#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:55:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178588 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/99/4069962.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_4069962
loop_
_publ_author_name
'Sit, Mei-Mei'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Metallacarboranes Incorporating anarachno-η6-C2B9Ligand
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5998
_journal_paper_doi               10.1021/om900537j
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C26 H52 B9 Hf Li O4'
_chemical_formula_weight         711.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 119.478(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.091(2)
_cell_length_b                   10.8444(8)
_cell_length_c                   27.203(2)
_cell_measurement_temperature    123(2)
_cell_volume                     6957.3(9)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_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      143(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.027
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.593386
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         3.887
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11092
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1369P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                7514
_reflns_number_total             11092
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900537j_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        6957.4(9)
_cod_original_sg_symbol_H-M      P2/n
_cod_database_code               4069962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Hf1' Hf 0.23538(2) 0.20095(5) 0.31002(2) 0.05384(19) Uani 1 1 d .
Hf1 Hf 0.246873(16) 0.22362(4) 0.680204(16) 0.03769(17) Uani 1 1 d .
C1 C 0.1669(5) 0.2864(11) 0.6033(4) 0.056(3) Uani 1 1 d .
C3 C 0.1874(4) 0.0671(10) 0.6646(4) 0.051(3) Uani 1 1 d .
H3 H 0.2096 -0.0207 0.6655 0.062 Uiso 1 1 calc R
C11 C 0.1867(6) 0.3221(12) 0.5609(5) 0.068(3) Uani 1 1 d .
C12 C 0.1854(6) 0.4593(12) 0.5500(5) 0.081(4) Uani 1 1 d .
H12A H 0.1990 0.4748 0.5232 0.121 Uiso 1 1 calc R
H12B H 0.2099 0.5022 0.5855 0.121 Uiso 1 1 calc R
H12C H 0.1465 0.4897 0.5341 0.121 Uiso 1 1 calc R
C13 C 0.1534(6) 0.2555(13) 0.5030(5) 0.074(4) Uani 1 1 d .
H13A H 0.1681 0.2815 0.4782 0.111 Uiso 1 1 calc R
H13B H 0.1131 0.2770 0.4856 0.111 Uiso 1 1 calc R
H13C H 0.1578 0.1661 0.5087 0.111 Uiso 1 1 calc R
C14 C 0.2481(6) 0.2730(10) 0.5933(5) 0.060(3) Uani 1 1 d .
C15 C 0.2613(5) 0.1440(12) 0.6042(5) 0.064(3) Uani 1 1 d .
H15A H 0.2394 0.0750 0.5781 0.077 Uiso 1 1 calc R
C16 C 0.3170(7) 0.1343(15) 0.6517(6) 0.081(5) Uani 1 1 d .
H16A H 0.3392 0.0563 0.6665 0.097 Uiso 1 1 calc R
C17 C 0.3370(6) 0.2499(15) 0.6695(6) 0.069(4) Uani 1 1 d .
H17A H 0.3759 0.2719 0.7003 0.083 Uiso 1 1 calc R
C18 C 0.2940(6) 0.3339(13) 0.6345(5) 0.067(3) Uani 1 1 d .
H18A H 0.2991 0.4254 0.6355 0.080 Uiso 1 1 calc R
C1' C 0.3022(7) 0.2621(14) 0.3953(6) 0.076(4) Uani 1 1 d .
C3' C 0.2947(5) 0.0440(12) 0.3375(6) 0.077(4) Uani 1 1 d .
H3' H 0.2688 -0.0418 0.3294 0.092 Uiso 1 1 calc R
C11' C 0.2673(8) 0.2988(17) 0.4257(6) 0.092(5) Uani 1 1 d .
C12' C 0.2667(8) 0.4328(19) 0.4343(8) 0.118(6) Uani 1 1 d .
H12D H 0.2510 0.4750 0.3978 0.177 Uiso 1 1 calc R
H12E H 0.3055 0.4617 0.4592 0.177 Uiso 1 1 calc R
H12F H 0.2432 0.4507 0.4517 0.177 Uiso 1 1 calc R
C13' C 0.2932(12) 0.224(3) 0.4852(7) 0.171(12) Uani 1 1 d .
H13D H 0.2723 0.2467 0.5048 0.256 Uiso 1 1 calc R
H13E H 0.3333 0.2451 0.5089 0.256 Uiso 1 1 calc R
H13F H 0.2895 0.1351 0.4777 0.256 Uiso 1 1 calc R
C14' C 0.2097(7) 0.2480(16) 0.3820(7) 0.077(4) Uani 1 1 d .
C15' C 0.1978(8) 0.1216(18) 0.3705(8) 0.099(6) Uani 1 1 d .
H15B H 0.2140 0.0526 0.3984 0.119 Uiso 1 1 calc R
C16' C 0.1493(7) 0.1149(18) 0.3153(8) 0.094(5) Uani 1 1 d .
H16B H 0.1278 0.0383 0.2964 0.113 Uiso 1 1 calc R
C17' C 0.1342(6) 0.2371(16) 0.2938(7) 0.078(4) Uani 1 1 d .
H17B H 0.1003 0.2614 0.2573 0.094 Uiso 1 1 calc R
C18' C 0.1709(6) 0.3149(17) 0.3341(7) 0.084(5) Uani 1 1 d .
