#------------------------------------------------------------------------------
#$Date: 2021-01-20 01:59:51 +0200 (Wed, 20 Jan 2021) $
#$Revision: 261059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/55/4135522.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_4135522
loop_
_publ_author_name
'Li, Jun'
'Daniliuc, Constantin G.'
'Kartha, Kalathil K.'
'Fernández, Gustavo'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Introducing the Dihydro-1,3-azaboroles: Convenient Entry by a
 Three-Component Reaction, Synthetic and Photophysical Application
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12236
_journal_year                    2021
_chemical_formula_sum            'C29 H30 B F9 N2 O2'
_chemical_formula_weight         620.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                92.0810(10)
_cell_angle_beta                 94.3730(10)
_cell_angle_gamma                113.2720(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4043(3)
_cell_length_b                   11.6812(3)
_cell_length_c                   13.5156(3)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4592
_cell_measurement_theta_min      2.3450
_cell_volume                     1500.61(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35028
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.35
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+0.9324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                6230
_reflns_number_total             6836
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c12236_si_004.cif
_cod_data_source_block           erk9641
_cod_database_code               4135522
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.13660(12) 0.41423(10) 0.19120(8) 0.0181(2) Uani d . . . 1 . .
H H1 0.0972(19) 0.4541(17) 0.1579(14) 0.031(5) Uiso d . . . 1 . .
N N2 0.30296(11) 0.20971(10) 0.01739(8) 0.0150(2) Uani d . . . 1 . .
B B1 0.27789(15) 0.27650(13) 0.18930(10) 0.0153(3) Uani d . . . 1 . .
C C1 0.21664(13) 0.26125(11) -0.02377(9) 0.0157(2) Uani d . . . 1 . .
C C2 0.16022(13) 0.32549(11) 0.03626(9) 0.0155(2) Uani d . . . 1 . .
C C3 0.19049(13) 0.34139(11) 0.14126(9) 0.0141(2) Uani d . . . 1 . .
C C4 0.33335(13) 0.21382(12) 0.11871(9) 0.0164(2) Uani d . . . 1 . .
H H4 0.3924 0.1746 0.1437 0.02 Uiso calc U . R 1 . .
C C11 0.18768(16) 0.24808(13) -0.13565(10) 0.0227(3) Uani d . . . 1 . .
H H11A 0.2349 0.3296 -0.1624 0.034 Uiso calc U . R 1 . .
H H11B 0.0861 0.2174 -0.154 0.034 Uiso calc U . R 1 . .
H H11C 0.2232 0.1887 -0.1632 0.034 Uiso calc U . R 1 . .
C C21 0.06662(15) 0.38362(13) -0.01186(10) 0.0215(3) Uani d . . . 1 . .
H H21A 0.1139 0.4748 -0.0023 0.032 Uiso calc U . R 1 . .
H H21B -0.0221 0.3554 0.0187 0.032 Uiso calc U . R 1 . .
H H21C 0.0475 0.3582 -0.0832 0.032 Uiso calc U . R 1 . .
C C31 0.31061(13) 0.26495(11) 0.30576(9) 0.0142(2) Uani d . . . 1 . .
C C32 0.44231(13) 0.33404(12) 0.35945(9) 0.0160(2) Uani d . . . 1 . .
C C33 0.47397(13) 0.31665(12) 0.45859(9) 0.0176(2) Uani d . . . 1 . .
H H33 0.5641 0.3653 0.4921 0.021 Uiso calc U . R 1 . .
C C34 0.37277(14) 0.22792(12) 0.50736(9) 0.0163(2) Uani d . . . 1 . .
C C35 0.24100(13) 0.15816(11) 0.45846(9) 0.0159(2) Uani d . . . 1 . .
H H35 0.1711 0.0979 0.4923 0.019 Uiso calc U . R 1 . .
C C36 0.21139(13) 0.17647(11) 0.35996(9) 0.0149(2) Uani d . . . 1 . .
C C37 0.55837(14) 0.42978(13) 0.30956(10) 0.0223(3) Uani d . . . 1 . .
F F1 0.62371(9) 0.37754(9) 0.25263(7) 0.0335(2) Uani d . . . 1 . .
F F2 0.51414(9) 0.49965(8) 0.25101(7) 0.0287(2) Uani d . . . 1 . .
F F3 0.65855(9) 0.51019(9) 0.37646(7) 0.0364(2) Uani d . . . 1 . .
C C38 0.40259(15) 0.20074(14) 0.61219(10) 0.0243(3) Uani d . . . 1 . .
