#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:46:53 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178667 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/78/4077814.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_4077814
loop_
_publ_author_name
'Wang, Shaowu'
'Yang, Qingchuan'
'Mak, Thomas C. W.'
'Xie, Zuowei'
_publ_section_title
;
 Cyclopentadienyl vs Indenyl Substituents. Organolanthanide Complexes and
 Biscarborane Compounds Derived from a Versatile Ligand,
 Me2Si(C9H7)(C2B10H11)
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4478
_journal_paper_doi               10.1021/om990453g
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C50 H92 B20 Na Nd O6 Si2'
_chemical_formula_weight         1228.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 109.720(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.167(2)
_cell_length_b                   10.9950(6)
_cell_length_c                   20.8290(12)
_cell_measurement_temperature    293(2)
_cell_volume                     6719.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'IP Rigaku'
_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  0.0673
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7468
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         3.666
_refine_diff_density_min         -1.232
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00003(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1240P)²+58.9855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                4995
_reflns_number_total             5024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om990453g.cif
_cod_data_source_block           compound_7
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Nd1 Nd 0.0000 0.92989(2) 0.2500 0.05696(8) Uani 1 2 d S
Si1 Si 0.03019(4) 0.81778(10) 0.09114(5) 0.0744(3) Uani 1 1 d .
Na Na 0.2500 0.2500 0.5000 0.1099(10) Uani 1 2 d S
C1 C 0.06838(12) 0.7900(3) 0.24884(17) 0.0687(11) Uani 1 1 d .
C2 C 0.07374(13) 0.7499(4) 0.17203(18) 0.0717(12) Uani 1 1 d .
C3 C -0.00824(18) 0.6933(4) 0.0435(2) 0.1009(18) Uani 1 1 d .
H3A H -0.0249 0.6610 0.0709 0.151 Uiso 1 1 calc R
H3B H 0.0096 0.6298 0.0333 0.151 Uiso 1 1 calc R
H3C H -0.0292 0.7250 0.0017 0.151 Uiso 1 1 calc R
C4 C 0.06248(15) 0.8836(5) 0.0382(2) 0.0913(15) Uani 1 1 d .
H4A H 0.0823 0.9467 0.0634 0.137 Uiso 1 1 calc R
H4B H 0.0414 0.9168 -0.0031 0.137 Uiso 1 1 calc R
H4C H 0.0802 0.8209 0.0271 0.137 Uiso 1 1 calc R
C11 C -0.00473(13) 0.9351(3) 0.11825(17) 0.0644(12) Uani 1 1 d .
C12 C -0.04947(14) 0.9198(3) 0.11359(18) 0.0724(13) Uani 1 1 d .
H12 H -0.0670 0.8505 0.0978 0.087 Uiso 1 1 calc R
C13 C -0.06446(12) 1.0280(4) 0.13715(19) 0.0724(12) Uani 1 1 d .
H13 H -0.0922 1.0387 0.1440 0.087 Uiso 1 1 calc R
C14 C -0.02847(17) 1.2404(4) 0.1653(2) 0.0930(16) Uani 1 1 d .
H14 H -0.0528 1.2764 0.1745 0.112 Uiso 1 1 calc R
C15 C 0.00850(18) 1.3050(4) 0.1680(2) 0.1030(18) Uani 1 1 d .
H15 H 0.0087 1.3882 0.1761 0.124 Uiso 1 1 calc R
C16 C 0.04696(18) 1.2518(4) 0.1589(3) 0.1063(19) Uani 1 1 d .
H16 H 0.0724 1.2994 0.1631 0.128 Uiso 1 1 calc R
C17 C 0.04744(15) 1.1319(4) 0.1442(2) 0.0854(14) Uani 1 1 d .
H17 H 0.0730 1.0968 0.1383 0.103 Uiso 1 1 calc R
C18 C -0.02940(14) 1.1170(4) 0.14834(19) 0.0778(13) Uani 1 1 d .
C19 C 0.00822(14) 1.0607(3) 0.13781(18) 0.0696(13) Uani 1 1 d .