H18B H 0.1667 0.4067 0.3327 0.101 Uiso 1 1 calc R
Li1' Li 0.6099(9) 0.229(2) 0.4457(10) 0.20(3) Uani 1 1 d D
O1' O 0.5809(7) 0.3514(17) 0.3849(8) 0.250(12) Uani 1 1 d D
O2' O 0.5610(8) 0.0808(12) 0.4108(6) 0.166(7) Uani 1 1 d D
O3' O 0.6010(9) 0.282(2) 0.5065(8) 0.245(12) Uani 1 1 d D
O4' O 0.6892(7) 0.2184(19) 0.4735(12) 0.254(13) Uani 1 1 d D
C21' C 0.6027(13) 0.476(2) 0.3937(13) 0.26(2) Uani 1 1 d D
H21A H 0.6402 0.4779 0.3958 0.310 Uiso 1 1 calc R
H21B H 0.6066 0.5105 0.4291 0.310 Uiso 1 1 calc R
C22' C 0.5589(11) 0.549(3) 0.3423(17) 0.35(4) Uani 1 1 d D
H22A H 0.5673 0.5441 0.3109 0.421 Uiso 1 1 calc R
H22B H 0.5590 0.6372 0.3523 0.421 Uiso 1 1 calc R
C23' C 0.5012(9) 0.490(2) 0.3256(14) 0.221(17) Uani 1 1 d D
H23A H 0.4834 0.5257 0.3466 0.265 Uiso 1 1 calc R
H23B H 0.4747 0.4954 0.2845 0.265 Uiso 1 1 calc R
C24' C 0.5212(6) 0.357(2) 0.3442(8) 0.129(8) Uani 1 1 d D
H24A H 0.4993 0.3212 0.3610 0.155 Uiso 1 1 calc R
H24B H 0.5136 0.3075 0.3107 0.155 Uiso 1 1 calc R
C25' C 0.5411(15) 0.039(2) 0.3537(8) 0.32(3) Uani 1 1 d D
H25A H 0.5654 0.0708 0.3388 0.379 Uiso 1 1 calc R
H25B H 0.5015 0.0649 0.3284 0.379 Uiso 1 1 calc R
C26' C 0.5454(15) -0.102(2) 0.3594(11) 0.223(14) Uani 1 1 d DU
H26A H 0.5831 -0.1307 0.3669 0.268 Uiso 1 1 calc R
H26B H 0.5159 -0.1419 0.3246 0.268 Uiso 1 1 calc R
C27' C 0.5362(19) -0.130(2) 0.4096(15) 0.34(3) Uani 1 1 d D
H27A H 0.5646 -0.1899 0.4355 0.414 Uiso 1 1 calc R
H27B H 0.4978 -0.1635 0.3964 0.414 Uiso 1 1 calc R
C28' C 0.5432(8) -0.0052(18) 0.4394(8) 0.138(8) Uani 1 1 d D
H28A H 0.5069 0.0213 0.4365 0.165 Uiso 1 1 calc R
H28B H 0.5722 -0.0114 0.4799 0.165 Uiso 1 1 calc R
C29' C 0.6257(12) 0.278(2) 0.5676(8) 0.155(9) Uani 1 1 d DU
H29A H 0.6673 0.2667 0.5853 0.186 Uiso 1 1 calc R
H29B H 0.6101 0.2061 0.5781 0.186 Uiso 1 1 calc R
C30' C 0.6128(14) 0.397(4) 0.590(2) 0.76(9) Uani 1 1 d DU
H30A H 0.6237 0.4743 0.5783 0.908 Uiso 1 1 calc R
H30B H 0.6237 0.3962 0.6302 0.908 Uiso 1 1 calc R
C31' C 0.5528(13) 0.349(3) 0.5490(10) 0.27(2) Uani 1 1 d D
H31A H 0.5472 0.2660 0.5603 0.328 Uiso 1 1 calc R
H31B H 0.5239 0.4055 0.5487 0.328 Uiso 1 1 calc R
C32' C 0.5487(8) 0.346(2) 0.4909(7) 0.134(7) Uani 1 1 d DU
H32A H 0.5153 0.2982 0.4631 0.161 Uiso 1 1 calc R
H32B H 0.5480 0.4292 0.4760 0.161 Uiso 1 1 calc R
C33' C 0.7352(12) 0.265(6) 0.5266(18) 0.58(7) Uani 1 1 d DU
H33A H 0.7396 0.2157 0.5592 0.702 Uiso 1 1 calc R
H33B H 0.7297 0.3527 0.5325 0.702 Uiso 1 1 calc R
C34' C 0.7857(13) 0.247(3) 0.5162(17) 0.241(18) Uani 1 1 d DU
H34A H 0.7836 0.3042 0.4869 0.289 Uiso 1 1 calc R
H34B H 0.8223 0.2582 0.5513 0.289 Uiso 1 1 calc R
C35' C 0.7775(8) 0.113(3) 0.4959(14) 0.211(14) Uani 1 1 d D
H35A H 0.7930 0.0540 0.5278 0.254 Uiso 1 1 calc R
H35B H 0.7945 0.0972 0.4716 0.254 Uiso 1 1 calc R
C36' C 0.7122(8) 0.110(3) 0.462(2) 0.34(3) Uani 1 1 d D
H36A H 0.6993 0.1049 0.4213 0.405 Uiso 1 1 calc R
H36B H 0.6983 0.0356 0.4728 0.405 Uiso 1 1 calc R
B2 B 0.1416(6) 0.1501(12) 0.6042(6) 0.067(4) Uani 1 1 d D
H2 H 0.1493 0.0959 0.5736 0.080 Uiso 1 1 calc R
B4 B 0.1839(5) 0.1308(11) 0.7169(5) 0.046(3) Uani 1 1 d .
H4 H 0.2053 0.0860 0.7595 0.055 Uiso 1 1 calc R
B5 B 0.1798(5) 0.2939(11) 0.7149(5) 0.044(3) Uani 1 1 d .
H5 H 0.2027 0.3396 0.7573 0.053 Uiso 1 1 calc R
B6 B 0.1736(5) 0.3812(13) 0.6544(4) 0.049(3) Uani 1 1 d .
H6 H 0.1913 0.4770 0.6620 0.059 Uiso 1 1 calc R
B7 B 0.1089(5) 0.3274(12) 0.5939(5) 0.066(4) Uani 1 1 d D
H7 H 0.0790 0.3837 0.5565 0.079 Uiso 1 1 calc R
B8 B 0.0823(6) 0.2056(17) 0.6179(7) 0.083(5) Uani 1 1 d .
H8 H 0.0362 0.1878 0.5887 0.099 Uiso 1 1 calc R
B9 B 0.1210(6) 0.0782(16) 0.6539(6) 0.072(4) Uani 1 1 d .
