#------------------------------------------------------------------------------
#$Date: 2016-06-20 12:08:03 +0300 (Mon, 20 Jun 2016) $
#$Revision: 183806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/60/4116045.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_4116045
loop_
_publ_author_name
'Kwoli Chui'
'Qingchuan Yang'
'Thomas C. W. Mak'
'Wai Han Lam'
'Zhenyang Lin'
'Zuowei Xie'
_publ_section_title
;
 Synthesis, Structure, and Bonding of d0/fn Metallacarboranes
 Incorporating the η7-Carboranyl Ligand
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5758
_journal_page_last               5764
_journal_paper_doi               10.1021/ja000188m
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C56 H108 B20 Er2 Na2 O12'
_chemical_formula_weight         1570.12
_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                114.370(11)
_cell_angle_beta                 102.230(8)
_cell_angle_gamma                90.440(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5966(15)
_cell_length_b                   14.867(3)
_cell_length_c                   16.246(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2051.6(7)
_computing_cell_refinement       'BIOTEX Rigaku'
_computing_data_collection       'RAXIS Rigaku'
_computing_data_reduction        'BIOTEX Rigaku'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'IP Rigaku'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  1.172
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   abscor
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       prism
_exptl_crystal_F_000             798
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.453
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0021(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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.265
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1277P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                5470
_reflns_number_total             5941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja000188m_4.cif
_cod_data_source_block           4
_cod_original_cell_volume        2051.6(6)
_cod_database_code               4116045
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
Er1 Er 0.070575(14) -0.013374(9) -0.111771(9) 0.05627(4) Uani 1 1 d .
Na1 Na 0.10732(17) 0.27916(10) -0.20909(11) 0.0795(5) Uani 1 1 d .
O1 O 0.2983(2) -0.02314(18) -0.16009(18) 0.0807(8) Uani 1 1 d .
O2 O 0.1191(3) -0.18495(17) -0.22316(18) 0.0775(8) Uani 1 1 d .
O3 O 0.1856(4) 0.4473(2) -0.1123(3) 0.1218(16) Uani 1 1 d .
O4 O -0.0688(4) 0.3783(2) -0.2515(3) 0.1164(14) Uani 1 1 d .
O5 O 0.3385(4) 0.2517(3) -0.2428(3) 0.1233(15) Uani 1 1 d .
O6 O 0.0965(5) 0.2109(3) -0.3774(3) 0.1305(17) Uani 1 1 d .
C1 C -0.1102(3) 0.0121(2) -0.2260(2) 0.0590(9) Uani 1 1 d .
C2 C 0.1666(3) 0.1507(2) 0.0006(2) 0.0611(10) Uani 1 1 d .
C3 C -0.1468(4) -0.0625(3) -0.3319(3) 0.0756(13) Uani 1 1 d .
H3A H -0.1256 -0.0270 -0.3670 0.091 Uiso 1 1 calc R
H3B H -0.0826 -0.1140 -0.3399 0.091 Uiso 1 1 calc R
C4 C -0.2974(4) -0.1120(3) -0.3744(3) 0.0843(14) Uani 1 1 d .
C5 C -0.3331(7) -0.2032(4) -0.3831(4) 0.141(2) Uani 1 1 d .
H5 H -0.2655 -0.2347 -0.3574 0.169 Uiso 1 1 calc R
C6 C -0.4744(8) -0.2530(5) -0.4314(6) 0.218(4) Uani 1 1 d .
H6 H -0.4941 -0.3190 -0.4428 0.261 Uiso 1 1 calc R
C7 C -0.5721(7) -0.2086(5) -0.4588(5) 0.147(3) Uani 1 1 d .
H7 H -0.6639 -0.2417 -0.4871 0.177 Uiso 1 1 calc R
C8 C -0.5463(6) -0.1102(5) -0.4477(4) 0.135(3) Uani 1 1 d .
H8 H -0.6185 -0.0776 -0.4680 0.162 Uiso 1 1 calc R
C9 C -0.4075(5) -0.0648(4) -0.4048(4) 0.114(2) Uani 1 1 d .
H9 H -0.3871 0.0002 -0.3960 0.137 Uiso 1 1 calc R
C10 C 0.3201(4) 0.1624(3) 0.0544(3) 0.0705(12) Uani 1 1 d .
H10A H 0.3238 0.1243 0.0908 0.085 Uiso 1 1 calc R
H10B H 0.3780 0.1324 0.0099 0.085 Uiso 1 1 calc R
C11 C 0.3893(4) 0.2653(2) 0.1187(3) 0.0729(12) Uani 1 1 d .
