#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178658 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/69/4076930.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_4076930
loop_
_publ_author_name
'Zi, Guofu'
'Li, Hung-Wing'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, Structural Characterization, and Reactivity of
 Lanthanacarboranes Incorporating “Carbons-Adjacent”nido-
 andarachno-Carborane Anions of the C2B10System
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3464
_journal_paper_doi               10.1021/om020299p
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C56 H108 B20 Gd Li5 O9'
_chemical_formula_weight         1333.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.540(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.7751(9)
_cell_length_b                   24.9675(19)
_cell_length_c                   13.3708(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3837.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1398
_diffrn_reflns_av_sigmaI/netI    0.2030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6812
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.145
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.858(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         9152
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0961
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2231
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                5550
_reflns_number_total             9152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020299p.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4076930
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
Gd1 Gd 0.78860(2) 0.13214(3) 0.635393(17) 0.04711(7) Uani 1 1 d .
Li1 Li 0.9858(11) 0.0112(7) 0.4240(13) 0.125(6) Uani 1 1 d .
Li2 Li 1.2746(7) 0.1334(7) 0.6344(6) 0.055(2) Uani 1 1 d .
Li3 Li 0.9521(8) 0.1904(4) 0.8165(9) 0.067(4) Uani 1 1 d .
Li4 Li 1.5408(12) -0.0281(5) 0.6998(11) 0.102(5) Uani 1 1 d .
Li5 Li 0.6158(8) 0.0456(3) 0.9139(5) 0.033(2) Uani 1 1 d .
C1 C 0.9325(6) 0.0553(2) 0.7000(4) 0.063(2) Uani 1 1 d .
C2 C 0.8132(4) 0.0312(2) 0.6585(4) 0.057(2) Uani 1 1 d .
B3 B 0.6948(4) 0.0463(3) 0.6955(5) 0.052(2) Uani 1 1 d .
H3 H 0.6583 0.0740 0.6329 0.062 Uiso 1 1 calc R
B4 B 0.6990(5) 0.0889(2) 0.8060(4) 0.0332(18) Uani 1 1 d .
H4 H 0.6526 0.1249 0.7710 0.040 Uiso 1 1 calc R
B5 B 0.8518(5) 0.1178(2) 0.8511(5) 0.054(3) Uani 1 1 d .
H5 H 0.8582 0.1576 0.8870 0.064 Uiso 1 1 calc R
B6 B 0.9608(8) 0.1031(3) 0.7883(7) 0.085(3) Uani 1 1 d .
H6 H 1.0100 0.1280 0.7445 0.101 Uiso 1 1 calc R
B7 B 0.7870(6) -0.0086(4) 0.7406(6) 0.086(3) Uani 1 1 d .
H7 H 0.8050 -0.0498 0.7191 0.103 Uiso 1 1 calc R
B8 B 0.7145(7) 0.0195(3) 0.8221(5) 0.053(2) Uani 1 1 d .
H8 H 0.6456 -0.0040 0.8454 0.063 Uiso 1 1 calc R
B9 B 0.8017(7) 0.0626(3) 0.9110(5) 0.066(3) Uani 1 1 d .
H9 H 0.7845 0.0664 0.9883 0.079 Uiso 1 1 calc R
B10 B 0.9463(8) 0.0673(3) 0.9042(5) 0.071(3) Uani 1 1 d .
H10 H 1.0121 0.0713 0.9761 0.085 Uiso 1 1 calc R
B11 B 0.9864(6) 0.0298(3) 0.8081(6) 0.067(3) Uani 1 1 d .
H11 H 1.0522 -0.0011 0.8048 0.081 Uiso 1 1 calc R
B12 B 0.8623(6) 0.0043(3) 0.8659(6) 0.059(3) Uani 1 1 d .
H12 H 0.8867 -0.0342 0.9046 0.070 Uiso 1 1 calc R
B23 B 0.6404(6) 0.2155(3) 0.6441(7) 0.092(3) Uani 1 1 d .
H23 H 0.5805 0.2019 0.6915 0.110 Uiso 1 1 calc R
B24 B 0.7839(7) 0.2361(3) 0.7061(5) 0.053(2) Uani 1 1 d .
H24 H 0.7643 0.2179 0.7753 0.064 Uiso 1 1 calc R
B25 B 0.9047(6) 0.2286(2) 0.6499(5) 0.050(2) Uani 1 1 d .
H25 H 0.9874 0.2066 0.6705 0.061 Uiso 1 1 calc R
B26 B 0.8674(6) 0.2047(3) 0.5259(5) 0.055(2) Uani 1 1 d .
H26 H 0.9416 0.1832 0.5071 0.066 Uiso 1 1 calc R
B27 B 0.6073(7) 0.2579(3) 0.5329(6) 0.075(3) Uani 1 1 d .
H27 H 0.5314 0.2705 0.4741 0.090 Uiso 1 1 calc R
B28 B 0.6812(7) 0.2830(3) 0.6372(6) 0.077(3) Uani 1 1 d .
H28 H 0.6340 0.3129 0.6730 0.093 Uiso 1 1 calc R
B29 B 0.8321(6) 0.2935(3) 0.6497(6) 0.079(3) Uani 1 1 d .
H29 H 0.8753 0.3274 0.6950 0.095 Uiso 1 1 calc R
B30 B 0.8735(9) 0.2743(3) 0.5317(6) 0.098(3) Uani 1 1 d .
H30 H 0.9393 0.2978 0.5036 0.118 Uiso 1 1 calc R
B31 B 0.7684(8) 0.2481(3) 0.4437(6) 0.071(3) Uani 1 1 d .
H31 H 0.7283 0.2566 0.3630 0.085 Uiso 1 1 calc R
B32 B 0.7345(7) 0.2986(3) 0.5247(5) 0.070(3) Uani 1 1 d .
H32 H 0.7085 0.3352 0.4797 0.084 Uiso 1 1 calc R
C13 C 1.0117(5) 0.0577(3) 0.6148(4) 0.066(2) Uani 1 1 d .
