#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:26:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178651 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/62/4076220.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_4076220
loop_
_publ_author_name
'Cheung, Mak-Shuen'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of 13-Vertex
 Lanthanacarboranes Bearing η7-arachno-Carboranyl Ligands
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4468
_journal_paper_doi               10.1021/om050417j
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C44 H106 B20 Er2 N2 Na2 O8'
_chemical_formula_weight         1388.01
_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                105.760(2)
_cell_angle_beta                 104.201(2)
_cell_angle_gamma                101.926(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3248(9)
_cell_length_b                   12.7779(10)
_cell_length_c                   13.6968(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1768.1(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.752803
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             706
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.143
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1046P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                4461
_reflns_number_total             6206
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            tom050489si20050526_050851.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4076220
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 0.54813(4) 0.38341(4) 0.91200(4) 0.04974(19) Uani 1 1 d .
N1 N 0.6538(11) 0.2305(9) 0.9512(9) 0.079(3) Uani 1 1 d .
C2 C 0.3892(11) 0.2105(8) 0.8706(9) 0.065(3) Uani 1 1 d .
B6 B 0.3893(12) 0.5016(11) 0.8483(11) 0.062(3) Uani 1 1 d .
C3 C 0.4295(15) 0.1194(11) 0.9099(11) 0.088(4) Uani 1 1 d .
H3A H 0.3704 0.0910 0.9439 0.105 Uiso 1 1 calc R
H3B H 0.4247 0.0565 0.8490 0.105 Uiso 1 1 calc R
C4 C 0.5624(14) 0.1617(11) 0.9882(11) 0.088(4) Uani 1 1 d .
H4A H 0.5618 0.2078 1.0571 0.105 Uiso 1 1 calc R
H4B H 0.5905 0.0973 0.9975 0.105 Uiso 1 1 calc R
C7 C 0.6708(17) 0.1573(13) 0.8546(14) 0.113(5) Uani 1 1 d .
H7A H 0.7103 0.1025 0.8726 0.170 Uiso 1 1 calc R
H7B H 0.7238 0.2033 0.8278 0.170 Uiso 1 1 calc R
H7C H 0.5892 0.1185 0.8007 0.170 Uiso 1 1 calc R
C6 C 0.7756(14) 0.2809(13) 1.0342(12) 0.104(5) Uani 1 1 d .
H6A H 0.8117 0.2221 1.0463 0.156 Uiso 1 1 calc R
H6B H 0.7646 0.3238 1.0990 0.156 Uiso 1 1 calc R
H6C H 0.8316 0.3305 1.0125 0.156 Uiso 1 1 calc R
O1 O 0.7402(7) 0.4164(7) 0.8447(6) 0.082(2) Uani 1 1 d D
C11 C 0.8458(16) 0.5119(17) 0.8874(12) 0.156(10) Uani 1 1 d D
H11A H 0.8221 0.5774 0.9223 0.187 Uiso 1 1 calc R
H11B H 0.9112 0.5007 0.9408 0.187 Uiso 1 1 calc R
C12 C 0.8916(18) 0.5314(17) 0.8118(16) 0.154(8) Uani 1 1 d D