H9 H 0.0959 -0.0082 0.6474 0.086 Uiso 1 1 calc R
B10 B 0.1161(5) 0.2034(14) 0.6925(5) 0.059(4) Uani 1 1 d .
H10 H 0.0931 0.1946 0.7170 0.070 Uiso 1 1 calc R
B11 B 0.1114(5) 0.3412(16) 0.6598(5) 0.068(4) Uani 1 1 d .
H11 H 0.0861 0.4153 0.6658 0.081 Uiso 1 1 calc R
B2' B 0.3314(8) 0.1213(15) 0.4026(7) 0.090(6) Uani 1 1 d D
H2' H 0.3157 0.0675 0.4274 0.108 Uiso 1 1 calc R
B4' B 0.3135(5) 0.1075(12) 0.2951(7) 0.058(3) Uani 1 1 d .
H4' H 0.3018 0.0653 0.2532 0.069 Uiso 1 1 calc R
B5' B 0.3176(5) 0.2700(13) 0.3000(5) 0.049(3) Uani 1 1 d .
H5' H 0.3029 0.3180 0.2587 0.059 Uiso 1 1 calc R
B6' B 0.3089(5) 0.3552(13) 0.3488(5) 0.053(3) Uani 1 1 d .
H6' H 0.2919 0.4510 0.3362 0.063 Uiso 1 1 calc R
B7' B 0.3652(9) 0.2987(16) 0.4211(8) 0.098(6) Uani 1 1 d D
H7' H 0.3878 0.3531 0.4612 0.118 Uiso 1 1 calc R
B8' B 0.4011(7) 0.1706(19) 0.4056(7) 0.090(5) Uani 1 1 d .
H8' H 0.4445 0.1477 0.4410 0.108 Uiso 1 1 calc R
B9' B 0.3651(7) 0.0501(16) 0.3650(8) 0.080(5) Uani 1 1 d .
H9' H 0.3894 -0.0387 0.3762 0.096 Uiso 1 1 calc R
B10' B 0.3821(6) 0.1762(16) 0.3358(7) 0.074(4) Uani 1 1 d .
H10' H 0.4143 0.1678 0.3215 0.089 Uiso 1 1 calc R
B11' B 0.3810(6) 0.3121(16) 0.3640(7) 0.073(4) Uani 1 1 d .
H11' H 0.4119 0.3841 0.3667 0.088 Uiso 1 1 calc R
Li1 Li 0.9632(8) 0.2606(16) 0.3493(7) 0.057(4) Uani 1 1 d D
O1 O 1.0024(3) 0.1215(8) 0.3403(4) 0.076(2) Uani 1 1 d D
O2 O 0.8943(3) 0.2725(7) 0.2736(4) 0.090(3) Uani 1 1 d D
O3 O 0.9475(6) 0.2458(10) 0.4087(5) 0.118(5) Uani 1 1 d D
O4 O 1.0140(4) 0.3961(8) 0.3672(4) 0.086(3) Uani 1 1 d D
C21 C 1.0534(8) 0.070(2) 0.3851(7) 0.186(13) Uani 1 1 d D
H21C H 1.0504 0.0605 0.4198 0.223 Uiso 1 1 calc R
H21D H 1.0865 0.1225 0.3937 0.223 Uiso 1 1 calc R
C22 C 1.0585(13) -0.0561(16) 0.3626(14) 0.30(3) Uani 1 1 d D
H22C H 1.0455 -0.1212 0.3791 0.359 Uiso 1 1 calc R
H22D H 1.0988 -0.0722 0.3744 0.359 Uiso 1 1 calc R
C23 C 1.0231(11) -0.061(2) 0.2979(14) 0.32(3) Uani 1 1 d D
H23C H 1.0468 -0.0519 0.2797 0.384 Uiso 1 1 calc R
H23D H 1.0005 -0.1379 0.2845 0.384 Uiso 1 1 calc R
C24 C 0.9863(10) 0.0518(19) 0.2893(7) 0.168(10) Uani 1 1 d D
H24C H 0.9882 0.1066 0.2612 0.202 Uiso 1 1 calc R
H24D H 0.9464 0.0248 0.2735 0.202 Uiso 1 1 calc R
C25 C 0.8624(5) 0.1704(11) 0.2363(6) 0.100(5) Uani 1 1 d D
H25C H 0.8698 0.0926 0.2578 0.119 Uiso 1 1 calc R
H25D H 0.8725 0.1591 0.2062 0.119 Uiso 1 1 calc R
C26 C 0.8002(5) 0.2099(15) 0.2112(10) 0.135(8) Uani 1 1 d D
H26C H 0.7758 0.1687 0.1746 0.162 Uiso 1 1 calc R
H26D H 0.7856 0.1914 0.2374 0.162 Uiso 1 1 calc R
C27 C 0.8033(7) 0.3482(15) 0.2038(12) 0.204(14) Uani 1 1 d D
H27C H 0.7768 0.3928 0.2127 0.245 Uiso 1 1 calc R
H27D H 0.7938 0.3680 0.1646 0.245 Uiso 1 1 calc R
C28 C 0.8652(7) 0.3830(12) 0.2457(7) 0.144(8) Uani 1 1 d D
H28C H 0.8833 0.4203 0.2253 0.172 Uiso 1 1 calc R
H28D H 0.8666 0.4434 0.2736 0.172 Uiso 1 1 calc R
C29 C 0.9235(16) 0.315(2) 0.4375(17) 0.36(3) Uani 1 1 d DU
H29C H 0.9056 0.3917 0.4165 0.428 Uiso 1 1 calc R
H29D H 0.9534 0.3372 0.4761 0.428 Uiso 1 1 calc R
C30 C 0.8788(8) 0.231(2) 0.4399(8) 0.144(10) Uani 1 1 d D
H30C H 0.8592 0.2666 0.4591 0.172 Uiso 1 1 calc R
H30D H 0.8522 0.1899 0.4039 0.172 Uiso 1 1 calc R
