#------------------------------------------------------------------------------
#$Date: 2021-05-16 12:36:21 +0300 (Sun, 16 May 2021) $
#$Revision: 265253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/14/4101457.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_4101457
loop_
_publ_author_name
'Deng, Liang'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, structure, and reactivity of 13-vertex carboranes and
 14-vertex metallacarboranes.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5219
_journal_page_last               5230
_journal_paper_doi               10.1021/ja0605772
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C26 H51 B11 Na2 O4'
_chemical_formula_weight         592.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7337(6)
_cell_length_b                   24.0688(11)
_cell_length_c                   24.6327(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6956.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9741
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1629
_refine_ls_R_factor_gt           0.0804
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1668P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2975
_reflns_number_gt                2901
_reflns_number_total             6117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0605772si20060125_040455.cif
_cod_data_source_block           15
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H102 B22 Na4 O8'
_cod_original_formula_weight         1185.12
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4101457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.39627(16) 0.17351(7) -0.04225(7) 0.0637(6) Uani 1 1 d .
Na2 Na 0.41428(14) 0.28025(7) 0.08551(7) 0.0589(5) Uani 1 1 d .
C1 C 0.7313(3) 0.12046(16) 0.10631(17) 0.0492(11) Uani 1 1 d .
C2 C 0.6114(3) 0.14774(15) 0.10867(16) 0.0421(10) Uani 1 1 d .
C11 C 0.7386(4) 0.06558(18) 0.13693(19) 0.0608(12) Uani 1 1 d .
H11A H 0.7016 0.0367 0.1159 0.073 Uiso 1 1 calc R
H11B H 0.8180 0.0553 0.1414 0.073 Uiso 1 1 calc R
C12 C 0.6831(4) 0.06961(17) 0.19149(19) 0.0553(12) Uani 1 1 d .
C13 C 0.7341(4) 0.05138(19) 0.2388(2) 0.0669(13) Uani 1 1 d .
H13A H 0.8059 0.0351 0.2374 0.080 Uiso 1 1 calc R
C14 C 0.6805(5) 0.0570(2) 0.2874(2) 0.0839(17) Uani 1 1 d .
H14A H 0.7148 0.0436 0.3188 0.101 Uiso 1 1 calc R
C15 C 0.5757(5) 0.0824(2) 0.2903(2) 0.0826(16) Uani 1 1 d .
H15A H 0.5398 0.0867 0.3237 0.099 Uiso 1 1 calc R
C16 C 0.5242(4) 0.1014(2) 0.2439(2) 0.0665(13) Uani 1 1 d .
H16A H 0.4536 0.1189 0.2461 0.080 Uiso 1 1 calc R
C17 C 0.5764(4) 0.09490(17) 0.19375(19) 0.0534(11) Uani 1 1 d .
C18 C 0.5256(4) 0.11452(17) 0.14140(17) 0.0524(11) Uani 1 1 d .
H18A H 0.4595 0.1375 0.1490 0.063 Uiso 1 1 calc R
H18B H 0.5006 0.0827 0.1203 0.063 Uiso 1 1 calc R
C21 C 0.3186(7) 0.0491(3) 0.0032(3) 0.113(2) Uani 1 1 d .
H21A H 0.3951 0.0495 0.0181 0.136 Uiso 1 1 calc R
H21B H 0.3199 0.0285 -0.0306 0.136 Uiso 1 1 calc R
C22 C 0.2418(8) 0.0233(3) 0.0408(4) 0.140(3) Uani 1 1 d .
H22A H 0.2189 -0.0130 0.0275 0.168 Uiso 1 1 calc R
H22B H 0.2783 0.0186 0.0758 0.168 Uiso 1 1 calc R
C23 C 0.1457(7) 0.0585(3) 0.0455(4) 0.141(3) Uani 1 1 d .
H23A H 0.1196 0.0600 0.0828 0.169 Uiso 1 1 calc R
H23B H 0.0838 0.0453 0.0228 0.169 Uiso 1 1 calc R
C24 C 0.1840(7) 0.1129(3) 0.0276(4) 0.145(3) Uani 1 1 d .
H24A H 0.1240 0.1315 0.0075 0.174 Uiso 1 1 calc R
H24B H 0.2043 0.1357 0.0586 0.174 Uiso 1 1 calc R
C31 C 0.5467(11) 0.0786(5) -0.1105(4) 0.237(7) Uani 1 1 d .