O1 O 0.28487(11) 0.4430(3) 0.4810(2) 0.1297(16) Uani 1 1 d D
C21 C 0.2680(2) 0.5575(6) 0.4799(4) 0.231(5) Uani 1 1 d D
H21A H 0.2747 0.5872 0.5261 0.277 Uiso 1 1 calc R
H21B H 0.2351 0.5571 0.4577 0.277 Uiso 1 1 calc R
C22 C 0.2889(2) 0.6354(6) 0.4431(4) 0.262(4) Uani 1 1 d D
H22A H 0.2669 0.6572 0.3992 0.314 Uiso 1 1 calc R
H22B H 0.2999 0.7095 0.4687 0.314 Uiso 1 1 calc R
C23 C 0.3230(3) 0.5744(7) 0.4349(5) 0.290(5) Uani 1 1 d D
H23A H 0.3513 0.6196 0.4534 0.348 Uiso 1 1 calc R
H23B H 0.3175 0.5587 0.3870 0.348 Uiso 1 1 calc R
C24 C 0.3253(2) 0.4617(6) 0.4718(4) 0.199(4) Uani 1 1 d D
H24A H 0.3319 0.3948 0.4462 0.238 Uiso 1 1 calc R
H24B H 0.3495 0.4661 0.5156 0.238 Uiso 1 1 calc R
O2 O 0.21735(13) 0.2203(3) 0.37624(19) 0.1345(17) Uani 1 1 d D
C31 C 0.1865(2) 0.1418(8) 0.3381(3) 0.248(4) Uani 1 1 d D
H31A H 0.1562 0.1652 0.3367 0.297 Uiso 1 1 calc R
H31B H 0.1929 0.0607 0.3573 0.297 Uiso 1 1 calc R
C32 C 0.1892(4) 0.1436(9) 0.2720(3) 0.356(9) Uani 1 1 d D
H32A H 0.2086 0.0784 0.2665 0.427 Uiso 1 1 calc R
H32B H 0.1592 0.1341 0.2380 0.427 Uiso 1 1 calc R
C33 C 0.2062(4) 0.2478(7) 0.2660(3) 0.263(7) Uani 1 1 d D
H33A H 0.1833 0.2985 0.2342 0.315 Uiso 1 1 calc R
H33B H 0.2315 0.2379 0.2492 0.315 Uiso 1 1 calc R
C34 C 0.2213(4) 0.3019(7) 0.3311(3) 0.271(7) Uani 1 1 d D
H34A H 0.2529 0.3271 0.3428 0.325 Uiso 1 1 calc R
H34B H 0.2031 0.3732 0.3315 0.325 Uiso 1 1 calc R
O3 O 0.18406(12) 0.3691(4) 0.50134(18) 0.1293(15) Uani 1 1 d D
C41 C 0.1805(2) 0.4538(6) 0.5472(4) 0.201(5) Uani 1 1 d D
H41A H 0.2081 0.5023 0.5628 0.241 Uiso 1 1 calc R
H41B H 0.1769 0.4133 0.5865 0.241 Uiso 1 1 calc R
C42 C 0.1410(2) 0.5329(6) 0.5153(5) 0.183(4) Uani 1 1 d D
H42A H 0.1292 0.5677 0.5487 0.220 Uiso 1 1 calc R
H42B H 0.1484 0.5977 0.4890 0.220 Uiso 1 1 calc R
C43 C 0.1097(2) 0.4459(6) 0.4717(4) 0.156(3) Uani 1 1 d D
H43A H 0.0921 0.4043 0.4956 0.187 Uiso 1 1 calc R
H43B H 0.0891 0.4840 0.4309 0.187 Uiso 1 1 calc R
C44 C 0.14132(19) 0.3645(6) 0.4562(3) 0.150(3) Uani 1 1 d D
H44A H 0.1301 0.2819 0.4545 0.180 Uiso 1 1 calc R
H44B H 0.1422 0.3843 0.4113 0.180 Uiso 1 1 calc R
B3 B 0.11251(15) 0.8465(5) 0.2245(2) 0.0819(16) Uani 1 1 d .
H3 H 0.1153 0.9433 0.2131 0.098 Uiso 1 1 calc R
B4 B 0.12894(17) 0.7297(5) 0.1780(3) 0.0898(17) Uani 1 1 d .
H4 H 0.1426 0.7513 0.1371 0.108 Uiso 1 1 calc R
B5 B 0.09241(17) 0.6047(5) 0.1723(3) 0.0855(17) Uani 1 1 d .
