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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321807.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_4321807
loop_
_publ_author_name
'Wendy C. Andersen'
'Daniel R. Mitchell'
'Kenneth J. H. Young'
'Xianhui Bu'
'Vincent M. Lynch'
'Hermann A. Mayer'
'William C. Kaska'
_publ_section_title
;
 The Synthesis, X-ray Crystal Structure, and Molecular Structure of
 Rhenium Tetra-carbonylbromidetrimethylamineisocyanoborane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1024
_journal_page_last               1027
_journal_paper_doi               10.1021/ic980697d
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C4 H11 B N2'
_chemical_formula_weight         97.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                111.41
_cell_angle_beta                 96.550(10)
_cell_angle_gamma                91.120(10)
_cell_formula_units_Z            8
_cell_length_a                   5.5790(10)
_cell_length_b                   13.9180(10)
_cell_length_c                   18.737(2)
_cell_measurement_temperature    183(2)
_cell_volume                     1342.7(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_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  0.1363
_diffrn_reflns_av_sigmaI/netI    0.2668
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10019
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.059
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_F_000             432
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0081(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.374
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.374
_refine_ls_R_factor_all          0.3054
_refine_ls_R_factor_obs          0.0940
_refine_ls_shift/esd_max         0.090
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1900
_refine_ls_wR_factor_obs         0.1146
_reflns_number_observed          1708
_reflns_number_total             6039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980697d.cif
_cod_data_source_block           dan3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
B1A B 0.6068(12) 1.1639(5) 0.3682(4) 0.036(2) Uani 1 d . .
N2A N 0.4524(8) 1.2584(3) 0.3860(2) 0.0362(11) Uani 1 d . .
N1A N 0.4469(7) 1.0705(3) 0.3732(2) 0.0289(10) Uani 1 d . .
C1A C 0.6059(13) 0.9818(4) 0.3634(4) 0.047(2) Uani 1 d . .
C2A C 0.2343(11) 1.0378(5) 0.3136(3) 0.0413(15) Uani 1 d . .
C3A C 0.3641(14) 1.0986(5) 0.4523(3) 0.043(2) Uani 1 d . .
C4A C 0.3440(10) 1.3312(4) 0.4004(3) 0.047(2) Uani 1 d . .
H1AA H 0.7878(123) 1.0075(49) 0.4037(37) 0.133(28) Uiso 1 d . .
H1AB H 0.6361(78) 0.9639(32) 0.3148(25) 0.026(14) Uiso 1 d . .
H1AC H 0.5131(91) 0.9266(41) 0.3651(28) 0.068(19) Uiso 1 d . .
H2AA H 0.1403(84) 1.0969(38) 0.3214(26) 0.047(17) Uiso 1 d . .
H2AB H 0.1556(84) 0.9739(38) 0.3145(26) 0.049(16) Uiso 1 d . .
H2AC H 0.2927(75) 1.0209(32) 0.2584(26) 0.044(14) Uiso 1 d . .
H3AA H 0.5364(90) 1.1220(36) 0.4900(28) 0.063(17) Uiso 1 d . .
H3AB H 0.2602(130) 1.0434(58) 0.4454(41) 0.134(33) Uiso 1 d . .
H3AC H 0.2374(88) 1.1517(39) 0.4506(26) 0.055(17) Uiso 1 d . .
H1B1 H 0.7845(70) 1.1762(28) 0.4140(22) 0.033(12) Uiso 1 d . .
H2B1 H 0.6485(71) 1.1378(31) 0.3075(24) 0.040(13) Uiso 1 d . .
B1B B 0.7214(12) 0.7943(5) 0.1353(4) 0.035(2) Uani 1 d . .
N2B N 0.5503(8) 0.8739(3) 0.1219(2) 0.0410(12) Uani 1 d . .
N1B N 0.5588(7) 0.6951(3) 0.1280(2) 0.0308(11) Uani 1 d . .
C1B C 0.7231(12) 0.6150(5) 0.1335(4) 0.0431(15) Uani 1 d . .
C2B C 0.3993(12) 0.6506(5) 0.0505(3) 0.0395(14) Uani 1 d . .