C31 C 0.9326(6) 0.1585(18) 0.4778(6) 0.115(6) Uani 1 1 d D
H31C H 0.9510 0.1944 0.5163 0.137 Uiso 1 1 calc R
H31D H 0.9224 0.0720 0.4806 0.137 Uiso 1 1 calc R
C32 C 0.9740(5) 0.1605(15) 0.4554(5) 0.102(5) Uani 1 1 d D
H32C H 1.0118 0.1904 0.4844 0.122 Uiso 1 1 calc R
H32D H 0.9781 0.0777 0.4425 0.122 Uiso 1 1 calc R
C33 C 1.0295(5) 0.4881(11) 0.4117(5) 0.087(4) Uani 1 1 d D
H33C H 1.0564 0.4532 0.4491 0.105 Uiso 1 1 calc R
H33D H 0.9956 0.5190 0.4126 0.105 Uiso 1 1 calc R
C34 C 1.0576(7) 0.5913(14) 0.3956(8) 0.112(6) Uani 1 1 d D
H34C H 1.0291 0.6432 0.3647 0.134 Uiso 1 1 calc R
H34D H 1.0820 0.6440 0.4284 0.134 Uiso 1 1 calc R
C35 C 1.0923(10) 0.515(2) 0.3763(13) 0.216(16) Uani 1 1 d D
H35C H 1.1277 0.4844 0.4088 0.259 Uiso 1 1 calc R
H35D H 1.1017 0.5636 0.3511 0.259 Uiso 1 1 calc R
C36 C 1.0508(10) 0.410(2) 0.3446(10) 0.160(11) Uani 1 1 d D
H36C H 1.0287 0.4298 0.3038 0.192 Uiso 1 1 calc R
H36D H 1.0720 0.3327 0.3491 0.192 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'
Li Li -0.0003 0.0001 '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'
Hf Hf -0.5830 6.1852 '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
C3' Hf1' C1' 78.1(6) . .
C3' Hf1' B6' 94.6(5) . .
C1' Hf1' B6' 42.6(4) . .
C3' Hf1' C14' 109.8(5) . .
C1' Hf1' C14' 60.5(5) . .
B6' Hf1' C14' 90.2(5) . .
C3' Hf1' C15' 88.6(5) . .
C1' Hf1' C15' 78.6(6) . .
B6' Hf1' C15' 118.1(6) . .
C14' Hf1' C15' 33.3(5) . .
C3' Hf1' C18' 141.9(5) . .
C1' Hf1' C18' 83.9(6) . .
B6' Hf1' C18' 94.4(5) . .
C14' Hf1' C18' 33.3(5) . .
C15' Hf1' C18' 54.8(6) . .
C3' Hf1' B5' 74.1(4) . .
C1' Hf1' B5' 73.2(4) . .
B6' Hf1' B5' 41.2(4) . .
C14' Hf1' B5' 130.6(5) . .
C15' Hf1' B5' 149.3(6) . .
C18' Hf1' B5' 131.7(5) . .
C3' Hf1' B4' 39.1(4) . .
C1' Hf1' B4' 88.3(5) . .
B6' Hf1' B4' 77.0(4) . .
C14' Hf1' B4' 143.1(5) . .
C15' Hf1' B4' 127.7(5) . .
C18' Hf1' B4' 171.1(5) . .
B5' Hf1' B4' 41.0(4) . .
C3' Hf1' C16' 103.3(5) . .
C1' Hf1' C16' 110.1(5) . .
B6' Hf1' C16' 143.2(5) . .
C14' Hf1' C16' 53.6(6) . .
C15' Hf1' C16' 32.7(5) . .
C18' Hf1' C16' 52.5(6) . .
B5' Hf1' C16' 175.5(5) . .
B4' Hf1' C16' 135.1(5) . .
C3' Hf1' C17' 135.3(5) . .
C1' Hf1' C17' 112.5(5) . .
B6' Hf1' C17' 123.2(5) . .
C14' Hf1' C17' 53.5(5) . .
C15' Hf1' C17' 54.4(5) . .
C18' Hf1' C17' 30.9(5) . .
B5' Hf1' C17' 150.1(5) . .
B4' Hf1' C17' 157.9(5) . .
C16' Hf1' C17' 32.0(5) . .
C3' Hf1' B4' 88.0(5) . 2
C1' Hf1' B4' 160.3(4) . 2
B6' Hf1' B4' 126.6(4) . 2
C14' Hf1' B4' 138.5(5) . 2
C15' Hf1' B4' 115.3(6) . 2
C18' Hf1' B4' 115.3(5) . 2
B5' Hf1' B4' 89.8(4) . 2
B4' Hf1' B4' 72.2(5) . 2
C16' Hf1' B4' 86.4(5) . 2
C17' Hf1' B4' 87.1(4) . 2
C3' Hf1' B5' 119.3(5) . 2
C1' Hf1' B5' 141.7(5) . 2
B6' Hf1' B5' 99.6(4) . 2
C14' Hf1' B5' 128.7(5) . 2
C15' Hf1' B5' 131.4(5) . 2
C18' Hf1' B5' 95.5(4) . 2
B5' Hf1' B5' 79.2(4) . 2
B4' Hf1' B5' 87.9(4) . 2
C16' Hf1' B5' 99.2(5) . 2
C17' Hf1' B5' 80.1(4) . 2
B4' Hf1' B5' 38.2(4) 2 2
C3 Hf1 C1 77.2(4) . .
C3 Hf1 C14 109.6(4) . .
C1 Hf1 C14 59.9(5) . .
C3 Hf1 C15 88.3(4) . .
C1 Hf1 C15 78.5(4) . .
C14 Hf1 C15 34.3(4) . .
C3 Hf1 B6 93.9(4) . .
C1 Hf1 B6 41.3(4) . .
C14 Hf1 B6 88.0(4) . .
C15 Hf1 B6 116.7(4) . .
C3 Hf1 C18 140.5(4) . .
C1 Hf1 C18 83.4(4) . .
C14 Hf1 C18 32.2(4) . .