H13A H 0.9858 0.0874 0.5687 0.079 Uiso 1 1 calc R
H13B H 1.0919 0.0646 0.6489 0.079 Uiso 1 1 calc R
C14 C 1.0069(5) 0.0082(2) 0.5543(4) 0.054(2) Uani 1 1 d .
C15 C 1.1065(6) -0.0176(3) 0.5319(5) 0.089(3) Uani 1 1 d .
H15 H 1.1801 -0.0033 0.5566 0.107 Uiso 1 1 calc R
C16 C 1.0934(6) -0.0650(2) 0.4718(5) 0.079(2) Uani 1 1 d .
H16 H 1.1569 -0.0830 0.4569 0.095 Uiso 1 1 calc R
C17 C 0.9776(6) -0.0832(3) 0.4360(5) 0.076(3) Uani 1 1 d .
H17 H 0.9672 -0.1131 0.3935 0.092 Uiso 1 1 calc R
C18 C 0.8777(7) -0.0604(3) 0.4586(5) 0.081(3) Uani 1 1 d .
H18 H 0.8039 -0.0745 0.4334 0.097 Uiso 1 1 calc R
C19 C 0.8947(5) -0.0172(2) 0.5187(4) 0.063(2) Uani 1 1 d .
C20 C 0.7897(6) 0.0102(2) 0.5439(4) 0.059(2) Uani 1 1 d .
H20A H 0.7250 -0.0147 0.5328 0.071 Uiso 1 1 calc R
H20B H 0.7676 0.0403 0.4977 0.071 Uiso 1 1 calc R
C21 C 0.7384(5) 0.1898(2) 0.4710(4) 0.053(2) Uani 1 1 d .
C22 C 0.6322(5) 0.1945(3) 0.5215(5) 0.067(2) Uani 1 1 d .
C23 C 0.7217(5) 0.1490(2) 0.3807(4) 0.064(3) Uani 1 1 d .
H23A H 0.7715 0.1592 0.3350 0.076 Uiso 1 1 calc R
H23B H 0.7464 0.1139 0.4081 0.076 Uiso 1 1 calc R
C24 C 0.5977(5) 0.1451(2) 0.3197(4) 0.065(2) Uani 1 1 d .
C25 C 0.5777(6) 0.1315(4) 0.2127(5) 0.111(3) Uani 1 1 d .
H25A H 0.6377 0.1252 0.1790 0.133 Uiso 1 1 calc R
C26 C 0.4575(6) 0.1285(5) 0.1630(5) 0.124(3) Uani 1 1 d .
H26A H 0.4397 0.1176 0.0949 0.148 Uiso 1 1 calc R
C27 C 0.3709(6) 0.1399(4) 0.2057(6) 0.127(3) Uani 1 1 d .
H27A H 0.2967 0.1448 0.1653 0.152 Uiso 1 1 calc R
C28 C 0.3900(6) 0.1451(3) 0.3153(5) 0.102(3) Uani 1 1 d .
H28A H 0.3275 0.1482 0.3470 0.122 Uiso 1 1 calc R
C29 C 0.5059(6) 0.1452(4) 0.3741(5) 0.114(4) Uani 1 1 d .
C30 C 0.5354(5) 0.1530(3) 0.4867(4) 0.071(3) Uani 1 1 d .
H30A H 0.5599 0.1190 0.5195 0.085 Uiso 1 1 calc R
H30B H 0.4663 0.1644 0.5091 0.085 Uiso 1 1 calc R
O3 O 1.0580(10) 0.10164(15) 0.3517(4) 0.289(5) Uani 1 1 d DU
C31 C 1.0230(10) 0.0551(2) 0.2917(4) 0.218(6) Uani 1 1 d DU
H31A H 0.9723 0.0333 0.3232 0.261 Uiso 1 1 calc R
H31B H 1.0906 0.0339 0.2867 0.261 Uiso 1 1 calc R
C32 C 0.9596(5) 0.07284(17) 0.1864(3) 0.0656(19) Uani 1 1 d DU
H32A H 0.9924 0.0551 0.1346 0.079 Uiso 1 1 calc R
H32B H 0.8781 0.0630 0.1755 0.079 Uiso 1 1 calc R
C33 C 0.9691(6) 0.12402(18) 0.1786(3) 0.095(2) Uani 1 1 d DU
H33A H 0.8925 0.1403 0.1632 0.114 Uiso 1 1 calc R
H33B H 1.0076 0.1324 0.1233 0.114 Uiso 1 1 calc R
C34 C 1.0407(6) 0.14632(18) 0.2807(3) 0.112(2) Uani 1 1 d DU
H34A H 1.1148 0.1601 0.2717 0.134 Uiso 1 1 calc R
H34B H 0.9987 0.1750 0.3058 0.134 Uiso 1 1 calc R
O4 O 1.4068(4) 0.01472(15) 0.7336(3) 0.1011(15) Uani 1 1 d DU
C41 C 1.3783(5) 0.06973(19) 0.7120(3) 0.1113(18) Uani 1 1 d DU
H41A H 1.3089 0.0728 0.6579 0.134 Uiso 1 1 calc R
H41B H 1.4417 0.0881 0.6906 0.134 Uiso 1 1 calc R
C42 C 1.3574(7) 0.0939(2) 0.8123(4) 0.175(3) Uani 1 1 d DU
H42A H 1.4094 0.1240 0.8328 0.210 Uiso 1 1 calc R
H42B H 1.2780 0.1066 0.8023 0.210 Uiso 1 1 calc R
C43 C 1.3768(8) 0.0567(2) 0.8840(4) 0.195(3) Uani 1 1 d DU
H43A H 1.3169 0.0576 0.9235 0.234 Uiso 1 1 calc R
H43B H 1.4517 0.0623 0.9300 0.234 Uiso 1 1 calc R
C44 C 1.3750(6) 0.0028(2) 0.8284(4) 0.133(2) Uani 1 1 d DU
H44A H 1.4301 -0.0219 0.8686 0.160 Uiso 1 1 calc R
H44B H 1.2980 -0.0130 0.8162 0.160 Uiso 1 1 calc R
O5 O 0.4675(3) 0.40110(16) 0.2393(4) 0.1118(19) Uani 1 1 d DU
