#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178663 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077401.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_4077401
loop_
_publ_author_name
'Zi, Guofu'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 A Novel Carbons-Adjacentarachno-C2B10Carborane Tetraanion Bearing both
 Hexagonal and Pentagonal Bonding Faces
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              3836
_journal_paper_doi               10.1021/om0105324
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C22 H42 B10 Na2 O3'
_chemical_formula_weight         508.64
_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                103.805(3)
_cell_angle_beta                 90.036(3)
_cell_angle_gamma                116.463(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7671(17)
_cell_length_b                   11.7823(16)
_cell_length_c                   12.4196(19)
_cell_measurement_temperature    293(2)
_cell_volume                     1485.6(4)
_computing_cell_refinement       'Bruker SMART CCD'
_computing_data_collection       'Bruker SMART CCD'
_computing_data_reduction        'Bruker SMART CCD'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8390
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          1.910
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.2102
_reflns_number_gt                2446
_reflns_number_total             5207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0105324.cif
_cod_data_source_block           compound_4
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4077401
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
Na2 Na 0.91812(13) 0.48688(14) 0.14323(12) 0.0626(5) Uani 1 1 d .
Na1 Na 0.45631(12) 0.33134(13) -0.02651(13) 0.0617(5) Uani 1 1 d .
C1 C 0.5299(3) 0.3923(3) -0.2396(3) 0.0476(9) Uani 1 1 d .
C2 C 0.5321(3) 0.2711(3) -0.2385(3) 0.0471(9) Uani 1 1 d .
C3 C 0.4243(4) 0.3788(5) -0.3203(4) 0.0596(11) Uani 1 1 d .
H3B H 0.435(3) 0.457(3) -0.330(3) 0.057(11) Uiso 1 1 d .
H3A H 0.347(4) 0.353(3) -0.286(3) 0.063(11) Uiso 1 1 d .
C4 C 0.4300(4) 0.1461(4) -0.3170(3) 0.0582(10) Uani 1 1 d .
H4B H 0.459(4) 0.077(4) -0.332(3) 0.087(14) Uiso 1 1 d .
H4A H 0.353(4) 0.121(3) -0.288(3) 0.070(12) Uiso 1 1 d .
C11 C 0.3973(3) 0.1608(4) -0.4282(3) 0.0588(10) Uani 1 1 d .
C12 C 0.3705(4) 0.0654(5) -0.5265(4) 0.0754(12) Uani 1 1 d .
H12A H 0.375(3) -0.020(3) -0.528(3) 0.064(11) Uiso 1 1 d .
C13 C 0.3386(5) 0.0823(8) -0.6272(4) 0.1007(19) Uani 1 1 d .
H13A H 0.313(4) 0.015(4) -0.686(4) 0.082(15) Uiso 1 1 d .
C14 C 0.3370(5) 0.1993(7) -0.6270(5) 0.0966(18) Uani 1 1 d .
H14A H 0.312(4) 0.204(4) -0.690(4) 0.100(17) Uiso 1 1 d .
C15 C 0.3647(5) 0.2944(6) -0.5307(4) 0.0796(14) Uani 1 1 d .
H15A H 0.366(4) 0.365(4) -0.529(4) 0.075(16) Uiso 1 1 d .
C16 C 0.3948(3) 0.2780(4) -0.4295(3) 0.0618(11) Uani 1 1 d .
C21 C 0.6974(5) 0.3327(6) 0.2893(5) 0.1144(18) Uani 1 1 d .
H21A H 0.6903 0.4135 0.3011 0.137 Uiso 1 1 calc R
H21B H 0.6310 0.2654 0.2307 0.137 Uiso 1 1 calc R
C22 C 0.6861(8) 0.2938(12) 0.3865(7) 0.223(5) Uani 1 1 d .
H22A H 0.6045 0.2170 0.3805 0.268 Uiso 1 1 calc R
H22B H 0.6904 0.3639 0.4489 0.268 Uiso 1 1 calc R
C23 C 0.7892(8) 0.2632(11) 0.4046(8) 0.222(5) Uani 1 1 d .