H12A H 0.9780 0.5263 0.8254 0.185 Uiso 1 1 calc R
H12B H 0.8920 0.6067 0.8095 0.185 Uiso 1 1 calc R
C13 C 0.807(2) 0.4437(18) 0.7100(13) 0.152(8) Uani 1 1 d D
H13A H 0.7538 0.4761 0.6672 0.182 Uiso 1 1 calc R
H13B H 0.8563 0.4090 0.6691 0.182 Uiso 1 1 calc R
C14 C 0.7371(16) 0.3681(14) 0.7385(11) 0.121(6) Uani 1 1 d D
H14A H 0.7695 0.3028 0.7320 0.145 Uiso 1 1 calc R
H14B H 0.6499 0.3423 0.6910 0.145 Uiso 1 1 calc R
O2 O 0.3650(11) 0.3036(11) 0.3867(9) 0.129(4) Uani 1 1 d D
C21 C 0.323(2) 0.250(2) 0.2774(13) 0.166(9) Uani 1 1 d D
H21A H 0.2498 0.1841 0.2577 0.199 Uiso 1 1 calc R
H21B H 0.2968 0.3010 0.2418 0.199 Uiso 1 1 calc R
C22 C 0.414(3) 0.217(2) 0.246(2) 0.224(16) Uani 1 1 d D
H22A H 0.4213 0.2359 0.1836 0.269 Uiso 1 1 calc R
H22B H 0.3986 0.1351 0.2290 0.269 Uiso 1 1 calc R
C23 C 0.5294(19) 0.278(3) 0.337(3) 0.24(2) Uani 1 1 d D
H23A H 0.5717 0.2249 0.3579 0.285 Uiso 1 1 calc R
H23B H 0.5877 0.3299 0.3180 0.285 Uiso 1 1 calc R
C24 C 0.4961(17) 0.334(3) 0.4155(17) 0.223(18) Uani 1 1 d D
H24A H 0.5296 0.4152 0.4311 0.267 Uiso 1 1 calc R
H24B H 0.5308 0.3168 0.4793 0.267 Uiso 1 1 calc R
O3 O 0.2226(10) 0.0608(8) 0.4163(8) 0.100(3) Uani 1 1 d D
C31 C 0.3268(15) 0.0195(16) 0.4417(16) 0.133(7) Uani 1 1 d D
H31A H 0.3960 0.0771 0.5010 0.160 Uiso 1 1 calc R
H31B H 0.3567 -0.0015 0.3807 0.160 Uiso 1 1 calc R
C32 C 0.2840(19) -0.0800(15) 0.4711(17) 0.149(8) Uani 1 1 d D
H32A H 0.3144 -0.1414 0.4373 0.179 Uiso 1 1 calc R
H32B H 0.3159 -0.0614 0.5481 0.179 Uiso 1 1 calc R
C33 C 0.146(2) -0.113(2) 0.434(3) 0.26(2) Uani 1 1 d D
H33A H 0.1117 -0.1873 0.3788 0.308 Uiso 1 1 calc R
H33B H 0.1130 -0.1144 0.4926 0.308 Uiso 1 1 calc R
C34 C 0.1154(14) -0.0278(17) 0.392(2) 0.189(12) Uani 1 1 d D
H34A H 0.0762 -0.0611 0.3151 0.227 Uiso 1 1 calc R
H34B H 0.0544 0.0008 0.4222 0.227 Uiso 1 1 calc R
O4 O 0.0541(10) 0.2658(10) 0.4059(8) 0.112(3) Uani 1 1 d D
C41 C -0.0428(18) 0.1916(16) 0.3175(15) 0.151(8) Uani 1 1 d D
H41A H -0.0535 0.1149 0.3192 0.181 Uiso 1 1 calc R
H41B H -0.0218 0.1941 0.2535 0.181 Uiso 1 1 calc R
C42 C -0.1618(15) 0.221(2) 0.3140(17) 0.181(12) Uani 1 1 d D
H42A H -0.2033 0.2223 0.2437 0.218 Uiso 1 1 calc R
H42B H -0.2196 0.1659 0.3307 0.218 Uiso 1 1 calc R
C43 C -0.1242(17) 0.3317(19) 0.394(2) 0.198(13) Uani 1 1 d D
H43A H -0.1726 0.3324 0.4433 0.238 Uiso 1 1 calc R
H43B H -0.1379 0.3881 0.3606 0.238 Uiso 1 1 calc R
C44 C 0.0101(16) 0.3548(13) 0.4489(15) 0.126(6) Uani 1 1 d D
H44A H 0.0579 0.4239 0.4430 0.151 Uiso 1 1 calc R
H44B H 0.0233 0.3666 0.5242 0.151 Uiso 1 1 calc R
B7 B 0.3204(12) 0.4232(12) 0.9170(11) 0.070(4) Uani 1 1 d .
B8 B 0.3182(14) 0.2865(11) 0.9291(11) 0.070(4) Uani 1 1 d .
B3 B 0.3803(13) 0.2090(10) 0.7513(10) 0.062(3) Uani 1 1 d .
B4 B 0.4164(12) 0.3199(12) 0.7062(10) 0.064(3) Uani 1 1 d .
C5 C 0.4717(9) 0.4557(9) 0.7755(8) 0.056(2) Uani 1 1 d .