F F4 0.52606(9) 0.28284(9) 0.65583(6) 0.0309(2) Uani d . . . 1 . .
F F5 0.30426(10) 0.20171(12) 0.66941(7) 0.0456(3) Uani d . . . 1 . .
F F6 0.40626(13) 0.08769(9) 0.61544(7) 0.0453(3) Uani d . . . 1 . .
C C39 0.06754(14) 0.09357(12) 0.30987(10) 0.0201(3) Uani d . . . 1 . .
F F7 -0.01472(9) 0.01928(9) 0.37414(7) 0.0335(2) Uani d . . . 1 . .
F F8 0.07356(9) 0.01708(8) 0.23604(7) 0.0312(2) Uani d . . . 1 . .
F F9 -0.00331(8) 0.15834(8) 0.27179(6) 0.02631(19) Uani d . . . 1 . .
O O1 0.08267(12) 0.61106(10) 0.24969(8) 0.0303(2) Uani d . . . 1 . .
O O2 0.16742(10) 0.61080(9) 0.40908(7) 0.0200(2) Uani d . . . 1 . .
C C41 0.17482(14) 0.45913(12) 0.29448(9) 0.0177(3) Uani d . . . 1 . .
H H41A 0.2773 0.4852 0.3109 0.021 Uiso calc U . R 1 . .
H H41B 0.1251 0.3916 0.3372 0.021 Uiso calc U . R 1 . .
C C42 0.13511(14) 0.56918(12) 0.31345(10) 0.0189(3) Uani d . . . 1 . .
C C43 0.13594(16) 0.71731(14) 0.44736(11) 0.0264(3) Uani d . . . 1 . .
C C44 0.2143(2) 0.83321(15) 0.39403(16) 0.0439(4) Uani d . . . 1 . .
H H44A 0.3134 0.8461 0.3948 0.066 Uiso calc U . R 1 . .
H H44B 0.2076 0.906 0.4278 0.066 Uiso calc U . R 1 . .
H H44C 0.1726 0.8223 0.325 0.066 Uiso calc U . R 1 . .
C C45 -0.02247(17) 0.67936(17) 0.43571(13) 0.0341(4) Uani d . . . 1 . .
H H45A -0.0561 0.6676 0.3648 0.051 Uiso calc U . R 1 . .
H H45B -0.0448 0.745 0.4676 0.051 Uiso calc U . R 1 . .
H H45C -0.0685 0.601 0.4672 0.051 Uiso calc U . R 1 . .
C C46 0.1907(2) 0.73265(19) 0.55672(13) 0.0417(4) Uani d . . . 1 . .
H H46A 0.1454 0.6534 0.5871 0.063 Uiso calc U . R 1 . .
H H46B 0.1692 0.7975 0.5908 0.063 Uiso calc U . R 1 . .
H H46C 0.2927 0.757 0.5627 0.063 Uiso calc U . R 1 . .
C C51 0.37263(14) 0.15164(12) -0.04431(9) 0.0166(2) Uani d . . . 1 . .
C C52 0.50295(14) 0.22745(13) -0.07386(10) 0.0205(3) Uani d . . . 1 . .
C C53 0.57125(16) 0.17043(15) -0.13012(11) 0.0274(3) Uani d . . . 1 . .
H H53 0.6604 0.2195 -0.1513 0.033 Uiso calc U . R 1 . .
C C54 0.51056(19) 0.04330(16) -0.15536(11) 0.0316(4) Uani d . . . 1 . .
H H54 0.5578 0.0059 -0.1943 0.038 Uiso calc U . R 1 . .
C C55 0.38162(19) -0.02979(14) -0.12441(11) 0.0298(3) Uani d . . . 1 . .
H H55 0.3416 -0.1171 -0.142 0.036 Uiso calc U . R 1 . .
C C56 0.30913(15) 0.02289(13) -0.06765(10) 0.0218(3) Uani d . . . 1 . .
C C57 0.56745(17) 0.36599(14) -0.04649(12) 0.0298(3) Uani d . . . 1 . .
H H57A 0.6518 0.405 -0.0812 0.045 Uiso calc U . R 1 . .
H H57B 0.593 0.3812 0.0255 0.045 Uiso calc U . R 1 . .
H H57C 0.4995 0.402 -0.066 0.045 Uiso calc U . R 1 . .
C C58 0.16917(17) -0.05560(14) -0.03317(12) 0.0303(3) Uani d . . . 1 . .
H H58A 0.1789 -0.0572 0.0394 0.045 Uiso calc U . R 1 . .
H H58B 0.1363 -0.1409 -0.0638 0.045 Uiso calc U . R 1 . .
