H32 H 0.1810 0.4020 0.6765 1.000 2 i calc Uiso 0.08500
C36 C 0.1314(9) 0.5587(5) 0.8212(4) 1.000 2 i d Uani 0.074(2)
C37 C 0.3989(10) 0.5816(6) 0.9154(4) 1.000 2 i d Uani 0.085(2)
C2 C 0.9056(12) 0.1020(6) 0.0569(4) 1.000 2 i d Uani 0.091(2)
H2 H 0.9502 0.1054 0.0143 1.000 2 i calc Uiso 0.10900
C11 C 1.4449(9) 0.2558(5) 0.2119(5) 1.000 2 i d Uani 0.077(2)
H11 H 1.4995 0.2660 0.1728 1.000 2 i calc Uiso 0.09300
C41 C 0.6306(9) 0.4936(6) 0.8737(4) 1.000 2 i d Uani 0.086(2)
H41 H 0.6740 0.4459 0.8409 1.000 2 i calc Uiso 0.10300
C9 C 1.4429(9) 0.2796(5) 0.3384(4) 1.000 2 i d Uani 0.0727(19)
H9 H 1.4958 0.3050 0.3844 1.000 2 i calc Uiso 0.08700
C35 C -0.0084(10) 0.5952(6) 0.7949(6) 1.000 2 i d Uani 0.092(3)
H35 H -0.0550 0.6455 0.8244 1.000 2 i calc Uiso 0.11100
C40 C 0.7285(11) 0.5503(8) 0.9337(5) 1.000 2 i d Uani 0.108(3)
H40 H 0.8384 0.5403 0.9418 1.000 2 i calc Uiso 0.12900
C33 C -0.0075(10) 0.4849(7) 0.6845(5) 1.000 2 i d Uani 0.095(3)
H33 H -0.0570 0.4564 0.6384 1.000 2 i calc Uiso 0.11400
C3 C 0.7400(12) 0.0795(8) 0.0545(5) 1.000 2 i d Uani 0.113(3)
H3 H 0.6723 0.0663 0.0111 1.000 2 i calc Uiso 0.13600
C38 C 0.5012(14) 0.6355(8) 0.9708(5) 1.000 2 i d Uani 0.114(3)
H38 H 0.4608 0.6846 1.0036 1.000 2 i calc Uiso 0.13700
C4 C 0.6771(11) 0.0772(6) 0.1173(5) 1.000 2 i d Uani 0.095(3)
H4 H 0.5642 0.0629 0.1165 1.000 2 i calc Uiso 0.11400
C34 C -0.0823(10) 0.5583(6) 0.7244(6) 1.000 2 i d Uani 0.094(3)
H34 H -0.1767 0.5826 0.7060 1.000 2 i calc Uiso 0.11300
C39 C 0.6629(15) 0.6214(9) 0.9812(5) 1.000 2 i d Uani 0.131(4)
H39 H 0.7296 0.6603 1.0209 1.000 2 i calc Uiso 0.15700
loop_
_atom_type_symbol
_atom_type_radius_bond
S 1.200
F 1.200
N 1.200
C 1.200
H 1.200
B 1.200
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 S1 C1 . . . 100.6(3) no
C36 S2 C37 . . . 100.5(4) no
C21 N2 C16 . . . 120.0(5) no
C21 N2 B1 . . . 121.4(5) no
C16 N2 B1 . . . 118.5(5) no
C22 N3 C21 . . . 120.5(5) no
C22 N4 C26 . . . 119.5(5) no
C22 N4 B1 . . . 120.9(5) no
C26 N4 B1 . . . 119.7(5) no
N2 C21 N3 . . . 124.3(5) no
N2 C21 C20 . . . 120.9(6) no
N3 C21 C20 . . . 114.8(6) no
N2 C16 C15 . . . 121.9(5) no
N2 C16 C17 . . . 119.1(5) no
C15 C16 C17 . . . 118.9(5) no
