#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:15:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178642 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/53/4075304.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_4075304
loop_
_publ_author_name
'Shen, Hao'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and Structural Characterization of New Carboranyl-Indenyl
 Ligands and Their Lanthanide Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2617
_journal_paper_doi               10.1021/om0601955
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C62 H114 B20 Na6 O10'
_chemical_formula_weight         1373.67
_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                100.01(3)
_cell_angle_beta                 108.77(3)
_cell_angle_gamma                100.24(3)
_cell_formula_units_Z            1
_cell_length_a                   10.677(2)
_cell_length_b                   13.460(3)
_cell_length_c                   15.145(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1964.6(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4556
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.108(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1905P)²+0.2876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2843
_reflns_number_gt                3806
_reflns_number_total             4556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601955si20060228_111331.cif
_cod_data_source_block           6
_cod_original_cell_volume        1964.7(7)
_cod_original_sg_symbol_H-M      P(-1)
_cod_database_code               4075304
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 0.3131(2) 0.45824(14) 0.45134(12) 0.0713(6) Uani 1 1 d .
Na2 Na 0.5318(2) 0.22072(16) 0.42091(13) 0.0845(7) Uani 1 1 d .
Na3 Na 0.2925(2) 0.31593(15) 0.07788(13) 0.0795(7) Uani 1 1 d .
C11 C 0.1872(8) 0.0254(4) 0.2371(4) 0.0925(19) Uani 1 1 d .
H11A H 0.1411 -0.0434 0.2274 0.111 Uiso 1 1 calc R
C12 C 0.1304(7) 0.1044(4) 0.2656(4) 0.0900(17) Uani 1 1 d .
H12A H 0.0498 0.0884 0.2774 0.108 Uiso 1 1 calc R
C13 C 0.1928(6) 0.2054(4) 0.2763(3) 0.0734(14) Uani 1 1 d .
H13A H 0.1541 0.2582 0.2950 0.088 Uiso 1 1 calc R
C14 C 0.3117(5) 0.2300(3) 0.2598(3) 0.0642(13) Uani 1 1 d .
C15 C 0.4031(5) 0.3263(3) 0.2701(3) 0.0643(13) Uani 1 1 d .
C16 C 0.5138(7) 0.2998(4) 0.2517(3) 0.0750(14) Uani 1 1 d .
H16A H 0.593(6) 0.344(4) 0.258(4) 0.072(15) Uiso 1 1 d .
C17 C 0.4968(7) 0.1921(4) 0.2294(4) 0.0835(16) Uani 1 1 d .
H17A H 0.5480 0.1552 0.1976 0.100 Uiso 1 1 calc R
C18 C 0.3721(6) 0.1474(4) 0.2343(3) 0.0701(13) Uani 1 1 d .
C19 C 0.3067(8) 0.0447(4) 0.2230(4) 0.0876(18) Uani 1 1 d .
H19A H 0.3443 -0.0096 0.2061 0.105 Uiso 1 1 calc R
C31 C 0.7072(8) 0.0596(6) 0.5334(5) 0.109(2) Uani 1 1 d .
H31A H 0.6384 0.0245 0.5543 0.130 Uiso 1 1 calc R
H31B H 0.7631 0.1216 0.5836 0.130 Uiso 1 1 calc R
C32 C 0.7921(12) -0.0096(8) 0.5155(6) 0.150(4) Uani 1 1 d .
H32A H 0.7734 -0.0715 0.5384 0.180 Uiso 1 1 calc R
H32B H 0.8882 0.0256 0.5476 0.180 Uiso 1 1 calc R
C33 C 0.7555(10) -0.0370(6) 0.4108(6) 0.128(3) Uani 1 1 d .
H33A H 0.7266 -0.1121 0.3859 0.153 Uiso 1 1 calc R
H33B H 0.8333 -0.0104 0.3943 0.153 Uiso 1 1 calc R
C34 C 0.6420(8) 0.0109(5) 0.3694(5) 0.103(2) Uani 1 1 d .