C3B C 0.4023(11) 0.7184(5) 0.1895(3) 0.0370(14) Uani 1 d . .
C4B C 0.4310(10) 0.9358(4) 0.1125(3) 0.051(2) Uani 1 d . .
H1BA H 0.8299(77) 0.5971(30) 0.0884(24) 0.035(14) Uiso 1 d . .
H1BB H 0.6356(79) 0.5553(35) 0.1349(24) 0.042(15) Uiso 1 d . .
H1BC H 0.8353(80) 0.6450(33) 0.1804(26) 0.039(15) Uiso 1 d . .
H2BA H 0.5233(82) 0.6310(33) 0.0130(25) 0.044(15) Uiso 1 d . .
H2BB H 0.2742(75) 0.7053(31) 0.0465(22) 0.027(12) Uiso 1 d . .
H2BC H 0.3029(82) 0.5844(37) 0.0461(26) 0.052(16) Uiso 1 d . .
H3BA H 0.3135(81) 0.7716(37) 0.1824(26) 0.044(16) Uiso 1 d . .
H3BB H 0.5059(79) 0.7457(34) 0.2435(28) 0.045(14) Uiso 1 d . .
H3BC H 0.3220(76) 0.6622(35) 0.1892(24) 0.030(14) Uiso 1 d . .
H1B2 H 0.8303(63) 0.7697(25) 0.0901(20) 0.012(10) Uiso 1 d . .
H2B2 H 0.8241(63) 0.8278(27) 0.1977(21) 0.024(11) Uiso 1 d . .
B1C B 0.7844(12) 0.6570(5) 0.3696(4) 0.039(2) Uani 1 d . .
N1C N 0.9530(7) 0.5681(3) 0.3765(2) 0.0283(10) Uani 1 d . .
N2C N 0.9479(8) 0.7499(3) 0.3750(3) 0.0464(13) Uani 1 d . .
C1C C 0.7873(13) 0.4786(5) 0.3712(4) 0.044(2) Uani 1 d . .
C2C C 1.1118(12) 0.6037(5) 0.4504(3) 0.0415(15) Uani 1 d . .
C3C C 1.1031(12) 0.5332(5) 0.3114(4) 0.043(2) Uani 1 d . .
C4C C 1.0653(13) 0.8209(5) 0.3811(4) 0.067(2) Uani 1 d . .
H1CA H 0.6670(89) 0.4569(37) 0.3205(29) 0.061(18) Uiso 1 d . .
H1CB H 0.7051(88) 0.5056(37) 0.4251(29) 0.063(17) Uiso 1 d . .
H1CC H 0.8790(78) 0.4348(32) 0.3729(24) 0.020(15) Uiso 1 d . .
H2CA H 1.2216(92) 0.6615(41) 0.4525(29) 0.065(18) Uiso 1 d . .
H2CB H 1.2082(73) 0.5467(32) 0.4526(22) 0.027(13) Uiso 1 d . .
H2CC H 1.0029(92) 0.6229(37) 0.4950(29) 0.066(18) Uiso 1 d . .
H3CA H 0.9965(92) 0.5053(39) 0.2656(29) 0.064(19) Uiso 1 d . .
H3CB H 1.2094(74) 0.4764(33) 0.3142(22) 0.027(13) Uiso 1 d . .
H3CC H 1.2397(77) 0.5956(35) 0.3203(23) 0.041(14) Uiso 1 d . .
H1B3 H 0.6770(71) 0.6176(31) 0.3078(24) 0.038(13) Uiso 1 d . .
H2B3 H 0.6796(72) 0.6798(30) 0.4212(23) 0.036(13) Uiso 1 d . .
B1D B 0.8860(12) 0.2852(5) 0.1247(4) 0.035(2) Uani 1 d . .
N2D N 1.0412(8) 0.3668(3) 0.1122(2) 0.0365(11) Uani 1 d . .
N1D N 1.0461(7) 0.1911(3) 0.1226(2) 0.0293(11) Uani 1 d . .
C1D C 0.8873(13) 0.1095(5) 0.1314(4) 0.047(2) Uani 1 d . .
C2D C 1.2526(13) 0.2230(5) 0.1880(3) 0.047(2) Uani 1 d . .
