#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:15:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178642 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/53/4075308.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_4075308
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 Er2 Na4 O10'
_chemical_formula_weight         1662.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.292(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.917(2)
_cell_length_b                   13.1127(18)
_cell_length_c                   17.237(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3749.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0390
_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)+(0.0650P)²+8.1573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4506
_reflns_number_total             6603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601955si20060228_111331.cif
_cod_data_source_block           9
_cod_original_cell_volume        3749.7(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075308
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.481186(17) 0.505875(19) 0.363620(17) 0.04765(13) Uani 1 1 d . . .
B2 B 0.3535(5) 0.3882(5) 0.3620(5) 0.0510(18) Uani 1 1 d . . .
H2 H 0.3662 0.3064 0.3573 0.061 Uiso 1 1 calc R . .
B3 B 0.3714(5) 0.3963(6) 0.2678(5) 0.060(2) Uani 1 1 d . . .
H3 H 0.3952 0.3281 0.2433 0.071 Uiso 1 1 calc R . .
B5 B 0.3876(6) 0.5961(6) 0.2358(6) 0.068(3) Uani 1 1 d . . .
H5 H 0.4123 0.6574 0.2039 0.082 Uiso 1 1 calc R . .
B6 B 0.3555(5) 0.6423(6) 0.3215(6) 0.068(2) Uani 1 1 d . . .
H6 H 0.3703 0.7236 0.3304 0.081 Uiso 1 1 calc R . .
B7 B 0.3501(5) 0.5824(5) 0.4143(6) 0.058(2) Uani 1 1 d . . .
H7 H 0.3570 0.6376 0.4632 0.070 Uiso 1 1 calc R . .
B8 B 0.2840(5) 0.4735(6) 0.3937(5) 0.058(2) Uani 1 1 d . . .
H8 H 0.2363 0.4476 0.4241 0.069 Uiso 1 1 calc R . .
B9 B 0.2707(6) 0.4582(7) 0.2812(5) 0.063(2) Uani 1 1 d . . .
B10 B 0.3239(6) 0.4892(6) 0.1970(6) 0.070(2) Uani 1 1 d . . .
B11 B 0.2828(6) 0.5905(6) 0.2416(6) 0.074(3) Uani 1 1 d . . .
H11 H 0.2370 0.6350 0.2015 0.089 Uiso 1 1 calc R . .
B12 B 0.2631(5) 0.5815(6) 0.3345(6) 0.068(2) Uani 1 1 d . . .
H12 H 0.2070 0.6207 0.3399 0.082 Uiso 1 1 calc R . .
Na1 Na 0.30308(18) 0.7763(2) 0.14549(18) 0.0706(8) Uani 1 1 d . . .
Na2 Na 0.2471(3) 0.7953(3) 0.3588(2) 0.1070(13) Uani 1 1 d . . .
C1 C 0.3788(4) 0.4663(5) 0.4355(4) 0.0477(15) Uani 1 1 d . . .
C4 C 0.4207(5) 0.4830(5) 0.2290(4) 0.0635(19) Uani 1 1 d . . .
H5 H 0.4666 0.4662 0.1937 0.076 Uiso 1 1 calc R . .
O1 O 0.5509(3) 0.3479(3) 0.3443(3) 0.0695(14) Uani 1 1 d D . .
C21 C 0.5440(6) 0.2520(5) 0.3797(5) 0.096(3) Uani 1 1 d D . .
H21A H 0.5729 0.2525 0.4342 0.115 Uiso 1 1 calc R . .
H21B H 0.4878 0.2368 0.3793 0.115 Uiso 1 1 calc R . .
C22 C 0.5767(16) 0.1783(7) 0.3365(11) 0.328(18) Uani 1 1 d D . .
H22A H 0.6183 0.1398 0.3710 0.394 Uiso 1 1 calc R . .
H22B H 0.5351 0.1313 0.3115 0.394 Uiso 1 1 calc R . .
C23 C 0.6092(12) 0.2301(8) 0.2792(9) 0.236(11) Uani 1 1 d D . .
H23A H 0.6674 0.2336 0.2948 0.283 Uiso 1 1 calc R . .
H23B H 0.5959 0.1948 0.2288 0.283 Uiso 1 1 calc R . .