H34A H 0.6558 0.0418 0.3189 0.124 Uiso 1 1 calc R
H34B H 0.5553 -0.0411 0.3425 0.124 Uiso 1 1 calc R
C41 C -0.0018(8) 0.1490(5) 0.0233(5) 0.0965(19) Uani 1 1 d .
H41A H 0.0572 0.1337 0.0802 0.116 Uiso 1 1 calc R
H41B H -0.0309 0.0883 -0.0304 0.116 Uiso 1 1 calc R
C42 C -0.1220(10) 0.1788(7) 0.0397(7) 0.136(3) Uani 1 1 d .
H42A H -0.2000 0.1190 0.0174 0.163 Uiso 1 1 calc R
H42B H -0.1008 0.2097 0.1073 0.163 Uiso 1 1 calc R
C43 C -0.1481(12) 0.2556(8) -0.0184(10) 0.171(4) Uani 1 1 d .
H43A H -0.2229 0.2230 -0.0793 0.206 Uiso 1 1 calc R
H43B H -0.1726 0.3125 0.0156 0.206 Uiso 1 1 calc R
C44 C -0.0301(8) 0.2928(6) -0.0343(6) 0.119(2) Uani 1 1 d .
H44A H 0.0075 0.3663 -0.0024 0.143 Uiso 1 1 calc R
H44B H -0.0498 0.2844 -0.1027 0.143 Uiso 1 1 calc R
C51 C 0.2996(11) 0.5084(5) -0.0437(5) 0.137(3) Uani 1 1 d .
H51A H 0.3952 0.5448 -0.0225 0.165 Uiso 1 1 calc R
H51B H 0.2620 0.5388 0.0018 0.165 Uiso 1 1 calc R
C52 C 0.2285(14) 0.5198(8) -0.1363(6) 0.173(5) Uani 1 1 d .
H52A H 0.2848 0.5730 -0.1527 0.207 Uiso 1 1 calc R
H52B H 0.1453 0.5403 -0.1379 0.207 Uiso 1 1 calc R
C53 C 0.1965(10) 0.4215(8) -0.2031(5) 0.138(3) Uani 1 1 d .
H53A H 0.2413 0.4272 -0.2491 0.166 Uiso 1 1 calc R
H53B H 0.0986 0.3966 -0.2378 0.166 Uiso 1 1 calc R
C54 C 0.2479(12) 0.3500(7) -0.1436(5) 0.141(3) Uani 1 1 d .
H54A H 0.1766 0.2871 -0.1589 0.170 Uiso 1 1 calc R
H54B H 0.3250 0.3308 -0.1563 0.170 Uiso 1 1 calc R
C61 C 0.2726(11) 0.0883(6) -0.0532(8) 0.150(4) Uani 1 1 d .
H61A H 0.1774 0.0871 -0.0846 0.180 Uiso 1 1 calc R
H61B H 0.2800 0.0512 -0.0030 0.180 Uiso 1 1 calc R
C62 C 0.3262(12) 0.0402(7) -0.1232(8) 0.155(4) Uani 1 1 d .
H62A H 0.3401 -0.0269 -0.1132 0.186 Uiso 1 1 calc R
H62B H 0.2621 0.0295 -0.1882 0.186 Uiso 1 1 calc R
C63 C 0.4533(11) 0.1089(7) -0.1097(7) 0.148(4) Uani 1 1 d .
H63A H 0.4476 0.1335 -0.1670 0.177 Uiso 1 1 calc R
H63B H 0.5264 0.0735 -0.0957 0.177 Uiso 1 1 calc R
C64 C 0.4785(9) 0.1969(6) -0.0275(6) 0.124(3) Uani 1 1 d .
H64A H 0.5478 0.1910 0.0299 0.148 Uiso 1 1 calc R
H64B H 0.5091 0.2626 -0.0414 0.148 Uiso 1 1 calc R
O1 O 0.0964(5) 0.3910(4) 0.4412(3) 0.1061(14) Uani 1 1 d .
O2 O 0.6430(5) 0.0876(3) 0.4454(3) 0.0963(13) Uani 1 1 d .
O3 O 0.0649(4) 0.2348(3) 0.0033(3) 0.0873(11) Uani 1 1 d .