C12 C 0.4813(6) 0.3151(4) 0.0967(4) 0.1237(19) Uani 1 1 d .
H12 H 0.4966 0.2825 0.0372 0.148 Uiso 1 1 calc R
C13 C 0.5522(10) 0.4029(6) 0.1469(6) 0.210(4) Uani 1 1 d .
H13 H 0.6192 0.4317 0.1287 0.253 Uiso 1 1 calc R
C14 C 0.5149(9) 0.4454(5) 0.2282(7) 0.228(4) Uani 1 1 d .
H14 H 0.5452 0.5129 0.2614 0.274 Uiso 1 1 calc R
C15 C 0.4344(8) 0.4038(6) 0.2739(6) 0.202(4) Uani 1 1 d .
H15 H 0.4283 0.4351 0.3356 0.242 Uiso 1 1 calc R
C16 C 0.3690(6) 0.3104(5) 0.2108(4) 0.124(3) Uani 1 1 d .
H16 H 0.3098 0.2760 0.2291 0.148 Uiso 1 1 calc R
C21 C 0.3536(5) 0.0250(4) -0.2061(4) 0.1398(18) Uani 1 1 d .
H21A H 0.3110 0.0858 -0.1957 0.210 Uiso 1 1 calc R
H21B H 0.3321 -0.0172 -0.2716 0.210 Uiso 1 1 calc R
H21C H 0.4557 0.0395 -0.1826 0.210 Uiso 1 1 calc R
C22 C 0.3579(4) -0.1122(3) -0.1734(4) 0.1039(18) Uani 1 1 d .
H22A H 0.3837 -0.1171 -0.1144 0.125 Uiso 1 1 calc R
H22B H 0.4448 -0.1119 -0.1948 0.125 Uiso 1 1 calc R
C23 C 0.2614(5) -0.1963(3) -0.2392(4) 0.0971(18) Uani 1 1 d .
H23A H 0.2941 -0.2558 -0.2340 0.117 Uiso 1 1 calc R
H23B H 0.2595 -0.2037 -0.3016 0.117 Uiso 1 1 calc R
C24 C 0.0273(5) -0.2791(3) -0.2708(3) 0.0981(18) Uani 1 1 d .
H24A H -0.0662 -0.2687 -0.2585 0.147 Uiso 1 1 calc R
H24B H 0.0683 -0.3260 -0.2486 0.147 Uiso 1 1 calc R
H24C H 0.0194 -0.3044 -0.3365 0.147 Uiso 1 1 calc R
C31 C 0.2541(10) 0.4810(6) -0.0132(6) 0.192(4) Uani 1 1 d .
H31A H 0.3328 0.4431 -0.0064 0.289 Uiso 1 1 calc R
H31B H 0.1853 0.4717 0.0186 0.289 Uiso 1 1 calc R
H31C H 0.2888 0.5501 0.0131 0.289 Uiso 1 1 calc R
C32 C 0.0723(12) 0.5068(6) -0.1146(7) 0.255(6) Uani 1 1 d .
H32A H -0.0030 0.4901 -0.0902 0.306 Uiso 1 1 calc R
H32B H 0.1062 0.5767 -0.0790 0.306 Uiso 1 1 calc R
C33 C 0.0310(13) 0.4875(4) -0.1945(5) 0.267(5) Uani 1 1 d .
H33A H 0.1126 0.4860 -0.2214 0.320 Uiso 1 1 calc R
H33B H -0.0252 0.5390 -0.2014 0.320 Uiso 1 1 calc R
C34 C -0.2151(7) 0.3619(5) -0.2594(5) 0.166(3) Uani 1 1 d .
H34A H -0.2484 0.2935 -0.2998 0.250 Uiso 1 1 calc R
H34B H -0.2658 0.4036 -0.2847 0.250 Uiso 1 1 calc R
H34C H -0.2319 0.3772 -0.1990 0.250 Uiso 1 1 calc R
C41 C 0.4701(6) 0.2974(5) -0.1750(4) 0.141(3) Uani 1 1 d .
H41A H 0.4537 0.3191 -0.1138 0.211 Uiso 1 1 calc R
H41B H 0.5054 0.3535 -0.1826 0.211 Uiso 1 1 calc R
H41C H 0.5396 0.2502 -0.1833 0.211 Uiso 1 1 calc R
C42 C 0.3471(7) 0.2172(6) -0.3343(4) 0.149(3) Uani 1 1 d .