C24 C 0.5768(6) 0.3274(6) 0.2723(5) 0.097(3) Uani 1 1 d D . .
H24A H 0.5317 0.3309 0.2280 0.117 Uiso 1 1 calc R . .
H24B H 0.6171 0.3767 0.2640 0.117 Uiso 1 1 calc R . .
O2 O 0.2976(5) 0.7007(6) 0.0235(4) 0.110(2) Uani 1 1 d D A .
C31 C 0.3609(10) 0.6430(19) 0.0027(8) 0.118(9) Uani 0.50 1 d PD A 1
C31' C 0.2218(11) 0.651(2) -0.0037(11) 0.159(13) Uani 0.50 1 d PD A 2
C32 C 0.3546(13) 0.624(2) -0.0814(8) 0.137(10) Uani 0.50 1 d PD A 1
C32' C 0.216(3) 0.599(3) -0.0800(19) 0.521(18) Uani 0.50 1 d PD A 2
C33 C 0.2739(9) 0.6643(12) -0.1101(7) 0.170(7) Uani 1 1 d D . .
C34 C 0.2769(10) 0.7463(9) -0.0519(6) 0.210(9) Uani 1 1 d D A .
O3 O 0.4251(4) 0.8666(5) 0.1394(5) 0.113(2) Uani 1 1 d D A .
C41 C 0.4793(9) 0.8782(13) 0.2117(7) 0.205(9) Uani 1 1 d D . .
H41A H 0.4513 0.9051 0.2513 0.246 Uiso 1 1 calc R A .
H41B H 0.5022 0.8126 0.2299 0.246 Uiso 1 1 calc R . .
C42 C 0.5398(9) 0.9446(16) 0.2009(10) 0.222(10) Uani 1 1 d D A .
H42A H 0.5887 0.9071 0.1982 0.267 Uiso 1 1 calc R . .
H42B H 0.5516 0.9925 0.2446 0.267 Uiso 1 1 calc R . .
C43 C 0.5122(9) 0.9964(12) 0.1300(9) 0.202(11) Uani 1 1 d D . .
H43A H 0.5020 1.0674 0.1405 0.242 Uiso 1 1 calc R A .
H43B H 0.5523 0.9936 0.0968 0.242 Uiso 1 1 calc R . .
C44 C 0.4414(7) 0.9489(11) 0.0925(8) 0.162(6) Uani 1 1 d D A .
H44A H 0.4472 0.9244 0.0409 0.194 Uiso 1 1 calc R . .
H44B H 0.3971 0.9971 0.0854 0.194 Uiso 1 1 calc R . .
O4 O 0.3763(12) 0.9144(11) 0.4409(10) 0.298(10) Uani 1 1 d DU . .
C51 C 0.4602(15) 0.926(4) 0.443(3) 0.54(4) Uani 1 1 d DU . .
C52 C 0.5000 1.0000 0.5000 0.56(3) Uani 1 2 d SDU . .
C53 C 0.4297(13) 1.041(4) 0.526(2) 0.52(4) Uani 1 1 d DU . .
C54 C 0.3696(12) 1.0204(16) 0.455(3) 0.50(4) Uani 1 1 d DU A .
O5 O 0.1793(7) 0.7933(8) 0.4642(6) 0.147(3) Uani 1 1 d DU . .
C61 C 0.1931(15) 0.846(3) 0.5279(14) 0.46(3) Uani 1 1 d DU A .
H61A H 0.1976 0.9177 0.5163 0.553 Uiso 1 1 calc R . .
H61B H 0.2425 0.8237 0.5623 0.553 Uiso 1 1 calc R . .
C62 C 0.1240(18) 0.827(3) 0.5641(12) 0.42(3) Uani 1 1 d DU . .
H62A H 0.1098 0.8868 0.5915 0.503 Uiso 1 1 calc R A .
H62B H 0.1331 0.7698 0.6005 0.503 Uiso 1 1 calc R . .
C63 C 0.0631(10) 0.804(3) 0.4942(17) 0.40(2) Uani 1 1 d DU A .
H63A H 0.0428 0.8648 0.4652 0.475 Uiso 1 1 calc R . .
H63B H 0.0185 0.7651 0.5072 0.475 Uiso 1 1 calc R . .