O4 O 0.2880(5) 0.4029(3) -0.0465(3) 0.1027(14) Uani 1 1 d .
O5 O 0.3520(5) 0.1910(3) -0.0144(3) 0.0981(13) Uani 1 1 d .
C1 C 0.3846(5) 0.4309(3) 0.2998(3) 0.0596(11) Uani 1 1 d .
C3 C 0.2070(6) 0.5557(4) 0.3015(3) 0.0648(13) Uani 1 1 d .
B2 B 0.2452(6) 0.4539(4) 0.2570(4) 0.0635(13) Uani 1 1 d .
B4 B 0.3201(6) 0.6364(4) 0.4006(4) 0.0648(14) Uani 1 1 d .
B5 B 0.4847(6) 0.6307(4) 0.4294(4) 0.0642(14) Uani 1 1 d .
B6 B 0.5096(6) 0.5187(4) 0.3607(3) 0.0585(12) Uani 1 1 d .
B7 B 0.4065(6) 0.5274(4) 0.2308(4) 0.0677(14) Uani 1 1 d .
B8 B 0.2409(7) 0.5639(4) 0.2033(4) 0.0713(15) Uani 1 1 d .
B9 B 0.2618(7) 0.6746(4) 0.2902(4) 0.0759(17) Uani 1 1 d .
B10 B 0.4328(6) 0.7194(4) 0.3647(4) 0.0696(15) Uani 1 1 d .
B11 B 0.5292(7) 0.6410(4) 0.3298(4) 0.0705(15) Uani 1 1 d .
B12 B 0.3880(7) 0.6595(4) 0.2404(4) 0.0770(17) Uani 1 1 d .
H7 H 0.429(5) 0.491(4) 0.168(4) 0.075(14) Uiso 1 1 d .
H3 H 0.123(5) 0.537(3) 0.296(3) 0.042(11) Uiso 1 1 d .
H8 H 0.161(5) 0.550(4) 0.132(4) 0.083(15) Uiso 1 1 d .
H5 H 0.557(6) 0.663(4) 0.492(4) 0.096(17) Uiso 1 1 d .
H11 H 0.632(5) 0.677(4) 0.336(3) 0.070(13) Uiso 1 1 d .
H4 H 0.275(5) 0.664(4) 0.453(4) 0.080(14) Uiso 1 1 d .
H6 H 0.613(4) 0.495(3) 0.390(3) 0.055(11) Uiso 1 1 d .
H2 H 0.164(5) 0.391(3) 0.206(3) 0.064(12) Uiso 1 1 d .
H12 H 0.407(5) 0.692(4) 0.190(4) 0.074(13) Uiso 1 1 d .
H10 H 0.485(5) 0.808(4) 0.398(3) 0.070(13) Uiso 1 1 d .
H9 H 0.197(5) 0.726(4) 0.278(3) 0.076(14) Uiso 1 1 d .
C21 C 0.0832(11) 0.3293(10) 0.5052(7) 0.189(6) Uani 1 1 d .
H21A H 0.1590 0.2969 0.5209 0.227 Uiso 1 1 calc R
H21B H 0.0865 0.3732 0.5644 0.227 Uiso 1 1 calc R
C22 C -0.0315(12) 0.2572(11) 0.4679(12) 0.208(6) Uani 1 1 d .
H22A H -0.0820 0.2601 0.5109 0.250 Uiso 1 1 calc R
H22B H -0.0142 0.1887 0.4566 0.250 Uiso 1 1 calc R
C23 C -0.1102(12) 0.2785(11) 0.3754(11) 0.210(6) Uani 1 1 d .
H23A H -0.1223 0.2222 0.3214 0.251 Uiso 1 1 calc R
H23B H -0.1995 0.2858 0.3741 0.251 Uiso 1 1 calc R
C24 C -0.0324(8) 0.3718(7) 0.3710(6) 0.119(2) Uani 1 1 d .
H24A H -0.0260 0.3654 0.3079 0.142 Uiso 1 1 calc R
H24B H -0.0743 0.4285 0.3831 0.142 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'
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 C1 121.78(17) . .