C31 N5 C42 . . . 122.3(6) no
C31 N5 C29 . . . 118.4(6) no
C42 N5 C29 . . . 116.1(6) no
C18 C13 C14 . . . 119.9(6) no
C18 C13 N1 . . . 119.0(5) no
C14 C13 N1 . . . 121.1(6) no
N3 C22 N4 . . . 123.7(5) no
N3 C22 C23 . . . 116.7(5) no
N4 C22 C23 . . . 119.6(6) no
C6 N1 C7 . . . 122.1(5) no
C6 N1 C13 . . . 117.4(5) no
C7 N1 C13 . . . 117.3(5) no
C24 C23 C22 . . . 121.2(6) no
C24 C23 H23 . . . 119.40 no
C22 C23 H23 . . . 119.40 no
C19 C17 C18 . . . 122.9(5) no
C19 C17 C16 . . . 118.3(5) no
C18 C17 C16 . . . 118.7(6) no
C14 C15 C16 . . . 119.0(6) no
C14 C15 H15 . . . 120.50 no
C16 C15 H15 . . . 120.50 no
C8 C7 N1 . . . 120.7(5) no
C8 C7 C12 . . . 119.0(6) no
N1 C7 C12 . . . 120.3(6) no
C27 C28 C29 . . . 121.9(6) no
C27 C28 H28 . . . 119.10 no
C29 C28 H28 . . . 119.10 no
C29 C30 C25 . . . 122.4(6) no
C29 C30 H30 . . . 118.80 no
C25 C30 H30 . . . 118.80 no
C13 C18 C17 . . . 120.7(6) no
C13 C18 H18 . . . 119.60 no
C17 C18 H18 . . . 119.60 no
C20 C19 C17 . . . 121.7(6) no
C20 C19 H19 . . . 119.20 no
C17 C19 H19 . . . 119.20 no
C28 C27 C26 . . . 120.3(6) no
C28 C27 H27 . . . 119.90 no
C26 C27 H27 . . . 119.90 no
C30 C29 C28 . . . 118.3(6) no
C30 C29 N5 . . . 121.4(6) no
C28 C29 N5 . . . 120.4(6) no
C27 C26 N4 . . . 121.0(5) no
C27 C26 C25 . . . 118.8(6) no
N4 C26 C25 . . . 120.1(5) no
C36 C31 N5 . . . 121.2(7) no
C36 C31 C32 . . . 117.0(7) no
N5 C31 C32 . . . 121.8(6) no
C19 C20 C21 . . . 119.8(6) no
C19 C20 H20 . . . 120.10 no
C21 C20 H20 . . . 120.10 no
C23 C24 C25 . . . 121.4(6) no
C23 C24 H24 . . . 119.30 no
C25 C24 H24 . . . 119.30 no
C30 C25 C26 . . . 118.3(6) no
C30 C25 C24 . . . 123.4(6) no
C26 C25 C24 . . . 118.3(6) no
C2 C1 C6 . . . 121.6(7) no
C2 C1 S1 . . . 119.1(6) no
C6 C1 S1 . . . 118.6(5) no
N5 C42 C37 . . . 120.5(7) no
N5 C42 C41 . . . 121.0(7) no
C37 C42 C41 . . . 118.4(7) no
C9 C8 C7 . . . 120.1(6) no
C9 C8 H8 . . . 120.00 no
C7 C8 H8 . . . 120.00 no
C5 C6 N1 . . . 120.0(6) no
C5 C6 C1 . . . 117.0(6) no
N1 C6 C1 . . . 123.0(6) no
C15 C14 C13 . . . 122.7(6) no
C15 C14 H14 . . . 118.60 no
C13 C14 H14 . . . 118.60 no
C11 C12 C7 . . . 118.3(7) no
C11 C12 S1 . . . 119.4(5) no
C7 C12 S1 . . . 121.5(5) no