H42A H 0.4200 0.1716 -0.3448 0.179 Uiso 1 1 calc R
H42B H 0.3769 0.2727 -0.3456 0.179 Uiso 1 1 calc R
C43 C 0.2122(9) 0.1669(8) -0.4001(6) 0.221(6) Uani 1 1 d .
H43A H 0.2168 0.1627 -0.4607 0.265 Uiso 1 1 calc R
H43B H 0.2013 0.0996 -0.4056 0.265 Uiso 1 1 calc R
C44 C -0.0294(9) 0.1637(7) -0.4423(5) 0.183(4) Uani 1 1 d .
H44A H -0.1083 0.1985 -0.4219 0.275 Uiso 1 1 calc R
H44B H -0.0431 0.0967 -0.4492 0.275 Uiso 1 1 calc R
H44C H -0.0245 0.1631 -0.5009 0.275 Uiso 1 1 calc R
B3 B 0.0327(4) 0.1401(2) 0.0417(3) 0.0565(11) Uani 1 1 d .
H3 H 0.0550 0.1351 0.1088 0.068 Uiso 1 1 calc R
B4 B -0.1391(4) 0.0776(3) -0.0319(2) 0.0606(10) Uani 1 1 d .
B5 B -0.2061(4) 0.0192(2) -0.1534(2) 0.0550(10) Uani 1 1 d .
H5A H -0.2915 -0.0412 -0.1744 0.066 Uiso 1 1 calc R
B6 B 0.0019(4) 0.1081(3) -0.1921(3) 0.0657(11) Uani 1 1 d .
H6A H 0.0538 0.1124 -0.2448 0.079 Uiso 1 1 calc R
B7 B 0.1237(4) 0.1727(3) -0.0898(3) 0.0659(12) Uani 1 1 d .
B8 B 0.0750(4) 0.2445(3) 0.0169(3) 0.0621(12) Uani 1 1 d .
H8A H 0.1217 0.3209 0.0645 0.074 Uiso 1 1 calc R
B9 B -0.0677(5) 0.2190(3) -0.0952(3) 0.0710(13) Uani 1 1 d .
B10 B -0.2282(4) 0.1498(3) -0.0918(3) 0.0667(12) Uani 1 1 d .
H10 H -0.3346 0.1764 -0.0897 0.080 Uiso 1 1 calc R
B11 B -0.1893(4) 0.1127(3) -0.1990(3) 0.0638(12) Uani 1 1 d .
H11 H -0.2652 0.1282 -0.2514 0.077 Uiso 1 1 calc R
B12 B -0.1048(4) 0.2106(3) 0.0118(3) 0.0626(12) Uani 1 1 d .
H12A H -0.1516 0.2655 0.0654 0.075 Uiso 1 1 calc R
H4 H -0.184(2) 0.0682(16) -0.0140(15) 0.026(6) Uiso 1 1 d .
H7A H 0.205(3) 0.2247(18) -0.1016(17) 0.038(7) Uiso 1 1 d .
H9A H -0.095(4) 0.284(2) -0.102(2) 0.065(10) 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'
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
C2 Er1 C1 104.20(11) . .
C2 Er1 O1 86.16(10) . .
C1 Er1 O1 107.79(11) . .
C2 Er1 O2 147.65(10) . .
C1 Er1 O2 95.61(9) . .
O1 Er1 O2 63.29(8) . .
C2 Er1 B6 72.71(12) . .
C1 Er1 B6 36.60(11) . .
O1 Er1 B6 87.42(12) . .
O2 Er1 B6 113.65(11) . .
C2 Er1 B7 36.46(13) . .
C1 Er1 B7 72.54(11) . .
O1 Er1 B7 79.25(11) . .
O2 Er1 B7 135.31(12) . .
B6 Er1 B7 37.32(11) . .
C2 Er1 B3 36.13(12) . .
C1 Er1 B3 98.57(11) . .
O1 Er1 B3 121.35(9) . .
O2 Er1 B3 162.28(12) . .
B6 Er1 B3 84.03(12) . .
B7 Er1 B3 60.04(13) . .
C2 Er1 B5 98.73(10) . .
C1 Er1 B5 36.34(12) . .
O1 Er1 B5 143.99(11) . .
O2 Er1 B5 112.13(8) . .
B6 Er1 B5 60.79(13) . .
B7 Er1 B5 83.85(12) . .
B3 Er1 B5 74.67(10) . .
C2 Er1 B4 71.50(11) . .
C1 Er1 B4 70.82(11) . .