O1 Na1 B4 108.0(2) . .
C1 Na1 B4 75.19(17) . .
O1 Na1 B2 95.90(18) . .
C1 Na1 B2 32.69(16) . .
B4 Na1 B2 61.62(16) . .
O1 Na1 B6 108.33(17) . 2_666
C1 Na1 B6 124.07(17) . 2_666
B4 Na1 B6 112.84(17) . 2_666
B2 Na1 B6 155.36(18) . 2_666
O1 Na1 B5 143.7(2) . .
C1 Na1 B5 62.35(15) . .
B4 Na1 B5 35.76(19) . .
B2 Na1 B5 70.14(16) . .
B6 Na1 B5 91.77(16) 2_666 .
O1 Na1 C3 89.36(18) . .
C1 Na1 C3 60.23(16) . .
B4 Na1 C3 34.59(15) . .
B2 Na1 C3 33.01(15) . .
B6 Na1 C3 147.43(16) 2_666 .
B5 Na1 C3 60.37(16) . .
O1 Na1 B5 113.36(18) . 2_666
C1 Na1 B5 97.21(16) . 2_666
B4 Na1 B5 134.77(18) . 2_666
B2 Na1 B5 128.62(18) . 2_666
B6 Na1 B5 36.42(15) 2_666 2_666
B5 Na1 B5 100.84(15) . 2_666
C3 Na1 B5 154.95(19) . 2_666
O1 Na1 B6 150.83(17) . .
C1 Na1 B6 31.03(14) . .
B4 Na1 B6 63.12(18) . .
B2 Na1 B6 55.05(16) . .
B6 Na1 B6 100.48(14) 2_666 .
B5 Na1 B6 36.14(16) . .
C3 Na1 B6 67.76(17) . .
B5 Na1 B6 87.29(17) 2_666 .
O1 Na1 Na1 159.81(15) . 2_666
C1 Na1 Na1 75.02(12) . 2_666
B4 Na1 Na1 86.23(15) . 2_666
B2 Na1 Na1 103.59(15) . 2_666
B6 Na1 Na1 51.89(12) 2_666 2_666
B5 Na1 Na1 51.49(13) . 2_666
C3 Na1 Na1 109.87(14) . 2_666
B5 Na1 Na1 49.34(12) 2_666 2_666
B6 Na1 Na1 48.59(11) . 2_666
O1 Na1 Na2 115.11(15) . 2_666
C1 Na1 Na2 103.86(11) . 2_666
B4 Na1 Na2 40.97(12) . 2_666
B2 Na1 Na2 101.46(13) . 2_666
B6 Na1 Na2 72.65(12) 2_666 2_666
B5 Na1 Na2 41.97(12) . 2_666
C3 Na1 Na2 75.10(11) . 2_666
B5 Na1 Na2 102.57(12) 2_666 2_666
B6 Na1 Na2 77.48(11) . 2_666
Na1 Na1 Na2 66.37(7) 2_666 2_666
O2 Na2 C18 100.75(16) . .
O2 Na2 C17 95.29(16) . .
C18 Na2 C17 29.63(17) . .
O2 Na2 B4 98.54(17) . 2_666
C18 Na2 B4 159.39(18) . 2_666
C17 Na2 B4 140.9(2) . 2_666
O2 Na2 B5 124.10(17) . 2_666
C18 Na2 B5 131.79(19) . 2_666
C17 Na2 B5 139.30(17) . 2_666
B4 Na2 B5 34.90(18) 2_666 2_666
O2 Na2 C14 129.97(16) . .
C18 Na2 C14 30.10(15) . .
C17 Na2 C14 48.40(17) . .
B4 Na2 C14 131.48(17) 2_666 .
B5 Na2 C14 101.92(17) 2_666 .
O2 Na2 C16 118.46(18) . .
C18 Na2 C16 47.06(17) . .
C17 Na2 C16 28.38(15) . .
B4 Na2 C16 116.15(18) 2_666 .
B5 Na2 C16 112.02(17) 2_666 .
C14 Na2 C16 46.06(17) . .