C64 C 0.1124(15) 0.742(2) 0.4513(14) 0.39(2) Uani 1 1 d DU A .
H64A H 0.1200 0.6737 0.4726 0.471 Uiso 1 1 calc R . .
H64B H 0.0890 0.7388 0.3953 0.471 Uiso 1 1 calc R . .
H10 H 0.296(4) 0.461(6) 0.133(4) 0.07(2) Uiso 1 1 d . . .
H9 H 0.214(4) 0.419(5) 0.263(4) 0.07(2) Uiso 1 1 d . . .
C11 C 0.3943(4) 0.4249(4) 0.5177(4) 0.0487(15) Uani 1 1 d . . .
C19 C 0.3553(4) 0.4477(6) 0.5830(4) 0.0571(17) Uani 1 1 d . . .
C12 C 0.4480(4) 0.3450(5) 0.5448(4) 0.0545(17) Uani 1 1 d . . .
H12A H 0.4812 0.3139 0.5147 0.065 Uiso 1 1 calc R . .
C13 C 0.4450(5) 0.3181(5) 0.6236(4) 0.0611(18) Uani 1 1 d . . .
H13 H 0.4759 0.2684 0.6539 0.073 Uiso 1 1 calc R . .
C14 C 0.3868(5) 0.3801(6) 0.6476(4) 0.063(2) Uani 1 1 d . . .
C15 C 0.3545(6) 0.3846(8) 0.7180(5) 0.088(3) Uani 1 1 d . . .
H15 H 0.3761 0.3440 0.7612 0.106 Uiso 1 1 calc R . .
C16 C 0.2922(7) 0.4485(10) 0.7218(7) 0.102(3) Uani 1 1 d . . .
H16 H 0.2708 0.4505 0.7675 0.122 Uiso 1 1 calc R . .
C17 C 0.2599(6) 0.5109(8) 0.6581(7) 0.097(3) Uani 1 1 d . . .
H17 H 0.2163 0.5525 0.6619 0.117 Uiso 1 1 calc R . .
C18 C 0.2902(5) 0.5130(7) 0.5899(6) 0.078(2) Uani 1 1 d . . .
H18 H 0.2685 0.5567 0.5487 0.094 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'
Er Er -0.2586 4.9576 '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
C4 Er1 C1 105.3(3) . .
C4 Er1 O1 83.5(2) . .
C1 Er1 O1 107.88(19) . .
C4 Er1 C13 107.6(2) . 3_666
C1 Er1 C13 122.3(2) . 3_666
O1 Er1 C13 121.7(2) . 3_666
C4 Er1 C12 137.5(2) . 3_666
C1 Er1 C12 98.1(2) . 3_666
O1 Er1 C12 122.3(2) . 3_666
C13 Er1 C12 31.2(2) 3_666 3_666
C4 Er1 B2 73.8(3) . .
C1 Er1 B2 37.1(2) . .
O1 Er1 B2 85.3(2) . .
C13 Er1 B2 152.9(2) 3_666 .
C12 Er1 B2 135.1(2) 3_666 .
C4 Er1 B3 37.3(2) . .
C1 Er1 B3 73.3(2) . .
O1 Er1 B3 75.7(2) . .
C13 Er1 B3 142.7(2) 3_666 .
C12 Er1 B3 162.0(2) 3_666 .
B2 Er1 B3 37.7(3) . .
C4 Er1 B5 35.8(3) . .
C1 Er1 B5 98.6(3) . .
O1 Er1 B5 118.6(2) . .
C13 Er1 B5 82.9(2) 3_666 .
C12 Er1 B5 106.6(2) 3_666 .
B2 Er1 B5 84.3(3) . .
B3 Er1 B5 60.4(3) . .
C4 Er1 C14 101.7(2) . 3_666
C1 Er1 C14 148.0(2) . 3_666
O1 Er1 C14 91.8(2) . 3_666
C13 Er1 C14 30.3(2) 3_666 3_666
C12 Er1 C14 49.9(2) 3_666 3_666
B2 Er1 C14 174.9(2) . 3_666
B3 Er1 C14 137.4(2) . 3_666
B5 Er1 C14 93.4(3) . 3_666
C4 Er1 B7 97.9(3) . .
C1 Er1 B7 36.1(2) . .