H5 H 0.5508 0.5143 0.7662 0.067 Uiso 1 1 calc R
B11 B 0.3215(13) 0.4195(11) 0.7039(11) 0.064(3) Uani 1 1 d .
B12 B 0.2282(12) 0.4131(12) 0.7835(11) 0.065(3) Uani 1 1 d .
H12 H 0.1491 0.4492 0.7634 0.079 Uiso 1 1 calc R
B13 B 0.1904(13) 0.2983(13) 0.8276(11) 0.072(4) Uani 1 1 d .
B9 B 0.2452(14) 0.1834(12) 0.7967(12) 0.078(4) Uani 1 1 d .
H9 H 0.1749 0.0994 0.7699 0.093 Uiso 1 1 calc R
B10 B 0.2389(12) 0.2735(12) 0.7054(11) 0.062(3) Uani 1 1 d .
Na1 Na 0.2462(5) 0.2511(4) 0.4912(4) 0.0801(13) Uani 1 1 d .
H8 H 0.288(8) 0.481(7) 0.982(7) 0.04(2) Uiso 1 1 d .
H11 H 0.188(19) 0.430(17) 0.633(16) 0.19(8) Uiso 1 1 d .
H4 H 0.441(7) 0.296(6) 0.619(6) 0.03(2) Uiso 1 1 d .
H6 H 0.407(7) 0.595(7) 0.883(6) 0.03(2) Uiso 1 1 d .
H13 H 0.099(9) 0.276(7) 0.823(7) 0.05(3) Uiso 1 1 d .
H7 H 0.325(10) 0.287(9) 1.021(9) 0.07(3) Uiso 1 1 d .
H10 H 0.171(9) 0.231(8) 0.644(7) 0.04(2) Uiso 1 1 d .
H3 H 0.393(9) 0.130(8) 0.693(8) 0.06(3) 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'
N N 0.0061 0.0033 '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
C5 Er1 C2 104.5(4) . .
C5 Er1 O1 79.2(3) . .
C2 Er1 O1 128.3(3) . .
C5 Er1 N1 142.8(4) . .
C2 Er1 N1 70.0(4) . .
O1 Er1 N1 77.1(3) . .
C5 Er1 B3 73.7(4) . .
C2 Er1 B3 36.9(4) . .
O1 Er1 B3 102.3(3) . .
N1 Er1 B3 83.8(4) . .
C5 Er1 B4 37.5(4) . .
C2 Er1 B4 73.1(4) . .
O1 Er1 B4 83.3(3) . .
N1 Er1 B4 111.0(4) . .
B3 Er1 B4 37.7(4) . .
C5 Er1 B6 36.1(4) . .
C2 Er1 B6 97.1(4) . .
O1 Er1 B6 110.7(4) . .
N1 Er1 B6 166.9(4) . .
B3 Er1 B6 84.1(4) . .
B4 Er1 B6 61.0(4) . .
C5 Er1 B7 102.4(4) . 2_667
C2 Er1 B7 138.5(4) . 2_667
O1 Er1 B7 87.4(3) . 2_667
N1 Er1 B7 104.7(4) . 2_667
B3 Er1 B7 168.4(4) . 2_667
B4 Er1 B7 139.9(5) . 2_667
B6 Er1 B7 86.6(4) . 2_667
C5 Er1 B8 97.9(4) . .
C2 Er1 B8 34.8(4) . .
O1 Er1 B8 161.9(4) . .
N1 Er1 B8 95.9(4) . .
B3 Er1 B8 60.0(4) . .
B4 Er1 B8 83.7(4) . .
B6 Er1 B8 73.4(4) . .
B7 Er1 B8 110.7(4) 2_667 .
C5 Er1 B7 69.8(4) . .
C2 Er1 B7 69.5(4) . .
O1 Er1 B7 147.9(4) . .
N1 Er1 B7 133.7(4) . .
B3 Er1 B7 77.1(4) . .
B4 Er1 B7 77.2(4) . .
B6 Er1 B7 37.3(4) . .
B7 Er1 B7 91.3(4) 2_667 .
B8 Er1 B7 38.2(5) . .
