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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103874.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_7103874
loop_
_publ_author_name
'Mountford, Andrew J.'
'Hughes, David L.'
'Lancaster, Simon J.'
_publ_section_title
;
 Intra- and inter-molecular C--H⋯F--C and N--H⋯F--C hydrogen
 bonding in secondary amine adducts of B(C6F5)3: relevance to key interactions
 in alkene polymerisation catalysis
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   17
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2148
_journal_page_last               2149
_journal_paper_doi               10.1039/b305613a
_journal_year                    2003
_chemical_formula_moiety         'C22 H9 B F15 N'
_chemical_formula_structural     (C6F5)3B-cyclo-NHC4H8
_chemical_formula_sum            'C22 H9 B F15 N'
_chemical_formula_weight         583.11
_chemical_name_common            'complex 1'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 117.22(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.232(1)
_cell_length_b                   11.510(1)
_cell_length_c                   14.543(1)
_cell_measurement_temperature    140(1)
_cell_volume                     2118.5(3)
_computing_cell_refinement       'DENZO/CELL (Otwinowski and Minor, 1985)'
_computing_data_collection       'MSC R-Axis-II control software'
_computing_data_reduction        'DENZO, SCALEPACK (Otwinowski and Minor, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(1)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'Rigaku R-Axis-IIc'
_diffrn_measurement_method       'image-plate oscillation photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12139
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            'clear, colourless,'
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prisms'
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0468P)²+0.365P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3125
_reflns_number_total             3616
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b305613a.txt
_cod_data_source_block           andym5
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7103874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
B B 0.48088(13) 0.75710(14) 0.21110(12) 0.0211(3) Uani 1 1 d . . .
C11 C 0.59764(12) 0.76273(13) 0.21265(11) 0.0216(3) Uani 1 1 d . . .
C12 C 0.62797(12) 0.82526(13) 0.14887(12) 0.0237(3) Uani 1 1 d . . .
F12 F 0.55721(7) 0.89404(8) 0.07208(7) 0.0300(2) Uani 1 1 d . . .
C13 C 0.72923(13) 0.82328(14) 0.15673(13) 0.0291(4) Uani 1 1 d . . .
F13 F 0.75192(8) 0.88810(9) 0.09221(8) 0.0397(3) Uani 1 1 d . . .
C14 C 0.80539(12) 0.75350(15) 0.22931(14) 0.0324(4) Uani 1 1 d . . .
F14 F 0.90329(8) 0.74909(10) 0.23709(9) 0.0477(3) Uani 1 1 d . . .
C15 C 0.77940(13) 0.68687(14) 0.29356(13) 0.0297(4) Uani 1 1 d . . .
F15 F 0.85299(8) 0.61778(9) 0.36544(8) 0.0415(3) Uani 1 1 d . . .
C16 C 0.67859(12) 0.69215(13) 0.28332(12) 0.0247(3) Uani 1 1 d . . .
F16 F 0.65820(7) 0.62493(8) 0.34898(7) 0.0315(2) Uani 1 1 d . . .
C21 C 0.43886(12) 0.62367(13) 0.17087(12) 0.0226(3) Uani 1 1 d . . .
C22 C 0.41155(12) 0.59284(13) 0.06883(12) 0.0244(3) Uani 1 1 d . . .
F22 F 0.41292(8) 0.67525(8) 0.00206(7) 0.0304(2) Uani 1 1 d . . .
C23 C 0.38576(12) 0.48193(14) 0.02867(12) 0.0280(4) Uani 1 1 d . . .
F23 F 0.36199(8) 0.46041(9) -0.07079(7) 0.0385(3) Uani 1 1 d . . .
C24 C 0.38616(13) 0.39260(13) 0.09234(14) 0.0299(4) Uani 1 1 d . . .
F24 F 0.36438(8) 0.28336(8) 0.05657(9) 0.0408(3) Uani 1 1 d . . .
C25 C 0.41119(13) 0.41730(13) 0.19370(13) 0.0281(4) Uani 1 1 d . . .
F25 F 0.40984(8) 0.33176(8) 0.25621(8) 0.0376(3) Uani 1 1 d . . .
C26 C 0.43886(12) 0.52926(13) 0.23115(12) 0.0251(3) Uani 1 1 d . . .
F26 F 0.46959(8) 0.54112(8) 0.33374(7) 0.0321(2) Uani 1 1 d . . .
C31 C 0.48824(12) 0.79168(13) 0.32508(11) 0.0215(3) Uani 1 1 d . . .
C32 C 0.41292(12) 0.75957(13) 0.35689(12) 0.0244(3) Uani 1 1 d . . .
F32 F 0.32526(7) 0.69909(8) 0.29241(7) 0.0316(2) Uani 1 1 d . . .