H5 H 0.0826 0.5442 0.1276 0.103 Uiso 1 1 calc R
B6 B 0.05335(16) 0.6460(4) 0.2155(2) 0.0758(15) Uani 1 1 d .
H6 H 0.0179 0.6136 0.1980 0.091 Uiso 1 1 calc R
B7 B 0.14847(18) 0.6017(5) 0.2342(3) 0.0937(19) Uani 1 1 d .
H7 H 0.1749 0.5392 0.2297 0.112 Uiso 1 1 calc R
B8 B 0.16171(18) 0.7517(6) 0.2667(3) 0.0953(19) Uani 1 1 d .
H8 H 0.1969 0.7860 0.2835 0.114 Uiso 1 1 calc R
B9 B 0.12170(14) 0.7946(5) 0.3086(3) 0.0814(16) Uani 1 1 d .
H9 H 0.1310 0.8576 0.3521 0.098 Uiso 1 1 calc R
B10 B 0.08523(15) 0.6675(4) 0.3020(2) 0.0759(15) Uani 1 1 d .
H10 H 0.0706 0.6470 0.3421 0.091 Uiso 1 1 calc R
B11 B 0.1008(2) 0.5487(5) 0.2585(3) 0.0900(18) Uani 1 1 d .
H11 H 0.0964 0.4527 0.2699 0.108 Uiso 1 1 calc R
B12 B 0.14389(16) 0.6417(5) 0.3148(3) 0.0876(17) Uani 1 1 d .
H12A H 0.1678 0.6054 0.3627 0.105 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'
Si Si 0.0817 0.0704 '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'
Nd Nd -0.1943 3.0179 '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
C1 Nd1 C1 108.57(17) 2 .
C1 Nd1 C11 76.69(11) 2 2
C1 Nd1 C11 104.77(11) . 2
C1 Nd1 C11 104.77(11) 2 .
C1 Nd1 C11 76.69(11) . .
C11 Nd1 C11 177.57(14) 2 .
C1 Nd1 C12 98.08(11) 2 2
C1 Nd1 C12 79.16(12) . 2
C11 Nd1 C12 29.28(13) 2 2
C11 Nd1 C12 150.92(13) . 2
C1 Nd1 C12 79.16(12) 2 .
C1 Nd1 C12 98.08(11) . .
C11 Nd1 C12 150.92(13) 2 .
C11 Nd1 C12 29.28(13) . .
C12 Nd1 C12 175.33(16) 2 .
C1 Nd1 C13 125.58(12) 2 2
C1 Nd1 C13 82.92(11) . 2
C11 Nd1 C13 49.30(12) 2 2
C11 Nd1 C13 129.45(12) . 2
C12 Nd1 C13 30.11(12) 2 2
C12 Nd1 C13 153.77(13) . 2
C1 Nd1 C13 82.92(11) 2 .
C1 Nd1 C13 125.58(12) . .
C11 Nd1 C13 129.45(12) 2 .
C11 Nd1 C13 49.30(12) . .
C12 Nd1 C13 153.77(12) 2 .
C12 Nd1 C13 30.11(12) . .
C13 Nd1 C13 133.74(18) 2 .
C1 Nd1 C19 89.44(12) 2 2
C1 Nd1 C19 127.12(10) . 2
C11 Nd1 C19 30.47(10) 2 2
C11 Nd1 C19 147.17(10) . 2
C12 Nd1 C19 48.70(11) 2 2
C12 Nd1 C19 134.54(12) . 2
C13 Nd1 C19 48.47(12) 2 2
C13 Nd1 C19 105.28(12) . 2
C1 Nd1 C19 127.12(10) 2 .
C1 Nd1 C19 89.44(12) . .
C11 Nd1 C19 147.17(10) 2 .
C11 Nd1 C19 30.47(10) . .
C12 Nd1 C19 134.54(12) 2 .
C12 Nd1 C19 48.70(11) . .
C13 Nd1 C19 105.28(12) 2 .
C13 Nd1 C19 48.47(12) . .
C19 Nd1 C19 118.87(15) 2 .