H H58C 0.101 -0.0198 -0.0526 0.045 Uiso calc U . R 1 . .
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'
O O 0.0106 0.0060 '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'
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_3
_geom_angle
_geom_angle_publ_flag
C3 N1 C41 . . 124.83(11) ?
C3 N1 H1 . . 119.0(12) ?
C41 N1 H1 . . 113.7(12) ?
C1 N2 C4 . . 122.13(10) ?
C1 N2 C51 . . 121.31(10) ?
C4 N2 C51 . . 116.51(10) ?
C4 B1 C3 . . 114.52(11) ?
C4 B1 C31 . . 117.43(11) ?
C3 B1 C31 . . 128.00(11) ?
N2 C1 C2 . . 120.45(11) ?
N2 C1 C11 . . 117.53(11) ?
C2 C1 C11 . . 122.01(11) ?
C1 C2 C3 . . 122.25(11) ?
C1 C2 C21 . . 119.19(11) ?
C3 C2 C21 . . 118.54(11) ?
N1 C3 C2 . . 116.53(11) ?
N1 C3 B1 . . 125.41(11) ?
C2 C3 B1 . . 118.05(11) ?
N2 C4 B1 . . 122.31(11) ?
N2 C4 H4 . . 118.8 ?
B1 C4 H4 . . 118.8 ?
C1 C11 H11A . . 109.5 ?
C1 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C1 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C2 C21 H21A . . 109.5 ?
C2 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C2 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C32 C31 C36 . . 115.00(11) ?
C32 C31 B1 . . 123.14(11) ?
C36 C31 B1 . . 121.68(11) ?
C33 C32 C31 . . 123.01(12) ?
C33 C32 C37 . . 116.73(11) ?
C31 C32 C37 . . 120.25(11) ?
C34 C33 C32 . . 119.26(12) ?
C34 C33 H33 . . 120.4 ?
C32 C33 H33 . . 120.4 ?
C33 C34 C35 . . 120.17(11) ?
C33 C34 C38 . . 121.74(12) ?
C35 C34 C38 . . 118.05(12) ?
C34 C35 C36 . . 119.82(12) ?
C34 C35 H35 . . 120.1 ?
C36 C35 H35 . . 120.1 ?
C35 C36 C31 . . 122.74(11) ?
C35 C36 C39 . . 117.06(11) ?
C31 C36 C39 . . 120.17(11) ?
F2 C37 F1 . . 106.59(11) ?
F2 C37 F3 . . 106.10(11) ?
F1 C37 F3 . . 106.12(11) ?
F2 C37 C32 . . 113.52(11) ?
F1 C37 C32 . . 112.37(11) ?
F3 C37 C32 . . 111.62(11) ?
F5 C38 F4 . . 107.05(11) ?
F5 C38 F6 . . 106.82(12) ?
F4 C38 F6 . . 106.73(12) ?
F5 C38 C34 . . 111.92(12) ?
F4 C38 C34 . . 112.84(11) ?
F6 C38 C34 . . 111.12(11) ?
F8 C39 F9 . . 107.25(11) ?
F8 C39 F7 . . 106.03(11) ?
F9 C39 F7 . . 105.89(11) ?
F8 C39 C36 . . 112.53(11) ?
F9 C39 C36 . . 112.90(11) ?
F7 C39 C36 . . 111.75(11) ?
C42 O2 C43 . . 120.60(10) ?
N1 C41 C42 . . 109.16(10) ?
N1 C41 H41A . . 109.8 ?
C42 C41 H41A . . 109.8 ?
N1 C41 H41B . . 109.8 ?
C42 C41 H41B . . 109.8 ?
H41A C41 H41B . . 108.3 ?
O1 C42 O2 . . 126.34(12) ?
O1 C42 C41 . . 123.56(12) ?
O2 C42 C41 . . 110.10(11) ?
O2 C43 C44 . . 110.03(12) ?
O2 C43 C46 . . 102.44(11) ?
C44 C43 C46 . . 111.58(15) ?
O2 C43 C45 . . 108.93(11) ?
C44 C43 C45 . . 112.68(14) ?
C46 C43 C45 . . 110.67(14) ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
C43 C45 H45A . . 109.5 ?
C43 C45 H45B . . 109.5 ?
H45A C45 H45B . . 109.5 ?
C43 C45 H45C . . 109.5 ?
H45A C45 H45C . . 109.5 ?
H45B C45 H45C . . 109.5 ?
C43 C46 H46A . . 109.5 ?
C43 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C43 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C52 C51 C56 . . 123.18(12) ?