C51 C 0.5624(4) 0.36390(17) 0.2663(7) 0.157(3) Uani 1 1 d DU
H51A H 0.6157 0.3692 0.2211 0.189 Uiso 1 1 calc R
H51B H 0.6044 0.3710 0.3358 0.189 Uiso 1 1 calc R
C52 C 0.5265(5) 0.31367(19) 0.2596(10) 0.232(5) Uani 1 1 d DU
H52A H 0.5398 0.2973 0.3270 0.278 Uiso 1 1 calc R
H52B H 0.5673 0.2930 0.2170 0.278 Uiso 1 1 calc R
C53 C 0.3965(5) 0.31605(19) 0.2115(8) 0.214(5) Uani 1 1 d DU
H53A H 0.3758 0.2909 0.1552 0.257 Uiso 1 1 calc R
H53B H 0.3504 0.3085 0.2618 0.257 Uiso 1 1 calc R
C54 C 0.3817(5) 0.36609(18) 0.1787(6) 0.141(3) Uani 1 1 d DU
H54A H 0.3044 0.3781 0.1824 0.169 Uiso 1 1 calc R
H54B H 0.3879 0.3677 0.1076 0.169 Uiso 1 1 calc R
O6 O 0.8064(3) -0.02381(14) 1.1370(3) 0.0989(16) Uani 1 1 d DU
C61 C 0.7059(4) 0.0071(2) 1.1427(9) 0.331(5) Uani 1 1 d DU
H61A H 0.7218 0.0277 1.2058 0.397 Uiso 1 1 calc R
H61B H 0.6902 0.0322 1.0860 0.397 Uiso 1 1 calc R
C62 C 0.6119(4) -0.0230(2) 1.1399(7) 0.195(3) Uani 1 1 d DU
H62A H 0.5425 -0.0056 1.1014 0.234 Uiso 1 1 calc R
H62B H 0.6015 -0.0308 1.2084 0.234 Uiso 1 1 calc R
C63 C 0.6386(4) -0.0740(3) 1.0860(8) 0.220(4) Uani 1 1 d DU
H63A H 0.6152 -0.1056 1.1187 0.264 Uiso 1 1 calc R
H63B H 0.5990 -0.0738 1.0144 0.264 Uiso 1 1 calc R
C64 C 0.7511(4) -0.0726(2) 1.0957(7) 0.163(3) Uani 1 1 d DU
H64A H 0.7684 -0.0786 1.0289 0.195 Uiso 1 1 calc R
H64B H 0.7851 -0.1020 1.1396 0.195 Uiso 1 1 calc R
O7 O 1.4879(4) -0.04606(15) 0.5518(3) 0.1073(18) Uani 1 1 d DU
C71 C 1.5289(6) -0.09169(19) 0.4977(3) 0.100(2) Uani 1 1 d DU
H71A H 1.6112 -0.0982 0.5242 0.120 Uiso 1 1 calc R
H71B H 1.4859 -0.1240 0.5053 0.120 Uiso 1 1 calc R
C72 C 1.5081(6) -0.0757(2) 0.3955(3) 0.111(2) Uani 1 1 d DU
H72A H 1.5791 -0.0620 0.3795 0.133 Uiso 1 1 calc R
H72B H 1.4821 -0.1061 0.3511 0.133 Uiso 1 1 calc R
C73 C 1.4232(7) -0.0362(3) 0.3795(4) 0.285(3) Uani 1 1 d DU
H73A H 1.3478 -0.0522 0.3521 0.342 Uiso 1 1 calc R
H73B H 1.4392 -0.0106 0.3298 0.342 Uiso 1 1 calc R
C74 C 1.4208(7) -0.0098(2) 0.4713(4) 0.165(3) Uani 1 1 d DU
H74A H 1.3416 -0.0054 0.4797 0.198 Uiso 1 1 calc R
H74B H 1.4575 0.0251 0.4737 0.198 Uiso 1 1 calc R
O8 O 1.0748(3) -0.02556(16) 0.1073(3) 0.1044(16) Uani 1 1 d DU
C81 C 1.1040(5) -0.0768(2) 0.1663(5) 0.218(2) Uani 1 1 d DU
H81A H 1.1278 -0.0696 0.2391 0.261 Uiso 1 1 calc R
H81B H 1.0374 -0.1007 0.1546 0.261 Uiso 1 1 calc R
C82 C 1.1956(5) -0.0994(2) 0.1292(6) 0.232(3) Uani 1 1 d DU
H82A H 1.2518 -0.1150 0.1855 0.279 Uiso 1 1 calc R
H82B H 1.1659 -0.1276 0.0808 0.279 Uiso 1 1 calc R
C83 C 1.2496(5) -0.0604(2) 0.0812(7) 0.196(3) Uani 1 1 d DU
H83A H 1.2573 -0.0732 0.0145 0.235 Uiso 1 1 calc R
H83B H 1.3269 -0.0532 0.1218 0.235 Uiso 1 1 calc R
C84 C 1.1839(4) -0.0132(2) 0.0697(5) 0.143(2) Uani 1 1 d DU
H84A H 1.1646 -0.0024 -0.0017 0.171 Uiso 1 1 calc R
H84B H 1.2272 0.0155 0.1097 0.171 Uiso 1 1 calc R
O9 O 1.0537(5) 0.3038(2) 1.2270(3) 0.269(2) Uani 1 1 d DU
C91 C 1.0130(5) 0.3533(2) 1.1651(4) 0.210(2) Uani 1 1 d DU
H91A H 1.0769 0.3782 1.1683 0.252 Uiso 1 1 calc R
H91B H 0.9820 0.3440 1.0939 0.252 Uiso 1 1 calc R
C92 C 0.9252(5) 0.3763(2) 1.2091(4) 0.302(2) Uani 1 1 d DU
H92A H 0.9396 0.4144 1.2189 0.362 Uiso 1 1 calc R
H92B H 0.8502 0.3717 1.1627 0.362 Uiso 1 1 calc R
C93 C 0.9229(5) 0.3524(2) 1.3035(4) 0.120(2) Uani 1 1 d DU
H93A H 0.8434 0.3445 1.3075 0.144 Uiso 1 1 calc R
