#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:08:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178770 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/24/4102475.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_4102475
loop_
_publ_author_name
'Scott R. Daly'
'Brian J. Bellott'
'Do Young Kim'
'Gregory S. Girolami'
_publ_contact_author_address
;Department of Chemistry, Box 4-6
University of Illinois at Urbana-Champaign
600 South Mathews
Urbana, IL 61801
;
_publ_contact_author_email       girolami@scs.illinois.edu
_publ_contact_author_fax         '(217) 333-2685'
_publ_contact_author_name        'Gregory S. Girolami'
_publ_contact_author_phone       ' (217) 333-2729'
_publ_section_title
;
 Synthesis of the Long-Sought Unsubstituted Aminodiboranate
 Na(H3B-NH2-BH3) and Its N-Alkyl Analogs
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7254
_journal_page_last               7255
_journal_paper_doi               10.1021/ja1016427
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C3 H14 B2 N Na O'
_chemical_formula_weight         124.76
_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                91.984(2)
_cell_angle_beta                 97.495(2)
_cell_angle_gamma                114.189(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2911(3)
_cell_length_b                   9.9884(4)
_cell_length_c                   10.8264(4)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      1.91
_cell_volume                     807.02(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11540
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.98864
_exptl_absorpt_correction_T_min  0.96783
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP/SHELXTL
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3563
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                2784
_reflns_number_total             3563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja1016427_si_002_2.cif
_cod_data_source_block           fa51d_face
_cod_database_code               4102475
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
Na1 Na 0.45213(5) 0.29919(5) 0.02644(4) 0.03408(13) Uani 1 1 d .
B1 B 0.62381(17) 0.23187(14) -0.16277(12) 0.0320(3) Uani 1 1 d .
H11 H 0.4746(15) 0.1885(12) -0.1783(10) 0.038(3) Uiso 1 1 d .
H12 H 0.6777(16) 0.2491(13) -0.0602(12) 0.046(3) Uiso 1 1 d .
H13 H 0.6694(14) 0.1577(12) -0.2141(10) 0.031(3) Uiso 1 1 d .
B2 B 0.63083(18) 0.49857(15) -0.15452(13) 0.0361(3) Uani 1 1 d .
H21 H 0.4833(16) 0.4492(13) -0.1678(11) 0.042(3) Uiso 1 1 d .
H22 H 0.6791(15) 0.5165(13) -0.0496(11) 0.039(3) Uiso 1 1 d .
H23 H 0.6855(15) 0.6107(13) -0.1967(11) 0.040(3) Uiso 1 1 d .
N1 N 0.69709(11) 0.38870(10) -0.21414(8) 0.0296(2) Uani 1 1 d D
H1 H 0.6562(16) 0.3711(13) -0.2927(10) 0.037(3) Uiso 1 1 d D
C1 C 0.89379(15) 0.45287(14) -0.20589(12) 0.0459(3) Uani 1 1 d .
H1A H 0.9338 0.5461 -0.2444 0.069 Uiso 1 1 calc R
H1B H 0.9286 0.3840 -0.2500 0.069 Uiso 1 1 calc R
H1C H 0.9495 0.4712 -0.1178 0.069 Uiso 1 1 calc R
O1 O 0.16124(10) 0.11445(9) -0.02133(9) 0.0460(2) Uani 1 1 d .
C11 C -0.00208(15) 0.13340(13) -0.02961(13) 0.0446(3) Uani 1 1 d .
H11A H -0.0645 0.1086 -0.1173 0.054 Uiso 1 1 calc R
H11B H 0.0257 0.2378 -0.0049 0.054 Uiso 1 1 calc R
C12 C 0.12152(16) -0.03729(13) -0.05332(13) 0.0445(3) Uani 1 1 d .
H12A H 0.2343 -0.0506 -0.0448 0.053 Uiso 1 1 calc R
H12B H 0.0624 -0.0665 -0.1416 0.053 Uiso 1 1 calc R
Na2 Na 0.59154(5) -0.00875(5) 0.34901(4) 0.03306(12) Uani 1 1 d .
B3 B 0.64400(17) 0.26644(14) 0.25429(12) 0.0319(3) Uani 1 1 d .
H31 H 0.7493(15) 0.2279(12) 0.2877(11) 0.039(3) Uiso 1 1 d .
H32 H 0.5239(16) 0.1711(14) 0.2058(11) 0.047(4) Uiso 1 1 d .
H33 H 0.6900(14) 0.3542(13) 0.1902(11) 0.041(3) Uiso 1 1 d .
N2 N 0.58434(12) 0.32681(9) 0.36925(8) 0.0288(2) Uani 1 1 d D
H2 H 0.4935(14) 0.3426(12) 0.3378(11) 0.033(3) Uiso 1 1 d D
C2 C 0.72575(17) 0.46918(13) 0.42855(12) 0.0453(3) Uani 1 1 d .