H23A H 0.8339 0.3097 0.4795 0.267 Uiso 1 1 calc R
H23B H 0.7563 0.1695 0.3955 0.267 Uiso 1 1 calc R
C24 C 0.8680(6) 0.3012(7) 0.3290(6) 0.138(3) Uani 1 1 d .
H24A H 0.8770 0.2268 0.2839 0.166 Uiso 1 1 calc R
H24B H 0.9519 0.3678 0.3664 0.166 Uiso 1 1 calc R
C31 C 0.9480(6) 0.7866(5) 0.2342(5) 0.1086(18) Uani 1 1 d .
H31A H 0.8796 0.7727 0.1810 0.130 Uiso 1 1 calc R
H31B H 1.0265 0.8139 0.1997 0.130 Uiso 1 1 calc R
C32 C 0.9627(7) 0.8878(6) 0.3352(7) 0.144(3) Uani 1 1 d .
H32A H 0.8851 0.8974 0.3424 0.172 Uiso 1 1 calc R
H32B H 1.0333 0.9720 0.3349 0.172 Uiso 1 1 calc R
C33 C 0.9893(7) 0.8377(7) 0.4282(6) 0.147(3) Uani 1 1 d .
H33A H 1.0777 0.8901 0.4618 0.176 Uiso 1 1 calc R
H33B H 0.9339 0.8400 0.4856 0.176 Uiso 1 1 calc R
C34 C 0.9632(8) 0.7032(7) 0.3745(5) 0.144(3) Uani 1 1 d .
H34A H 1.0408 0.6945 0.3819 0.173 Uiso 1 1 calc R
H34B H 0.8997 0.6439 0.4112 0.173 Uiso 1 1 calc R
C41 C 0.1818(5) 0.0582(5) -0.0524(5) 0.1104(19) Uani 1 1 d .
H41A H 0.1470 0.0241 -0.1307 0.132 Uiso 1 1 calc R
H41B H 0.1524 0.1213 -0.0165 0.132 Uiso 1 1 calc R
C42 C 0.1426(6) -0.0465(7) 0.0007(7) 0.160(3) Uani 1 1 d .
H42A H 0.1190 -0.0204 0.0739 0.192 Uiso 1 1 calc R
H42B H 0.0691 -0.1239 -0.0437 0.192 Uiso 1 1 calc R
C43 C 0.2450(7) -0.0740(7) 0.0108(7) 0.157(3) Uani 1 1 d .
H43A H 0.2316 -0.1529 -0.0459 0.188 Uiso 1 1 calc R
H43B H 0.2548 -0.0871 0.0838 0.188 Uiso 1 1 calc R
C44 C 0.3567(5) 0.0383(6) -0.0039(7) 0.145(3) Uani 1 1 d .
H44A H 0.4119 0.0866 0.0664 0.174 Uiso 1 1 calc R
H44B H 0.4043 0.0099 -0.0581 0.174 Uiso 1 1 calc R
O1 O 0.3162(3) 0.1177(3) -0.0409(3) 0.0934(11) Uani 1 1 d .
O2 O 0.8194(3) 0.3524(3) 0.2598(3) 0.1024(11) Uani 1 1 d .
O3 O 0.9192(3) 0.6694(3) 0.2636(3) 0.0868(9) Uani 1 1 d .
B3 B 0.6215(4) 0.2569(4) -0.1566(3) 0.0487(10) Uani 1 1 d .
B4 B 0.7035(4) 0.3931(4) -0.0343(4) 0.0503(11) Uani 1 1 d .
H4 H 0.714(3) 0.371(3) 0.046(3) 0.070(10) Uiso 1 1 d .
B5 B 0.6973(4) 0.5350(4) -0.0344(4) 0.0514(11) Uani 1 1 d .
H5 H 0.701(3) 0.609(3) 0.048(3) 0.053(9) Uiso 1 1 d .
B6 B 0.6112(4) 0.5282(4) -0.1583(4) 0.0516(11) Uani 1 1 d .
H6 H 0.575(3) 0.594(3) -0.164(2) 0.053(9) Uiso 1 1 d .
B7 B 0.6939(4) 0.3203(4) -0.2737(4) 0.0522(11) Uani 1 1 d .
H7 H 0.702(3) 0.265(3) -0.351(3) 0.051(9) Uiso 1 1 d .