O1 Er1 B4 156.03(10) . .
O2 Er1 B4 140.18(9) . .
B6 Er1 B4 77.89(13) . .
B7 Er1 B4 77.59(13) . .
B3 Er1 B4 39.00(10) . .
B5 Er1 B4 38.14(10) . .
C2 Er1 B4 88.38(11) . 2
C1 Er1 B4 148.71(11) . 2
O1 Er1 B4 101.46(10) . 2
O2 Er1 B4 87.63(10) . 2
B6 Er1 B4 158.63(10) . 2
B7 Er1 B4 124.83(11) . 2
B3 Er1 B4 74.74(12) . 2
B5 Er1 B4 114.27(12) . 2
B4 Er1 B4 86.87(12) . 2
C2 Er1 B3 115.93(12) . 2
C1 Er1 B3 113.45(11) . 2
O1 Er1 B3 124.87(10) . 2
O2 Er1 B3 77.53(10) . 2
B6 Er1 B3 145.84(12) . 2
B7 Er1 B3 147.02(12) . 2
B3 Er1 B3 87.07(10) . 2
B5 Er1 B3 85.04(12) . 2
B4 Er1 B3 74.55(12) . 2
B4 Er1 B3 37.03(10) 2 2
O3 Na1 O5 90.80(15) . .
O3 Na1 O4 71.77(13) . .
O5 Na1 O4 129.02(17) . .
O3 Na1 O6 120.68(18) . .
O5 Na1 O6 67.30(14) . .
O4 Na1 O6 81.05(15) . .
O3 Na1 B7 107.81(14) . .
O5 Na1 B7 97.84(15) . .
O4 Na1 B7 132.91(15) . .
O6 Na1 B7 128.63(14) . .
O3 Na1 C33 41.02(19) . .
O5 Na1 C33 109.8(3) . .
O4 Na1 C33 32.0(2) . .
O6 Na1 C33 94.07(19) . .
B7 Na1 C33 136.00(19) . .
O3 Na1 B9 102.73(15) . .
O5 Na1 B9 135.52(16) . .
O4 Na1 B9 95.39(14) . .
O6 Na1 B9 132.07(14) . .
B7 Na1 B9 37.68(12) . .
C33 Na1 B9 107.8(2) . .
C22 O1 C21 111.3(4) . .
C22 O1 Er1 113.8(3) . .
C21 O1 Er1 130.9(3) . .
C23 O2 C24 111.8(3) . .
C23 O2 Er1 117.7(2) . .
C24 O2 Er1 130.4(2) . .
C32 O3 C31 105.0(6) . .
C32 O3 Na1 110.9(4) . .
C31 O3 Na1 121.5(4) . .
C34 O4 C33 125.9(5) . .
C34 O4 Na1 123.6(4) . .
C33 O4 Na1 97.3(4) . .
C42 O5 C41 115.4(5) . .
C42 O5 Na1 118.2(3) . .
C41 O5 Na1 123.3(3) . .
C43 O6 C44 113.4(5) . .
C43 O6 Na1 113.4(5) . .
C44 O6 Na1 121.0(5) . .
C3 C1 B6 118.3(3) . .
C3 C1 B5 125.1(3) . .
B6 C1 B5 114.2(2) . .
C3 C1 B11 116.4(3) . .
B6 C1 B11 68.7(2) . .
B5 C1 B11 69.6(3) . .
C3 C1 Er1 122.1(2) . .
B6 C1 Er1 79.6(2) . .
B5 C1 Er1 81.39(19) . .
B11 C1 Er1 121.29(19) . .
C10 C2 B7 122.8(3) . .
C10 C2 B3 122.2(3) . .
B7 C2 B3 113.6(3) . .
C10 C2 B8 121.6(2) . .
B7 C2 B8 67.4(3) . .
B3 C2 B8 69.0(3) . .
C10 C2 Er1 116.2(2) . .
B7 C2 Er1 81.30(17) . .
B3 C2 Er1 82.31(16) . .
B8 C2 Er1 122.21(19) . .
C4 C3 C1 117.3(3) . .
C5 C4 C9 116.6(5) . .
C5 C4 C3 121.6(5) . .
C9 C4 C3 121.8(5) . .
C4 C5 C6 120.8(6) . .
C7 C6 C5 120.9(7) . .
C6 C7 C8 121.9(6) . .
C7 C8 C9 116.4(6) . .
C8 C9 C4 123.0(6) . .
C11 C10 C2 118.0(3) . .