H93B H 0.9560 0.3765 1.3592 0.144 Uiso 1 1 calc R
C94 C 0.9884(4) 0.30497(17) 1.3113(3) 0.0632(17) Uani 1 1 d DU
H94A H 0.9372 0.2742 1.3057 0.076 Uiso 1 1 calc R
H94B H 1.0425 0.3035 1.3772 0.076 Uiso 1 1 calc R
O10 O 0.7194(8) -0.21213(19) 0.3900(3) 0.251(3) Uani 1 1 d DU
C101 C 0.7682(5) -0.2128(2) 0.5045(4) 0.144(2) Uani 1 1 d DU
H10A H 0.8117 -0.1804 0.5268 0.173 Uiso 1 1 calc R
H10B H 0.7068 -0.2167 0.5420 0.173 Uiso 1 1 calc R
C102 C 0.8423(4) -0.25838(18) 0.5179(4) 0.0611(17) Uani 1 1 d DU
H10C H 0.9190 -0.2485 0.5084 0.073 Uiso 1 1 calc R
H10D H 0.8503 -0.2727 0.5865 0.073 Uiso 1 1 calc R
C103 C 0.7930(7) -0.2966(2) 0.4457(4) 0.128(3) Uani 1 1 d DU
H10E H 0.7443 -0.3207 0.4748 0.154 Uiso 1 1 calc R
H10F H 0.8536 -0.3175 0.4253 0.154 Uiso 1 1 calc R
C104 C 0.7255(7) -0.2701(2) 0.3596(4) 0.152(3) Uani 1 1 d DU
H10G H 0.6482 -0.2855 0.3415 0.183 Uiso 1 1 calc R
H10H H 0.7617 -0.2733 0.3013 0.183 Uiso 1 1 calc R
O11 O 1.0525(5) 0.2305(2) 0.9296(4) 0.1120(17) Uani 1 1 d U
C111 C 1.0985(9) 0.2798(3) 0.9126(8) 0.145(3) Uani 1 1 d U
H11A H 1.0878 0.3047 0.9654 0.174 Uiso 1 1 calc R
H11B H 1.0574 0.2937 0.8470 0.174 Uiso 1 1 calc R
C112 C 1.2451(10) 0.2746(4) 0.9131(9) 0.168(3) Uani 1 1 d U
H11C H 1.2614 0.2764 0.8452 0.201 Uiso 1 1 calc R
H11D H 1.2926 0.3001 0.9585 0.201 Uiso 1 1 calc R
C113 C 1.2519(10) 0.2235(4) 0.9524(12) 0.196(4) Uani 1 1 d U
H11E H 1.3175 0.2219 1.0104 0.235 Uiso 1 1 calc R
H11F H 1.2680 0.1991 0.9007 0.235 Uiso 1 1 calc R
C114 C 1.1377(8) 0.2021(3) 0.9891(5) 0.113(2) Uani 1 1 d U
H11G H 1.1266 0.1640 0.9769 0.136 Uiso 1 1 calc R
H11H H 1.1427 0.2094 1.0611 0.136 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'
Li Li -0.0003 0.0001 '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'
Gd Gd -0.1653 3.9035 '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 Gd1 C1 34.44(17) . .
C2 Gd1 C21 130.74(18) . .
C1 Gd1 C21 135.27(19) . .
C2 Gd1 B26 134.9(2) . .
C1 Gd1 B26 114.5(2) . .
C21 Gd1 B26 35.33(19) . .
C2 Gd1 C22 134.65(18) . .
C1 Gd1 C22 163.78(18) . .
C21 Gd1 C22 34.6(2) . .
B26 Gd1 C22 63.6(2) . .
C2 Gd1 B23 143.6(2) . .
C1 Gd1 B23 158.4(2) . .
C21 Gd1 B23 65.3(2) . .
B26 Gd1 B23 78.7(2) . .
C22 Gd1 B23 37.0(2) . .
C2 Gd1 B5 75.78(18) . .
C1 Gd1 B5 63.76(17) . .
C21 Gd1 B5 153.41(18) . .
B26 Gd1 B5 127.41(19) . .
C22 Gd1 B5 131.2(2) . .
B23 Gd1 B5 94.7(2) . .
C2 Gd1 B4 65.85(18) . .
C1 Gd1 B4 77.66(17) . .
C21 Gd1 B4 144.58(16) . .
B26 Gd1 B4 157.38(19) . .
C22 Gd1 B4 110.15(18) . .
B23 Gd1 B4 84.6(2) . .
B5 Gd1 B4 38.72(16) . .
C2 Gd1 Li3 109.5(2) . .
C1 Gd1 Li3 80.6(2) . .
C21 Gd1 Li3 113.0(2) . .
B26 Gd1 Li3 82.9(3) . .
C22 Gd1 Li3 114.3(2) . .
B23 Gd1 Li3 84.5(3) . .
B5 Gd1 Li3 44.5(2) . .
B4 Gd1 Li3 80.3(2) . .
C14 Li1 C15 45.6(5) . .
C14 Li1 C19 45.9(5) . .
C15 Li1 C19 78.4(7) . .
C14 Li1 C31 146.2(9) . .
C15 Li1 C31 122.8(7) . .
C19 Li1 C31 158.4(8) . .
C14 Li1 C16 74.3(6) . .
C15 Li1 C16 38.0(4) . .
C19 Li1 C16 82.3(7) . .
C31 Li1 C16 116.2(7) . .
C14 Li1 C18 74.0(7) . .
C15 Li1 C18 84.8(7) . .
C19 Li1 C18 35.3(4) . .
C31 Li1 C18 139.7(8) . .
C16 Li1 C18 66.2(5) . .
C14 Li1 C17 83.4(7) . .
C15 Li1 C17 67.2(6) . .
C19 Li1 C17 63.8(5) . .
C31 Li1 C17 124.6(8) . .
C16 Li1 C17 35.4(3) . .
C18 Li1 C17 34.8(4) . .
C14 Li1 O3 114.9(8) . .