B8 B 0.7878(4) 0.3563(4) -0.1422(4) 0.0512(11) Uani 1 1 d .
H8 H 0.849(3) 0.304(3) -0.143(3) 0.057(9) Uiso 1 1 d .
B9 B 0.8373(4) 0.5208(4) -0.0693(4) 0.0520(11) Uani 1 1 d .
H9 H 0.936(3) 0.585(3) -0.015(3) 0.057(9) Uiso 1 1 d .
B10 B 0.7798(4) 0.5976(4) -0.1436(4) 0.0538(11) Uani 1 1 d .
H10 H 0.841(3) 0.704(3) -0.142(2) 0.045(8) Uiso 1 1 d .
B11 B 0.6912(4) 0.4837(4) -0.2715(4) 0.0539(11) Uani 1 1 d .
H11 H 0.682(3) 0.500(3) -0.340(3) 0.055(10) Uiso 1 1 d .
B12 B 0.8206(4) 0.4746(4) -0.2194(4) 0.0530(11) Uani 1 1 d .
H12 H 0.900(3) 0.502(3) -0.266(3) 0.068(10) Uiso 1 1 d .
H3 H 0.601(3) 0.153(3) -0.167(2) 0.050(8) Uiso 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'
B B 0.0013 0.0007 '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
O3 Na2 O2 93.35(13) . .
O3 Na2 B4 104.84(12) . .
O2 Na2 B4 100.99(12) . .
O3 Na2 B9 98.19(12) . .
O2 Na2 B9 135.63(13) . .
B4 Na2 B9 34.64(11) . .
O3 Na2 B12 99.69(13) . 2_765
O2 Na2 B12 92.56(12) . 2_765
B4 Na2 B12 151.07(13) . 2_765
B9 Na2 B12 126.89(12) . 2_765
O3 Na2 B9 122.58(12) . 2_765
O2 Na2 B9 113.75(12) . 2_765
B4 Na2 B9 117.01(12) . 2_765
B9 Na2 B9 95.45(11) . 2_765
B12 Na2 B9 34.44(12) 2_765 2_765
O3 Na2 B8 89.87(12) . 2_765
O2 Na2 B8 125.54(12) . 2_765
B4 Na2 B8 130.44(12) . 2_765
B9 Na2 B8 97.30(11) . 2_765
B12 Na2 B8 33.73(11) 2_765 2_765
B9 Na2 B8 32.99(11) 2_765 2_765
O3 Na2 Na2 120.65(11) . 2_765
O2 Na2 Na2 145.86(12) . 2_765
B4 Na2 Na2 74.81(9) . 2_765
B9 Na2 Na2 48.52(9) . 2_765
B12 Na2 Na2 79.62(10) 2_765 2_765
B9 Na2 Na2 46.93(8) 2_765 2_765
B8 Na2 Na2 57.45(9) 2_765 2_765
O1 Na1 B4 117.83(13) . .
O1 Na1 B5 153.60(13) . .
B4 Na1 B5 36.21(12) . .
O1 Na1 C2 93.11(12) . .
B4 Na1 C2 63.03(12) . .
B5 Na1 C2 71.33(12) . .
O1 Na1 B3 91.61(12) . .
B4 Na1 B3 38.22(13) . .
B5 Na1 B3 63.79(13) . .
C2 Na1 B3 31.92(10) . .
O1 Na1 B6 103.41(13) . 2_665
B4 Na1 B6 118.26(14) . 2_665
B5 Na1 B6 97.44(13) . 2_665
C2 Na1 B6 158.70(12) . 2_665
B3 Na1 B6 156.39(13) . 2_665
O1 Na1 B5 102.96(12) . 2_665
B4 Na1 B5 138.18(13) . 2_665
B5 Na1 B5 103.44(11) . 2_665
C2 Na1 B5 126.42(12) . 2_665
B3 Na1 B5 155.71(13) . 2_665
B6 Na1 B5 36.92(12) 2_665 2_665
O1 Na1 C1 115.02(13) . .
B4 Na1 C1 70.92(11) . .
B5 Na1 C1 59.79(11) . .
C2 Na1 C1 28.98(9) . .
B3 Na1 C1 54.95(10) . .
B6 Na1 C1 129.72(11) 2_665 .