O2 Na2 C15 142.34(15) . .
C18 Na2 C15 47.78(14) . .
C17 Na2 C15 47.05(15) . .
B4 Na2 C15 111.64(15) 2_666 .
B5 Na2 C15 93.07(15) 2_666 .
C14 Na2 C15 28.23(13) . .
C16 Na2 C15 27.21(15) . .
O2 Na2 B10 91.34(16) . 2_666
C18 Na2 B10 150.77(19) . 2_666
C17 Na2 B10 172.86(17) . 2_666
B4 Na2 B10 34.63(16) 2_666 2_666
B5 Na2 B10 33.64(15) 2_666 2_666
C14 Na2 B10 127.82(17) . 2_666
C16 Na2 B10 144.60(17) . 2_666
C15 Na2 B10 126.28(15) . 2_666
O2 Na2 Na1 128.09(14) . 2_666
C18 Na2 Na1 121.78(13) . 2_666
C17 Na2 Na1 107.15(14) . 2_666
B4 Na2 Na1 38.07(12) 2_666 2_666
B5 Na2 Na1 42.05(12) 2_666 2_666
C14 Na2 Na1 98.45(12) . 2_666
C16 Na2 Na1 79.57(12) . 2_666
C15 Na2 Na1 74.31(10) . 2_666
B10 Na2 Na1 66.43(12) 2_666 2_666
O3 Na3 O5 92.06(18) . .
O3 Na3 O4 91.64(17) . .
O5 Na3 O4 83.91(16) . .
O3 Na3 C15 115.92(17) . .
O5 Na3 C15 112.30(18) . .
O4 Na3 C15 146.32(16) . .
O3 Na3 C16 133.85(17) . .
O5 Na3 C16 88.67(18) . .
O4 Na3 C16 134.2(2) . .
C15 Na3 C16 27.61(15) . .
O3 Na3 B7 123.98(18) . .
O5 Na3 B7 143.75(19) . .
O4 Na3 B7 90.64(15) . .
C15 Na3 B7 58.48(14) . .
C16 Na3 B7 69.81(15) . .
C19 C11 C12 122.4(6) . .
C13 C12 C11 119.9(7) . .
C12 C13 C14 120.7(5) . .
C13 C14 C15 133.5(5) . .
C13 C14 C18 118.7(5) . .
C15 C14 C18 107.6(5) . .
C13 C14 Na2 109.1(3) . .
C15 C14 Na2 81.9(3) . .
C18 C14 Na2 69.2(3) . .
C16 C15 C14 105.8(4) . .
C16 C15 C1 128.2(4) . .
C14 C15 C1 126.0(5) . .
C16 C15 Na3 86.4(3) . .
C14 C15 Na3 92.0(3) . .
C1 C15 Na3 93.8(3) . .
C16 C15 Na2 73.1(3) . .
C14 C15 Na2 69.8(3) . .
C1 C15 Na2 119.2(3) . .
Na3 C15 Na2 146.94(18) . .
C15 C16 C17 111.5(5) . .
C15 C16 Na2 79.7(3) . .
C17 C16 Na2 69.6(3) . .
C15 C16 Na3 65.9(3) . .
C17 C16 Na3 99.1(3) . .
Na2 C16 Na3 137.1(3) . .
C18 C17 C16 107.1(5) . .
C18 C17 Na2 72.5(3) . .
C16 C17 Na2 82.0(3) . .
C19 C18 C17 132.0(5) . .
C19 C18 C14 119.9(5) . .
C17 C18 C14 108.0(4) . .
C19 C18 Na2 106.6(3) . .
C17 C18 Na2 77.9(3) . .
C14 C18 Na2 80.7(2) . .
C11 C19 C18 118.4(5) . .
O2 C31 C32 108.1(6) . .
C31 C32 C33 105.4(7) . .
C32 C33 C34 107.0(6) . .
O2 C34 C33 106.4(6) . .
O3 C41 C42 104.8(5) . .
C43 C42 C41 102.7(7) . .
C44 C43 C42 107.9(8) . .
C43 C44 O3 107.8(7) . .