C1 Nd1 C18 117.98(13) 2 2
C1 Nd1 C18 111.54(11) . 2
C11 Nd1 C18 48.75(11) 2 2
C11 Nd1 C18 128.98(11) . 2
C12 Nd1 C18 48.44(11) 2 2
C12 Nd1 C18 136.20(11) . 2
C13 Nd1 C18 29.31(12) 2 2
C13 Nd1 C18 108.00(12) . 2
C19 Nd1 C18 28.57(13) 2 2
C19 Nd1 C18 98.61(11) . 2
C1 Nd1 C18 111.54(11) 2 .
C1 Nd1 C18 117.98(13) . .
C11 Nd1 C18 128.98(11) 2 .
C11 Nd1 C18 48.75(11) . .
C12 Nd1 C18 136.20(11) 2 .
C12 Nd1 C18 48.44(11) . .
C13 Nd1 C18 108.00(12) 2 .
C13 Nd1 C18 29.31(12) . .
C19 Nd1 C18 98.61(11) 2 .
C19 Nd1 C18 28.57(13) . .
C18 Nd1 C18 88.48(16) 2 .
C3 Si1 C4 110.2(2) . .
C3 Si1 C11 109.1(2) . .
C4 Si1 C11 113.0(2) . .
C3 Si1 C2 108.52(18) . .
C4 Si1 C2 107.80(18) . .
C11 Si1 C2 108.07(16) . .
O3 Na O3 180.00(17) 7_556 .
O3 Na O2 91.78(13) 7_556 7_556
O3 Na O2 88.22(13) . 7_556
O3 Na O2 88.22(13) 7_556 .
O3 Na O2 91.78(13) . .
O2 Na O2 180.0 7_556 .
O3 Na O1 92.36(13) 7_556 .
O3 Na O1 87.64(13) . .
O2 Na O1 90.31(14) 7_556 .
O2 Na O1 89.69(14) . .
O3 Na O1 87.64(13) 7_556 7_556
O3 Na O1 92.36(13) . 7_556
O2 Na O1 89.69(14) 7_556 7_556
O2 Na O1 90.31(14) . 7_556
O1 Na O1 180.00(14) . 7_556
B9 C1 B10 62.7(3) . .
B9 C1 C2 108.0(3) . .
B10 C1 C2 107.2(3) . .
B9 C1 B6 112.6(3) . .
B10 C1 B6 61.4(2) . .
C2 C1 B6 59.4(2) . .
B9 C1 B3 61.9(3) . .
B10 C1 B3 111.8(3) . .
C2 C1 B3 59.0(2) . .
B6 C1 B3 110.2(3) . .
B9 C1 Nd1 124.6(3) . .
B10 C1 Nd1 121.8(3) . .
C2 C1 Nd1 119.38(19) . .
B6 C1 Nd1 115.3(2) . .
B3 C1 Nd1 121.2(3) . .
B4 C2 B5 62.6(3) . .
B4 C2 B3 63.4(3) . .
B5 C2 B3 114.6(3) . .
B4 C2 B6 115.0(3) . .
B5 C2 B6 63.8(3) . .
B3 C2 B6 112.8(3) . .
B4 C2 C1 112.3(3) . .
B5 C2 C1 112.2(3) . .
B3 C2 C1 60.9(3) . .
B6 C2 C1 60.5(2) . .
B4 C2 Si1 120.9(3) . .
B5 C2 Si1 120.5(3) . .
B3 C2 Si1 117.3(3) . .
B6 C2 Si1 116.5(2) . .
C1 C2 Si1 117.0(2) . .
C12 C11 C19 108.3(3) . .
C12 C11 Si1 124.5(3) . .
C19 C11 Si1 126.6(3) . .
C12 C11 Nd1 77.0(2) . .
C19 C11 Nd1 79.7(2) . .
Si1 C11 Nd1 116.71(14) . .
C11 C12 C13 108.4(3) . .
C11 C12 Nd1 73.7(2) . .
C13 C12 Nd1 75.17(19) . .
C12 C13 C18 107.9(4) . .
C12 C13 Nd1 74.7(2) . .
C18 C13 Nd1 80.3(2) . .
C15 C14 C18 117.9(5) . .
C14 C15 C16 122.4(4) . .
C17 C16 C15 120.8(5) . .
C16 C17 C19 118.8(5) . .
C14 C18 C19 121.3(4) . .
C14 C18 C13 131.0(4) . .
C19 C18 C13 107.8(4) . .
C14 C18 Nd1 122.2(3) . .
C19 C18 Nd1 74.0(2) . .