F2 B1 F1 . . . 111.0(5) no
F2 B1 N4 . . . 110.2(5) no
F1 B1 N4 . . . 108.6(5) no
F2 B1 N2 . . . 109.1(5) no
F1 B1 N2 . . . 108.8(5) no
N4 B1 N2 . . . 109.1(5) no
C9 C10 C11 . . . 119.6(7) no
C9 C10 H10 . . . 120.20 no
C11 C10 H10 . . . 120.20 no
C6 C5 C4 . . . 118.7(7) no
C6 C5 H5 . . . 120.70 no
C4 C5 H5 . . . 120.70 no
C33 C32 C31 . . . 120.0(7) no
C33 C32 H32 . . . 120.00 no
C31 C32 H32 . . . 120.00 no
C31 C36 C35 . . . 121.1(8) no
C31 C36 S2 . . . 121.0(6) no
C35 C36 S2 . . . 117.4(6) no
C38 C37 C42 . . . 119.5(8) no
C38 C37 S2 . . . 119.2(7) no
C42 C37 S2 . . . 121.0(6) no
C3 C2 C1 . . . 122.3(8) no
C3 C2 H2 . . . 118.90 no
C1 C2 H2 . . . 118.90 no
C10 C11 C12 . . . 121.8(7) no
C10 C11 H11 . . . 119.10 no
C12 C11 H11 . . . 119.10 no
C40 C41 C42 . . . 118.8(8) no
C40 C41 H41 . . . 120.60 no
C42 C41 H41 . . . 120.60 no
C10 C9 C8 . . . 121.1(7) no
C10 C9 H9 . . . 119.50 no
C8 C9 H9 . . . 119.50 no
C34 C35 C36 . . . 121.3(8) no
C34 C35 H35 . . . 119.30 no
C36 C35 H35 . . . 119.30 no
C41 C40 C39 . . . 119.9(9) no
C41 C40 H40 . . . 120.10 no
C39 C40 H40 . . . 120.10 no
C34 C33 C32 . . . 124.5(9) no
C34 C33 H33 . . . 117.80 no
C32 C33 H33 . . . 117.80 no
C2 C3 C4 . . . 117.9(9) no
C2 C3 H3 . . . 121.10 no
C4 C3 H3 . . . 121.10 no
C37 C38 C39 . . . 122.6(9) no
C37 C38 H38 . . . 118.70 no
C39 C38 H38 . . . 118.70 no
C3 C4 C5 . . . 122.5(8) no
C3 C4 H4 . . . 118.80 no
C5 C4 H4 . . . 118.80 no
C33 C34 C35 . . . 116.0(9) no
C33 C34 H34 . . . 122.00 no
C35 C34 H34 . . . 122.00 no
C38 C39 C40 . . . 120.7(9) no
C38 C39 H39 . . . 119.60 no
C40 C39 H39 . . . 119.60 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C12 . . 1.716(7) no
S1 C1 . . 1.775(7) no
S2 C36 . . 1.739(8) no
S2 C37 . . 1.722(8) no
F2 B1 . . 1.368(7) no
F1 B1 . . 1.380(8) no
N2 C21 . . 1.322(7) no
N2 C16 . . 1.409(7) no
N2 B1 . . 1.585(8) no
N3 C22 . . 1.352(7) no
N3 C21 . . 1.365(7) no
N4 C22 . . 1.370(7) no
N4 C26 . . 1.394(7) no
N4 B1 . . 1.554(8) no
C21 C20 . . 1.436(8) no
C16 C15 . . 1.409(8) no
C16 C17 . . 1.422(8) no
N5 C31 . . 1.391(9) no
N5 C42 . . 1.415(9) no
N5 C29 . . 1.455(7) no
C13 C18 . . 1.342(8) no
C13 C14 . . 1.382(8) no
C13 N1 . . 1.453(7) no