C3D C 1.1488(13) 0.1446(5) 0.0483(3) 0.0433(15) Uani 1 d . .
C4D C 1.1531(11) 0.4295(5) 0.1023(3) 0.053(2) Uani 1 d . .
H1DA H 0.8199(89) 0.1406(38) 0.1788(29) 0.052(18) Uiso 1 d . .
H1DB H 0.9755(87) 0.0555(38) 0.1301(27) 0.052(18) Uiso 1 d . .
H1DC H 0.7544(95) 0.0905(40) 0.0814(32) 0.081(21) Uiso 1 d . .
H2DA H 1.1732(81) 0.2565(35) 0.2363(28) 0.055(16) Uiso 1 d . .
H2DB H 1.3545(81) 0.2758(36) 0.1796(25) 0.041(15) Uiso 1 d . .
H2DC H 1.3747(100) 0.1540(46) 0.1781(32) 0.094(22) Uiso 1 d . .
H3DA H 1.2308(69) 0.2000(30) 0.0436(21) 0.016(12) Uiso 1 d . .
H3DB H 1.0072(93) 0.1298(37) 0.0070(29) 0.064(19) Uiso 1 d . .
H3DC H 1.2349(72) 0.0851(32) 0.0483(22) 0.025(13) Uiso 1 d . .
H1B4 H 0.8152(79) 0.3095(32) 0.1814(26) 0.047(14) Uiso 1 d . .
H2B4 H 0.7419(71) 0.2520(29) 0.0776(23) 0.029(12) Uiso 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'
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
N2A B1A N1A 107.8(5) . . ?
N2A B1A H1B1 114.0(19) . . ?
N1A B1A H1B1 105.8(18) . . ?
N2A B1A H2B1 110.4(22) . . ?
N1A B1A H2B1 105.9(22) . . ?
H1B1 B1A H2B1 112.4(30) . . ?
C4A N2A B1A 177.7(6) . . ?
C2A N1A C1A 109.9(5) . . ?
C2A N1A C3A 109.2(5) . . ?
C1A N1A C3A 106.5(5) . . ?
C2A N1A B1A 112.3(4) . . ?
C1A N1A B1A 107.5(5) . . ?
C3A N1A B1A 111.3(4) . . ?
N1A C1A H1AA 111.8(32) . . ?
N1A C1A H1AB 103.0(29) . . ?
H1AA C1A H1AB 108.3(45) . . ?
N1A C1A H1AC 108.0(34) . . ?
H1AA C1A H1AC 118.2(46) . . ?
H1AB C1A H1AC 106.2(42) . . ?
N1A C2A H2AA 107.0(28) . . ?
N1A C2A H2AB 108.7(28) . . ?
H2AA C2A H2AB 118.3(42) . . ?
N1A C2A H2AC 108.9(24) . . ?
H2AA C2A H2AC 105.2(36) . . ?
H2AB C2A H2AC 108.5(36) . . ?
N1A C3A H3AA 101.3(26) . . ?
N1A C3A H3AB 102.4(47) . . ?
H3AA C3A H3AB 127.4(52) . . ?
N1A C3A H3AC 101.1(27) . . ?
H3AA C3A H3AC 121.7(37) . . ?
H3AB C3A H3AC 98.6(53) . . ?
N2B B1B N1B 107.7(5) . . ?
N2B B1B H1B2 109.0(19) . . ?
N1B B1B H1B2 106.4(19) . . ?
N2B B1B H2B2 109.9(18) . . ?
N1B B1B H2B2 107.5(18) . . ?
H1B2 B1B H2B2 116.0(27) . . ?
C4B N2B B1B 177.3(6) . . ?
C3B N1B C1B 109.4(4) . . ?
C3B N1B C2B 108.1(4) . . ?
C1B N1B C2B 107.8(4) . . ?
C3B N1B B1B 111.9(4) . . ?
C1B N1B B1B 107.8(4) . . ?
C2B N1B B1B 111.7(4) . . ?
N1B C1B H1BA 108.9(23) . . ?
N1B C1B H1BB 111.8(28) . . ?
H1BA C1B H1BB 113.2(36) . . ?