C15 Li1 O3 110.2(6) . .
C19 Li1 O3 143.4(8) . .
C31 Li1 O3 32.2(3) . .
C16 Li1 O3 127.0(6) . .
C18 Li1 O3 164.9(7) . .
C17 Li1 O3 152.7(8) . .
C14 Li1 C13 27.5(4) . .
C15 Li1 C13 63.2(5) . .
C19 Li1 C13 61.4(5) . .
C31 Li1 C13 122.1(7) . .
C16 Li1 C13 98.5(6) . .
C18 Li1 C13 95.5(6) . .
C17 Li1 C13 110.8(7) . .
O3 Li1 C13 89.9(5) . .
C103 Li2 C41 167.5(6) 2_756 .
C103 Li2 C104 35.6(3) 2_756 2_756
C41 Li2 C104 137.2(5) . 2_756
C103 Li2 C42 144.5(7) 2_756 .
C41 Li2 C42 36.8(2) . .
C104 Li2 C42 110.9(4) 2_756 .
O11 Li3 B6 125.9(5) . .
O11 Li3 B25 119.5(5) . .
B6 Li3 B25 104.2(5) . .
O11 Li3 B24 119.3(5) . .
B6 Li3 B24 114.3(5) . .
B25 Li3 B24 42.4(3) . .
O11 Li3 Gd1 177.4(5) . .
B6 Li3 Gd1 56.7(3) . .
B25 Li3 Gd1 58.5(3) . .
B24 Li3 Gd1 58.1(2) . .
O5 Li4 O7 100.2(6) 2_746 .
O5 Li4 O4 105.7(7) 2_746 .
O7 Li4 O4 104.4(6) . .
O5 Li4 B3 138.7(7) 2_746 1_655
O7 Li4 B3 102.0(6) . 1_655
O4 Li4 B3 101.9(5) . 1_655
O5 Li4 B8 104.7(6) 2_746 1_655
O7 Li4 B8 139.3(8) . 1_655
O4 Li4 B8 99.2(6) . 1_655
B3 Li4 B8 40.1(3) 1_655 1_655
O5 Li4 Li5 99.6(6) 2_746 1_655
O7 Li4 Li5 159.7(6) . 1_655
O4 Li4 Li5 66.1(4) . 1_655
B3 Li4 Li5 64.7(4) 1_655 1_655
B8 Li4 Li5 36.0(3) 1_655 1_655
B9 Li5 B4 47.0(3) . .
B9 Li5 C43 160.9(4) . 1_455
B4 Li5 C43 116.1(3) . 1_455
B9 Li5 Li4 99.6(4) . 1_455
B4 Li5 Li4 77.4(4) . 1_455
C43 Li5 Li4 82.0(3) 1_455 1_455
C2 C1 B11 109.3(5) . .
C2 C1 C13 112.6(4) . .
B11 C1 C13 118.6(5) . .
C2 C1 B6 124.9(6) . .
B11 C1 B6 70.2(5) . .
C13 C1 B6 114.5(5) . .
C2 C1 Gd1 71.6(3) . .
B11 C1 Gd1 135.3(4) . .
C13 C1 Gd1 100.0(3) . .
B6 C1 Gd1 73.7(4) . .
C1 C2 B7 107.7(4) . .
C1 C2 C20 116.0(5) . .
B7 C2 C20 116.8(5) . .
C1 C2 B3 125.7(5) . .
B7 C2 B3 67.6(4) . .
C20 C2 B3 112.9(4) . .
C1 C2 Gd1 73.9(3) . .
B7 C2 Gd1 132.8(5) . .
C20 C2 Gd1 102.6(3) . .
B3 C2 Gd1 74.0(3) . .
C2 B3 B7 54.5(4) . .
C2 B3 B8 105.0(4) . .
B7 B3 B8 56.2(4) . .
C2 B3 B4 120.8(4) . .
B7 B3 B4 105.7(5) . .
B8 B3 B4 58.2(4) . .
C2 B3 Li4 119.3(5) . 1_455
B7 B3 Li4 79.5(5) . 1_455
B8 B3 Li4 70.2(4) . 1_455
B4 B3 Li4 107.3(5) . 1_455
B8 B4 B9 60.0(4) . .
B8 B4 B3 60.2(4) . .
B9 B4 B3 108.8(4) . .
B8 B4 B5 105.6(4) . .
B9 B4 B5 56.9(4) . .
B3 B4 B5 109.6(4) . .
B8 B4 Li5 58.7(4) . .
B9 B4 Li5 67.7(4) . .
B3 B4 Li5 108.0(4) . .
B5 B4 Li5 120.1(4) . .
B8 B4 Gd1 114.6(4) . .
B9 B4 Gd1 117.1(4) . .
B3 B4 Gd1 62.0(3) . .
B5 B4 Gd1 68.4(3) . .
Li5 B4 Gd1 169.5(3) . .
B10 B5 B6 64.1(5) . .
B10 B5 B9 59.4(4) . .
B6 B5 B9 114.6(5) . .
B10 B5 B4 109.4(5) . .
B6 B5 B4 121.2(5) . .
B9 B5 B4 57.5(3) . .
B10 B5 Gd1 120.8(4) . .
B6 B5 Gd1 65.8(3) . .
B9 B5 Gd1 121.4(3) . .
B4 B5 Gd1 72.9(2) . .
C1 B6 B5 116.4(6) . .
C1 B6 B10 102.1(5) . .
B5 B6 B10 58.2(5) . .
C1 B6 B11 52.9(4) . .
B5 B6 B11 104.7(6) . .
B10 B6 B11 56.1(4) . .
C1 B6 Li3 144.8(6) . .
B5 B6 Li3 68.9(5) . .
B10 B6 Li3 108.7(6) . .
B11 B6 Li3 162.3(6) . .
C2 B7 B8 113.4(7) . .
C2 B7 B12 114.8(6) . .
B8 B7 B12 61.6(4) . .
C2 B7 B3 57.9(4) . .
B8 B7 B3 62.4(4) . .
B12 B7 B3 109.2(6) . .
B7 B8 B12 61.2(4) . .
B7 B8 B4 112.9(6) . .
