#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004123.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_7004123
loop_
_publ_author_name
'Ly, Hanh V.'
'Konu, Jari'
'Parvez, Masood'
'Roesler, Roland'
_publ_section_title
;
 Tuning the electronic properties of cyclopentadienyl analogs with
 CB2N2 frameworks: 1,2-diphenyl-1,2-diaza-3,5-diborolyl ligands and
 their alkali metal salts
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              3454
_journal_page_last               3460
_journal_paper_doi               10.1039/b802930j
_journal_year                    2008
_chemical_formula_moiety         'C26 H24 B2 N2'
_chemical_formula_sum            'C26 H24 B2 N2'
_chemical_formula_weight         386.09
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                106.43(3)
_cell_angle_beta                 91.33(3)
_cell_angle_gamma                110.43(3)
_cell_formula_units_Z            2
_cell_length_a                   9.274(5)
_cell_length_b                   10.117(7)
_cell_length_c                   12.837(8)
_cell_measurement_reflns_used    7063
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.60
_cell_volume                     1072.6(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        DENZO-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'KappaCCD (Nonius, FR540C)'
_diffrn_measurement_method       'phiω scans'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590D, fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7063
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9966
_exptl_absorpt_correction_T_min  0.9905
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.072(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0910P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                2815
_reflns_number_total             3854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802930j.txt
_cod_data_source_block           1
_cod_database_code               7004123
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_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
N1 N 0.1909(2) 0.4611(2) 0.26724(15) 0.0409(5) Uani 1 1 d . . .
N2 N 0.1782(2) 0.39903(19) 0.35725(15) 0.0396(5) Uani 1 1 d . . .
C1 C 0.3287(3) 0.6624(3) 0.4319(2) 0.0575(7) Uani 1 1 d . . .
H1 H 0.2530 0.7099 0.4595 0.069 Uiso 1 1 calc R . .
C2 C 0.4763(4) 0.7816(3) 0.4858(3) 0.0859(12) Uani 1 1 d . . .
H2A H 0.4853 0.7958 0.5648 0.129 Uiso 0.50 1 calc PR . .
H2B H 0.4802 0.8737 0.4730 0.129 Uiso 0.50 1 calc PR . .
H2C H 0.5623 0.7552 0.4558 0.129 Uiso 0.50 1 calc PR . .
H2D H 0.5332 0.8207 0.4309 0.129 Uiso 0.50 1 calc PR . .
H2E H 0.5383 0.7428 0.5227 0.129 Uiso 0.50 1 calc PR . .
H2F H 0.4563 0.8613 0.5399 0.129 Uiso 0.50 1 calc PR . .
C3 C 0.1457(2) 0.3607(2) 0.15805(18) 0.0387(5) Uani 1 1 d . . .
C4 C 0.2023(3) 0.2474(2) 0.12295(19) 0.0447(6) Uani 1 1 d . . .
H4 H 0.2683 0.2324 0.1736 0.054 Uiso 1 1 d R . .
C5 C 0.1626(3) 0.1557(3) 0.0150(2) 0.0515(6) Uani 1 1 d . . .
H5 H 0.2026 0.0782 -0.0097 0.062 Uiso 1 1 d R . .
C6 C 0.0658(3) 0.1763(3) -0.0574(2) 0.0520(7) Uani 1 1 d . . .
H6 H 0.0384 0.1125 -0.1320 0.062 Uiso 1 1 d R . .
C7 C 0.0086(3) 0.2877(3) -0.0218(2) 0.0498(6) Uani 1 1 d . . .
H7 H -0.0578 0.3029 -0.0720 0.060 Uiso 1 1 d R . .
C8 C 0.0470(3) 0.3792(3) 0.08614(19) 0.0455(6) Uani 1 1 d . . .
H8 H 0.0050 0.4552 0.1115 0.055 Uiso 1 1 d R . .
C9 C 0.0584(3) 0.2561(2) 0.34137(18) 0.0402(5) Uani 1 1 d . . .
C10 C -0.0920(3) 0.2263(3) 0.2978(2) 0.0502(6) Uani 1 1 d . . .
H10 H -0.1142 0.2996 0.2737 0.060 Uiso 1 1 d R . .
C11 C -0.2068(3) 0.0905(3) 0.2895(2) 0.0649(8) Uani 1 1 d . . .
H11 H -0.3106 0.0674 0.2573 0.078 Uiso 1 1 d R . .
C12 C -0.1730(4) -0.0135(3) 0.3249(2) 0.0697(9) Uani 1 1 d . . .
H12 H -0.2542 -0.1059 0.3207 0.084 Uiso 1 1 d R . .
C13 C -0.0235(4) 0.0167(3) 0.3673(2) 0.0616(8) Uani 1 1 d . . .
H13 H 0.0009 -0.0546 0.3927 0.074 Uiso 1 1 d R . .
C14 C 0.0935(3) 0.1507(2) 0.37459(19) 0.0479(6) Uani 1 1 d . . .