O4 C51 C52 109.6(7) . .
C51 C52 C53 107.6(7) . .
C52 C53 C54 105.3(6) . .
O4 C54 C53 107.5(6) . .
O5 C61 C62 106.3(7) . .
C63 C62 C61 107.7(7) . .
C62 C63 C64 106.0(7) . .
O5 C64 C63 106.0(7) . .
C24 O1 C21 106.7(6) . .
C24 O1 Na1 134.7(4) . .
C21 O1 Na1 116.2(5) . .
C34 O2 C31 107.4(5) . .
C34 O2 Na2 122.8(4) . .
C31 O2 Na2 129.3(4) . .
C41 O3 C44 109.3(5) . .
C41 O3 Na3 125.2(4) . .
C44 O3 Na3 120.0(4) . .
C51 O4 C54 106.9(5) . .
C51 O4 Na3 129.2(4) . .
C54 O4 Na3 123.1(4) . .
C61 O5 C64 108.6(5) . .
C61 O5 Na3 122.7(4) . .
C64 O5 Na3 127.8(4) . .
C15 C1 B6 118.7(5) . .
C15 C1 B2 120.2(4) . .
B6 C1 B2 120.4(4) . .
C15 C1 B7 120.3(4) . .
B6 C1 B7 70.8(3) . .
B2 C1 B7 73.2(3) . .
C15 C1 Na1 113.9(3) . .
B6 C1 Na1 85.4(3) . .
B2 C1 Na1 79.1(3) . .
B7 C1 Na1 125.8(3) . .
B2 C3 B4 118.3(5) . .
B2 C3 B8 67.5(3) . .
B4 C3 B8 114.2(4) . .
B2 C3 B9 124.8(5) . .
B4 C3 B9 65.5(3) . .
B8 C3 B9 63.0(4) . .
B2 C3 Na1 71.6(2) . .
B4 C3 Na1 66.0(2) . .
B8 C3 Na1 132.1(4) . .
B9 C3 Na1 130.3(3) . .
C1 B2 C3 123.1(4) . .
C1 B2 B8 117.0(4) . .
C3 B2 B8 57.8(3) . .
C1 B2 B7 60.3(3) . .
C3 B2 B7 97.3(4) . .
B8 B2 B7 57.7(3) . .
C1 B2 Na1 68.2(2) . .
C3 B2 Na1 75.4(3) . .
B8 B2 Na1 127.2(3) . .
B7 B2 Na1 111.4(3) . .
C3 B4 B5 117.8(4) . .
C3 B4 B10 106.4(4) . .
B5 B4 B10 59.9(3) . .
C3 B4 B9 57.8(3) . .
B5 B4 B9 110.6(4) . .
B10 B4 B9 58.4(3) . .
C3 B4 Na1 79.4(3) . .
B5 B4 Na1 78.3(3) . .
B10 B4 Na1 135.7(4) . .
B9 B4 Na1 135.9(3) . .
C3 B4 Na2 168.6(4) . 2_666
B5 B4 Na2 73.2(3) . 2_666
B10 B4 Na2 81.4(3) . 2_666
B9 B4 Na2 123.1(3) . 2_666
Na1 B4 Na2 100.96(19) . 2_666
B4 B5 B10 62.5(3) . .
B4 B5 B11 107.5(4) . .
B10 B5 B11 59.8(3) . .
B4 B5 B6 114.5(4) . .
B10 B5 B6 114.3(4) . .
B11 B5 B6 60.7(3) . .
B4 B5 Na2 71.9(3) . 2_666
B10 B5 Na2 81.5(3) . 2_666
B11 B5 Na2 133.0(3) . 2_666
B6 B5 Na2 164.2(3) . 2_666
B4 B5 Na1 66.0(3) . .
B10 B5 Na1 126.5(4) . .
B11 B5 Na1 127.7(3) . .
B6 B5 Na1 75.0(2) . .
Na2 B5 Na1 95.99(18) 2_666 .