H31A H 0.5222 0.0479 -0.0878 0.284 Uiso 1 1 calc R
H31B H 0.6143 0.0949 -0.0944 0.284 Uiso 1 1 calc R
C32 C 0.5715(11) 0.0591(5) -0.1643(4) 0.187(5) Uani 1 1 d .
H32A H 0.6435 0.0740 -0.1770 0.225 Uiso 1 1 calc R
H32B H 0.5753 0.0189 -0.1651 0.225 Uiso 1 1 calc R
C33 C 0.4800(15) 0.0787(6) -0.1968(5) 0.228(6) Uani 1 1 d .
H33A H 0.5086 0.0951 -0.2300 0.273 Uiso 1 1 calc R
H33B H 0.4291 0.0484 -0.2061 0.273 Uiso 1 1 calc R
C34 C 0.4227(9) 0.1187(5) -0.1655(4) 0.199(5) Uani 1 1 d .
H34A H 0.4348 0.1552 -0.1811 0.239 Uiso 1 1 calc R
H34B H 0.3416 0.1111 -0.1660 0.239 Uiso 1 1 calc R
C41 C 0.1858(8) 0.2334(4) 0.1537(3) 0.155(3) Uani 1 1 d .
H41A H 0.1819 0.1946 0.1434 0.186 Uiso 1 1 calc R
H41B H 0.1416 0.2552 0.1281 0.186 Uiso 1 1 calc R
C42 C 0.1423(10) 0.2416(5) 0.2106(5) 0.180(5) Uani 1 1 d .
H42A H 0.1050 0.2773 0.2145 0.216 Uiso 1 1 calc R
H42B H 0.0893 0.2124 0.2206 0.216 Uiso 1 1 calc R
C43 C 0.2408(11) 0.2390(7) 0.2416(4) 0.231(7) Uani 1 1 d .
H43A H 0.2368 0.2657 0.2710 0.277 Uiso 1 1 calc R
H43B H 0.2491 0.2022 0.2571 0.277 Uiso 1 1 calc R
C44 C 0.3319(8) 0.2507(5) 0.2088(3) 0.168(4) Uani 1 1 d .
H44A H 0.3906 0.2228 0.2138 0.202 Uiso 1 1 calc R
H44B H 0.3636 0.2865 0.2185 0.202 Uiso 1 1 calc R
C51 C 0.5923(6) 0.3665(3) 0.1499(3) 0.122(3) Uani 1 1 d .
H51A H 0.5980 0.3501 0.1857 0.146 Uiso 1 1 calc R
H51B H 0.6459 0.3477 0.1262 0.146 Uiso 1 1 calc R
C52 C 0.6190(8) 0.4238(3) 0.1525(5) 0.170(4) Uani 1 1 d .
H52A H 0.6400 0.4339 0.1893 0.204 Uiso 1 1 calc R
H52B H 0.6827 0.4321 0.1287 0.204 Uiso 1 1 calc R
C53 C 0.5216(9) 0.4539(3) 0.1360(5) 0.191(5) Uani 1 1 d .
H53A H 0.5361 0.4732 0.1021 0.229 Uiso 1 1 calc R
H53B H 0.5006 0.4810 0.1634 0.229 Uiso 1 1 calc R
C54 C 0.4332(8) 0.4140(4) 0.1292(5) 0.193(5) Uani 1 1 d .
H54A H 0.3782 0.4176 0.1584 0.231 Uiso 1 1 calc R
H54B H 0.3942 0.4204 0.0951 0.231 Uiso 1 1 calc R
O1 O 0.2805(3) 0.10418(13) -0.00612(16) 0.0878(12) Uani 1 1 d .
O2 O 0.4602(4) 0.11832(18) -0.11410(17) 0.1075(14) Uani 1 1 d .
O3 O 0.2973(4) 0.2514(2) 0.15493(15) 0.1044(14) Uani 1 1 d .
O4 O 0.4801(4) 0.35993(15) 0.12964(17) 0.1012(14) Uani 1 1 d .
B7 B 0.5558(4) 0.1794(2) 0.05589(19) 0.0471(12) Uani 1 1 d .
B3 B 0.6253(4) 0.21190(18) 0.11462(18) 0.0423(11) Uani 1 1 d .