C12 C11 C16 117.1(4) . .
C12 C11 C10 123.0(4) . .
C16 C11 C10 119.7(4) . .
C13 C12 C11 129.1(7) . .
C14 C13 C12 110.4(9) . .
C13 C14 C15 130.9(7) . .
C16 C15 C14 109.2(7) . .
C15 C16 C11 122.0(7) . .
O1 C22 C23 112.0(4) . .
C22 C23 O2 110.3(4) . .
C33 C32 O3 103.7(9) . .
C32 C33 O4 111.5(8) . .
C32 C33 Na1 80.5(6) . .
O4 C33 Na1 50.6(2) . .
O5 C42 C43 113.1(6) . .
O6 C43 C42 114.5(7) . .
C2 B3 B4 122.3(3) . .
C2 B3 B12 109.2(3) . .
B4 B3 B12 60.2(2) . .
C2 B3 B8 55.7(2) . .
B4 B3 B8 108.4(3) . .
B12 B3 B8 58.5(2) . .
C2 B3 Er1 61.57(15) . .
B4 B3 Er1 70.53(15) . .
B12 B3 Er1 110.8(2) . .
B8 B3 Er1 100.9(2) . .
B5 B4 B12 112.6(3) . .
B5 B4 B3 133.3(3) . .
B12 B4 B3 60.0(2) . .
B5 B4 B10 60.8(2) . .
B12 B4 B10 56.2(2) . .
B3 B4 B10 111.0(3) . .
B5 B4 Er1 71.00(17) . .
B12 B4 Er1 110.7(2) . .
B3 B4 Er1 70.47(16) . .
B10 B4 Er1 110.4(2) . .
B5 B4 Er1 135.5(2) . 2
B12 B4 Er1 112.0(2) . 2
B3 B4 Er1 71.80(19) . 2
B10 B4 Er1 156.0(2) . 2
Er1 B4 Er1 93.13(12) . 2
C1 B5 B4 123.0(3) . .
C1 B5 B10 106.8(3) . .
B4 B5 B10 61.5(2) . .
C1 B5 B11 55.3(2) . .
B4 B5 B11 107.8(2) . .
B10 B5 B11 56.0(2) . .
C1 B5 Er1 62.27(17) . .
B4 B5 Er1 70.87(17) . .
B10 B5 Er1 110.78(19) . .
B11 B5 Er1 100.6(2) . .
C1 B6 B7 131.6(4) . .
C1 B6 B11 56.0(2) . .
B7 B6 B11 120.7(3) . .
C1 B6 B9 106.6(3) . .
B7 B6 B9 63.7(2) . .
B11 B6 B9 59.9(2) . .
C1 B6 Er1 63.8(2) . .
B7 B6 Er1 72.1(2) . .
B11 B6 Er1 103.2(3) . .
B9 B6 Er1 102.4(2) . .
C2 B7 B6 129.6(3) . .
C2 B7 B8 56.5(2) . .
B6 B7 B8 123.4(3) . .
C2 B7 B9 107.8(3) . .
B6 B7 B9 65.4(2) . .
B8 B7 B9 61.5(2) . .
C2 B7 Er1 62.24(18) . .
B6 B7 Er1 70.6(2) . .
B8 B7 Er1 102.7(3) . .
B9 B7 Er1 102.3(2) . .
C2 B7 Na1 159.6(2) . .
B6 B7 Na1 70.4(2) . .
B8 B7 Na1 112.4(2) . .
B9 B7 Na1 75.8(2) . .
Er1 B7 Na1 137.53(14) . .
C2 B8 B7 56.1(2) . .
C2 B8 B12 110.3(3) . .
B7 B8 B12 111.6(2) . .
C2 B8 B3 55.3(2) . .
B7 B8 B3 96.2(3) . .
B12 B8 B3 60.2(2) . .
C2 B8 B9 109.5(2) . .
B7 B8 B9 63.8(2) . .
B12 B8 B9 61.7(2) . .
B3 B8 B9 102.4(2) . .
B10 B9 B12 54.1(2) . .
B10 B9 B11 54.2(2) . .
B12 B9 B11 105.6(3) . .
B10 B9 B8 106.8(3) . .
B12 B9 B8 55.1(2) . .
B11 B9 B8 141.1(3) . .
B10 B9 B7 123.9(3) . .
B12 B9 B7 99.1(3) . .
B11 B9 B7 104.3(2) . .
B8 B9 B7 54.6(2) . .
B10 B9 B6 99.0(2) . .
B12 B9 B6 122.6(3) . .