C52 C51 N2 . . 117.92(11) ?
C56 C51 N2 . . 118.84(12) ?
C51 C52 C53 . . 117.60(13) ?
C51 C52 C57 . . 121.22(12) ?
C53 C52 C57 . . 121.18(13) ?
C54 C53 C52 . . 120.66(14) ?
C54 C53 H53 . . 119.7 ?
C52 C53 H53 . . 119.7 ?
C53 C54 C55 . . 120.50(13) ?
C53 C54 H54 . . 119.7 ?
C55 C54 H54 . . 119.7 ?
C54 C55 C56 . . 121.01(14) ?
C54 C55 H55 . . 119.5 ?
C56 C55 H55 . . 119.5 ?
C51 C56 C55 . . 117.04(13) ?
C51 C56 C58 . . 121.41(12) ?
C55 C56 C58 . . 121.54(13) ?
C52 C57 H57A . . 109.5 ?
C52 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C52 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C56 C58 H58A . . 109.5 ?
C56 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C56 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C3 . 1.3736(16) ?
N1 C41 . 1.4419(16) ?
N1 H1 . 0.852(19) ?
N2 C1 . 1.3616(16) ?
N2 C4 . 1.3764(16) ?
N2 C51 . 1.4563(15) ?
B1 C4 . 1.4651(18) ?
B1 C3 . 1.5209(18) ?
B1 C31 . 1.6068(18) ?
C1 C2 . 1.3936(17) ?
C1 C11 . 1.5093(17) ?
C2 C3 . 1.4193(17) ?
C2 C21 . 1.5134(16) ?
C4 H4 . 0.95 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C31 C32 . 1.4098(17) ?
C31 C36 . 1.4134(17) ?
C32 C33 . 1.3965(17) ?
C32 C37 . 1.5084(18) ?
C33 C34 . 1.3822(18) ?
C33 H33 . 0.95 ?
C34 C35 . 1.3857(18) ?
C34 C38 . 1.4994(17) ?
C35 C36 . 1.3869(17) ?
C35 H35 . 0.95 ?
C36 C39 . 1.5129(17) ?
C37 F2 . 1.3389(16) ?
C37 F1 . 1.3416(17) ?
C37 F3 . 1.3443(16) ?
C38 F5 . 1.3319(17) ?
C38 F4 . 1.3371(16) ?
C38 F6 . 1.3384(18) ?
C39 F8 . 1.3368(16) ?
C39 F9 . 1.3385(15) ?
C39 F7 . 1.3496(15) ?
O1 C42 . 1.2039(16) ?
O2 C42 . 1.3337(16) ?
O2 C43 . 1.4913(15) ?
C41 C42 . 1.5169(17) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C43 C44 . 1.518(2) ?
C43 C46 . 1.521(2) ?
C43 C45 . 1.522(2) ?
C44 H44A . 0.98 ?
C44 H44B . 0.98 ?
C44 H44C . 0.98 ?
C45 H45A . 0.98 ?
C45 H45B . 0.98 ?
C45 H45C . 0.98 ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
C51 C52 . 1.3935(19) ?
C51 C56 . 1.3952(18) ?
C52 C53 . 1.3951(19) ?
C52 C57 . 1.506(2) ?
C53 C54 . 1.382(2) ?
C53 H53 . 0.95 ?
C54 C55 . 1.382(2) ?
C54 H54 . 0.95 ?
C55 C56 . 1.399(2) ?
C55 H55 . 0.95 ?
C56 C58 . 1.503(2) ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
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
C4 N2 C1 C2 . . . . 2.79(18) ?
C51 N2 C1 C2 . . . . -174.64(11) ?
C4 N2 C1 C11 . . . . -178.39(12) ?
C51 N2 C1 C11 . . . . 4.19(18) ?
N2 C1 C2 C3 . . . . 0.70(19) ?
C11 C1 C2 C3 . . . . -178.06(12) ?
N2 C1 C2 C21 . . . . 178.97(12) ?
C11 C1 C2 C21 . . . . 0.20(19) ?
C41 N1 C3 C2 . . . . -168.78(12) ?
C41 N1 C3 B1 . . . . 11.7(2) ?
C1 C2 C3 N1 . . . . 175.40(11) ?
C21 C2 C3 N1 . . . . -2.87(17) ?
C1 C2 C3 B1 . . . . -5.08(18) ?
C21 C2 C3 B1 . . . . 176.64(11) ?
C4 B1 C3 N1 . . . . -174.67(12) ?
C31 B1 C3 N1 . . . . 7.8(2) ?