B12 B8 B4 108.9(5) . .
B7 B8 B9 113.0(6) . .
B12 B8 B9 61.0(4) . .
B4 B8 B9 60.5(4) . .
B7 B8 B3 61.4(4) . .
B12 B8 B3 108.2(5) . .
B4 B8 B3 61.6(3) . .
B9 B8 B3 110.3(5) . .
B7 B8 Li4 80.9(5) . 1_455
B12 B8 Li4 134.1(5) . 1_455
B4 B8 Li4 109.1(4) . 1_455
B9 B8 Li4 164.7(6) . 1_455
B3 B8 Li4 69.8(4) . 1_455
B10 B9 B5 59.4(4) . .
B10 B9 B8 116.3(6) . .
B5 B9 B8 112.1(5) . .
B10 B9 B4 116.4(5) . .
B5 B9 B4 65.6(4) . .
B8 B9 B4 59.5(4) . .
B10 B9 B12 64.3(4) . .
B5 B9 B12 106.7(5) . .
B8 B9 B12 59.3(4) . .
B4 B9 B12 106.9(5) . .
B10 B9 Li5 172.6(6) . .
B5 B9 Li5 125.7(5) . .
B8 B9 Li5 57.7(4) . .
B4 B9 Li5 65.3(3) . .
B12 B9 Li5 108.4(5) . .
B9 B10 B5 61.1(4) . .
B9 B10 B11 115.6(5) . .
B5 B10 B11 110.1(5) . .
B9 B10 B6 110.6(6) . .
B5 B10 B6 57.7(4) . .
B11 B10 B6 63.0(5) . .
B9 B10 B12 59.3(4) . .
B5 B10 B12 104.3(5) . .
B11 B10 B12 63.7(4) . .
B6 B10 B12 108.7(5) . .
C1 B11 B10 109.8(6) . .
C1 B11 B6 56.9(4) . .
B10 B11 B6 60.9(5) . .
C1 B11 B12 108.3(5) . .
B10 B11 B12 61.5(4) . .
B6 B11 B12 105.7(5) . .
B8 B12 B7 57.2(4) . .
B8 B12 B9 59.7(4) . .
B7 B12 B9 108.5(5) . .
B8 B12 B10 109.7(5) . .
B7 B12 B10 123.1(6) . .
B9 B12 B10 56.4(4) . .
B8 B12 B11 125.9(5) . .
B7 B12 B11 87.0(5) . .
B9 B12 B11 105.3(5) . .
B10 B12 B11 54.8(4) . .
C22 B23 B28 101.7(6) . .
C22 B23 B24 112.6(6) . .
B28 B23 B24 60.5(4) . .
C22 B23 B27 55.1(5) . .
B28 B23 B27 53.6(4) . .
B24 B23 B27 103.2(5) . .
C22 B23 Gd1 68.1(3) . .
B28 B23 Gd1 122.9(5) . .
B24 B23 Gd1 72.0(3) . .
B27 B23 Gd1 116.0(5) . .
B25 B24 B29 62.6(4) . .
B25 B24 B23 122.8(5) . .
B29 B24 B23 113.2(5) . .
B25 B24 B28 111.7(5) . .
B29 B24 B28 59.6(4) . .
B23 B24 B28 58.9(4) . .
B25 B24 Li3 65.7(4) . .
B29 B24 Li3 109.8(5) . .
B23 B24 Li3 134.1(5) . .
B28 B24 Li3 166.6(5) . .
B26 B25 B24 112.8(5) . .
B26 B25 B29 106.4(4) . .
B24 B25 B29 59.0(4) . .
B26 B25 B30 56.7(4) . .
B24 B25 B30 105.1(5) . .
B29 B25 B30 57.8(4) . .
B26 B25 Li3 136.1(5) . .
B24 B25 Li3 71.9(4) . .
B29 B25 Li3 111.8(5) . .
B30 B25 Li3 167.2(5) . .
C21 B26 B25 123.1(6) . .
C21 B26 B30 106.4(5) . .
B25 B26 B30 67.2(4) . .
C21 B26 B31 54.8(4) . .
B25 B26 B31 112.2(5) . .
B30 B26 B31 55.7(4) . .
C21 B26 Gd1 71.1(3) . .
B25 B26 Gd1 75.5(3) . .
B30 B26 Gd1 133.0(5) . .
B31 B26 Gd1 120.0(5) . .
B28 B27 C22 112.8(6) . .
B28 B27 B23 62.0(5) . .
C22 B27 B23 59.5(5) . .
B28 B27 B32 62.6(5) . .
C22 B27 B32 111.6(6) . .
B23 B27 B32 110.0(5) . .
B27 B28 B23 64.5(5) . .
B27 B28 B29 119.0(7) . .
B23 B28 B29 114.7(6) . .
B27 B28 B24 111.8(6) . .
B23 B28 B24 60.6(4) . .
B29 B28 B24 59.7(4) . .
B27 B28 B32 65.0(5) . .
B23 B28 B32 113.7(6) . .
B29 B28 B32 61.2(5) . .
B24 B28 B32 104.7(6) . .
B24 B29 B28 60.7(4) . .
B24 B29 B32 104.6(5) . .
B28 B29 B32 60.1(4) . .
B24 B29 B30 109.2(5) . .
B28 B29 B30 109.5(5) . .
B32 B29 B30 56.9(5) . .
B24 B29 B25 58.4(4) . .
B28 B29 B25 109.1(5) . .
B32 B29 B25 105.4(5) . .
B30 B29 B25 63.5(4) . .
B31 B30 B32 62.9(5) . .
B31 B30 B26 63.5(4) . .
B32 B30 B26 108.6(6) . .
B31 B30 B29 115.1(7) . .
B32 B30 B29 61.6(5) . .
B26 B30 B29 106.6(6) . .
B31 B30 B25 109.4(5) . .
B32 B30 B25 105.2(6) . .
B26 B30 B25 56.0(4) . .
B29 B30 B25 58.7(4) . .
C21 B31 B30 112.1(5) . .
C21 B31 B32 115.5(6) . .
B30 B31 B32 60.9(5) . .