O1 Er1 B7 143.2(2) . .
C13 Er1 B7 93.1(2) 3_666 .
C12 Er1 B7 80.7(2) 3_666 .
B2 Er1 B7 60.4(2) . .
B3 Er1 B7 83.4(3) . .
B5 Er1 B7 73.7(3) . .
C14 Er1 B7 123.3(2) 3_666 .
C4 Er1 B6 70.2(3) . .
C1 Er1 B6 71.1(2) . .
O1 Er1 B6 151.8(2) . .
C13 Er1 B6 77.4(2) 3_666 .
C12 Er1 B6 85.1(3) 3_666 .
B2 Er1 B6 77.9(2) . .
B3 Er1 B6 77.2(3) . .
B5 Er1 B6 37.8(3) . .
C14 Er1 B6 103.0(3) 3_666 .
B7 Er1 B6 38.3(3) . .
C4 Er1 C11 151.9(2) . 3_666
C1 Er1 C11 102.2(2) . 3_666
O1 Er1 C11 93.50(18) . 3_666
C13 Er1 C11 50.9(2) 3_666 3_666
C12 Er1 C11 29.82(19) 3_666 3_666
B2 Er1 C11 134.0(2) . 3_666
B3 Er1 C11 166.0(2) . 3_666
B5 Er1 C11 133.6(2) . 3_666
C14 Er1 C11 50.3(2) 3_666 3_666
B7 Er1 C11 101.0(2) . 3_666
B6 Er1 C11 114.5(2) . 3_666
C1 B2 B3 129.3(6) . .
C1 B2 B8 56.9(4) . .
B3 B2 B8 120.0(6) . .
C1 B2 Er1 62.2(3) . .
B3 B2 Er1 71.3(4) . .
B8 B2 Er1 102.5(4) . .
C1 B2 Na1 116.0(4) . 2_545
B3 B2 Na1 107.9(4) . 2_545
B8 B2 Na1 72.0(4) . 2_545
Er1 B2 Na1 173.4(3) . 2_545
C4 B3 B2 129.2(6) . .
C4 B3 B9 106.8(6) . .
B2 B3 B9 65.9(5) . .
C4 B3 Er1 61.7(4) . .
B2 B3 Er1 71.1(4) . .
B9 B3 Er1 102.9(4) . .
C4 B3 Na2 109.6(5) . 2_545
B2 B3 Na2 116.8(5) . 2_545
B9 B3 Na2 78.0(4) . 2_545
Er1 B3 Na2 171.2(3) . 2_545
C4 B5 B6 123.0(6) . .
C4 B5 B11 109.2(6) . .
B6 B5 B11 60.1(6) . .
C4 B5 B10 56.4(5) . .
B6 B5 B10 108.2(7) . .
B11 B5 B10 57.8(5) . .
C4 B5 Er1 59.9(4) . .
B6 B5 Er1 72.5(4) . .
B11 B5 Er1 111.1(5) . .
B10 B5 Er1 99.9(4) . .
B5 B6 B11 60.5(6) . .
B5 B6 B7 131.8(6) . .
B11 B6 B7 111.8(6) . .
B5 B6 B12 111.5(7) . .
B11 B6 B12 56.5(5) . .
B7 B6 B12 60.1(5) . .
B5 B6 Er1 69.7(4) . .
B11 B6 Er1 109.5(5) . .
B7 B6 Er1 69.8(4) . .
B12 B6 Er1 108.8(4) . .
C1 B7 B6 123.1(6) . .
C1 B7 B8 56.5(4) . .
B6 B7 B8 107.9(6) . .
C1 B7 B12 109.3(5) . .
B6 B7 B12 60.1(5) . .
B8 B7 B12 57.6(5) . .
C1 B7 Er1 60.0(3) . .
B6 B7 Er1 72.0(4) . .
B8 B7 Er1 99.0(4) . .
B12 B7 Er1 110.3(5) . .
C1 B8 B12 112.1(6) . .
C1 B8 B2 56.5(4) . .
B12 B8 B2 113.7(6) . .
C1 B8 B7 55.9(4) . .
B12 B8 B7 61.2(5) . .
B2 B8 B7 97.8(6) . .
C1 B8 B9 110.6(6) . .
B12 B8 B9 61.5(5) . .