C4 B1 C3 C2 . . . . 5.86(17) ?
C31 B1 C3 C2 . . . . -171.70(12) ?
C1 N2 C4 B1 . . . . -1.53(19) ?
C51 N2 C4 B1 . . . . 176.01(12) ?
C3 B1 C4 N2 . . . . -2.79(18) ?
C31 B1 C4 N2 . . . . 175.05(11) ?
C4 B1 C31 C32 . . . . 76.63(16) ?
C3 B1 C31 C32 . . . . -105.87(15) ?
C4 B1 C31 C36 . . . . -98.21(14) ?
C3 B1 C31 C36 . . . . 79.29(17) ?
C36 C31 C32 C33 . . . . 0.42(17) ?
B1 C31 C32 C33 . . . . -174.74(11) ?
C36 C31 C32 C37 . . . . 178.83(11) ?
B1 C31 C32 C37 . . . . 3.67(18) ?
C31 C32 C33 C34 . . . . 0.07(19) ?
C37 C32 C33 C34 . . . . -178.40(12) ?
C32 C33 C34 C35 . . . . -0.69(18) ?
C32 C33 C34 C38 . . . . 177.09(12) ?
C33 C34 C35 C36 . . . . 0.80(18) ?
C38 C34 C35 C36 . . . . -177.06(11) ?
C34 C35 C36 C31 . . . . -0.29(18) ?
C34 C35 C36 C39 . . . . 177.59(11) ?
C32 C31 C36 C35 . . . . -0.30(17) ?
B1 C31 C36 C35 . . . . 174.94(11) ?
C32 C31 C36 C39 . . . . -178.12(11) ?
B1 C31 C36 C39 . . . . -2.89(17) ?
C33 C32 C37 F2 . . . . -139.48(12) ?
C31 C32 C37 F2 . . . . 42.01(17) ?
C33 C32 C37 F1 . . . . 99.46(14) ?
C31 C32 C37 F1 . . . . -79.05(15) ?
C33 C32 C37 F3 . . . . -19.62(17) ?
C31 C32 C37 F3 . . . . 161.87(11) ?
C33 C34 C38 F5 . . . . 130.42(13) ?
C35 C34 C38 F5 . . . . -51.75(17) ?
C33 C34 C38 F4 . . . . 9.59(19) ?
C35 C34 C38 F4 . . . . -172.58(11) ?
C33 C34 C38 F6 . . . . -110.25(14) ?
C35 C34 C38 F6 . . . . 67.58(16) ?
C35 C36 C39 F8 . . . . -114.33(13) ?
C31 C36 C39 F8 . . . . 63.61(15) ?
C35 C36 C39 F9 . . . . 124.09(12) ?
C31 C36 C39 F9 . . . . -57.97(15) ?
C35 C36 C39 F7 . . . . 4.84(16) ?
C31 C36 C39 F7 . . . . -177.21(11) ?
C3 N1 C41 C42 . . . . 160.66(12) ?
C43 O2 C42 O1 . . . . 1.6(2) ?
C43 O2 C42 C41 . . . . -178.73(11) ?
N1 C41 C42 O1 . . . . -1.36(19) ?
N1 C41 C42 O2 . . . . 178.93(11) ?
C42 O2 C43 C44 . . . . -60.69(17) ?
C42 O2 C43 C46 . . . . -179.46(13) ?
C42 O2 C43 C45 . . . . 63.29(17) ?
C1 N2 C51 C52 . . . . 88.08(15) ?
C4 N2 C51 C52 . . . . -89.49(14) ?
C1 N2 C51 C56 . . . . -94.44(15) ?
C4 N2 C51 C56 . . . . 88.00(14) ?
C56 C51 C52 C53 . . . . 0.51(19) ?
N2 C51 C52 C53 . . . . 177.87(11) ?
C56 C51 C52 C57 . . . . -179.77(13) ?
N2 C51 C52 C57 . . . . -2.40(18) ?
C51 C52 C53 C54 . . . . 0.2(2) ?
C57 C52 C53 C54 . . . . -179.56(14) ?
C52 C53 C54 C55 . . . . -0.6(2) ?
C53 C54 C55 C56 . . . . 0.5(2) ?
C52 C51 C56 C55 . . . . -0.67(19) ?
N2 C51 C56 C55 . . . . -178.02(12) ?
C52 C51 C56 C58 . . . . 179.25(13) ?
N2 C51 C56 C58 . . . . 1.90(19) ?
C54 C55 C56 C51 . . . . 0.2(2) ?
C54 C55 C56 C58 . . . . -179.74(14) ?