B4 B5 Na1 141.8(3) . 2_666
B10 B5 Na1 154.4(4) . 2_666
B11 B5 Na1 106.1(4) . 2_666
B6 B5 Na1 68.0(2) . 2_666
Na2 B5 Na1 97.78(16) 2_666 2_666
Na1 B5 Na1 79.16(15) . 2_666
C1 B6 B11 119.5(4) . .
C1 B6 B5 117.7(4) . .
B11 B6 B5 58.4(3) . .
C1 B6 B7 62.2(3) . .
B11 B6 B7 60.1(3) . .
B5 B6 B7 99.6(3) . .
C1 B6 Na1 128.4(3) . 2_666
B11 B6 Na1 109.8(3) . 2_666
B5 B6 Na1 75.6(2) . 2_666
B7 B6 Na1 169.4(3) . 2_666
C1 B6 Na1 63.5(3) . .
B11 B6 Na1 120.4(3) . .
B5 B6 Na1 68.8(3) . .
B7 B6 Na1 107.8(3) . .
Na1 B6 Na1 79.52(14) 2_666 .
B12 B7 C1 133.8(4) . .
B12 B7 B8 55.3(3) . .
C1 B7 B8 101.3(4) . .
B12 B7 B11 57.0(3) . .
C1 B7 B11 100.5(3) . .
B8 B7 B11 103.4(4) . .
B12 B7 B6 106.8(4) . .
C1 B7 B6 47.0(2) . .
B8 B7 B6 120.9(4) . .
B11 B7 B6 55.4(3) . .
B12 B7 B2 103.3(4) . .
C1 B7 B2 46.6(3) . .
B8 B7 B2 55.5(3) . .
B11 B7 B2 116.0(4) . .
B6 B7 B2 83.4(3) . .
B12 B7 Na3 138.1(3) . .
C1 B7 Na3 75.8(2) . .
B8 B7 Na3 95.6(3) . .
B11 B7 Na3 161.0(4) . .
B6 B7 Na3 114.5(3) . .
B2 B7 Na3 75.4(2) . .
C3 B8 B12 105.8(4) . .
C3 B8 B9 58.6(3) . .
B12 B8 B9 61.8(4) . .
C3 B8 B2 54.7(3) . .
B12 B8 B2 117.6(4) . .
B9 B8 B2 109.2(4) . .
C3 B8 B7 101.7(4) . .
B12 B8 B7 60.9(4) . .
B9 B8 B7 108.3(4) . .
B2 B8 B7 66.8(3) . .
C3 B9 B8 58.4(3) . .
C3 B9 B10 107.1(4) . .
B8 B9 B10 109.4(5) . .
C3 B9 B12 102.8(4) . .
B8 B9 B12 58.2(4) . .
B10 B9 B12 61.1(4) . .
C3 B9 B4 56.6(3) . .
B8 B9 B4 103.6(4) . .
B10 B9 B4 60.4(3) . .
B12 B9 B4 103.8(5) . .
B5 B10 B11 60.5(3) . .
B5 B10 B9 111.1(4) . .
B11 B10 B9 111.0(4) . .
B5 B10 B4 57.6(3) . .
B11 B10 B4 104.2(4) . .
B9 B10 B4 61.1(3) . .
B5 B10 B12 107.7(4) . .
B11 B10 B12 60.2(3) . .
B9 B10 B12 60.2(4) . .
B4 B10 B12 103.7(4) . .
B5 B10 Na2 64.8(3) . 2_666
B11 B10 Na2 119.1(3) . 2_666
B9 B10 Na2 111.8(4) . 2_666
B4 B10 Na2 64.0(2) . 2_666
B12 B10 Na2 167.5(4) . 2_666
B10 B11 B5 59.7(3) . .
B10 B11 B12 61.4(4) . .
B5 B11 B12 108.1(5) . .
B10 B11 B6 114.5(4) . .
B5 B11 B6 61.0(3) . .
B12 B11 B6 117.1(4) . .
B10 B11 B7 107.0(4) . .
B5 B11 B7 104.5(4) . .
B12 B11 B7 59.5(3) . .
B6 B11 B7 64.5(3) . .
B8 B12 B11 115.6(4) . .