H2A H 0.6817 0.5075 0.4949 0.068 Uiso 1 1 calc R
H2B H 0.7578 0.5398 0.3655 0.068 Uiso 1 1 calc R
H2C H 0.8316 0.4547 0.4645 0.068 Uiso 1 1 calc R
B4 B 0.51960(17) 0.21282(14) 0.46911(11) 0.0316(3) Uani 1 1 d .
H41 H 0.4118(16) 0.1065(13) 0.4213(11) 0.040(3) Uiso 1 1 d .
H42 H 0.6396(16) 0.1944(12) 0.5140(11) 0.039(3) Uiso 1 1 d .
H43 H 0.4678(15) 0.2590(13) 0.5410(12) 0.044(3) Uiso 1 1 d .
O2 O 0.88542(10) 0.01518(8) 0.39833(7) 0.0363(2) Uani 1 1 d .
C21 C 1.02224(15) 0.14124(12) 0.47342(12) 0.0411(3) Uani 1 1 d .
H21A H 0.9831 0.2224 0.4763 0.049 Uiso 1 1 calc R
H21B H 1.1329 0.1753 0.4353 0.049 Uiso 1 1 calc R
C22 C 0.93956(16) -0.10389(13) 0.39631(12) 0.0413(3) Uani 1 1 d .
H22A H 1.0483 -0.0755 0.3564 0.050 Uiso 1 1 calc R
H22B H 0.8434 -0.1916 0.3461 0.050 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O1 Na1 B2 97.06(4) . 2_665
O1 Na1 B1 102.25(4) . .
B2 Na1 B1 149.64(4) 2_665 .
O1 Na1 B3 112.86(4) . .
B2 Na1 B3 89.76(4) 2_665 .
B1 Na1 B3 103.76(4) . .
O1 Na1 B2 123.22(4) . .
B2 Na1 B2 95.51(4) 2_665 .
B1 Na1 B2 54.26(4) . .
B3 Na1 B2 122.34(4) . .
O1 Na1 Na1 120.51(3) . 2_665
B2 Na1 Na1 49.57(3) 2_665 2_665
B1 Na1 Na1 100.14(3) . 2_665
B3 Na1 Na1 113.96(3) . 2_665
B2 Na1 Na1 45.93(3) . 2_665
O1 Na1 H11 80.8(3) . .
B2 Na1 H11 148.7(3) 2_665 .
B1 Na1 H11 22.9(3) . .
B3 Na1 H11 120.1(3) . .
B2 Na1 H11 61.7(3) . .
Na1 Na1 H11 104.7(3) 2_665 .
O1 Na1 H12 115.4(3) . .
B2 Na1 H12 147.3(3) 2_665 .
B1 Na1 H12 22.7(3) . .
B3 Na1 H12 81.4(3) . .
B2 Na1 H12 64.2(3) . .
Na1 Na1 H12 105.9(3) 2_665 .
H11 Na1 H12 43.9(4) . .
O1 Na1 H21 103.1(3) . .
B2 Na1 H21 90.2(3) 2_665 .
B1 Na1 H21 62.9(3) . .
B3 Na1 H21 143.8(3) . .
B2 Na1 H21 21.9(3) . .
Na1 Na1 H21 45.0(3) 2_665 .
H11 Na1 H21 60.5(4) . .
H12 Na1 H21 79.3(4) . .
O1 Na1 H22 144.4(3) . .
B2 Na1 H22 85.5(3) 2_665 .
B1 Na1 H22 65.3(3) . .
B3 Na1 H22 102.6(3) . .
B2 Na1 H22 22.2(3) . .
Na1 Na1 H22 40.1(3) 2_665 .
H11 Na1 H22 79.2(4) . .
H12 Na1 H22 66.1(4) . .
H21 Na1 H22 41.4(4) . .
O1 Na1 H32 91.4(3) . .
B2 Na1 H32 99.7(3) 2_665 .
B1 Na1 H32 103.0(3) . .
B3 Na1 H32 22.6(3) . .
B2 Na1 H32 140.0(3) . .
Na1 Na1 H32 135.0(3) 2_665 .
H11 Na1 H32 111.6(4) . .
H12 Na1 H32 84.1(4) . .
H21 Na1 H32 161.4(4) . .
H22 Na1 H32 123.3(4) . .
O1 Na1 H33 134.7(3) . .
B2 Na1 H33 86.6(3) 2_665 .
B1 Na1 H33 96.0(3) . .
B3 Na1 H33 21.8(3) . .
B2 Na1 H33 101.1(3) . .
Na1 Na1 H33 96.0(3) 2_665 .
H11 Na1 H33 117.2(4) . .
H12 Na1 H33 73.6(4) . .
H21 Na1 H33 122.1(4) . .