N1B C1B H1BC 108.3(27) . . ?
H1BA C1B H1BC 105.2(37) . . ?
H1BB C1B H1BC 109.2(37) . . ?
N1B C2B H2BA 101.9(25) . . ?
N1B C2B H2BB 109.1(21) . . ?
H2BA C2B H2BB 118.6(35) . . ?
N1B C2B H2BC 110.2(27) . . ?
H2BA C2B H2BC 108.7(36) . . ?
H2BB C2B H2BC 108.1(35) . . ?
N1B C3B H3BA 102.3(30) . . ?
N1B C3B H3BB 110.4(26) . . ?
H3BA C3B H3BB 109.9(38) . . ?
N1B C3B H3BC 112.8(30) . . ?
H3BA C3B H3BC 118.6(42) . . ?
H3BB C3B H3BC 103.0(36) . . ?
N2C B1C N1C 108.2(5) . . ?
N2C B1C H1B3 111.4(20) . . ?
N1C B1C H1B3 102.5(20) . . ?
N2C B1C H2B3 109.4(21) . . ?
N1C B1C H2B3 106.3(21) . . ?
H1B3 B1C H2B3 118.3(29) . . ?
C2C N1C C3C 109.5(5) . . ?
C2C N1C C1C 109.5(5) . . ?
C3C N1C C1C 108.9(5) . . ?
C2C N1C B1C 111.3(4) . . ?
C3C N1C B1C 110.8(4) . . ?
C1C N1C B1C 106.8(5) . . ?
C4C N2C B1C 177.6(7) . . ?
N1C C1C H1CA 109.4(28) . . ?
N1C C1C H1CB 105.0(26) . . ?
H1CA C1C H1CB 115.6(38) . . ?
N1C C1C H1CC 103.6(34) . . ?
H1CA C1C H1CC 114.1(42) . . ?
H1CB C1C H1CC 108.2(42) . . ?
N1C C2C H2CA 108.5(30) . . ?
N1C C2C H2CB 108.4(24) . . ?
H2CA C2C H2CB 108.8(40) . . ?
N1C C2C H2CC 108.1(28) . . ?
H2CA C2C H2CC 114.1(41) . . ?
H2CB C2C H2CC 108.7(37) . . ?
N1C C3C H3CA 107.2(33) . . ?
N1C C3C H3CB 112.1(24) . . ?
H3CA C3C H3CB 106.9(40) . . ?
N1C C3C H3CC 108.2(23) . . ?
H3CA C3C H3CC 121.6(40) . . ?
H3CB C3C H3CC 100.8(34) . . ?
N2D B1D N1D 108.6(5) . . ?
N2D B1D H1B4 115.7(23) . . ?
N1D B1D H1B4 104.7(23) . . ?
N2D B1D H2B4 111.5(21) . . ?
N1D B1D H2B4 104.6(22) . . ?
H1B4 B1D H2B4 110.9(32) . . ?
C4D N2D B1D 178.2(6) . . ?
C3D N1D C1D 108.1(5) . . ?
C3D N1D C2D 108.2(5) . . ?
C1D N1D C2D 108.2(5) . . ?
C3D N1D B1D 112.5(4) . . ?
C1D N1D B1D 107.9(4) . . ?
C2D N1D B1D 111.8(4) . . ?
N1D C1D H1DA 107.3(31) . . ?
N1D C1D H1DB 108.9(34) . . ?
H1DA C1D H1DB 113.6(45) . . ?
N1D C1D H1DC 101.8(30) . . ?
H1DA C1D H1DC 112.6(43) . . ?
H1DB C1D H1DC 111.9(43) . . ?
N1D C2D H2DA 104.6(27) . . ?
N1D C2D H2DB 105.8(26) . . ?
H2DA C2D H2DB 109.5(38) . . ?
N1D C2D H2DC 107.8(28) . . ?
H2DA C2D H2DC 124.3(39) . . ?
H2DB C2D H2DC 103.6(40) . . ?
N1D C3D H3DA 103.9(25) . . ?
N1D C3D H3DB 105.0(30) . . ?
H3DA C3D H3DB 102.1(37) . . ?
N1D C3D H3DC 109.5(25) . . ?