C13 C18 Nd1 70.4(2) . .
C18 C19 C17 118.7(4) . .
C18 C19 C11 107.1(4) . .
C17 C19 C11 134.2(4) . .
C18 C19 Nd1 77.4(2) . .
C17 C19 Nd1 121.2(2) . .
C11 C19 Nd1 69.8(2) . .
C24 O1 C21 103.3(5) . .
C24 O1 Na 129.3(4) . .
C21 O1 Na 127.3(4) . .
O1 C21 C22 108.4(6) . .
C23 C22 C21 107.2(6) . .
C22 C23 C24 105.3(7) . .
O1 C24 C23 108.9(6) . .
C34 O2 C31 103.6(5) . .
C34 O2 Na 123.1(4) . .
C31 O2 Na 132.2(4) . .
O2 C31 C32 107.8(7) . .
C33 C32 C31 105.6(7) . .
C32 C33 C34 107.3(7) . .
O2 C34 C33 108.3(7) . .
C44 O3 C41 102.7(5) . .
C44 O3 Na 127.5(4) . .
C41 O3 Na 129.8(3) . .
O3 C41 C42 109.9(6) . .
C43 C42 C41 100.2(5) . .
C44 C43 C42 100.4(5) . .
O3 C44 C43 114.1(5) . .
C2 B3 C1 60.1(2) . .
C2 B3 B9 106.1(4) . .
C1 B3 B9 58.3(2) . .
C2 B3 B4 58.2(3) . .
C1 B3 B4 107.6(4) . .
B9 B3 B4 109.0(4) . .
C2 B3 B8 104.7(4) . .
C1 B3 B8 106.0(4) . .
B9 B3 B8 60.5(3) . .
B4 B3 B8 60.0(3) . .
C2 B4 B5 58.7(3) . .
C2 B4 B3 58.4(3) . .
B5 B4 B3 107.5(4) . .
C2 B4 B7 105.1(4) . .
B5 B4 B7 60.2(3) . .
B3 B4 B7 107.8(4) . .
C2 B4 B8 105.5(4) . .
B5 B4 B8 107.7(4) . .
B3 B4 B8 60.9(3) . .
B7 B4 B8 59.2(3) . .
C2 B5 B4 58.7(3) . .
C2 B5 B7 105.7(4) . .
B4 B5 B7 60.9(3) . .
C2 B5 B6 58.4(3) . .
B4 B5 B6 107.5(4) . .
B7 B5 B6 107.7(4) . .
C2 B5 B11 104.7(4) . .
B4 B5 B11 108.7(4) . .
B7 B5 B11 60.4(3) . .
B6 B5 B11 59.4(3) . .
C2 B6 C1 60.1(2) . .
C2 B6 B10 105.7(3) . .
C1 B6 B10 58.8(2) . .
C2 B6 B11 105.7(4) . .
C1 B6 B11 106.2(3) . .
B10 B6 B11 58.9(3) . .
C2 B6 B5 57.8(3) . .
C1 B6 B5 107.1(3) . .
B10 B6 B5 107.7(3) . .
B11 B6 B5 61.2(3) . .
B8 B7 B12 59.7(3) . .
B8 B7 B5 107.6(4) . .
B12 B7 B5 107.7(4) . .
B8 B7 B4 60.4(3) . .
B12 B7 B4 107.6(4) . .
B5 B7 B4 58.9(3) . .
B8 B7 B11 107.3(4) . .
B12 B7 B11 59.1(3) . .
B5 B7 B11 61.0(3) . .
B4 B7 B11 107.6(4) . .
B12 B8 B7 60.4(3) . .
B12 B8 B4 108.1(4) . .
B7 B8 B4 60.4(3) . .
B12 B8 B9 60.5(3) . .
B7 B8 B9 108.4(4) . .
B4 B8 B9 106.6(4) . .
B12 B8 B3 106.9(4) . .
B7 B8 B3 107.4(3) . .
B4 B8 B3 59.1(3) . .
B9 B8 B3 58.5(3) . .
C1 B9 B3 59.8(3) . .
C1 B9 B10 58.7(2) . .
B3 B9 B10 106.9(3) . .
C1 B9 B12 106.2(3) . .
B3 B9 B12 107.5(4) . .
B10 B9 B12 59.5(3) . .
C1 B9 B8 107.5(3) . .