H14 H 0.1988 0.1706 0.4017 0.057 Uiso 1 1 d R . .
C15 C 0.3251(3) 0.7170(2) 0.22943(19) 0.0445(6) Uani 1 1 d . . .
C16 C 0.3751(3) 0.6814(3) 0.1267(2) 0.0545(7) Uani 1 1 d . . .
H16 H 0.3871 0.5880 0.0976 0.065 Uiso 1 1 d R . .
C17 C 0.4102(3) 0.7797(3) 0.0663(2) 0.0623(8) Uani 1 1 d . . .
H17 H 0.4441 0.7534 -0.0041 0.075 Uiso 1 1 d R . .
C18 C 0.3942(3) 0.9152(3) 0.1059(2) 0.0615(8) Uani 1 1 d . . .
H18 H 0.4167 0.9826 0.0635 0.074 Uiso 1 1 d R . .
C19 C 0.3463(3) 0.9536(3) 0.2069(2) 0.0543(7) Uani 1 1 d . . .
H19 H 0.3353 1.0478 0.2342 0.065 Uiso 1 1 d R . .
C20 C 0.3141(3) 0.8565(3) 0.2679(2) 0.0470(6) Uani 1 1 d . . .
H20 H 0.2845 0.8871 0.3393 0.056 Uiso 1 1 d R . .
C21 C 0.2555(3) 0.4829(2) 0.57120(18) 0.0406(6) Uani 1 1 d . . .
C22 C 0.1206(3) 0.4016(2) 0.60647(19) 0.0439(6) Uani 1 1 d . . .
H22 H 0.0235 0.3575 0.5590 0.053 Uiso 1 1 d R . .
C23 C 0.1224(3) 0.3821(3) 0.70850(19) 0.0499(6) Uani 1 1 d . . .
H23 H 0.0278 0.3268 0.7306 0.060 Uiso 1 1 d R . .
C24 C 0.2589(3) 0.4411(3) 0.7787(2) 0.0590(7) Uani 1 1 d . . .
H24 H 0.2595 0.4261 0.8493 0.071 Uiso 1 1 d R . .
C25 C 0.3938(3) 0.5216(3) 0.7467(2) 0.0626(8) Uani 1 1 d . . .
H25 H 0.4901 0.5635 0.7948 0.075 Uiso 1 1 d R . .
C26 C 0.3916(3) 0.5437(3) 0.6454(2) 0.0509(6) Uani 1 1 d . . .
H26 H 0.4869 0.6027 0.6264 0.061 Uiso 1 1 d R . .
B1 B 0.2820(3) 0.6144(3) 0.3044(2) 0.0460(7) Uani 1 1 d . . .
B2 B 0.2572(3) 0.5099(3) 0.4570(2) 0.0414(6) Uani 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'
N N 0.0061 0.0033 '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'
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
B1 N1 C3 129.66(19) . . ?
B1 N1 N2 110.44(18) . . ?
C3 N1 N2 118.05(17) . . ?
B2 N2 C9 128.48(19) . . ?
B2 N2 N1 111.11(18) . . ?
C9 N2 N1 117.56(17) . . ?
C2 C1 B1 121.0(2) . . ?
C2 C1 B2 125.3(2) . . ?
B1 C1 B2 102.3(2) . . ?
C2 C1 H1 101.2 . . ?
B1 C1 H1 101.2 . . ?
B2 C1 H1 101.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C2 H2D 109.5 . . ?
H2A C2 H2D 141.1 . . ?
H2B C2 H2D 56.3 . . ?
H2C C2 H2D 56.3 . . ?
C1 C2 H2E 109.5 . . ?
H2A C2 H2E 56.3 . . ?
H2B C2 H2E 141.1 . . ?
H2C C2 H2E 56.3 . . ?
H2D C2 H2E 109.5 . . ?
C1 C2 H2F 109.5 . . ?
H2A C2 H2F 56.3 . . ?
H2B C2 H2F 56.3 . . ?
H2C C2 H2F 141.1 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
C8 C3 C4 119.8(2) . . ?
C8 C3 N1 119.2(2) . . ?
C4 C3 N1 121.0(2) . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.6 . . ?
C3 C8 C7 119.9(2) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 120.6 . . ?
C14 C9 C10 120.3(2) . . ?
C14 C9 N2 119.1(2) . . ?
C10 C9 N2 120.5(2) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 121.5 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.7(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 120.6 . . ?
C20 C15 C16 116.7(2) . . ?
C20 C15 B1 117.8(2) . . ?
C16 C15 B1 125.5(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 120.7 . . ?
C19 C20 C15 122.1(3) . . ?
C19 C20 H20 118.4 . . ?
C15 C20 H20 119.4 . . ?
C26 C21 C22 116.3(2) . . ?
C26 C21 B2 120.5(2) . . ?
C22 C21 B2 123.2(2) . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 118.2 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 120.8 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 121.8(2) . . ?
C25 C26 H26 118.3 . . ?
C21 C26 H26 119.8 . . ?
N1 B1 C15 124.7(2) . . ?