C5 Er1 B6 127.0(4) . 2_667
C2 Er1 B6 104.2(4) . 2_667
O1 Er1 B6 114.1(3) . 2_667
N1 Er1 B6 89.0(3) . 2_667
B3 Er1 B6 140.2(4) . 2_667
B4 Er1 B6 156.5(4) . 2_667
B6 Er1 B6 96.9(4) . 2_667
B7 Er1 B6 34.7(4) 2_667 2_667
B8 Er1 B6 82.1(4) . 2_667
B7 Er1 B6 80.1(4) . 2_667
C5 Er1 Er1 84.6(3) . 2_667
C2 Er1 Er1 106.4(3) . 2_667
O1 Er1 Er1 125.15(19) . 2_667
N1 Er1 Er1 132.6(2) . 2_667
B3 Er1 Er1 122.6(3) . 2_667
B4 Er1 Er1 112.7(3) . 2_667
B6 Er1 Er1 52.2(3) . 2_667
B7 Er1 Er1 45.8(3) 2_667 2_667
B8 Er1 Er1 71.8(3) . 2_667
B7 Er1 Er1 45.5(3) . 2_667
B6 Er1 Er1 44.8(2) 2_667 2_667
C6 N1 C7 108.8(12) . .
C6 N1 C4 109.9(11) . .
C7 N1 C4 110.1(11) . .
C6 N1 Er1 111.8(8) . .
C7 N1 Er1 112.2(8) . .
C4 N1 Er1 104.0(7) . .
C3 C2 B8 121.1(10) . .
C3 C2 B9 119.2(10) . .
B8 C2 B9 69.0(9) . .
C3 C2 B3 120.8(10) . .
B8 C2 B3 115.9(10) . .
B9 C2 B3 67.8(9) . .
C3 C2 Er1 117.7(8) . .
B8 C2 Er1 85.6(6) . .
B9 C2 Er1 123.0(8) . .
B3 C2 Er1 80.6(6) . .
C5 B6 B7 122.5(9) . .
C5 B6 B12 107.2(9) . .
B7 B6 B12 62.1(8) . .
C5 B6 B11 56.2(7) . .
B7 B6 B11 108.3(9) . .
B12 B6 B11 55.8(7) . .
C5 B6 Er1 60.0(5) . .
B7 B6 Er1 72.3(6) . .
B12 B6 Er1 111.9(7) . .
B11 B6 Er1 100.3(6) . .
C5 B6 Er1 133.0(7) . 2_667
B7 B6 Er1 62.8(6) . 2_667
B12 B6 Er1 113.4(7) . 2_667
B11 B6 Er1 169.2(8) . 2_667
Er1 B6 Er1 83.1(4) . 2_667
C4 C3 C2 112.9(10) . .
N1 C4 C3 111.8(10) . .
C11 O1 C14 104.0(10) . .
C11 O1 Er1 126.6(8) . .
C14 O1 Er1 125.0(8) . .
C12 C11 O1 111.1(12) . .
C11 C12 C13 106.4(12) . .
C14 C13 C12 104.7(12) . .
C13 C14 O1 110.4(12) . .
C21 O2 C24 105.0(14) . .
C21 O2 Na1 120.6(12) . .
C24 O2 Na1 125.2(11) . .
C22 C21 O2 110.1(15) . .
C21 C22 C23 104.8(14) . .
C24 C23 C22 107.7(13) . .
C23 C24 O2 109.2(15) . .
C34 O3 C31 106.5(12) . .
C34 O3 Na1 126.5(13) . .
C31 O3 Na1 119.5(10) . .
O3 C31 C32 107.1(11) . .
C33 C32 C31 106.5(12) . .
C34 C33 C32 104.7(12) . .
O3 C34 C33 111.0(13) . .
C41 O4 C44 106.9(12) . .
C41 O4 Na1 131.1(10) . .
C44 O4 Na1 121.6(9) . .
O4 C41 C42 110.6(13) . .
C43 C42 C41 104.8(12) . .
C42 C43 C44 105.4(11) . .
O4 C44 C43 110.9(12) . .
B6 B7 B8 133.8(10) . .
B6 B7 B13 112.5(10) . .
B8 B7 B13 60.1(8) . .
B6 B7 B12 60.2(8) . .
B8 B7 B12 112.6(9) . .
B13 B7 B12 57.3(8) . .
B6 B7 Er1 82.6(7) . 2_667
B8 B7 Er1 120.2(8) . 2_667
B13 B7 Er1 159.3(8) . 2_667
B12 B7 Er1 127.2(9) . 2_667
B6 B7 Er1 70.3(6) . .