H3DA C3D H3DC 119.5(37) . . ?
H3DB C3D H3DC 115.2(38) . . ?
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
B1A N2A 1.541(7) . ?
B1A N1A 1.598(7) . ?
B1A H1B1 1.20(4) . ?
B1A H2B1 1.11(4) . ?
N2A C4A 1.152(6) . ?
N1A C2A 1.472(6) . ?
N1A C1A 1.504(7) . ?
N1A C3A 1.517(6) . ?
C1A H1AA 1.16(7) . ?
C1A H1AB 0.89(4) . ?
C1A H1AC 0.93(5) . ?
C2A H2AA 0.96(5) . ?
C2A H2AB 0.99(5) . ?
C2A H2AC 1.06(4) . ?
C3A H3AA 1.09(5) . ?
C3A H3AB 0.91(7) . ?
C3A H3AC 1.04(5) . ?
B1B N2B 1.547(7) . ?
B1B N1B 1.592(7) . ?
B1B H1B2 1.06(3) . ?
B1B H2B2 1.16(3) . ?
N2B C4B 1.149(6) . ?
N1B C3B 1.470(7) . ?
N1B C1B 1.481(6) . ?
N1B C2B 1.521(6) . ?
C1B H1BA 1.05(4) . ?
C1B H1BB 0.97(4) . ?
C1B H1BC 0.97(4) . ?
C2B H2BA 1.01(4) . ?
C2B H2BB 1.06(4) . ?
C2B H2BC 1.03(5) . ?
C3B H3BA 0.94(5) . ?
C3B H3BB 1.04(5) . ?
C3B H3BC 0.89(4) . ?
B1C N2C 1.534(7) . ?
B1C N1C 1.601(7) . ?
B1C H1B3 1.17(4) . ?
B1C H2B3 1.14(4) . ?
N1C C2C 1.467(6) . ?
N1C C3C 1.497(6) . ?
N1C C1C 1.504(7) . ?
N2C C4C 1.138(7) . ?
C1C H1CA 1.04(5) . ?
C1C H1CB 1.10(5) . ?
C1C H1CC 0.81(4) . ?
C2C H2CA 0.99(5) . ?
C2C H2CB 0.98(4) . ?
C2C H2CC 1.05(5) . ?
C3C H3CA 0.93(5) . ?
C3C H3CB 1.01(4) . ?
C3C H3CC 1.10(4) . ?
B1D N2D 1.515(7) . ?
B1D N1D 1.590(7) . ?
B1D H1B4 1.11(4) . ?
B1D H2B4 1.08(4) . ?
N2D C4D 1.144(6) . ?
N1D C3D 1.492(7) . ?
N1D C1D 1.494(7) . ?
N1D C2D 1.512(6) . ?
C1D H1DA 0.96(5) . ?
C1D H1DB 0.90(5) . ?
C1D H1DC 1.07(5) . ?
C2D H2DA 1.01(5) . ?
C2D H2DB 0.99(5) . ?
C2D H2DC 1.16(6) . ?
C3D H3DA 0.93(4) . ?
C3D H3DB 1.00(5) . ?
C3D H3DC 0.97(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A B1A N2A C4A 148.0(131) . . . . ?
N2A B1A N1A C2A 64.4(6) . . . . ?
N2A B1A N1A C1A -174.6(5) . . . . ?
N2A B1A N1A C3A -58.3(6) . . . . ?
N1B B1B N2B C4B 178.8(1000) . . . . ?
N2B B1B N1B C3B -64.9(5) . . . . ?
N2B B1B N1B C1B 174.8(5) . . . . ?
N2B B1B N1B C2B 56.6(6) . . . . ?
N2C B1C N1C C2C 60.3(6) . . . . ?
N2C B1C N1C C3C -61.7(6) . . . . ?
N2C B1C N1C C1C 179.8(5) . . . . ?
N1C B1C N2C C4C -124.2(159) . . . . ?
N1D B1D N2D C4D 161.8(174) . . . . ?
N2D B1D N1D C3D -58.4(6) . . . . ?
N2D B1D N1D C1D -177.5(5) . . . . ?
N2D B1D N1D C2D 63.6(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134372