C21 B31 B26 55.9(4) . .
B30 B31 B26 60.8(4) . .
B32 B31 B26 105.1(5) . .
B30 B32 B31 56.2(4) . .
B30 B32 B28 112.2(5) . .
B31 B32 B28 121.7(6) . .
B30 B32 B29 61.5(4) . .
B31 B32 B29 109.4(5) . .
B28 B32 B29 58.7(4) . .
B30 B32 B27 125.3(6) . .
B31 B32 B27 86.4(5) . .
B28 B32 B27 52.4(4) . .
B29 B32 B27 105.6(5) . .
C14 C13 C1 113.3(5) . .
C14 C13 Li1 32.4(4) . .
C1 C13 Li1 132.0(5) . .
C15 C14 C19 117.8(5) . .
C15 C14 C13 124.0(5) . .
C19 C14 C13 118.1(5) . .
C15 C14 Li1 75.5(6) . .
C19 C14 Li1 76.3(6) . .
C13 C14 Li1 120.1(7) . .
C16 C15 C14 120.1(6) . .
C16 C15 Li1 85.2(6) . .
C14 C15 Li1 58.9(6) . .
C15 C16 C17 115.9(6) . .
C15 C16 Li1 56.8(5) . .
C17 C16 Li1 74.9(5) . .
C18 C17 C16 126.1(6) . .
C18 C17 Li1 70.0(5) . .
C16 C17 Li1 69.7(5) . .
C19 C18 C17 115.8(6) . .
C19 C18 Li1 58.3(6) . .
C17 C18 Li1 75.1(6) . .
C18 C19 C14 124.0(6) . .
C18 C19 C20 118.5(6) . .
C14 C19 C20 117.3(5) . .
C18 C19 Li1 86.4(7) . .
C14 C19 Li1 57.8(5) . .
C20 C19 Li1 124.5(6) . .
C19 C20 C2 112.6(4) . .
C22 C21 C23 114.1(5) . .
C22 C21 B31 106.0(5) . .
C23 C21 B31 115.3(5) . .
C22 C21 B26 124.3(5) . .
C23 C21 B26 117.4(5) . .
B31 C21 B26 69.3(4) . .
C22 C21 Gd1 74.2(3) . .
C23 C21 Gd1 105.1(3) . .
B31 C21 Gd1 134.2(4) . .
B26 C21 Gd1 73.6(3) . .
C30 C22 C21 115.6(5) . .
C30 C22 B27 123.3(5) . .
C21 C22 B27 107.1(6) . .
C30 C22 B23 112.5(5) . .
C21 C22 B23 124.1(5) . .
B27 C22 B23 65.4(5) . .
C30 C22 Gd1 99.0(4) . .
C21 C22 Gd1 71.2(3) . .
B27 C22 Gd1 129.9(4) . .
B23 C22 Gd1 74.9(3) . .
C24 C23 C21 113.8(5) . .
C29 C24 C25 121.9(6) . .
C29 C24 C23 118.3(5) . .
C25 C24 C23 118.8(6) . .
C24 C25 C26 114.0(7) . .
C27 C26 C25 125.1(7) . .
C26 C27 C28 120.1(6) . .
C29 C28 C27 118.9(7) . .
C28 C29 C24 117.5(6) . .
C28 C29 C30 123.2(7) . .
C24 C29 C30 118.7(6) . .
C29 C30 C22 113.0(6) . .
C31 O3 C34 106.1(4) . .
C31 O3 Li1 55.7(5) . .
C34 O3 Li1 151.4(7) . .
O3 C31 C32 108.1(4) . .
O3 C31 Li1 92.1(6) . .
C32 C31 Li1 138.6(8) . .
C33 C32 C31 109.4(4) . .
C32 C33 C34 109.0(4) . .
O3 C34 C33 105.9(4) . .
C44 O4 C41 106.5(4) . .
C44 O4 Li4 116.9(5) . .
C41 O4 Li4 128.3(5) . .
O4 C41 C42 106.0(4) . .
O4 C41 Li2 154.2(5) . .
C42 C41 Li2 87.1(4) . .
C43 C42 C41 108.8(5) . .
C43 C42 Li2 156.4(6) . .
C41 C42 Li2 56.1(4) . .
C42 C43 C44 106.5(4) . .
C42 C43 Li5 100.7(6) . 1_655
C44 C43 Li5 83.6(5) . 1_655
O4 C44 C43 105.6(4) . .
C51 O5 C54 99.2(4) . .
C51 O5 Li4 125.8(5) . 2_756
C54 O5 Li4 133.5(5) . 2_756
C52 C51 O5 112.1(4) . .
C51 C52 C53 105.6(4) . .
C54 C53 C52 102.9(5) . .
C53 C54 O5 111.1(5) . .
C61 O6 C64 99.7(4) . .
C62 C61 O6 112.7(5) . .
C61 C62 C63 103.3(6) . .
C64 C63 C62 103.9(5) . .
C63 C64 O6 115.3(5) . .
C71 O7 C74 106.9(4) . .
C71 O7 Li4 126.3(5) . .
C74 O7 Li4 125.6(5) . .
C72 C71 O7 104.6(4) . .
C73 C72 C71 108.7(5) . .
C72 C73 C74 110.6(5) . .
C73 C74 O7 103.8(5) . .
C81 O8 C84 103.5(4) . .
C82 C81 O8 105.3(5) . .
C83 C82 C81 110.2(5) . .
C82 C83 C84 110.0(6) . .
C83 C84 O8 106.4(5) . .
C94 O9 C91 104.1(4) . .
C92 C91 O9 106.1(5) . .
C93 C92 C91 111.1(5) . .
C92 C93 C94 107.9(5) . .
C93 C94 O9 109.0(4) . .
C104 O10 C101 103.4(4) . .
C102 C101 O10 103.0(5) . .
C103 C102 C101 108.0(4) . .
C102 C103 C104 108.7(4) . .
C102 C103 Li2 166.7(5) . 2_746
C104 C103 Li2 83.8(4) . 2_746
C103 C104 O10 106.3(4) . .