H22 Na1 H33 80.8(4) . .
H32 Na1 H33 43.8(4) . .
N1 B1 Na2 112.17(7) . 2_655
N1 B1 Na1 97.25(7) . .
Na2 B1 Na1 116.96(5) 2_655 .
N1 B1 H11 106.8(6) . .
Na2 B1 H11 57.7(6) 2_655 .
Na1 B1 H11 60.9(6) . .
N1 B1 H12 107.0(6) . .
Na2 B1 H12 140.8(6) 2_655 .
Na1 B1 H12 56.2(6) . .
H11 B1 H12 110.6(8) . .
N1 B1 H13 109.5(5) . .
Na2 B1 H13 55.2(5) 2_655 .
Na1 B1 H13 153.1(5) . .
H11 B1 H13 111.3(8) . .
H12 B1 H13 111.3(8) . .
N1 B2 Na1 173.17(9) . 2_665
N1 B2 Na1 94.32(7) . .
Na1 B2 Na1 84.49(4) 2_665 .
N1 B2 H21 109.8(6) . .
Na1 B2 H21 75.6(6) 2_665 .
Na1 B2 H21 61.9(6) . .
N1 B2 H22 108.7(6) . .
Na1 B2 H22 65.1(6) 2_665 .
Na1 B2 H22 55.4(6) . .
H21 B2 H22 106.8(8) . .
N1 B2 H23 111.1(6) . .
Na1 B2 H23 69.7(6) 2_665 .
Na1 B2 H23 154.1(6) . .
H21 B2 H23 110.9(9) . .
H22 B2 H23 109.4(8) . .
C1 N1 B2 112.13(9) . .
C1 N1 B1 111.55(9) . .
B2 N1 B1 113.79(8) . .
C1 N1 H1 105.1(8) . .
B2 N1 H1 109.1(8) . .
B1 N1 H1 104.5(8) . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C12 O1 C11 109.71(9) . .
C12 O1 Na1 123.45(7) . .
C11 O1 Na1 126.77(7) . .
O1 C11 C12 110.86(10) . 2
O1 C11 H11A 109.5 . .
C12 C11 H11A 109.5 2 .
O1 C11 H11B 109.5 . .
C12 C11 H11B 109.5 2 .
H11A C11 H11B 108.1 . .
O1 C12 C11 110.72(10) . 2
O1 C12 H12A 109.5 . .
C11 C12 H12A 109.5 2 .
O1 C12 H12B 109.5 . .
C11 C12 H12B 109.5 2 .
H12A C12 H12B 108.1 . .
O2 Na2 B1 114.96(4) . 2_655
O2 Na2 B4 115.08(4) . .
B1 Na2 B4 129.59(4) 2_655 .
O2 Na2 B4 90.83(3) . 2_656
B1 Na2 B4 89.20(4) 2_655 2_656
B4 Na2 B4 95.79(4) . 2_656
O2 Na2 B3 101.82(3) . .
B1 Na2 B3 107.94(4) 2_655 .
B4 Na2 B3 55.56(4) . .
B4 Na2 B3 151.34(4) 2_656 .
O2 Na2 Na2 109.04(3) . 2_656
B1 Na2 Na2 117.63(3) 2_655 2_656
B4 Na2 Na2 48.02(3) . 2_656
B4 Na2 Na2 47.77(3) 2_656 2_656
B3 Na2 Na2 103.58(3) . 2_656
O2 Na2 H31 79.6(3) . .
B1 Na2 H31 117.7(3) 2_655 .
B4 Na2 H31 66.6(3) . .
B4 Na2 H31 153.0(3) 2_656 .
B3 Na2 H31 22.2(3) . .
Na2 Na2 H31 111.7(3) 2_656 .
O2 Na2 H32 119.6(3) . .
B1 Na2 H32 86.6(3) 2_655 .
B4 Na2 H32 63.7(3) . .
B4 Na2 H32 148.0(3) 2_656 .
B3 Na2 H32 22.8(3) . .
Na2 Na2 H32 107.7(3) 2_656 .
H31 Na2 H32 42.5(4) . .
O2 Na2 H41 137.0(3) . .
B1 Na2 H41 108.0(3) 2_655 .
B4 Na2 H41 22.9(3) . .
B4 Na2 H41 88.2(3) 2_656 .
B3 Na2 H41 64.9(3) . .
Na2 Na2 H41 44.9(3) 2_656 .
H31 Na2 H41 82.1(4) . .
H32 Na2 H41 63.2(4) . .
O2 Na2 H42 92.9(3) . .
B1 Na2 H42 152.0(3) 2_655 .
B4 Na2 H42 23.6(3) . .
B4 Na2 H42 88.3(3) 2_656 .
B3 Na2 H42 65.7(3) . .
Na2 Na2 H42 45.2(3) 2_656 .