B2 B8 B9 65.1(5) . .
B7 B8 B9 103.1(6) . .
C1 B8 Na1 116.7(4) . 2_545
B12 B8 Na1 122.5(5) . 2_545
B2 B8 Na1 73.4(4) . 2_545
B7 B8 Na1 171.2(5) . 2_545
B9 B8 Na1 74.1(4) . 2_545
B12 B9 B11 53.7(5) . .
B12 B9 B10 106.2(6) . .
B11 B9 B10 54.9(5) . .
B12 B9 B8 54.6(4) . .
B11 B9 B8 105.6(6) . .
B10 B9 B8 140.5(7) . .
B12 B9 B3 124.3(6) . .
B11 B9 B3 100.4(6) . .
B10 B9 B3 55.9(5) . .
B8 B9 B3 103.4(5) . .
B12 B9 Na1 113.3(5) . 2_545
B11 B9 Na1 160.3(6) . 2_545
B10 B9 Na1 140.6(5) . 2_545
B8 B9 Na1 69.1(4) . 2_545
B3 B9 Na1 99.2(4) . 2_545
C4 B10 B11 110.5(7) . .
C4 B10 B5 55.0(5) . .
B11 B10 B5 60.6(5) . .
C4 B10 B9 109.1(6) . .
B11 B10 B9 62.4(5) . .
B5 B10 B9 102.7(7) . .
C4 B10 Na2 113.2(5) . 2_545
B11 B10 Na2 129.8(6) . 2_545
B5 B10 Na2 168.2(6) . 2_545
B9 B10 Na2 80.7(4) . 2_545
B12 B11 B10 122.0(6) . .
B12 B11 B6 62.2(6) . .
B10 B11 B6 110.8(7) . .
B12 B11 B5 115.6(7) . .
B10 B11 B5 61.6(6) . .
B6 B11 B5 59.4(5) . .
B12 B11 B9 62.7(5) . .
B10 B11 B9 62.7(5) . .
B6 B11 B9 100.2(6) . .
B5 B11 B9 103.7(6) . .
B11 B12 B8 123.5(7) . .
B11 B12 B6 61.3(6) . .
B8 B12 B6 110.5(6) . .
B11 B12 B7 115.8(7) . .
B8 B12 B7 61.2(5) . .
B6 B12 B7 59.8(5) . .
B11 B12 B9 63.5(5) . .
B8 B12 B9 63.9(5) . .
B6 B12 B9 100.1(6) . .
B7 B12 B9 104.8(5) . .
O2 Na1 O3 93.1(3) . .
O2 Na1 B8 103.6(3) . 2
O3 Na1 B8 87.3(2) . 2
O2 Na1 B2 107.0(3) . 2
O3 Na1 B2 121.0(2) . 2
B8 Na1 B2 34.6(2) 2 2
O2 Na1 B9 139.4(3) . 2
O3 Na1 B9 93.3(3) . 2
B8 Na1 B9 36.8(2) 2 2
B2 Na1 B9 38.3(2) 2 2
O2 Na1 C31' 25.2(3) . .
O3 Na1 C31' 117.7(3) . .
B8 Na1 C31' 98.6(6) 2 .
B2 Na1 C31' 88.8(5) 2 .
B9 Na1 C31' 126.5(5) 2 .
O2 Na1 Na2 153.3(2) . .
O3 Na1 Na2 111.8(2) . .
B8 Na1 Na2 87.6(2) 2 .
B2 Na1 Na2 69.05(17) 2 .
B9 Na1 Na2 51.88(19) 2 .
C31' Na1 Na2 130.2(3) . .
O5 Na2 O4 93.8(6) . .
O5 Na2 B10 91.9(3) . 2
O4 Na2 B10 84.9(4) . 2
O5 Na2 B3 102.3(4) . 2
O4 Na2 B3 117.7(4) . 2
B10 Na2 B3 35.7(2) 2 2
O5 Na2 Na1 164.1(4) . .
O4 Na2 Na1 101.3(4) . .
B10 Na2 Na1 84.6(2) 2 .
B3 Na2 Na1 66.26(19) 2 .
C11 C1 B7 123.1(6) . .
C11 C1 B2 118.9(5) . .
B7 C1 B2 113.4(6) . .