C15 Hf1 C18 53.9(5) . .
B6 Hf1 C18 93.7(4) . .
C3 Hf1 B5 73.6(4) . .
C1 Hf1 B5 73.6(4) . .
C14 Hf1 B5 130.3(4) . .
C15 Hf1 B5 149.5(4) . .
B6 Hf1 B5 43.1(4) . .
C18 Hf1 B5 132.8(4) . .
C3 Hf1 B4 38.8(4) . .
C1 Hf1 B4 87.7(4) . .
C14 Hf1 B4 142.3(4) . .
C15 Hf1 B4 127.1(4) . .
B6 Hf1 B4 77.6(4) . .
C18 Hf1 B4 170.6(4) . .
B5 Hf1 B4 40.6(4) . .
C3 Hf1 C16 103.2(5) . .
C1 Hf1 C16 110.5(4) . .
C14 Hf1 C16 54.9(4) . .
C15 Hf1 C16 33.0(5) . .
B6 Hf1 C16 142.5(4) . .
C18 Hf1 C16 52.5(5) . .
B5 Hf1 C16 174.3(4) . .
B4 Hf1 C16 134.5(5) . .
C3 Hf1 C17 133.5(4) . .
C1 Hf1 C17 112.8(4) . .
C14 Hf1 C17 53.8(5) . .
C15 Hf1 C17 52.9(5) . .
B6 Hf1 C17 124.3(5) . .
C18 Hf1 C17 32.1(4) . .
B5 Hf1 C17 152.4(5) . .
B4 Hf1 C17 157.2(4) . .
C16 Hf1 C17 30.3(5) . .
C3 Hf1 B5 120.7(4) . 2_556
C1 Hf1 B5 141.1(4) . 2_556
C14 Hf1 B5 128.1(4) . 2_556
C15 Hf1 B5 131.5(4) . 2_556
B6 Hf1 B5 100.4(4) . 2_556
C18 Hf1 B5 95.9(4) . 2_556
B5 Hf1 B5 79.0(4) . 2_556
B4 Hf1 B5 89.1(4) . 2_556
C16 Hf1 B5 99.1(5) . 2_556
C17 Hf1 B5 81.0(4) . 2_556
C3 Hf1 B4 89.0(4) . 2_556
C1 Hf1 B4 160.3(4) . 2_556
C14 Hf1 B4 139.2(4) . 2_556
C15 Hf1 B4 115.4(4) . 2_556
B6 Hf1 B4 127.8(3) . 2_556
C18 Hf1 B4 115.8(4) . 2_556
B5 Hf1 B4 89.2(4) . 2_556
B4 Hf1 B4 72.8(4) . 2_556
C16 Hf1 B4 86.1(4) . 2_556
C17 Hf1 B4 86.9(4) . 2_556
B5 Hf1 B4 38.7(4) 2_556 2_556
B7 C1 C11 120.7(10) . .
B7 C1 B2 81.9(8) . .
C11 C1 B2 122.8(9) . .
B7 C1 B6 68.9(7) . .
C11 C1 B6 122.4(10) . .
B2 C1 B6 114.7(10) . .
B7 C1 Hf1 133.0(8) . .
C11 C1 Hf1 104.0(7) . .
B2 C1 Hf1 86.1(7) . .
B6 C1 Hf1 75.6(5) . .
B4 C3 B9 66.6(7) . .
B4 C3 B2 106.6(9) . .
B9 C3 B2 66.1(8) . .
B4 C3 Hf1 81.8(6) . .
B9 C3 Hf1 126.2(8) . .
B2 C3 Hf1 84.2(6) . .
C12 C11 C1 114.2(11) . .
C12 C11 C14 111.4(12) . .
C1 C11 C14 99.2(9) . .
C12 C11 C13 108.2(10) . .
C1 C11 C13 113.5(12) . .
C14 C11 C13 110.1(10) . .
C18 C14 C15 105.6(11) . .
C18 C14 C11 126.2(11) . .
C15 C14 C11 122.7(12) . .
C18 C14 Hf1 75.6(7) . .
C15 C14 Hf1 72.9(6) . .
C11 C14 Hf1 95.9(7) . .
C16 C15 C14 107.6(13) . .
C16 C15 Hf1 78.4(6) . .
C14 C15 Hf1 72.8(6) . .
C17 C16 C15 108.3(12) . .
C17 C16 Hf1 76.7(7) . .
C15 C16 Hf1 68.6(6) . .
C16 C17 C18 107.6(14) . .
C16 C17 Hf1 73.0(7) . .
C18 C17 Hf1 68.9(7) . .
C14 C18 C17 110.9(13) . .
C14 C18 Hf1 72.2(7) . .
C17 C18 Hf1 79.0(7) . .
B7' C1' C11' 120.5(13) . .
B7' C1' B2' 80.3(10) . .
C11' C1' B2' 122.0(11) . .
B7' C1' B6' 71.8(10) . .
C11' C1' B6' 123.4(13) . .
B2' C1' B6' 114.4(10) . .
B7' C1' Hf1' 134.5(10) . .
C11' C1' Hf1' 103.3(10) . .
B2' C1' Hf1' 87.0(8) . .
B6' C1' Hf1' 74.4(7) . .
B4' C3' B9' 67.3(8) . .
B4' C3' B2' 107.1(10) . .
B9' C3' B2' 65.0(10) . .
B4' C3' Hf1' 82.1(7) . .
B9' C3' Hf1' 127.0(9) . .
B2' C3' Hf1' 86.0(8) . .
C12' C11' C14' 113.1(15) . .
C12' C11' C1' 112.8(15) . .
C14' C11' C1' 98.5(11) . .
C12' C11' C13' 111.5(15) . .
C14' C11' C13' 111.7(17) . .
C1' C11' C13' 108.6(15) . .
C18' C14' C15' 108.2(16) . .
C18' C14' C11' 123.2(15) . .
C15' C14' C11' 124.0(17) . .
C18' C14' Hf1' 75.1(7) . .
C15' C14' Hf1' 75.1(7) . .