C33 C 0.41908(13) 0.78416(14) 0.45291(13) 0.0278(4) Uani 1 1 d . . .
F33 F 0.34271(8) 0.74899(9) 0.47663(8) 0.0407(3) Uani 1 1 d . . .
C34 C 0.50408(14) 0.84600(14) 0.52396(12) 0.0271(3) Uani 1 1 d . . .
F34 F 0.51056(9) 0.87325(9) 0.61666(7) 0.0364(3) Uani 1 1 d . . .
C35 C 0.58041(12) 0.88267(13) 0.49722(12) 0.0246(3) Uani 1 1 d . . .
F35 F 0.66346(7) 0.94585(8) 0.56460(7) 0.0328(2) Uani 1 1 d . . .
C36 C 0.57098(12) 0.85661(13) 0.39996(12) 0.0228(3) Uani 1 1 d . . .
F36 F 0.64919(7) 0.90023(8) 0.38117(7) 0.0295(2) Uani 1 1 d . . .
N4 N 0.40086(10) 0.84965(11) 0.12714(10) 0.0226(3) Uani 1 1 d . . .
H4 H 0.4111 0.8431 0.0700 0.027 Uiso 1 1 calc R . .
C41 C 0.28273(12) 0.82780(14) 0.09103(13) 0.0278(4) Uani 1 1 d . . .
H41A H 0.2502 0.7941 0.0223 0.033 Uiso 1 1 calc R . .
H41B H 0.2729 0.7751 0.1380 0.033 Uiso 1 1 calc R . .
C42 C 0.23408(13) 0.94602(15) 0.09045(13) 0.0319(4) Uani 1 1 d . . .
H42A H 0.1751 0.9386 0.1062 0.038 Uiso 1 1 calc R . .
H42B H 0.2101 0.9841 0.0240 0.038 Uiso 1 1 calc R . .
C43 C 0.32565(13) 1.01284(15) 0.17573(13) 0.0324(4) Uani 1 1 d . . .
H43A H 0.3139 1.0960 0.1676 0.039 Uiso 1 1 calc R . .
H43B H 0.3353 0.9901 0.2437 0.039 Uiso 1 1 calc R . .
C44 C 0.41982(13) 0.97737(13) 0.15961(13) 0.0273(3) Uani 1 1 d . . .
H44A H 0.4851 0.9864 0.2230 0.033 Uiso 1 1 calc R . .
H44B H 0.4237 1.0243 0.1060 0.033 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N4 B C11 109.80(12) . . ?
N4 B C21 109.05(12) . . ?
C11 B C21 103.87(12) . . ?
N4 B C31 107.15(11) . . ?
C11 B C31 111.90(12) . . ?
C21 B C31 115.01(12) . . ?
C12 C11 C16 112.83(14) . . ?
C12 C11 B 128.94(13) . . ?
C16 C11 B 118.15(13) . . ?
F12 C12 C11 120.59(14) . . ?
F12 C12 C13 115.19(14) . . ?
C11 C12 C13 124.22(15) . . ?
F13 C13 C14 120.14(15) . . ?
F13 C13 C12 120.13(15) . . ?
C14 C13 C12 119.72(15) . . ?
F14 C14 C13 120.61(16) . . ?
F14 C14 C15 120.55(16) . . ?
C13 C14 C15 118.83(15) . . ?
F15 C15 C16 120.79(15) . . ?
F15 C15 C14 119.83(15) . . ?
C16 C15 C14 119.37(15) . . ?
F16 C16 C15 116.51(14) . . ?
F16 C16 C11 118.52(13) . . ?
C15 C16 C11 124.95(14) . . ?
C26 C21 C22 112.91(14) . . ?
C26 C21 B 127.17(14) . . ?
C22 C21 B 119.42(13) . . ?
F22 C22 C23 115.41(14) . . ?
F22 C22 C21 119.47(13) . . ?
C23 C22 C21 125.08(15) . . ?
F23 C23 C22 120.70(15) . . ?
F23 C23 C24 120.26(14) . . ?
C22 C23 C24 119.03(15) . . ?
F24 C24 C25 120.58(15) . . ?
F24 C24 C23 120.53(15) . . ?
C25 C24 C23 118.88(14) . . ?
F25 C25 C24 119.66(14) . . ?
F25 C25 C26 120.30(15) . . ?
C24 C25 C26 120.04(15) . . ?
F26 C26 C25 114.66(14) . . ?
F26 C26 C21 121.32(13) . . ?
C25 C26 C21 124.00(15) . . ?
C32 C31 C36 112.55(13) . . ?
C32 C31 B 124.00(13) . . ?
C36 C31 B 123.45(13) . . ?