C11 C1 B8 114.6(6) . .
B7 C1 B8 67.6(5) . .
B2 C1 B8 66.6(5) . .
C11 C1 Er1 124.4(4) . .
B7 C1 Er1 83.9(4) . .
B2 C1 Er1 80.7(4) . .
B8 C1 Er1 120.8(5) . .
B5 C4 B3 113.8(7) . .
B5 C4 B10 68.6(5) . .
B3 C4 B10 67.1(5) . .
B5 C4 Er1 84.3(5) . .
B3 C4 Er1 81.0(4) . .
B10 C4 Er1 122.8(6) . .
C21 O1 C24 105.9(6) . .
C21 O1 Er1 127.9(4) . .
C24 O1 Er1 121.4(4) . .
C22 C21 O1 108.1(6) . .
C23 C22 C21 107.0(6) . .
C24 C23 C22 107.7(6) . .
C23 C24 O1 106.6(6) . .
C34 O2 C31 93.4(11) . .
C34 O2 C31' 81.1(11) . .
C31 O2 C31' 110.5(15) . .
C34 O2 Na1 127.9(7) . .
C31 O2 Na1 124.3(8) . .
C31' O2 Na1 111.4(8) . .
O2 C31 C32 115.7(8) . .
O2 C31' C32' 113.5(16) . .
O2 C31' C34 49.0(6) . .
C32' C31' C34 82.0(7) . .
O2 C31' Na1 43.4(6) . .
C32' C31' Na1 156.8(17) . .
C34 C31' Na1 80.6(6) . .
C31 C32 C33 99.0(7) . .
C33 C32' C31' 96.7(7) . .
C32 C33 C32' 108(3) . .
C32 C33 C34 97.5(6) . .
C32' C33 C34 96.9(6) . .
O2 C34 C33 106.8(8) . .
O2 C34 C31' 49.9(6) . .
C33 C34 C31' 82.0(7) . .
C41 O3 C44 105.1(8) . .
C41 O3 Na1 115.6(7) . .
C44 O3 Na1 132.1(7) . .
C42 C41 O3 108.7(8) . .
C41 C42 C43 107.1(6) . .
C44 C43 C42 107.3(6) . .
C43 C44 O3 108.9(7) . .
C54 O4 C51 90(2) . .
C54 O4 Na2 123.1(12) . .
C51 O4 Na2 137.8(10) . .
O4 C51 C52 114.6(13) . .
O4 C51 C53 163.1(19) . 3_676
C52 C51 C53 49.4(5) . 3_676
C53 C52 C53 180.000(12) 3_676 .
C53 C52 C51 81.0(10) 3_676 .
C53 C52 C51 99.0(10) . .
C53 C52 C51 99.0(10) 3_676 3_676
C53 C52 C51 81.0(10) . 3_676
C51 C52 C51 180(3) . 3_676
C54 C53 C52 99.1(11) . .
C54 C53 C51 141(3) . 3_676
C52 C53 C51 49.5(6) . 3_676
O4 C54 C53 105(2) . .
C61 O5 C64 115.6(14) . .
C61 O5 Na2 128.9(14) . .
C64 O5 Na2 114.8(11) . .
O5 C61 C62 104.6(15) . .
C61 C62 C63 100.3(10) . .
C62 C63 C64 98.8(10) . .
O5 C64 C63 101.2(16) . .
C12 C11 C19 105.1(6) . .
C12 C11 C1 124.6(6) . .
C19 C11 C1 130.0(6) . .
C12 C11 Er1 69.7(3) . 3_666
C19 C11 Er1 75.8(4) . 3_666
C1 C11 Er1 123.1(4) . 3_666
C18 C19 C11 132.2(7) . .
C18 C19 C14 118.9(7) . .
C11 C19 C14 108.5(6) . .
C18 C19 Er1 124.9(5) . 3_666
C11 C19 Er1 74.3(4) . 3_666
C14 C19 Er1 71.8(4) . 3_666
C11 C12 C13 111.3(6) . .
C11 C12 Er1 80.5(4) . 3_666
C13 C12 Er1 73.1(4) . 3_666
C14 C13 C12 107.4(7) . .
C14 C13 Er1 79.3(4) . 3_666
C12 C13 Er1 75.8(4) . 3_666
C13 C14 C15 133.2(8) . .