B4 B 0.8247(4) 0.1665(2) 0.1105(2) 0.0551(13) Uani 1 1 d .
B5 B 0.8132(5) 0.1216(2) 0.0521(2) 0.0631(15) Uani 1 1 d .
B6 B 0.6591(5) 0.1249(2) 0.0360(2) 0.0557(14) Uani 1 1 d .
B11 B 0.6364(5) 0.1917(2) -0.0017(2) 0.0517(12) Uani 1 1 d .
B12 B 0.6330(4) 0.24281(19) 0.05034(19) 0.0444(11) Uani 1 1 d .
B8 B 0.7652(4) 0.2342(2) 0.0873(2) 0.0491(12) Uani 1 1 d .
B9 B 0.8601(5) 0.1917(2) 0.0468(2) 0.0609(15) Uani 1 1 d .
B10 B 0.7709(5) 0.1609(2) -0.0041(2) 0.0624(15) Uani 1 1 d .
B13 B 0.7564(5) 0.2312(2) 0.0130(2) 0.0509(12) Uani 1 1 d .
H3 H 0.577(3) 0.2357(15) 0.1514(16) 0.054(11) Uiso 1 1 d .
H7 H 0.468(4) 0.1746(14) 0.0514(13) 0.046(10) Uiso 1 1 d .
H12 H 0.597(3) 0.2829(17) 0.0448(15) 0.055(11) Uiso 1 1 d .
H5 H 0.863(4) 0.082(2) 0.0440(18) 0.079(14) Uiso 1 1 d .
H8 H 0.802(3) 0.2772(15) 0.1048(14) 0.045(10) Uiso 1 1 d .
H13 H 0.783(3) 0.2678(16) -0.0140(15) 0.056(11) Uiso 1 1 d .
H9 H 0.945(4) 0.2047(17) 0.0394(16) 0.064(12) Uiso 1 1 d .
H4 H 0.901(4) 0.1665(16) 0.1392(17) 0.063(12) Uiso 1 1 d .
H10 H 0.802(4) 0.1469(18) -0.0486(18) 0.077(14) Uiso 1 1 d .
H6 H 0.620(3) 0.0866(16) 0.0248(15) 0.050(11) Uiso 1 1 d .
H11 H 0.592(3) 0.1957(16) -0.0400(16) 0.053(11) 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
O1 Na1 O2 93.97(17) . .
O1 Na1 B13 98.10(15) . 4_455
O2 Na1 B13 144.75(17) . 4_455
O1 Na1 B8 112.51(15) . 4_455
O2 Na1 B8 108.29(16) . 4_455
B13 Na1 B8 36.68(14) 4_455 4_455
O1 Na1 B11 121.43(15) . .
O2 Na1 B11 91.95(16) . .
B13 Na1 B11 109.24(15) 4_455 .
B8 Na1 B11 120.43(15) 4_455 .
O1 Na1 B7 95.06(15) . .
O2 Na1 B7 115.38(16) . .
B13 Na1 B7 96.44(14) 4_455 .
B8 Na1 B7 125.91(14) 4_455 .
B11 Na1 B7 33.04(13) . .
O1 Na1 Na2 100.79(11) . .
O2 Na1 Na2 158.19(14) . .
B13 Na1 Na2 48.70(10) 4_455 .
B8 Na1 Na2 80.84(10) 4_455 .
B11 Na1 Na2 66.67(10) . .
B7 Na1 Na2 47.76(10) . .
O3 Na2 O4 95.69(17) . .
O3 Na2 B12 131.82(16) . .
O4 Na2 B12 95.94(15) . .
O3 Na2 B10 107.90(18) . 4_455
O4 Na2 B10 96.29(16) . 4_455
B12 Na2 B10 116.99(16) . 4_455
O3 Na2 B7 105.32(16) . .
O4 Na2 B7 126.06(15) . .
B12 Na2 B7 35.04(13) . .
B10 Na2 B7 121.92(15) 4_455 .
O3 Na2 B3 98.42(15) . .
O4 Na2 B3 93.73(14) . .
B12 Na2 B3 34.25(13) . .
B10 Na2 B3 150.65(16) 4_455 .
B7 Na2 B3 35.09(13) . .