B5 Na1 C1 100.93(11) 2_665 .
O1 Na1 B6 144.53(14) . .
B4 Na1 B6 61.71(12) . .
B5 Na1 B6 35.48(12) . .
C2 Na1 B6 53.57(11) . .
B3 Na1 B6 66.88(12) . .
B6 Na1 B6 106.84(11) 2_665 .
B5 Na1 B6 90.63(12) 2_665 .
C1 Na1 B6 29.52(10) . .
O1 Na1 Na1 153.71(11) . 2_665
B4 Na1 Na1 88.10(10) . 2_665
B5 Na1 Na1 52.68(9) . 2_665
C2 Na1 Na1 103.33(9) . 2_665
B3 Na1 Na1 113.18(10) . 2_665
B6 Na1 Na1 56.59(9) 2_665 2_665
B5 Na1 Na1 50.76(9) 2_665 2_665
C1 Na1 Na1 75.79(8) . 2_665
B6 Na1 Na1 50.25(9) . 2_665
C2 C1 C3 115.6(3) . .
C2 C1 B6 126.5(3) . .
C3 C1 B6 117.4(3) . .
C2 C1 B11 99.6(3) . .
C3 C1 B11 114.8(3) . .
B6 C1 B11 64.2(3) . .
C2 C1 Na1 70.70(18) . .
C3 C1 Na1 116.4(2) . .
B6 C1 Na1 80.0(2) . .
B11 C1 Na1 126.8(2) . .
C1 C2 C4 116.7(3) . .
C1 C2 B3 125.4(3) . .
C4 C2 B3 117.6(3) . .
C1 C2 B7 95.9(3) . .
C4 C2 B7 115.3(3) . .
B3 C2 B7 65.4(2) . .
C1 C2 Na1 80.32(19) . .
C4 C2 Na1 112.8(2) . .
B3 C2 Na1 74.6(2) . .
B7 C2 Na1 127.5(2) . .
C16 C3 C1 114.9(3) . .
C11 C4 C2 114.6(3) . .
C12 C11 C16 119.6(4) . .
C12 C11 C4 123.0(4) . .
C16 C11 C4 117.4(4) . .
C11 C12 C13 121.0(5) . .
C14 C13 C12 118.6(6) . .
C15 C14 C13 120.6(6) . .
C14 C15 C16 121.3(6) . .
C15 C16 C11 118.8(4) . .
C15 C16 C3 123.6(4) . .
C11 C16 C3 117.6(3) . .
C22 C21 O2 106.1(5) . .
C21 C22 C23 108.5(6) . .
C24 C23 C22 106.8(6) . .
C23 C24 O2 109.9(6) . .
O3 C31 C32 108.5(5) . .
C31 C32 C33 103.8(5) . .
C34 C33 C32 104.6(5) . .
O3 C34 C33 110.7(5) . .
O1 C41 C42 106.0(4) . .
C43 C42 C41 107.8(5) . .
C42 C43 C44 106.1(5) . .
O1 C44 C43 108.0(4) . .
C44 O1 C41 108.8(4) . .
C44 O1 Na1 120.0(3) . .
C41 O1 Na1 128.5(3) . .
C24 O2 C21 107.3(4) . .
C24 O2 Na2 131.3(3) . .
C21 O2 Na2 120.2(3) . .
C34 O3 C31 107.4(4) . .
C34 O3 Na2 119.9(3) . .
C31 O3 Na2 123.5(3) . .
C2 B3 B8 120.0(3) . .
C2 B3 B4 117.2(3) . .
B8 B3 B4 58.9(2) . .
C2 B3 B7 64.2(2) . .
B8 B3 B7 61.0(2) . .
B4 B3 B7 104.6(3) . .
C2 B3 Na1 73.45(19) . .
B8 B3 Na1 123.3(2) . .
B4 B3 Na1 66.22(18) . .
B7 B3 Na1 125.7(2) . .
B5 B4 B8 109.8(3) . .
B5 B4 B9 61.3(2) . .
B8 B4 B9 59.6(2) . .
B5 B4 B3 115.7(3) . .
B8 B4 B3 59.1(2) . .
B9 B4 B3 110.5(3) . .
B5 B4 Na1 76.05(19) . .
B8 B4 Na1 132.5(2) . .