C11' C14' Hf1' 96.6(8) . .
C14' C15' C16' 105.9(16) . .
C14' C15' Hf1' 71.6(7) . .
C16' C15' Hf1' 77.7(8) . .
C17' C16' C15' 108.3(17) . .
C17' C16' Hf1' 74.0(7) . .
C15' C16' Hf1' 69.6(7) . .
C18' C17' C16' 107.4(15) . .
C18' C17' Hf1' 70.3(7) . .
C16' C17' Hf1' 74.0(7) . .
C17' C18' C14' 110.2(16) . .
C17' C18' Hf1' 78.8(8) . .
C14' C18' Hf1' 71.6(7) . .
O3' Li1' O4' 106.1(14) . .
O3' Li1' O1' 111.3(14) . .
O4' Li1' O1' 106.4(15) . .
O3' Li1' O2' 108.9(14) . .
O4' Li1' O2' 119.8(14) . .
O1' Li1' O2' 104.3(12) . .
C24' O1' C21' 107.3(15) . .
C24' O1' Li1' 120.6(13) . .
C21' O1' Li1' 122.1(17) . .
C28' O2' C25' 109.3(13) . .
C28' O2' Li1' 125.6(13) . .
C25' O2' Li1' 125.0(14) . .
C32' O3' C29' 100.8(15) . .
C32' O3' Li1' 114.9(14) . .
C29' O3' Li1' 144.1(18) . .
C36' O4' C33' 104(2) . .
C36' O4' Li1' 119.3(15) . .
C33' O4' Li1' 128.6(19) . .
O1' C21' C22' 105.2(16) . .
C21' C22' C23' 105.6(18) . .
C24' C23' C22' 98.9(15) . .
O1' C24' C23' 112.1(16) . .
O2' C25' C26' 103.7(16) . .
C25' C26' C27' 104.4(16) . .
C26' C27' C28' 105.4(15) . .
O2' C28' C27' 105.7(13) . .
O3' C29' C30' 111(2) . .
O3' C29' C31' 81.5(13) . .
C30' C29' C31' 50.8(9) . .
C29' C30' C31' 78.4(18) . .
C32' C31' C30' 106(2) . .
C32' C31' C29' 78.8(11) . .
C30' C31' C29' 50.8(9) . .
O3' C32' C31' 98.4(14) . .
O4' C33' C34' 100.3(19) . .
C35' C34' C33' 102(2) . .
C34' C35' C36' 99.0(17) . .
O4' C36' C35' 110.2(15) . .
C1 B2 C3 111.8(9) . .
C1 B2 B9 131.7(10) . .
C3 B2 B9 55.2(7) . .
C1 B2 B8 96.7(9) . .
C3 B2 B8 104.7(9) . .
B9 B2 B8 54.0(9) . .
C1 B2 B7 46.9(6) . .
C3 B2 B7 131.5(8) . .
B9 B2 B7 102.9(9) . .
B8 B2 B7 52.6(8) . .
C1 B2 Hf1 56.6(5) . .
C3 B2 Hf1 55.6(5) . .
B9 B2 Hf1 98.5(7) . .
B8 B2 Hf1 115.5(7) . .
B7 B2 Hf1 92.9(6) . .
C3 B4 B5 115.3(9) . .
C3 B4 B10 110.6(9) . .
B5 B4 B10 60.9(7) . .
C3 B4 B9 58.1(7) . .
B5 B4 B9 105.6(9) . .
B10 B4 B9 58.3(8) . .
C3 B4 Hf1 59.4(5) . .
B5 B4 Hf1 68.9(5) . .
B10 B4 Hf1 116.0(8) . .
B9 B4 Hf1 104.5(7) . .
B4 B5 B11 109.5(9) . .
B4 B5 B10 60.2(7) . .
B11 B5 B10 56.8(8) . .
B4 B5 B6 121.3(8) . .
B11 B5 B6 60.0(8) . .
B10 B5 B6 109.0(8) . .
B4 B5 Hf1 70.5(5) . .
B11 B5 Hf1 114.1(7) . .
B10 B5 Hf1 116.7(7) . .
B6 B5 Hf1 65.7(5) . .
C1 B6 B7 52.0(7) . .
C1 B6 B11 101.3(9) . .
B7 B6 B11 58.2(7) . .
C1 B6 B5 110.8(9) . .
B7 B6 B5 105.6(9) . .
B11 B6 B5 58.9(7) . .
C1 B6 Hf1 63.1(5) . .
B7 B6 Hf1 108.8(7) . .
B11 B6 Hf1 117.7(8) . .
B5 B6 Hf1 71.3(5) . .
C1 B7 B11 109.4(9) . .
C1 B7 B8 107.0(10) . .
B11 B7 B8 60.7(10) . .
C1 B7 B6 59.1(7) . .
B11 B7 B6 60.9(7) . .
B8 B7 B6 107.0(9) . .
C1 B7 B2 51.2(7) . .
B11 B7 B2 98.1(9) . .
B8 B7 B2 59.0(8) . .
B6 B7 B2 91.0(7) . .
B9 B8 B10 60.6(9) . .
B9 B8 B7 124.3(11) . .
B10 B8 B7 111.0(10) . .
B9 B8 B11 110.1(10) . .
B10 B8 B11 57.6(9) . .
B7 B8 B11 59.4(9) . .
B9 B8 B2 61.6(8) . .
B10 B8 B2 102.1(9) . .
B7 B8 B2 68.4(8) . .
B11 B8 B2 103.5(9) . .
C3 B9 B8 117.2(11) . .
C3 B9 B10 109.9(9) . .
B8 B9 B10 61.1(9) . .
C3 B9 B4 55.3(6) . .
B8 B9 B4 108.1(10) . .
B10 B9 B4 60.4(7) . .
C3 B9 B2 58.6(7) . .
B8 B9 B2 64.4(9) . .
B10 B9 B2 104.3(10) . .
B4 B9 B2 94.4(8) . .
B11 B10 B9 111.8(10) . .
B11 B10 B8 61.8(9) . .