O3 Na2 B13 101.56(16) . 4_455
O4 Na2 B13 129.96(15) . 4_455
B12 Na2 B13 105.95(14) . 4_455
B10 Na2 B13 33.69(13) 4_455 4_455
B7 Na2 B13 93.93(14) . 4_455
B3 Na2 B13 128.79(14) . 4_455
O3 Na2 Na1 110.69(13) . .
O4 Na2 Na1 153.61(13) . .
B12 Na2 Na1 67.20(11) . .
B10 Na2 Na1 75.52(11) 4_455 .
B7 Na2 Na1 48.42(10) . .
B3 Na2 Na1 83.32(10) . .
B13 Na2 Na1 45.52(10) 4_455 .
C11 C1 C2 113.5(3) . .
C11 C1 B4 122.9(4) . .
C2 C1 B4 109.5(3) . .
C11 C1 B5 112.5(3) . .
C2 C1 B5 123.5(4) . .
B4 C1 B5 68.4(3) . .
C11 C1 B6 121.1(4) . .
C2 C1 B6 67.2(3) . .
B4 C1 B6 109.1(3) . .
B5 C1 B6 61.8(3) . .
C18 C2 C1 113.5(3) . .
C18 C2 B3 122.7(3) . .
C1 C2 B3 109.1(3) . .
C18 C2 B7 113.7(3) . .
C1 C2 B7 121.8(3) . .
B3 C2 B7 69.9(3) . .
C18 C2 B6 121.9(3) . .
C1 C2 B6 65.6(3) . .
B3 C2 B6 109.6(3) . .
B7 C2 B6 61.3(3) . .
C12 C11 C1 111.3(3) . .
C13 C12 C17 119.6(4) . .
C13 C12 C11 123.3(4) . .
C17 C12 C11 117.1(4) . .
C14 C13 C12 120.8(5) . .
C13 C14 C15 120.2(5) . .
C16 C15 C14 120.0(5) . .
C15 C16 C17 120.6(5) . .
C16 C17 C12 118.8(4) . .
C16 C17 C18 123.7(4) . .
C12 C17 C18 117.5(4) . .
C17 C18 C2 111.1(3) . .
O1 C21 C22 108.2(6) . .
C23 C22 C21 107.1(6) . .
C22 C23 C24 105.6(7) . .
O1 C24 C23 106.9(6) . .
O2 C31 C32 108.1(8) . .
C33 C32 C31 105.0(9) . .
C34 C33 C32 106.3(9) . .
O2 C34 C33 110.9(10) . .
O3 C41 C42 105.2(8) . .
C43 C42 C41 102.9(8) . .
C44 C43 C42 108.5(8) . .
C43 C44 O3 109.8(9) . .
C52 C51 O4 109.3(6) . .
C53 C52 C51 107.9(7) . .
C52 C53 C54 106.0(7) . .
O4 C54 C53 109.7(7) . .
C21 O1 C24 107.1(5) . .
C21 O1 Na1 123.2(4) . .
C24 O1 Na1 125.7(3) . .
C34 O2 C31 107.6(6) . .
C34 O2 Na1 127.4(5) . .
C31 O2 Na1 125.0(5) . .
C41 O3 C44 107.1(6) . .
C41 O3 Na2 130.2(4) . .
C44 O3 Na2 122.7(5) . .
C54 O4 C51 105.2(5) . .
C54 O4 Na2 128.6(4) . .
C51 O4 Na2 124.2(3) . .
C2 B7 B11 120.7(4) . .
C2 B7 B12 104.9(3) . .
B11 B7 B12 60.8(3) . .
C2 B7 B3 52.9(2) . .
B11 B7 B3 109.3(4) . .
B12 B7 B3 58.0(3) . .
C2 B7 B6 67.6(3) . .
B11 B7 B6 63.1(3) . .
B12 B7 B6 104.7(3) . .
B3 B7 B6 102.6(3) . .
C2 B7 Na2 113.5(3) . .
B11 B7 Na2 111.1(3) . .
B12 B7 Na2 67.1(2) . .
B3 B7 Na2 73.3(2) . .
B6 B7 Na2 171.8(3) . .
C2 B7 Na1 147.8(3) . .
B11 B7 Na1 72.2(2) . .
B12 B7 Na1 106.9(3) . .
B3 B7 Na1 156.1(3) . .