B8 B12 B9 60.0(4) . .
B11 B12 B9 108.2(4) . .
B8 B12 B10 108.8(5) . .
B11 B12 B10 58.4(3) . .
B9 B12 B10 58.6(4) . .
B8 B12 B7 63.8(3) . .
B11 B12 B7 63.4(3) . .
B9 B12 B7 109.1(4) . .
B10 B12 B7 107.8(4) . .
C22 C21 O1 111.2(9) . .
C21 C22 C23 106.4(10) . .
C24 C23 C22 105.7(9) . .
O1 C24 C23 107.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O1 2.274(5) .
Na1 C1 2.632(5) .
Na1 B4 2.638(6) .
Na1 B2 2.783(5) .
Na1 B6 2.793(5) 2_666
Na1 B5 2.829(6) .
Na1 C3 2.839(5) .
Na1 B5 2.918(6) 2_666
Na1 B6 2.930(6) .
Na1 Na1 3.662(4) 2_666
Na1 Na2 4.201(3) 2_666
Na2 O2 2.337(5) .
Na2 C18 2.683(5) .
Na2 C17 2.750(6) .
Na2 B4 2.805(6) 2_666
Na2 B5 2.824(6) 2_666
Na2 C14 2.831(5) .
Na2 C16 2.905(6) .
Na2 C15 2.987(5) .
Na2 B10 3.087(6) 2_666
Na2 Na1 4.201(3) 2_666
Na3 O3 2.289(5) .
Na3 O5 2.306(5) .
Na3 O4 2.377(4) .
Na3 C15 2.735(4) .
Na3 C16 2.989(6) .
Na3 B7 3.100(6) .
C11 C19 1.349(9) .
C11 C12 1.387(9) .
C12 C13 1.360(8) .
C13 C14 1.367(8) .
C14 C15 1.427(7) .
C14 C18 1.439(7) .
C15 C16 1.388(8) .
C15 C1 1.470(6) .
C16 C17 1.394(7) .
C17 C18 1.391(8) .
C18 C19 1.388(8) .
C31 O2 1.439(7) .
C31 C32 1.460(11) .
C32 C33 1.465(11) .
C33 C34 1.486(10) .
C34 O2 1.401(7) .
C41 O3 1.379(7) .
C41 C42 1.492(11) .
C42 C43 1.478(12) .
C43 C44 1.381(12) .
C44 O3 1.424(8) .
C51 O4 1.395(8) .
C51 C52 1.414(10) .
C52 C53 1.429(12) .
C53 C54 1.486(11) .
C54 O4 1.406(8) .
C61 O5 1.398(8) .
C61 C62 1.469(11) .
C62 C63 1.431(12) .
C63 C64 1.477(11) .
C64 O5 1.418(9) .
O1 C24 1.387(8) .
O1 C21 1.406(10) .
C1 B6 1.515(7) .
C1 B2 1.531(7) .
C1 B7 1.831(6) .
C3 B2 1.598(8) .
C3 B4 1.639(7) .
C3 B8 1.657(8) .
C3 B9 1.661(8) .
B2 B8 1.810(7) .
B2 B7 2.018(8) .
B4 B5 1.688(9) .
B4 B10 1.774(8) .
B4 B9 1.786(8) .
B4 Na2 2.805(6) 2_666
B5 B10 1.729(8) .
B5 B11 1.742(8) .
B5 B6 1.789(8) .
B5 Na2 2.824(6) 2_666
B5 Na1 2.918(6) 2_666
B6 B11 1.783(8) .
B6 B7 1.956(7) .
B6 Na1 2.793(5) 2_666
B7 B12 1.810(8) .
B7 B8 1.857(9) .
B7 B11 1.878(8) .
B8 B12 1.703(9) .
B8 B9 1.735(8) .
B9 B10 1.738(9) .
B9 B12 1.767(10) .
B10 B11 1.730(9) .
B10 B12 1.782(8) .
B10 Na2 3.087(6) 2_666
B11 B12 1.761(9) .
C21 C22 1.305(13) .
C22 C23 1.490(16) .
C23 C24 1.403(13) .