B9 B10 B8 58.3(9) . .
B11 B10 B4 112.1(9) . .
B9 B10 B4 61.3(7) . .
B8 B10 B4 106.7(9) . .
B11 B10 B5 61.1(7) . .
B9 B10 B5 106.3(9) . .
B8 B10 B5 104.4(10) . .
B4 B10 B5 58.8(6) . .
B10 B11 B7 114.2(10) . .
B10 B11 B8 60.6(9) . .
B7 B11 B8 59.9(9) . .
B10 B11 B5 62.2(8) . .
B7 B11 B5 109.5(9) . .
B8 B11 B5 104.4(10) . .
B10 B11 B6 114.6(9) . .
B7 B11 B6 60.8(7) . .
B8 B11 B6 106.3(10) . .
B5 B11 B6 61.1(7) . .
C1' B2' C3' 108.2(12) . .
C1' B2' B9' 130.1(10) . .
C3' B2' B9' 55.2(8) . .
C1' B2' B8' 98.4(10) . .
C3' B2' B8' 103.3(10) . .
B9' B2' B8' 52.8(9) . .
C1' B2' B7' 46.9(8) . .
C3' B2' B7' 130.2(10) . .
B9' B2' B7' 104.0(10) . .
B8' B2' B7' 55.1(9) . .
C1' B2' Hf1' 54.8(7) . .
C3' B2' Hf1' 53.8(6) . .
B9' B2' Hf1' 97.3(8) . .
B8' B2' Hf1' 114.9(8) . .
B7' B2' Hf1' 92.1(9) . .
C3' B4' B5' 113.5(10) . .
C3' B4' B10' 109.3(11) . .
B5' B4' B10' 62.0(8) . .
C3' B4' B9' 57.6(8) . .
B5' B4' B9' 105.9(10) . .
B10' B4' B9' 57.9(9) . .
C3' B4' Hf1' 58.8(6) . .
B5' B4' Hf1' 67.6(5) . .
B10' B4' Hf1' 115.2(8) . .
B9' B4' Hf1' 103.9(8) . .
B6' B5' B4' 124.4(10) . .
B6' B5' B11' 63.1(8) . .
B4' B5' B11' 108.7(10) . .
B6' B5' B10' 110.1(10) . .
B4' B5' B10' 59.7(8) . .
B11' B5' B10' 54.6(9) . .
B6' B5' Hf1' 67.0(6) . .
B4' B5' Hf1' 71.4(5) . .
B11' B5' Hf1' 116.8(8) . .
B10' B5' Hf1' 116.5(8) . .
C1' B6' B5' 111.1(10) . .
C1' B6' B11' 99.9(10) . .
B5' B6' B11' 60.4(8) . .
C1' B6' B7' 50.4(8) . .
B5' B6' B7' 106.2(10) . .
B11' B6' B7' 57.7(8) . .
C1' B6' Hf1' 62.9(6) . .
B5' B6' Hf1' 71.8(6) . .
B11' B6' Hf1' 118.5(9) . .
B7' B6' Hf1' 107.4(7) . .
C1' B7' B11' 107.8(13) . .
C1' B7' B8' 106.8(12) . .
B11' B7' B8' 59.5(9) . .
C1' B7' B6' 57.8(10) . .
B11' B7' B6' 59.7(8) . .
B8' B7' B6' 104.4(11) . .
C1' B7' B2' 52.9(9) . .
B11' B7' B2' 97.4(9) . .
B8' B7' B2' 58.2(9) . .
B6' B7' B2' 90.8(10) . .
B9' B8' B10' 62.4(10) . .
B9' B8' B11' 110.3(12) . .
B10' B8' B11' 56.3(9) . .
B9' B8' B7' 122.0(13) . .
B10' B8' B7' 108.7(12) . .
B11' B8' B7' 58.8(10) . .
B9' B8' B2' 61.1(10) . .
B10' B8' B2' 102.1(11) . .
B11' B8' B2' 102.7(11) . .
B7' B8' B2' 66.7(8) . .
C3' B9' B8' 119.4(12) . .
C3' B9' B10' 108.9(11) . .
B8' B9' B10' 59.6(10) . .
C3' B9' B4' 55.1(8) . .
B8' B9' B4' 108.6(11) . .
B10' B9' B4' 60.0(8) . .
C3' B9' B2' 59.8(9) . .
B8' B9' B2' 66.1(10) . .
B10' B9' B2' 103.7(11) . .
B4' B9' B2' 95.8(10) . .
B11' B10' B8' 65.4(11) . .
B11' B10' B9' 114.4(12) . .
B8' B10' B9' 58.1(10) . .
B11' B10' B4' 113.8(10) . .
B8' B10' B4' 109.0(12) . .
B9' B10' B4' 62.1(9) . .
B11' B10' B5' 61.7(8) . .
B8' B10' B5' 107.3(11) . .
B9' B10' B5' 106.2(10) . .
B4' B10' B5' 58.3(8) . .
B10' B11' B5' 63.6(9) . .
B10' B11' B7' 112.9(12) . .
B5' B11' B7' 107.0(10) . .
B10' B11' B8' 58.3(10) . .
B5' B11' B8' 103.8(11) . .
B7' B11' B8' 61.6(10) . .
B10' B11' B6' 112.1(10) . .
B5' B11' B6' 56.5(7) . .
B7' B11' B6' 62.6(9) . .
B8' B11' B6' 108.1(10) . .
O3 Li1 O4 106.7(10) . .
O3 Li1 O1 114.6(10) . .
O4 Li1 O1 105.2(9) . .
O3 Li1 O2 113.8(10) . .
O4 Li1 O2 114.0(10) . .
O1 Li1 O2 102.3(9) . .
C21 O1 C24 108.8(11) . .
C21 O1 Li1 123.9(10) . .
C24 O1 Li1 127.3(12) . .
C28 O2 C25 106.5(10) . .
C28 O2 Li1 126.5(9) . .
C25 O2 Li1 127.0(9) . .
C32 O3 C29 91.0(17) . .