B6 B7 Na1 99.1(3) . .
Na2 B7 Na1 83.83(13) . .
C2 B3 B12 109.9(3) . .
C2 B3 B7 57.2(3) . .
B12 B3 B7 59.4(3) . .
C2 B3 B8 110.2(3) . .
B12 B3 B8 60.2(3) . .
B7 B3 B8 103.3(3) . .
C2 B3 Na2 115.2(3) . .
B12 B3 Na2 66.5(2) . .
B7 B3 Na2 71.6(2) . .
B8 B3 Na2 118.4(2) . .
C1 B4 B9 110.9(4) . .
C1 B4 B5 58.0(3) . .
B9 B4 B5 60.4(3) . .
C1 B4 B8 109.7(4) . .
B9 B4 B8 60.4(3) . .
B5 B4 B8 104.5(4) . .
C1 B5 B10 119.1(4) . .
C1 B5 B9 104.8(4) . .
B10 B5 B9 61.1(3) . .
C1 B5 B4 53.6(3) . .
B10 B5 B4 109.2(4) . .
B9 B5 B4 57.8(3) . .
C1 B5 B6 66.6(3) . .
B10 B5 B6 62.0(3) . .
B9 B5 B6 104.3(4) . .
B4 B5 B6 102.6(3) . .
B5 B6 B7 127.8(4) . .
B5 B6 B11 106.3(3) . .
B7 B6 B11 55.3(3) . .
B5 B6 C1 51.6(3) . .
B7 B6 C1 95.1(3) . .
B11 B6 C1 123.6(3) . .
B5 B6 C2 95.5(3) . .
B7 B6 C2 51.1(2) . .
B11 B6 C2 99.9(3) . .
C1 B6 C2 47.1(2) . .
B7 B11 B13 111.5(4) . .
B7 B11 B10 116.8(4) . .
B13 B11 B10 60.4(3) . .
B7 B11 B12 61.0(3) . .
B13 B11 B12 59.3(3) . .
B10 B11 B12 109.8(4) . .
B7 B11 B6 61.7(3) . .
B13 B11 B6 104.6(4) . .
B10 B11 B6 61.6(3) . .
B12 B11 B6 103.9(3) . .
B7 B11 Na1 74.7(2) . .
B13 B11 Na1 154.7(3) . .
B10 B11 Na1 140.4(3) . .
B12 B11 Na1 108.6(3) . .
B6 B11 Na1 99.9(3) . .
B13 B12 B3 117.0(4) . .
B13 B12 B11 59.2(3) . .
B3 B12 B11 111.0(3) . .
B13 B12 B7 109.1(3) . .
B3 B12 B7 62.6(3) . .
B11 B12 B7 58.2(3) . .
B13 B12 B8 62.2(3) . .
B3 B12 B8 62.7(3) . .
B11 B12 B8 105.3(3) . .
B7 B12 B8 107.4(3) . .
B13 B12 Na2 163.8(3) . .
B3 B12 Na2 79.2(2) . .
B11 B12 Na2 117.2(3) . .
B7 B12 Na2 77.8(2) . .
B8 B12 Na2 130.8(3) . .
B12 B8 B9 108.4(3) . .
B12 B8 B13 57.0(3) . .
B9 B8 B13 57.6(3) . .
B12 B8 B3 57.1(2) . .
B9 B8 B3 125.5(3) . .
B13 B8 B3 107.6(3) . .
B12 B8 B4 125.1(3) . .
B9 B8 B4 56.2(3) . .
B13 B8 B4 107.0(3) . .
B3 B8 B4 88.1(3) . .
B12 B8 Na1 100.0(2) . 4
B9 B8 Na1 84.1(3) . 4
B13 B8 Na1 71.4(2) . 4
B3 B8 Na1 145.6(3) . 4
B4 B8 Na1 125.8(3) . 4
B4 B9 B13 117.0(4) . .
B4 B9 B5 61.8(3) . .
B13 B9 B5 109.5(4) . .
B4 B9 B10 110.4(4) . .
B13 B9 B10 59.2(3) . .
B5 B9 B10 58.6(3) . .
B4 B9 B8 63.4(3) . .
B13 B9 B8 61.9(3) . .
B5 B9 B8 107.8(4) . .
B10 B9 B8 105.0(4) . .