N1 B1 C1 108.4(2) . . ?
C15 B1 C1 126.8(2) . . ?
N2 B2 C21 124.2(2) . . ?
N2 B2 C1 107.6(2) . . ?
C21 B2 C1 127.9(2) . . ?
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
N1 B1 1.412(3) . ?
N1 C3 1.429(3) . ?
N1 N2 1.452(3) . ?
N2 B2 1.416(3) . ?
N2 C9 1.438(3) . ?
C1 C2 1.462(4) . ?
C1 B1 1.572(4) . ?
C1 B2 1.581(4) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C3 C8 1.379(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.388(4) . ?
C4 H4 0.9599 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9600 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9599 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9600 . ?
C8 H8 0.9600 . ?
C9 C14 1.385(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.387(4) . ?
C10 H10 0.9600 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9600 . ?
C12 C13 1.374(5) . ?
C12 H12 0.9600 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9600 . ?
C14 H14 0.9600 . ?
C15 C20 1.398(4) . ?
C15 C16 1.401(4) . ?
C15 B1 1.568(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9600 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9600 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9600 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9600 . ?
C20 H20 0.9600 . ?
C21 C26 1.396(3) . ?
C21 C22 1.402(3) . ?
C21 B2 1.565(4) . ?
C22 C23 1.379(3) . ?
C22 H22 0.9600 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9600 . ?
C24 C25 1.378(4) . ?
C24 H24 0.9600 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9600 . ?
C26 H26 0.9600 . ?
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
B1 N1 N2 B2 1.4(3) . . . . ?
C3 N1 N2 B2 167.4(2) . . . . ?
B1 N1 N2 C9 163.9(2) . . . . ?
C3 N1 N2 C9 -30.1(3) . . . . ?
B1 N1 C3 C8 -66.1(3) . . . . ?
N2 N1 C3 C8 131.0(2) . . . . ?
B1 N1 C3 C4 112.5(3) . . . . ?
N2 N1 C3 C4 -50.4(3) . . . . ?
C8 C3 C4 C5 1.7(3) . . . . ?
N1 C3 C4 C5 -176.9(2) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C7 -0.2(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C4 C3 C8 C7 -2.1(3) . . . . ?
N1 C3 C8 C7 176.5(2) . . . . ?
C6 C7 C8 C3 1.4(4) . . . . ?
B2 N2 C9 C14 -65.2(3) . . . . ?
N1 N2 C9 C14 135.7(2) . . . . ?
B2 N2 C9 C10 111.9(3) . . . . ?
N1 N2 C9 C10 -47.1(3) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
N2 C9 C10 C11 -176.3(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 C12 C13 C14 0.0(4) . . . . ?
C10 C9 C14 C13 -2.0(4) . . . . ?
N2 C9 C14 C13 175.2(2) . . . . ?
C12 C13 C14 C9 1.6(4) . . . . ?
C20 C15 C16 C17 -0.6(4) . . . . ?
B1 C15 C16 C17 179.9(2) . . . . ?
C15 C16 C17 C18 -1.0(4) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 -1.5(4) . . . . ?
C16 C15 C20 C19 1.9(3) . . . . ?
B1 C15 C20 C19 -178.6(2) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
B2 C21 C22 C23 -178.7(2) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 0.5(4) . . . . ?
C24 C25 C26 C21 -1.7(4) . . . . ?
C22 C21 C26 C25 1.6(4) . . . . ?
B2 C21 C26 C25 -179.9(2) . . . . ?
C3 N1 B1 C15 14.1(4) . . . . ?
N2 N1 B1 C15 177.9(2) . . . . ?
C3 N1 B1 C1 -166.8(2) . . . . ?
N2 N1 B1 C1 -2.9(3) . . . . ?
C20 C15 B1 N1 136.3(3) . . . . ?
C16 C15 B1 N1 -44.2(4) . . . . ?
C20 C15 B1 C1 -42.7(4) . . . . ?
C16 C15 B1 C1 136.8(3) . . . . ?
C2 C1 B1 N1 148.3(3) . . . . ?
B2 C1 B1 N1 3.1(3) . . . . ?
C2 C1 B1 C15 -32.5(5) . . . . ?
B2 C1 B1 C15 -177.8(3) . . . . ?
C9 N2 B2 C21 15.0(4) . . . . ?
N1 N2 B2 C21 175.1(2) . . . . ?
C9 N2 B2 C1 -159.4(2) . . . . ?
N1 N2 B2 C1 0.7(3) . . . . ?
C26 C21 B2 N2 137.6(3) . . . . ?
C22 C21 B2 N2 -44.1(4) . . . . ?
C26 C21 B2 C1 -49.2(4) . . . . ?
C22 C21 B2 C1 129.1(3) . . . . ?
C2 C1 B2 N2 -145.4(3) . . . . ?
B1 C1 B2 N2 -2.3(3) . . . . ?
C2 C1 B2 C21 40.5(5) . . . . ?
B1 C1 B2 C21 -176.4(2) . . . . ?