B9 B4 Na1 135.4(2) . .
B3 B4 Na1 75.56(18) . .
B5 B4 Na2 102.1(2) . .
B8 B4 Na2 93.8(2) . .
B9 B4 Na2 73.02(19) . .
B3 B4 Na2 138.7(2) . .
Na1 B4 Na2 132.16(16) . .
B4 B5 B9 61.1(2) . .
B4 B5 B10 109.3(3) . .
B9 B5 B10 59.1(2) . .
B4 B5 B6 115.1(3) . .
B9 B5 B6 109.6(3) . .
B10 B5 B6 59.0(2) . .
B4 B5 Na1 67.75(19) . .
B9 B5 Na1 127.2(2) . .
B10 B5 Na1 134.3(3) . .
B6 B5 Na1 80.4(2) . .
B4 B5 Na1 141.8(3) . 2_665
B9 B5 Na1 156.2(3) . 2_665
B10 B5 Na1 105.1(2) . 2_665
B6 B5 Na1 70.02(19) . 2_665
Na1 B5 Na1 76.56(11) . 2_665
C1 B6 B10 120.1(3) . .
C1 B6 B11 65.5(2) . .
B10 B6 B11 59.7(2) . .
C1 B6 B5 117.6(3) . .
B10 B6 B5 59.7(2) . .
B11 B6 B5 104.8(3) . .
C1 B6 Na1 130.0(3) . 2_665
B10 B6 Na1 107.5(2) . 2_665
B11 B6 Na1 163.9(3) . 2_665
B5 B6 Na1 73.1(2) . 2_665
C1 B6 Na1 70.43(19) . .
B10 B6 Na1 120.1(2) . .
B11 B6 Na1 120.9(2) . .
B5 B6 Na1 64.17(18) . .
Na1 B6 Na1 73.16(11) 2_665 .
B12 B7 C2 124.3(3) . .
B12 B7 B8 60.2(2) . .
C2 B7 B8 104.2(3) . .
B12 B7 B3 107.9(3) . .
C2 B7 B3 50.39(19) . .
B8 B7 B3 57.6(2) . .
B12 B7 B11 55.4(2) . .
C2 B7 B11 83.7(2) . .
B8 B7 B11 104.3(3) . .
B3 B7 B11 111.8(3) . .
B9 B8 B4 60.6(2) . .
B9 B8 B3 113.7(3) . .
B4 B8 B3 61.9(2) . .
B9 B8 B12 61.1(2) . .
B4 B8 B12 106.1(3) . .
B3 B8 B12 108.8(3) . .
B9 B8 B7 108.8(3) . .
B4 B8 B7 107.2(3) . .
B3 B8 B7 61.5(2) . .
B12 B8 B7 57.3(2) . .
B9 B8 Na2 71.61(18) . 2_765
B4 B8 Na2 124.5(2) . 2_765
B3 B8 Na2 173.6(3) . 2_765
B12 B8 Na2 70.13(19) . 2_765
B7 B8 Na2 113.9(2) . 2_765
B8 B9 B10 111.1(3) . .
B8 B9 B4 59.7(2) . .
B10 B9 B4 107.6(3) . .
B8 B9 B5 106.9(3) . .
B10 B9 B5 60.6(2) . .
B4 B9 B5 57.6(2) . .
B8 B9 B12 60.2(2) . .
B10 B9 B12 60.4(2) . .
B4 B9 B12 104.8(3) . .
B5 B9 B12 105.1(3) . .
B8 B9 Na2 93.5(2) . .
B10 B9 Na2 151.8(3) . .
B4 B9 Na2 72.34(19) . .
B5 B9 Na2 100.0(2) . .
B12 B9 Na2 147.8(2) . .
B8 B9 Na2 75.40(19) . 2_765
B10 B9 Na2 114.2(2) . 2_765
B4 B9 Na2 127.0(2) . 2_765
B5 B9 Na2 174.7(2) . 2_765
B12 B9 Na2 71.65(19) . 2_765
Na2 B9 Na2 84.55(11) . 2_765
B9 B10 B6 112.5(3) . .
B9 B10 B11 109.1(3) . .
B6 B10 B11 61.0(2) . .
B9 B10 B5 60.3(2) . .