B8 B7 Er1 70.7(6) . .
B13 B7 Er1 109.4(8) . .
B12 B7 Er1 109.4(7) . .
Er1 B7 Er1 88.7(4) 2_667 .
C2 B8 B7 121.2(9) . .
C2 B8 B9 56.5(8) . .
B7 B8 B9 106.9(10) . .
C2 B8 B13 107.6(10) . .
B7 B8 B13 60.5(8) . .
B9 B8 B13 56.3(8) . .
C2 B8 Er1 59.7(6) . .
B7 B8 Er1 71.0(6) . .
B9 B8 Er1 99.4(7) . .
B13 B8 Er1 109.9(7) . .
C2 B3 B4 129.5(10) . .
C2 B3 B9 56.0(8) . .
B4 B3 B9 121.3(10) . .
C2 B3 B10 106.1(9) . .
B4 B3 B10 63.8(7) . .
B9 B3 B10 60.5(8) . .
C2 B3 Er1 62.4(5) . .
B4 B3 Er1 71.6(6) . .
B9 B3 Er1 103.2(7) . .
B10 B3 Er1 102.4(6) . .
C5 B4 B3 128.1(10) . .
C5 B4 B11 56.1(7) . .
B3 B4 B11 122.0(10) . .
C5 B4 B10 105.7(9) . .
B3 B4 B10 65.1(8) . .
B11 B4 B10 60.4(7) . .
C5 B4 Er1 61.6(5) . .
B3 B4 Er1 70.7(6) . .
B11 B4 Er1 102.9(7) . .
B10 B4 Er1 102.6(6) . .
C5 B4 Na1 118.0(7) . .
B3 B4 Na1 106.7(7) . .
B11 B4 Na1 72.6(6) . .
B10 B4 Na1 70.5(5) . .
Er1 B4 Na1 172.9(5) . .
B6 C5 B4 114.4(8) . .
B6 C5 B11 69.3(8) . .
B4 C5 B11 68.0(8) . .
B6 C5 Er1 83.9(6) . .
B4 C5 Er1 80.9(6) . .
B11 C5 Er1 123.7(7) . .
C5 B11 B12 110.0(9) . .
C5 B11 B4 55.9(7) . .
B12 B11 B4 111.8(9) . .
C5 B11 B6 54.5(7) . .
B12 B11 B6 60.5(7) . .
B4 B11 B6 95.6(8) . .
C5 B11 B10 108.2(8) . .
B12 B11 B10 61.5(8) . .
B4 B11 B10 63.5(7) . .
B6 B11 B10 101.2(8) . .
C5 B11 Na1 116.3(8) . .
B12 B11 Na1 120.9(8) . .
B4 B11 Na1 70.6(6) . .
B6 B11 Na1 165.9(8) . .
B10 B11 Na1 70.3(6) . .
B11 B12 B13 123.1(10) . .
B11 B12 B6 63.7(8) . .
B13 B12 B6 113.8(9) . .
B11 B12 B7 111.2(9) . .
B13 B12 B7 61.1(8) . .
B6 B12 B7 57.7(7) . .
B11 B12 B10 64.9(8) . .
B13 B12 B10 61.8(8) . .
B6 B12 B10 105.5(9) . .
B7 B12 B10 99.1(9) . .
B9 B13 B12 123.3(11) . .
B9 B13 B8 61.5(9) . .
B12 B13 B8 115.9(9) . .
B9 B13 B7 110.2(10) . .
B12 B13 B7 61.6(8) . .
B8 B13 B7 59.4(8) . .
B9 B13 B10 65.0(9) . .
B12 B13 B10 62.1(8) . .
B8 B13 B10 105.8(10) . .
B7 B13 B10 99.6(9) . .
C2 B9 B13 111.2(10) . .
C2 B9 B3 56.2(7) . .
B13 B9 B3 113.2(10) . .
C2 B9 B8 54.5(8) . .
B13 B9 B8 62.2(9) . .
B3 B9 B8 97.1(9) . .
C2 B9 B10 109.9(9) . .
B13 B9 B10 61.4(8) . .
B3 B9 B10 65.0(7) . .
B8 B9 B10 103.8(9) . .