B11 B10 B5 117.4(4) . .
B11 B10 B13 59.5(3) . .
B5 B10 B13 111.1(4) . .
B11 B10 B9 109.1(4) . .
B5 B10 B9 60.3(3) . .
B13 B10 B9 59.3(3) . .
B11 B10 Na2 109.4(3) . 4
B5 B10 Na2 129.1(3) . 4
B13 B10 Na2 75.9(2) . 4
B9 B10 Na2 86.8(3) . 4
B11 B13 B12 61.5(3) . .
B11 B13 B10 60.0(3) . .
B12 B13 B10 111.3(4) . .
B11 B13 B9 111.3(4) . .
B12 B13 B9 114.4(4) . .
B10 B13 B9 61.5(3) . .
B11 B13 B8 105.9(3) . .
B12 B13 B8 60.8(3) . .
B10 B13 B8 105.8(3) . .
B9 B13 B8 60.6(3) . .
B11 B13 Na1 160.0(3) . 4
B12 B13 Na1 102.2(3) . 4
B10 B13 Na1 140.0(3) . 4
B9 B13 Na1 85.3(3) . 4
B8 B13 Na1 71.9(2) . 4
B11 B13 Na2 106.1(3) . 4
B12 B13 Na2 159.6(3) . 4
B10 B13 Na2 70.4(2) . 4
B9 B13 Na2 84.7(3) . 4
B8 B13 Na2 139.4(3) . 4
Na1 B13 Na2 85.78(14) 4 4
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.329(4) .
Na1 O2 2.336(4) .
Na1 B13 2.911(5) 4_455
Na1 B8 2.920(5) 4_455
Na1 B11 3.021(6) .
Na1 B7 3.061(5) .
Na1 Na2 4.068(2) .
Na2 O3 2.300(4) .
Na2 O4 2.336(4) .
Na2 B12 2.855(5) .
Na2 B10 2.976(6) 4_455
Na2 B7 3.029(5) .
Na2 B3 3.058(5) .
Na2 B13 3.064(5) 4_455
C1 C11 1.524(6) .
C1 C2 1.553(5) .
C1 B4 1.562(7) .
C1 B5 1.646(6) .
C1 B6 1.930(7) .
C2 C18 1.518(5) .
C2 B3 1.560(6) .
C2 B7 1.643(6) .
C2 B6 1.953(6) .
C11 C12 1.497(6) .
C12 C13 1.382(6) .
C12 C17 1.393(6) .
C13 C14 1.359(7) .
C14 C15 1.376(8) .
C15 C16 1.371(7) .
C16 C17 1.389(6) .
C17 C18 1.497(6) .
C21 O1 1.418(7) .
C21 C22 1.433(9) .
C22 C23 1.416(10) .
C23 C24 1.451(9) .
C24 O1 1.421(7) .
C31 O2 1.398(9) .
C31 C32 1.436(11) .
C32 C33 1.419(13) .
C33 C34 1.404(14) .
C34 O2 1.340(10) .
C41 O3 1.377(9) .
C41 C42 1.504(11) .
C42 C43 1.387(13) .
C43 C44 1.369(12) .
C44 O3 1.388(8) .
C51 C52 1.415(9) .
C51 O4 1.417(7) .
C52 C53 1.413(10) .
C53 C54 1.424(11) .
C54 O4 1.412(8) .
B7 B11 1.730(7) .
B7 B12 1.779(7) .
B7 B3 1.835(7) .
B7 B6 1.853(7) .
B3 B12 1.752(6) .
B3 B8 1.854(7) .
B4 B9 1.733(8) .
B4 B5 1.804(8) .
B4 B8 1.864(7) .
B5 B10 1.747(8) .
B5 B9 1.779(8) .
B5 B6 1.852(8) .
B6 B11 1.877(7) .
B11 B13 1.737(7) .
B11 B10 1.746(8) .
B11 B12 1.776(7) .
B12 B13 1.739(7) .
B12 B8 1.810(7) .
B8 B9 1.812(7) .
B8 B13 1.835(7) .
B8 Na1 2.920(5) 4
B9 B13 1.755(8) .
B9 B10 1.794(8) .
B10 B13 1.753(7) .
B10 Na2 2.976(6) 4
B13 Na1 2.911(5) 4
B13 Na2 3.064(5) 4