B6 B10 B5 61.3(2) . .
B11 B10 B5 107.0(3) . .
B9 B10 B12 61.0(2) . .
B6 B10 B12 107.5(3) . .
B11 B10 B12 57.4(2) . .
B5 B10 B12 105.4(3) . .
B12 B11 B10 61.6(3) . .
B12 B11 B6 109.5(3) . .
B10 B11 B6 59.3(2) . .
B12 B11 C1 123.2(3) . .
B10 B11 C1 105.8(3) . .
B6 B11 C1 50.3(2) . .
B12 B11 B7 56.2(2) . .
B10 B11 B7 106.6(3) . .
B6 B11 B7 110.9(3) . .
C1 B11 B7 80.7(2) . .
B11 B12 B7 68.5(3) . .
B11 B12 B8 116.3(3) . .
B7 B12 B8 62.5(2) . .
B11 B12 B10 60.9(2) . .
B7 B12 B10 115.7(3) . .
B8 B12 B10 108.3(3) . .
B11 B12 B9 110.0(3) . .
B7 B12 B9 111.1(3) . .
B8 B12 B9 58.6(2) . .
B10 B12 B9 58.6(2) . .
B11 B12 Na2 167.4(3) . 2_765
B7 B12 Na2 122.1(2) . 2_765
B8 B12 Na2 76.14(19) . 2_765
B10 B12 Na2 114.7(2) . 2_765
B9 B12 Na2 73.92(19) . 2_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na2 O3 2.303(3) .
Na2 O2 2.327(3) .
Na2 B4 2.967(4) .
Na2 B9 2.978(4) .
Na2 B12 3.017(4) 2_765
Na2 B9 3.054(4) 2_765
Na2 B8 3.114(4) 2_765
Na2 Na2 4.058(3) 2_765
Na1 O1 2.274(3) .
Na1 B4 2.673(4) .
Na1 B5 2.803(4) .
Na1 C2 2.812(4) .
Na1 B3 2.829(4) .
Na1 B6 2.828(5) 2_665
Na1 B5 2.879(4) 2_665
Na1 C1 2.937(4) .
Na1 B6 3.071(4) .
Na1 Na1 3.521(3) 2_665
C1 C2 1.444(4) .
C1 C3 1.523(5) .
C1 B6 1.536(5) .
C1 B11 1.818(5) .
C2 C4 1.516(5) .
C2 B3 1.551(5) .
C2 B7 1.813(5) .
C3 C16 1.495(6) .
C4 C11 1.503(5) .
C11 C12 1.372(6) .
C11 C16 1.397(5) .
C12 C13 1.389(7) .
C13 C14 1.386(8) .
C14 C15 1.352(7) .
C15 C16 1.385(6) .
C21 C22 1.376(7) .
C21 O2 1.412(6) .
C22 C23 1.443(9) .
C23 C24 1.332(8) .
C24 O2 1.408(5) .
C31 O3 1.407(5) .
C31 C32 1.459(7) .
C32 C33 1.507(8) .
C33 C34 1.453(8) .
C34 O3 1.370(6) .
C41 O1 1.406(5) .
C41 C42 1.432(7) .
C42 C43 1.394(7) .
C43 C44 1.441(8) .
C44 O1 1.384(5) .
B3 B8 1.758(6) .
B3 B4 1.807(6) .
B3 B7 1.830(6) .
B4 B5 1.706(6) .
B4 B8 1.754(6) .
B4 B9 1.770(6) .
B5 B9 1.773(6) .
B5 B10 1.779(6) .
B5 B6 1.808(6) .
B5 Na1 2.879(4) 2_665
B6 B10 1.767(6) .
B6 B11 1.797(6) .
B6 Na1 2.828(5) 2_665
B7 B12 1.727(6) .
B7 B8 1.822(6) .
B7 B11 1.934(6) .
B8 B9 1.752(6) .
B8 B12 1.781(6) .
B8 Na2 3.114(4) 2_765
B9 B10 1.753(6) .
B9 B12 1.797(6) .
B9 Na2 3.054(4) 2_765
B10 B11 1.774(6) .
B10 B12 1.786(6) .
B11 B12 1.710(6) .
B12 Na2 3.017(4) 2_765