C22 C23 . . 1.418(8) no
N1 C6 . . 1.406(8) no
N1 C7 . . 1.417(7) no
C23 C24 . . 1.311(8) no
C23 H23 . . 0.9300 no
C17 C19 . . 1.394(8) no
C17 C18 . . 1.413(8) no
C15 C14 . . 1.352(8) no
C15 H15 . . 0.9300 no
C7 C8 . . 1.415(9) no
C7 C12 . . 1.418(8) no
C28 C27 . . 1.344(8) no
C28 C29 . . 1.405(8) no
C28 H28 . . 0.9300 no
C30 C29 . . 1.335(8) no
C30 C25 . . 1.398(8) no
C30 H30 . . 0.9300 no
C18 H18 . . 0.9300 no
C19 C20 . . 1.320(8) no
C19 H19 . . 0.9300 no
C27 C26 . . 1.388(8) no
C27 H27 . . 0.9300 no
C26 C25 . . 1.414(8) no
C31 C36 . . 1.395(8) no
C31 C32 . . 1.403(10) no
C20 H20 . . 0.9300 no
C24 C25 . . 1.400(8) no
C24 H24 . . 0.9300 no
C1 C2 . . 1.345(10) no
C1 C6 . . 1.408(8) no
C42 C37 . . 1.416(9) no
C42 C41 . . 1.444(10) no
C8 C9 . . 1.372(8) no
C8 H8 . . 0.9300 no
C6 C5 . . 1.399(8) no
C14 H14 . . 0.9300 no
C12 C11 . . 1.390(9) no
C10 C9 . . 1.372(10) no
C10 C11 . . 1.381(10) no
C10 H10 . . 0.9300 no
C5 C4 . . 1.41(1) no
C5 H5 . . 0.9300 no
C32 C33 . . 1.352(10) no
C32 H32 . . 0.9300 no
C36 C35 . . 1.375(11) no
C37 C38 . . 1.333(11) no
C2 C3 . . 1.363(11) no
C2 H2 . . 0.9300 no
C11 H11 . . 0.9300 no
C41 C40 . . 1.385(11) no
C41 H41 . . 0.9300 no
C9 H9 . . 0.9300 no
C35 C34 . . 1.402(12) no
C35 H35 . . 0.9300 no
C40 C39 . . 1.376(12) no
C40 H40 . . 0.9300 no
C33 C34 . . 1.358(11) no
C33 H33 . . 0.9300 no
C3 C4 . . 1.356(11) no
C3 H3 . . 0.9300 no
C38 C39 . . 1.363(13) no
C38 H38 . . 0.9300 no
C4 H4 . . 0.9300 no
C34 H34 . . 0.9300 no
C39 H39 . . 0.9300 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C16 N2 C21 N3 . . . . 178.1(5) no
B1 N2 C21 N3 . . . . 1.1(9) no
C16 N2 C21 C20 . . . . 1.3(9) no
B1 N2 C21 C20 . . . . -175.6(6) no
C22 N3 C21 N2 . . . . 2.3(9) no
C22 N3 C21 C20 . . . . 179.1(5) no
C21 N2 C16 C15 . . . . 178.8(5) no
B1 N2 C16 C15 . . . . -4.1(8) no
C21 N2 C16 C17 . . . . -4.4(8) no
B1 N2 C16 C17 . . . . 172.7(5) no
C21 N3 C22 N4 . . . . -1.8(9) no
C21 N3 C22 C23 . . . . 176.2(6) no
C26 N4 C22 N3 . . . . 177.4(6) no
B1 N4 C22 N3 . . . . -2.0(9) no
C26 N4 C22 C23 . . . . -0.5(8) no
B1 N4 C22 C23 . . . . -179.9(6) no
C18 C13 N1 C6 . . . . 91.0(7) no
C14 C13 N1 C6 . . . . -88.5(7) no