F32 C32 C33 114.46(13) . . ?
F32 C32 C31 120.50(13) . . ?
C33 C32 C31 125.04(14) . . ?
F33 C33 C34 119.96(14) . . ?
F33 C33 C32 120.69(14) . . ?
C34 C33 C32 119.35(14) . . ?
F34 C34 C33 120.44(14) . . ?
F34 C34 C35 120.67(14) . . ?
C33 C34 C35 118.86(14) . . ?
F35 C35 C34 120.10(13) . . ?
F35 C35 C36 119.93(14) . . ?
C34 C35 C36 119.96(14) . . ?
F36 C36 C35 114.71(13) . . ?
F36 C36 C31 121.09(13) . . ?
C35 C36 C31 124.19(14) . . ?
C44 N4 C41 105.90(11) . . ?
C44 N4 B 115.66(11) . . ?
C41 N4 B 115.48(11) . . ?
C44 N4 H4 106.4 . . ?
C41 N4 H4 106.4 . . ?
B N4 H4 106.4 . . ?
C42 C41 N4 106.21(12) . . ?
C42 C41 H41A 110.5 . . ?
N4 C41 H41A 110.5 . . ?
C42 C41 H41B 110.5 . . ?
N4 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C41 C42 C43 103.14(13) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C44 C43 C42 102.95(13) . . ?
C44 C43 H43A 111.2 . . ?
C42 C43 H43A 111.2 . . ?
C44 C43 H43B 111.2 . . ?
C42 C43 H43B 111.2 . . ?
H43A C43 H43B 109.1 . . ?
C43 C44 N4 105.22(12) . . ?
C43 C44 H44A 110.7 . . ?
N4 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
N4 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B N4 1.628(2) . ?
B C11 1.653(2) . ?
B C21 1.655(2) . ?
B C31 1.661(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.400(2) . ?
C12 F12 1.3636(18) . ?
C12 C13 1.393(2) . ?
C13 F13 1.3486(18) . ?
C13 C14 1.374(2) . ?
C14 F14 1.3463(19) . ?
C14 C15 1.384(2) . ?
C15 F15 1.3491(19) . ?
C15 C16 1.374(2) . ?
C16 F16 1.3595(18) . ?
C21 C26 1.396(2) . ?
C21 C22 1.397(2) . ?
C22 F22 1.3640(18) . ?
C22 C23 1.382(2) . ?
C23 F23 1.3491(18) . ?
C23 C24 1.382(2) . ?
C24 F24 1.3418(18) . ?
C24 C25 1.378(2) . ?
C25 F25 1.3461(18) . ?
C25 C26 1.384(2) . ?
C26 F26 1.3560(18) . ?
C31 C32 1.398(2) . ?
C31 C36 1.399(2) . ?
C32 F32 1.3602(17) . ?
C32 C33 1.388(2) . ?
C33 F33 1.3444(19) . ?
C33 C34 1.376(2) . ?
C34 F34 1.3457(17) . ?
C34 C35 1.377(2) . ?
C35 F35 1.3515(17) . ?
C35 C36 1.391(2) . ?
C36 F36 1.3580(17) . ?
N4 C44 1.5298(19) . ?
N4 C41 1.5356(19) . ?
N4 H4 0.9100 . ?
C41 C42 1.525(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.533(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.518(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 B C11 C12 -5.8(2) . . . . ?
C21 B C11 C12 110.66(16) . . . . ?
C31 B C11 C12 -124.69(16) . . . . ?
N4 B C11 C16 177.58(12) . . . . ?
C21 B C11 C16 -65.92(16) . . . . ?
C31 B C11 C16 58.73(17) . . . . ?
C16 C11 C12 F12 176.74(12) . . . . ?
B C11 C12 F12 0.0(2) . . . . ?
C16 C11 C12 C13 -3.0(2) . . . . ?
B C11 C12 C13 -179.70(14) . . . . ?
F12 C12 C13 F13 1.1(2) . . . . ?
C11 C12 C13 F13 -179.13(13) . . . . ?
F12 C12 C13 C14 -177.74(13) . . . . ?
C11 C12 C13 C14 2.0(2) . . . . ?
F13 C13 C14 F14 0.1(2) . . . . ?
C12 C13 C14 F14 179.02(14) . . . . ?
F13 C13 C14 C15 -179.19(14) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
F14 C14 C15 F15 0.7(2) . . . . ?
C13 C14 C15 F15 -179.95(14) . . . . ?
F14 C14 C15 C16 -179.37(14) . . . . ?
C13 C14 C15 C16 0.0(2) . . . . ?
F15 C15 C16 F16 0.1(2) . . . . ?
C14 C15 C16 F16 -179.77(13) . . . . ?