B3 B9 B8 61.0(3) . .
B10 B9 B8 106.6(4) . .
B12 B9 B8 58.8(3) . .
C1 B10 B11 109.3(4) . .
C1 B10 B6 59.9(2) . .
B11 B10 B6 61.8(3) . .
C1 B10 B9 58.6(2) . .
B11 B10 B9 110.2(4) . .
B6 B10 B9 108.1(3) . .
C1 B10 B12 107.4(4) . .
B11 B10 B12 60.5(3) . .
B6 B10 B12 109.2(4) . .
B9 B10 B12 61.0(3) . .
B10 B11 B12 60.6(3) . .
B10 B11 B6 59.3(3) . .
B12 B11 B6 107.3(4) . .
B10 B11 B7 107.4(4) . .
B12 B11 B7 59.5(3) . .
B6 B11 B7 106.4(4) . .
B10 B11 B5 106.5(4) . .
B12 B11 B5 106.2(4) . .
B6 B11 B5 59.4(3) . .
B7 B11 B5 58.6(3) . .
B8 B12 B11 109.3(4) . .
B8 B12 B10 107.9(4) . .
B11 B12 B10 58.9(3) . .
B8 B12 B7 59.9(3) . .
B11 B12 B7 61.4(3) . .
B10 B12 B7 107.6(3) . .
B8 B12 B9 60.7(3) . .
B11 B12 B9 107.6(3) . .
B10 B12 B9 59.4(3) . .
B7 B12 B9 108.2(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 C1 2.635(4) 2
Nd1 C1 2.635(4) .
Nd1 C11 2.699(4) 2
Nd1 C11 2.699(4) .
Nd1 C12 2.740(3) 2
Nd1 C12 2.740(3) .
Nd1 C13 2.745(3) 2
Nd1 C13 2.745(3) .
Nd1 C19 2.828(4) 2
Nd1 C19 2.828(4) .
Nd1 C18 2.872(4) 2
Nd1 C18 2.872(4) .
Si1 C3 1.869(5) .
Si1 C4 1.871(5) .
Si1 C11 1.893(4) .
Si1 C2 1.922(3) .
Na O3 2.445(4) 7_556
Na O3 2.445(4) .
Na O2 2.453(4) 7_556
Na O2 2.453(4) .
Na O1 2.476(4) .
Na O1 2.476(4) 7_556
C1 B9 1.708(5) .
C1 B10 1.709(6) .
C1 C2 1.721(6) .
C1 B6 1.728(6) .
C1 B3 1.733(7) .
C2 B4 1.697(7) .
C2 B5 1.699(7) .
C2 B3 1.701(6) .
C2 B6 1.708(7) .
C11 C12 1.375(6) .
C11 C19 1.458(5) .
C12 C13 1.425(6) .
C13 C18 1.426(6) .
C14 C15 1.339(7) .
C14 C18 1.400(6) .
C15 C16 1.402(8) .
C16 C17 1.356(7) .
C17 C19 1.419(6) .
C18 C19 1.407(6) .
O1 C24 1.353(8) .
O1 C21 1.363(7) .
C21 C22 1.443(10) .
C22 C23 1.317(12) .
C23 C24 1.447(10) .
O2 C34 1.335(8) .
O2 C31 1.336(8) .
C31 C32 1.406(10) .
C32 C33 1.287(14) .
C33 C34 1.408(8) .
O3 C44 1.348(6) .
O3 C41 1.365(8) .
C41 C42 1.470(9) .
C42 C43 1.448(9) .
C43 C44 1.448(9) .
B3 B9 1.770(7) .
B3 B4 1.785(8) .
B3 B8 1.817(7) .
B4 B5 1.763(8) .
B4 B7 1.801(8) .
B4 B8 1.801(7) .
B5 B7 1.788(7) .
B5 B6 1.800(8) .
B5 B11 1.832(8) .
B6 B10 1.754(6) .
B6 B11 1.799(7) .
B7 B8 1.778(8) .
B7 B12 1.786(9) .
B7 B11 1.820(9) .
B8 B12 1.774(9) .
B8 B9 1.809(8) .
B9 B10 1.777(7) .
B9 B12 1.806(7) .
B10 B11 1.748(8) .
B10 B12 1.779(7) .
B11 B12 1.778(7) .