C18 C13 N1 C7 . . . . -108.9(7) no
C14 C13 N1 C7 . . . . 71.6(8) no
N3 C22 C23 C24 . . . . -177.3(6) no
N4 C22 C23 C24 . . . . 0.7(10) no
N2 C16 C17 C19 . . . . 4.1(8) no
C15 C16 C17 C19 . . . . -179.0(6) no
N2 C16 C17 C18 . . . . 179.8(5) no
C15 C16 C17 C18 . . . . -3.3(9) no
N2 C16 C15 C14 . . . . 178.7(6) no
C17 C16 C15 C14 . . . . 1.9(9) no
C6 N1 C7 C8 . . . . 161.7(6) no
C13 N1 C7 C8 . . . . 2.6(8) no
C6 N1 C7 C12 . . . . -20.7(9) no
C13 N1 C7 C12 . . . . -179.8(6) no
C14 C13 C18 C17 . . . . -1.6(10) no
N1 C13 C18 C17 . . . . 178.9(5) no
C19 C17 C18 C13 . . . . 178.7(6) no
C16 C17 C18 C13 . . . . 3.1(9) no
C18 C17 C19 C20 . . . . -176.3(6) no
C16 C17 C19 C20 . . . . -0.7(9) no
C29 C28 C27 C26 . . . . 1.0(11) no
C25 C30 C29 C28 . . . . -0.2(11) no
C25 C30 C29 N5 . . . . 178.9(6) no
C27 C28 C29 C30 . . . . 1.0(11) no
C27 C28 C29 N5 . . . . -178.1(6) no
C31 N5 C29 C30 . . . . -105.9(8) no
C42 N5 C29 C30 . . . . 94.0(8) no
C31 N5 C29 C28 . . . . 73.1(8) no
C42 N5 C29 C28 . . . . -86.9(8) no
C28 C27 C26 N4 . . . . 179.7(6) no
C28 C27 C26 C25 . . . . -3.8(10) no
C22 N4 C26 C27 . . . . 177.2(6) no
B1 N4 C26 C27 . . . . -3.4(9) no
C22 N4 C26 C25 . . . . 0.7(8) no
B1 N4 C26 C25 . . . . -180.0(6) no
C42 N5 C31 C36 . . . . -23.6(9) no
C29 N5 C31 C36 . . . . 177.7(6) no
C42 N5 C31 C32 . . . . 158.9(6) no
C29 N5 C31 C32 . . . . 0.2(9) no
C17 C19 C20 C21 . . . . -2.3(10) no
N2 C21 C20 C19 . . . . 2.1(10) no
N3 C21 C20 C19 . . . . -174.9(6) no
C22 C23 C24 C25 . . . . -1.1(11) no
C29 C30 C25 C26 . . . . -2.6(10) no
C29 C30 C25 C24 . . . . 179.6(7) no
C27 C26 C25 C30 . . . . 4.5(9) no
N4 C26 C25 C30 . . . . -178.9(5) no
C27 C26 C25 C24 . . . . -177.5(6) no
N4 C26 C25 C24 . . . . -0.9(9) no
C23 C24 C25 C30 . . . . 179.0(7) no
C23 C24 C25 C26 . . . . 1.1(10) no
C12 S1 C1 C2 . . . . 157.5(6) no
C12 S1 C1 C6 . . . . -31.8(6) no
C31 N5 C42 C37 . . . . 25.3(10) no
C29 N5 C42 C37 . . . . -175.5(6) no
C31 N5 C42 C41 . . . . -157.5(6) no
C29 N5 C42 C41 . . . . 1.7(9) no
N1 C7 C8 C9 . . . . -178.5(6) no
C12 C7 C8 C9 . . . . 4.0(9) no
C7 N1 C6 C5 . . . . -157.0(6) no
C13 N1 C6 C5 . . . . 2.1(9) no
C7 N1 C6 C1 . . . . 23.3(9) no