H31 Na2 H42 67.3(4) . .
H32 Na2 H42 80.9(4) . .
H41 Na2 H42 44.0(4) . .
N2 B3 Na2 94.85(6) . .
N2 B3 Na1 109.19(7) . .
Na2 B3 Na1 124.71(5) . .
N2 B3 H31 110.4(6) . .
Na2 B3 H31 52.9(6) . .
Na1 B3 H31 140.4(6) . .
N2 B3 H32 106.6(6) . .
Na2 B3 H32 65.5(6) . .
Na1 B3 H32 60.2(6) . .
H31 B3 H32 108.8(9) . .
N2 B3 H33 108.9(6) . .
Na2 B3 H33 155.9(6) . .
Na1 B3 H33 51.6(6) . .
H31 B3 H33 112.2(8) . .
H32 B3 H33 109.8(9) . .
C2 N2 B4 111.20(9) . .
C2 N2 B3 111.33(9) . .
B4 N2 B3 113.82(8) . .
C2 N2 H2 107.6(8) . .
B4 N2 H2 107.0(8) . .
B3 N2 H2 105.4(8) . .
N2 C2 H2A 109.5 . .
N2 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
N2 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N2 B4 Na2 95.67(6) . .
N2 B4 Na2 179.11(8) . 2_656
Na2 B4 Na2 84.21(4) . 2_656
N2 B4 H41 109.4(6) . .
Na2 B4 H41 56.8(6) . .
Na2 B4 H41 71.3(6) 2_656 .
N2 B4 H42 107.7(6) . .
Na2 B4 H42 62.7(6) . .
Na2 B4 H42 71.5(6) 2_656 .
H41 B4 H42 110.3(8) . .
N2 B4 H43 109.3(6) . .
Na2 B4 H43 154.9(6) . .
Na2 B4 H43 70.9(6) 2_656 .
H41 B4 H43 110.2(8) . .
H42 B4 H43 110.0(9) . .
C21 O2 C22 109.78(8) . .
C21 O2 Na2 121.82(7) . .
C22 O2 Na2 125.40(6) . .
O2 C21 C22 110.54(9) . 2_756
O2 C21 H21A 109.5 . .
C22 C21 H21A 109.5 2_756 .
O2 C21 H21B 109.5 . .
C22 C21 H21B 109.5 2_756 .
H21A C21 H21B 108.1 . .
O2 C22 C21 110.55(10) . 2_756
O2 C22 H22A 109.5 . .
C21 C22 H22A 109.5 2_756 .
O2 C22 H22B 109.5 . .
C21 C22 H22B 109.5 2_756 .
H22A C22 H22B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.3346(9) .
Na1 B2 2.7694(14) 2_665
Na1 B1 2.8503(13) .
Na1 B3 2.8603(13) .
Na1 B2 2.9341(14) .
Na1 Na1 3.8365(8) 2_665
Na1 H11 2.505(11) .
Na1 H12 2.413(12) .
Na1 H21 2.603(12) .
Na1 H22 2.472(11) .
Na1 H32 2.502(12) .
Na1 H33 2.338(11) .
B1 N1 1.5814(15) .
B1 Na2 2.7766(14) 2_655
B1 H11 1.117(11) .
B1 H12 1.121(12) .
B1 H13 1.121(11) .
B2 N1 1.5686(16) .
B2 Na1 2.7694(14) 2_665
B2 H21 1.102(12) .
B2 H22 1.136(12) .
B2 H23 1.158(12) .
N1 C1 1.4764(13) .
N1 H1 0.857(10) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O1 C12 1.4320(14) .
O1 C11 1.4342(13) .
C11 C12 1.4903(16) 2
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C11 1.4903(16) 2
C12 H12A 0.9900 .
C12 H12B 0.9900 .
Na2 O2 2.3354(8) .
Na2 B1 2.7766(14) 2_655
Na2 B4 2.8335(14) .
Na2 B4 2.8449(13) 2_656
Na2 B3 2.8509(13) .
Na2 Na2 3.8072(8) 2_656
Na2 H31 2.354(11) .
Na2 H32 2.595(12) .
Na2 H41 2.410(11) .
Na2 H42 2.524(12) .
B3 N2 1.5844(16) .
B3 H31 1.115(12) .
B3 H32 1.107(12) .
B3 H33 1.110(12) .
N2 C2 1.4775(14) .
N2 B4 1.5777(14) .
N2 H2 0.861(10) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
B4 Na2 2.8449(13) 2_656
B4 H41 1.122(12) .
B4 H42 1.136(12) .
B4 H43 1.108(12) .
O2 C21 1.4321(13) .
O2 C22 1.4335(13) .
C21 C22 1.4985(17) 2_756
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C21 1.4985(17) 2_756
C22 H22A 0.9900 .
C22 H22B 0.9900 .