B11 B9 B6 55.52(19) . .
B8 B9 B6 103.2(3) . .
B7 B9 B6 50.92(18) . .
B10 B9 Na1 149.5(2) . .
B12 B9 Na1 156.3(2) . .
B11 B9 Na1 96.4(2) . .
B8 B9 Na1 101.9(2) . .
B7 B9 Na1 66.5(2) . .
B6 B9 Na1 64.0(2) . .
B12 B10 B11 124.0(3) . .
B12 B10 B4 61.1(2) . .
B11 B10 B4 110.2(3) . .
B12 B10 B5 114.1(3) . .
B11 B10 B5 62.7(2) . .
B4 B10 B5 57.7(2) . .
B12 B10 B9 63.8(2) . .
B11 B10 B9 64.1(2) . .
B4 B10 B9 99.8(3) . .
B5 B10 B9 105.1(3) . .
C1 B11 B10 111.5(3) . .
C1 B11 B6 55.3(2) . .
B10 B11 B6 112.2(3) . .
C1 B11 B5 55.2(2) . .
B10 B11 B5 61.2(2) . .
B6 B11 B5 95.1(3) . .
C1 B11 B9 109.9(3) . .
B10 B11 B9 61.7(2) . .
B6 B11 B9 64.6(2) . .
B5 B11 B9 102.5(3) . .
B10 B12 B8 121.9(3) . .
B10 B12 B4 62.7(2) . .
B8 B12 B4 110.4(3) . .
B10 B12 B3 116.7(3) . .
B8 B12 B3 61.3(2) . .
B4 B12 B3 59.8(2) . .
B10 B12 B9 62.1(2) . .
B8 B12 B9 63.2(2) . .
B4 B12 B9 99.6(2) . .
B3 B12 B9 104.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 C2 2.390(3) .
Er1 C1 2.414(3) .
Er1 O1 2.460(3) .
Er1 O2 2.562(2) .
Er1 B6 2.645(5) .
Er1 B7 2.670(4) .
Er1 B3 2.693(3) .
Er1 B5 2.697(4) .
Er1 B4 2.694(4) .
Er1 B4 2.827(4) 2
Er1 B3 2.837(4) 2
Na1 O3 2.348(3) .
Na1 O5 2.395(4) .
Na1 O4 2.426(4) .
Na1 O6 2.470(4) .
Na1 B7 2.948(5) .
Na1 C33 3.113(7) .
Na1 B9 3.115(6) .
O1 C22 1.398(5) .
O1 C21 1.399(7) .
O2 C23 1.442(5) .
O2 C24 1.460(5) .
O3 C32 1.411(11) .
O3 C31 1.468(9) .
O4 C34 1.393(8) .
O4 C33 1.664(8) .
O5 C42 1.378(7) .
O5 C41 1.432(6) .
O6 C43 1.336(10) .
O6 C44 1.378(8) .
C1 C3 1.574(4) .
C1 B6 1.604(5) .
C1 B5 1.616(5) .
C1 B11 1.619(5) .
C2 C10 1.513(5) .
C2 B7 1.605(6) .
C2 B3 1.602(6) .
C2 B8 1.611(5) .
C3 C4 1.500(5) .
C4 C5 1.338(8) .
C4 C9 1.388(7) .
C5 C6 1.434(9) .
C6 C7 1.259(11) .
C7 C8 1.411(11) .
C8 C9 1.386(7) .
C10 C11 1.498(4) .
C11 C12 1.341(8) .
C11 C16 1.423(7) .
C12 C13 1.306(9) .
C13 C14 1.337(15) .
C14 C15 1.466(15) .
C15 C16 1.382(9) .
C22 C23 1.423(6) .
C32 C33 1.181(12) .
C42 C43 1.455(10) .
B3 B4 1.798(5) .
B3 B12 1.801(6) .
B3 B8 1.820(6) .
B4 B5 1.761(5) .
B4 B12 1.804(5) .
B4 B10 1.832(6) .
B4 Er1 2.827(4) 2
B5 B10 1.820(5) .
B5 B11 1.845(6) .
B6 B7 1.701(5) .
B6 B11 1.818(6) .
B6 B9 1.992(6) .
B7 B8 1.785(6) .
B7 B9 1.964(6) .
B8 B12 1.769(6) .
B8 B9 1.924(6) .
B9 B10 1.869(7) .
B9 B12 1.899(7) .
B9 B11 1.909(5) .
B10 B12 1.714(5) .
B10 B11 1.721(6) .