C103 C104 Li2 60.6(3) . 2_746
O10 C104 Li2 161.6(5) . 2_746
C114 O11 C111 107.4(7) . .
C114 O11 Li3 115.5(5) . .
C111 O11 Li3 121.0(6) . .
O11 C111 C112 111.1(7) . .
C113 C112 C111 92.6(9) . .
C112 C113 C114 116.0(10) . .
O11 C114 C113 102.1(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 C2 2.549(6) .
Gd1 C1 2.581(6) .
Gd1 C21 2.587(6) .
Gd1 B26 2.622(7) .
Gd1 C22 2.630(6) .
Gd1 B23 2.735(7) .
Gd1 B5 2.841(6) .
Gd1 B4 2.920(6) .
Gd1 Li3 3.108(10) .
Li1 C14 1.708(18) .
Li1 C15 1.930(15) .
Li1 C19 1.962(18) .
Li1 C31 2.204(19) .
Li1 C16 2.299(17) .
Li1 C18 2.301(18) .
Li1 C17 2.366(18) .
Li1 O3 2.666(18) .
Li1 C13 2.758(18) .
Li2 C103 2.112(16) 2_756
Li2 C41 2.132(15) .
Li2 C104 2.410(18) 2_756
Li2 C42 2.564(11) .
Li3 O11 1.979(11) .
Li3 B6 2.217(13) .
Li3 B25 2.376(13) .
Li3 B24 2.477(12) .
Li4 O5 1.957(14) 2_746
Li4 O7 1.992(15) .
Li4 O4 2.037(16) .
Li4 B3 2.605(15) 1_655
Li4 B8 2.611(15) 1_655
Li4 Li5 3.357(16) 1_655
Li5 B9 2.238(12) .
Li5 B4 2.197(10) .
Li5 C43 2.770(13) 1_455
Li5 Li4 3.357(16) 1_455
C1 C2 1.519(8) .
C1 B11 1.581(9) .
C1 C13 1.624(9) .
C1 B6 1.660(10) .
C2 B7 1.561(11) .
C2 C20 1.585(8) .
C2 B3 1.622(8) .
B3 B7 1.771(11) .
B3 B8 1.788(10) .
B3 B4 1.813(9) .
B3 Li4 2.605(15) 1_455
B4 B8 1.752(9) .
B4 B9 1.769(8) .
B4 B5 1.911(8) .
B5 B10 1.728(10) .
B5 B6 1.719(12) .
B5 B9 1.757(10) .
B6 B10 1.830(12) .
B6 B11 1.866(11) .
B7 B8 1.677(12) .
B7 B12 1.747(10) .
B8 B12 1.753(10) .
B8 B9 1.760(10) .
B8 Li4 2.611(15) 1_455
B9 B10 1.728(12) .
B9 B12 1.783(11) .
B10 B11 1.737(12) .
B10 B12 1.868(10) .
B11 B12 1.905(11) .
B23 C22 1.704(12) .
B23 B28 1.758(11) .
B23 B24 1.788(10) .
B23 B27 1.797(12) .
B24 B25 1.757(11) .
B24 B29 1.769(11) .
B24 B28 1.787(10) .
B25 B26 1.726(9) .
B25 B29 1.832(10) .
B25 B30 1.919(9) .
B26 C21 1.581(9) .
B26 B30 1.740(9) .
B26 B31 1.785(10) .
B27 B28 1.603(11) .
B27 C22 1.622(11) .
B27 B32 1.833(12) .
B28 B29 1.769(11) .
B28 B32 1.795(12) .
B29 B32 1.816(10) .
B29 B30 1.814(12) .
B30 B31 1.647(11) .
B30 B32 1.730(13) .
B31 C21 1.560(10) .
B31 B32 1.763(11) .
C13 C14 1.472(8) .
C14 C15 1.424(9) .
C14 C19 1.450(8) .
C15 C16 1.420(9) .
C16 C17 1.419(10) .
C17 C18 1.397(11) .
C18 C19 1.334(8) .
C19 C20 1.515(9) .
C21 C22 1.550(9) .
C21 C23 1.559(8) .
C22 C30 1.536(8) .
C23 C24 1.512(7) .
C24 C29 1.428(10) .
C24 C25 1.440(8) .
C25 C26 1.429(9) .
C26 C27 1.304(11) .
C27 C28 1.439(10) .
C28 C29 1.419(9) .
C29 C30 1.483(8) .
O3 C31 1.422(6) .
O3 C34 1.450(6) .
C31 C32 1.510(6) .
C32 C33 1.289(6) .
C33 C34 1.544(6) .
O4 C44 1.428(7) .
O4 C41 1.429(6) .
C41 C42 1.538(7) .
C42 C43 1.319(7) .
C43 C44 1.535(7) .
C43 Li5 2.770(13) 1_655
O5 C51 1.438(6) .
O5 C54 1.444(6) .
O5 Li4 1.957(14) 2_756
C51 C52 1.320(6) .
C52 C53 1.528(8) .
C53 C54 1.323(7) .
O6 C61 1.429(6) .
O6 C64 1.435(6) .
C61 C62 1.332(7) .
C62 C63 1.528(10) .
C63 C64 1.304(7) .
O7 C71 1.485(6) .
O7 C74 1.493(6) .
C71 C72 1.393(6) .
C72 C73 1.388(9) .
C73 C74 1.399(7) .
O8 C81 1.503(6) .
O8 C84 1.511(7) .
C81 C82 1.400(8) .
C82 C83 1.393(9) .
C83 C84 1.398(7) .
O9 C94 1.495(7) .
O9 C91 1.507(7) .
C91 C92 1.418(8) .
C92 C93 1.402(7) .
C93 C94 1.405(6) .
O10 C104 1.511(7) .
O10 C101 1.514(6) .
C101 C102 1.421(7) .
C102 C103 1.392(7) .
C103 C104 1.412(7) .
C103 Li2 2.112(16) 2_746
C104 Li2 2.410(18) 2_746
O11 C114 1.341(9) .
O11 C111 1.382(10) .
C111 C112 1.729(16) .
C112 C113 1.375(15) .
C113 C114 1.618(16) .