B13 B10 B12 56.1(7) . .
B13 B10 B11 107.0(9) . .
B12 B10 B11 53.6(7) . .
B13 B10 B9 53.6(8) . .
B12 B10 B9 106.9(9) . .
B11 B10 B9 140.7(9) . .
B13 B10 B4 124.2(9) . .
B12 B10 B4 99.5(8) . .
B11 B10 B4 56.1(7) . .
B9 B10 B4 103.3(9) . .
B13 B10 B3 98.4(9) . .
B12 B10 B3 123.9(9) . .
B11 B10 B3 104.7(8) . .
B9 B10 B3 54.5(7) . .
B4 B10 B3 51.0(6) . .
B13 B10 Na1 163.0(9) . .
B12 B10 Na1 115.3(7) . .
B11 B10 Na1 71.2(6) . .
B9 B10 Na1 137.8(8) . .
B4 B10 Na1 69.5(5) . .
B3 B10 Na1 98.3(6) . .
O4 Na1 O3 102.2(4) . .
O4 Na1 O2 100.6(5) . .
O3 Na1 O2 93.5(5) . .
O4 Na1 B4 138.5(4) . .
O3 Na1 B4 105.7(4) . .
O2 Na1 B4 107.7(4) . .
O4 Na1 B10 103.9(4) . .
O3 Na1 B10 103.2(4) . .
O2 Na1 B10 146.5(5) . .
B4 Na1 B10 40.0(4) . .
O4 Na1 B11 103.9(4) . .
O3 Na1 B11 138.1(4) . .
O2 Na1 B11 113.1(5) . .
B4 Na1 B11 36.9(4) . .
B10 Na1 B11 38.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 C5 2.360(10) .
Er1 C2 2.370(10) .
Er1 O1 2.564(7) .
Er1 N1 2.600(9) .
Er1 B3 2.637(13) .
Er1 B4 2.651(13) .
Er1 B6 2.711(13) .
Er1 B7 2.726(13) 2_667
Er1 B8 2.737(14) .
Er1 B7 2.743(13) .
Er1 B6 3.041(14) 2_667
Er1 Er1 3.8220(9) 2_667
N1 C6 1.440(17) .
N1 C7 1.480(17) .
N1 C4 1.490(17) .
C2 C3 1.514(16) .
C2 B8 1.565(19) .
C2 B9 1.603(19) .
C2 B3 1.606(17) .
B6 C5 1.605(17) .
B6 B7 1.74(2) .
B6 B12 1.790(17) .
B6 B11 1.844(19) .
B6 Er1 3.041(14) 2_667
C3 C4 1.505(19) .
O1 C11 1.388(13) .
O1 C14 1.407(12) .
C11 C12 1.324(16) .
C12 C13 1.47(2) .
C13 C14 1.324(16) .
O2 C21 1.377(14) .
O2 C24 1.379(15) .
O2 Na1 2.325(11) .
C21 C22 1.317(17) .
C22 C23 1.45(3) .
C23 C24 1.308(19) .
O3 C34 1.377(13) .
O3 C31 1.396(14) .
O3 Na1 2.298(11) .
C31 C32 1.459(16) .
C32 C33 1.45(2) .
C33 C34 1.423(17) .
O4 C41 1.366(14) .
O4 C44 1.379(13) .
O4 Na1 2.274(10) .
C41 C42 1.462(16) .
C42 C43 1.44(2) .
C43 C44 1.449(16) .
B7 B8 1.79(2) .
B7 B13 1.816(19) .
B7 B12 1.824(19) .
B7 Er1 2.726(13) 2_667
B8 B9 1.796(19) .
B8 B13 1.81(2) .
B3 B4 1.708(18) .
B3 B9 1.79(2) .
B3 B10 1.99(2) .
B4 C5 1.634(17) .
B4 B11 1.829(19) .
B4 B10 1.971(18) .
B4 Na1 2.875(13) .
C5 B11 1.637(16) .
B11 B12 1.70(2) .
B11 B10 1.915(19) .
B11 Na1 2.908(14) .
B12 B13 1.74(2) .
B12 B10 1.86(2) .
B13 B9 1.70(2) .
B13 B10 1.854(19) .
B9 B10 1.92(2) .
B10 Na1 2.893(14) .