C13 N1 C6 C1 . . . . -177.6(6) no
C2 C1 C6 C5 . . . . -1.8(11) no
S1 C1 C6 C5 . . . . -172.3(5) no
C2 C1 C6 N1 . . . . 177.9(7) no
S1 C1 C6 N1 . . . . 7.4(9) no
C16 C15 C14 C13 . . . . -0.3(10) no
C18 C13 C14 C15 . . . . 0.1(10) no
N1 C13 C14 C15 . . . . 179.7(6) no
C8 C7 C12 C11 . . . . -4.5(9) no
N1 C7 C12 C11 . . . . 177.9(6) no
C8 C7 C12 S1 . . . . 164.7(5) no
N1 C7 C12 S1 . . . . -12.9(8) no
C1 S1 C12 C11 . . . . -156.0(6) no
C1 S1 C12 C7 . . . . 34.9(6) no
C22 N4 B1 F2 . . . . -115.2(6) no
C26 N4 B1 F2 . . . . 65.4(7) no
C22 N4 B1 F1 . . . . 123.1(6) no
C26 N4 B1 F1 . . . . -56.3(7) no
C22 N4 B1 N2 . . . . 4.6(8) no
C26 N4 B1 N2 . . . . -174.8(5) no
C21 N2 B1 F2 . . . . 116.2(6) no
C16 N2 B1 F2 . . . . -60.8(7) no
C21 N2 B1 F1 . . . . -122.6(6) no
C16 N2 B1 F1 . . . . 60.4(6) no
C21 N2 B1 N4 . . . . -4.2(8) no
C16 N2 B1 N4 . . . . 178.8(5) no
N1 C6 C5 C4 . . . . -177.5(6) no
C1 C6 C5 C4 . . . . 2.2(10) no
C36 C31 C32 C33 . . . . 1.(1) no
N5 C31 C32 C33 . . . . 178.6(7) no
N5 C31 C36 C35 . . . . 178.4(6) no
C32 C31 C36 C35 . . . . -4.(1) no
N5 C31 C36 S2 . . . . -9.6(9) no
C32 C31 C36 S2 . . . . 168.0(5) no
C37 S2 C36 C31 . . . . 32.4(7) no
C37 S2 C36 C35 . . . . -155.4(6) no
N5 C42 C37 C38 . . . . -179.5(8) no
C41 C42 C37 C38 . . . . 3.2(12) no
N5 C42 C37 S2 . . . . 6.4(10) no
C41 C42 C37 S2 . . . . -170.9(6) no
C36 S2 C37 C38 . . . . 155.4(8) no
C36 S2 C37 C42 . . . . -30.4(8) no
C6 C1 C2 C3 . . . . 0.0(13) no
S1 C1 C2 C3 . . . . 170.4(7) no
C9 C10 C11 C12 . . . . 3.1(11) no
C7 C12 C11 C10 . . . . 1.(1) no
S1 C12 C11 C10 . . . . -168.4(6) no
N5 C42 C41 C40 . . . . -178.7(7) no
C37 C42 C41 C40 . . . . -1.4(11) no
C11 C10 C9 C8 . . . . -3.7(11) no
C7 C8 C9 C10 . . . . 0.1(10) no
C31 C36 C35 C34 . . . . 3.5(12) no
S2 C36 C35 C34 . . . . -168.8(6) no
C42 C41 C40 C39 . . . . -0.8(13) no
C31 C32 C33 C34 . . . . 2.7(13) no
C1 C2 C3 C4 . . . . 1.4(15) no
C42 C37 C38 C39 . . . . -2.9(16) no
S2 C37 C38 C39 . . . . 171.3(9) no
C2 C3 C4 C5 . . . . -0.9(15) no
C6 C5 C4 C3 . . . . -0.9(13) no
C32 C33 C34 C35 . . . . -3.3(13) no
C36 C35 C34 C33 . . . . 0.1(12) no
C37 C38 C39 C40 . . . . 0.6(19) no
C41 C40 C39 C38 . . . . 1.3(17) no