C13 C14 C19 107.7(6) . .
C15 C14 C19 119.1(8) . .
C13 C14 Er1 70.4(4) . 3_666
C15 C14 Er1 119.5(5) . 3_666
C19 C14 Er1 78.0(4) . 3_666
C16 C15 C14 119.8(10) . .
C15 C16 C17 120.9(9) . .
C18 C17 C16 122.1(9) . .
C17 C18 C19 119.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 C4 2.364(8) .
Er1 C1 2.375(6) .
Er1 O1 2.438(5) .
Er1 C13 2.613(6) 3_666
Er1 C12 2.648(6) 3_666
Er1 B2 2.650(8) .
Er1 B3 2.653(8) .
Er1 B5 2.720(8) .
Er1 C14 2.726(7) 3_666
Er1 B7 2.728(8) .
Er1 B6 2.765(8) .
Er1 C11 2.786(6) 3_666
B2 C1 1.619(9) .
B2 B3 1.712(12) .
B2 B8 1.783(11) .
B2 Na1 3.009(8) 2_545
B3 C4 1.629(11) .
B3 B9 1.941(13) .
B3 Na2 2.971(9) 2_545
B5 C4 1.597(11) .
B5 B6 1.778(14) .
B5 B11 1.797(14) .
B5 B10 1.815(12) .
B6 B11 1.790(14) .
B6 B7 1.800(13) .
B6 B12 1.806(12) .
B7 C1 1.617(9) .
B7 B8 1.805(11) .
B7 B12 1.806(13) .
B8 C1 1.627(11) .
B8 B12 1.741(12) .
B8 B9 1.918(13) .
B8 Na1 2.988(8) 2_545
B9 B12 1.877(13) .
B9 B11 1.890(12) .
B9 B10 1.896(14) .
B9 Na1 3.076(9) 2_545
B10 C4 1.624(13) .
B10 B11 1.746(14) .
B10 Na2 2.895(10) 2_545
B11 B12 1.703(14) .
Na1 O2 2.310(7) .
Na1 O3 2.400(7) .
Na1 B8 2.988(8) 2
Na1 B2 3.009(8) 2
Na1 B9 3.076(9) 2
Na1 C31' 3.131(16) .
Na1 Na2 3.981(5) .
Na2 O5 2.330(10) .
Na2 O4 2.829(16) .
Na2 B10 2.895(10) 2
Na2 B3 2.971(9) 2
C1 C11 1.492(9) .
O1 C21 1.413(7) .
O1 C24 1.420(7) .
C21 C22 1.399(8) .
C22 C23 1.398(9) .
C23 C24 1.383(8) .
O2 C34 1.410(8) .
O2 C31 1.412(8) .
O2 C31' 1.431(9) .
C31 C32 1.455(11) .
C31' C32' 1.469(11) .
C31' C34 1.85(2) .
C32 C33 1.459(11) .
C32' C33 1.465(11) .
C33 C34 1.465(10) .
O3 C41 1.403(8) .
O3 C44 1.406(8) .
C41 C42 1.385(8) .
C42 C43 1.396(8) .
C43 C44 1.393(8) .
O4 C54 1.419(9) .
O4 C51 1.421(9) .
C51 C52 1.452(11) .
C51 C53 1.89(3) 3_676
C52 C53 1.450(11) 3_676
C52 C53 1.450(11) .
C52 C51 1.452(11) 3_676
C53 C54 1.451(12) .
C53 C51 1.89(3) 3_676
O5 C61 1.278(18) .
O5 C64 1.297(18) .
C61 C62 1.450(11) .
C62 C63 1.456(11) .
C63 C64 1.461(12) .
C11 C12 1.404(9) .
C11 C19 1.443(9) .
C11 Er1 2.786(6) 3_666
C19 C18 1.418(11) .
C19 C14 1.442(10) .
C19 Er1 2.806(7) 3_666
C12 C13 1.414(9) .
C12 Er1 2.648(6) 3_666
C13 C14 1.399(10) .
C13 Er1 2.613(6) 3_666
C14 C15 1.426(11) .
C14 Er1 2.726(7) 3_666
C15 C16 1.358(14) .
C16 C17 1.393(16) .
C17 C18 1.372(13) .