F15 C15 C16 C11 178.66(13) . . . . ?
C14 C15 C16 C11 -1.2(2) . . . . ?
C12 C11 C16 F16 -178.87(13) . . . . ?
B C11 C16 F16 -1.76(19) . . . . ?
C12 C11 C16 C15 2.6(2) . . . . ?
B C11 C16 C15 179.74(14) . . . . ?
N4 B C21 C26 -140.60(15) . . . . ?
C11 B C21 C26 102.38(17) . . . . ?
C31 B C21 C26 -20.2(2) . . . . ?
N4 B C21 C22 48.07(18) . . . . ?
C11 B C21 C22 -68.95(16) . . . . ?
C31 B C21 C22 168.43(13) . . . . ?
C26 C21 C22 F22 -177.03(14) . . . . ?
B C21 C22 F22 -4.5(2) . . . . ?
C26 C21 C22 C23 0.6(2) . . . . ?
B C21 C22 C23 173.11(15) . . . . ?
F22 C22 C23 F23 -1.2(2) . . . . ?
C21 C22 C23 F23 -178.97(14) . . . . ?
F22 C22 C23 C24 177.79(14) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
F23 C23 C24 F24 0.9(2) . . . . ?
C22 C23 C24 F24 -178.13(14) . . . . ?
F23 C23 C24 C25 179.75(14) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
F24 C24 C25 F25 -2.5(2) . . . . ?
C23 C24 C25 F25 178.64(15) . . . . ?
F24 C24 C25 C26 176.64(15) . . . . ?
C23 C24 C25 C26 -2.2(2) . . . . ?
F25 C25 C26 F26 4.0(2) . . . . ?
C24 C25 C26 F26 -175.18(13) . . . . ?
F25 C25 C26 C21 -177.76(14) . . . . ?
C24 C25 C26 C21 3.1(3) . . . . ?
C22 C21 C26 F26 175.97(13) . . . . ?
B C21 C26 F26 4.2(2) . . . . ?
C22 C21 C26 C25 -2.2(2) . . . . ?
B C21 C26 C25 -173.98(15) . . . . ?
N4 B C31 C32 81.07(17) . . . . ?
C11 B C31 C32 -158.53(14) . . . . ?
C21 B C31 C32 -40.3(2) . . . . ?
N4 B C31 C36 -98.85(15) . . . . ?
C11 B C31 C36 21.55(19) . . . . ?
C21 B C31 C36 139.75(14) . . . . ?
C36 C31 C32 F32 177.96(13) . . . . ?
B C31 C32 F32 -2.0(2) . . . . ?
C36 C31 C32 C33 -2.3(2) . . . . ?
B C31 C32 C33 177.79(14) . . . . ?
F32 C32 C33 F33 0.1(2) . . . . ?
C31 C32 C33 F33 -179.65(14) . . . . ?
F32 C32 C33 C34 -179.39(13) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
F33 C33 C34 F34 -1.1(2) . . . . ?
C32 C33 C34 F34 178.43(14) . . . . ?
F33 C33 C34 C35 -178.96(14) . . . . ?
C32 C33 C34 C35 0.6(2) . . . . ?
F34 C34 C35 F35 0.6(2) . . . . ?
C33 C34 C35 F35 178.47(13) . . . . ?
F34 C34 C35 C36 -178.15(14) . . . . ?
C33 C34 C35 C36 -0.3(2) . . . . ?
F35 C35 C36 F36 -0.7(2) . . . . ?
C34 C35 C36 F36 178.09(13) . . . . ?
F35 C35 C36 C31 179.83(13) . . . . ?
C34 C35 C36 C31 -1.4(2) . . . . ?
C32 C31 C36 F36 -176.92(13) . . . . ?
B C31 C36 F36 3.0(2) . . . . ?
C32 C31 C36 C35 2.6(2) . . . . ?
B C31 C36 C35 -177.51(14) . . . . ?
C11 B N4 C44 -74.76(15) . . . . ?
C21 B N4 C44 172.04(12) . . . . ?
C31 B N4 C44 46.97(16) . . . . ?
C11 B N4 C41 160.79(12) . . . . ?
C21 B N4 C41 47.60(16) . . . . ?
C31 B N4 C41 -77.48(15) . . . . ?
C44 N4 C41 C42 7.03(16) . . . . ?
B N4 C41 C42 136.42(13) . . . . ?
N4 C41 C42 C43 -29.35(16) . . . . ?
C41 C42 C43 C44 40.60(16) . . . . ?
C42 C43 C44 N4 -36.56(16) . . . . ?
C41 N4 C44 C43 18.37(16) . . . . ?
B N4 C44 C43 -110.92(14) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9061654
2 PubChem 10886386