C32 O3 Li1 126.1(10) . .
C29 O3 Li1 140.8(16) . .
C36 O4 C33 108.0(10) . .
C36 O4 Li1 123.2(9) . .
C33 O4 Li1 128.0(9) . .
O1 C21 C22 104.3(13) . .
C21 C22 C23 111.3(16) . .
C24 C23 C22 98.0(18) . .
O1 C24 C23 114.1(15) . .
O2 C25 C26 104.0(10) . .
C27 C26 C25 102.3(11) . .
C26 C27 C28 104.7(12) . .
O2 C28 C27 107.6(11) . .
O3 C29 C30 106.6(14) . .
O3 C29 C31 83.6(13) . .
C30 C29 C31 49.6(9) . .
C31 C30 C29 79.9(17) . .
C32 C31 C30 111.8(11) . .
C32 C31 C29 71.2(9) . .
C30 C31 C29 50.5(9) . .
O3 C32 C31 102.5(10) . .
O4 C33 C34 104.1(11) . .
C35 C34 C33 100.5(13) . .
C34 C35 C36 101.0(14) . .
O4 C36 C35 108.2(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1' C3' 2.203(13) .
Hf1' C1' 2.228(15) .
Hf1' B6' 2.410(13) .
Hf1' C14' 2.433(12) .
Hf1' C15' 2.477(11) .
Hf1' C18' 2.478(13) .
Hf1' B5' 2.488(12) .
Hf1' B4' 2.552(11) .
Hf1' C16' 2.582(12) .
Hf1' C17' 2.582(12) .
Hf1' B4' 2.689(15) 2
Hf1' B5' 2.711(13) 2
Hf1 C3 2.232(10) .
Hf1 C1 2.252(10) .
Hf1 C14 2.441(11) .
Hf1 C15 2.443(10) .
Hf1 B6 2.446(11) .
Hf1 C18 2.484(12) .
Hf1 B5 2.542(12) .
Hf1 B4 2.568(11) .
Hf1 C16 2.569(10) .
Hf1 C17 2.614(12) .
Hf1 B5 2.663(13) 2_556
Hf1 B4 2.684(12) 2_556
C1 B7 1.531(17) .
C1 C11 1.541(17) .
C1 B2 1.635(18) .
C1 B6 1.667(15) .
C3 B4 1.625(15) .
C3 B9 1.678(17) .
C3 B2 1.744(17) .
C11 C12 1.514(18) .
C11 C14 1.545(19) .
C11 C13 1.555(16) .
C14 C18 1.365(19) .
C14 C15 1.438(17) .
C15 C16 1.43(2) .
C16 C17 1.36(2) .
C17 C18 1.416(18) .
C1' B7' 1.54(2) .
C1' C11' 1.58(2) .
C1' B2' 1.69(2) .
C1' B6' 1.694(17) .
C3' B4' 1.625(18) .
C3' B9' 1.673(19) .
C3' B2' 1.76(2) .
C11' C12' 1.47(2) .
C11' C14' 1.53(2) .
C11' C13' 1.63(2) .
C14' C18' 1.41(2) .
C14' C15' 1.41(2) .
C15' C16' 1.43(2) .
C16' C17' 1.43(2) .
C17' C18' 1.35(2) .
Li1' O3' 1.88(2) .
Li1' O4' 1.90(2) .
Li1' O1' 1.96(2) .
Li1' O2' 2.00(2) .
O1' C24' 1.443(9) .
O1' C21' 1.446(9) .
O2' C28' 1.441(9) .
O2' C25' 1.445(9) .
O3' C32' 1.438(9) .
O3' C29' 1.453(9) .
O4' C36' 1.436(9) .
O4' C33' 1.455(9) .
C21' C22' 1.537(9) .
C22' C23' 1.538(9) .
C23' C24' 1.529(9) .
C25' C26' 1.529(9) .
C26' C27' 1.536(9) .
C27' C28' 1.537(9) .
C29' C30' 1.537(9) .
C29' C31' 1.94(4) .
C30' C31' 1.537(9) .
C31' C32' 1.529(9) .
C33' C34' 1.539(9) .
C34' C35' 1.528(9) .
C35' C36' 1.542(9) .
B2 B9 1.87(2) .
B2 B8 1.92(2) .
B2 B7 2.077(9) .
B4 B5 1.772(17) .
B4 B10 1.798(18) .
B4 B9 1.813(16) .
B5 B11 1.792(17) .
B5 B10 1.810(17) .
B5 B6 1.833(18) .
B6 B7 1.812(16) .
B6 B11 1.814(19) .
B7 B11 1.76(2) .
B7 B8 1.77(3) .
B8 B9 1.72(2) .
B8 B10 1.77(2) .
B8 B11 1.79(2) .
B9 B10 1.76(2) .
B10 B11 1.71(2) .
B2' B9' 1.84(2) .
B2' B8' 1.93(2) .
B2' B7' 2.083(10) .
B4' B5' 1.766(19) .
B4' B10' 1.79(2) .
B4' B9' 1.83(2) .
B5' B6' 1.727(18) .
B5' B11' 1.80(2) .
B5' B10' 1.83(2) .
B6' B11' 1.85(2) .
B6' B7' 1.90(2) .
B7' B11' 1.81(2) .
B7' B8' 1.86(3) .
B8' B9' 1.68(3) .
B8' B10' 1.71(2) .
B8' B11' 1.82(2) .
B9' B10' 1.75(2) .
B10' B11' 1.67(2) .
Li1 O3 1.869(19) .
Li1 O4 1.906(19) .
Li1 O1 1.93(2) .
Li1 O2 1.99(2) .
O1 C21 1.433(8) .
O1 C24 1.445(9) .
O2 C28 1.429(8) .
O2 C25 1.462(8) .
O3 C32 1.445(8) .
O3 C29 1.449(9) .
O4 C36 1.416(8) .
O4 C33 1.461(8) .
C21 C22 1.532(9) .
C22 C23 1.535(9) .
C23 C24 1.525(9) .
C25 C26 1.535(9) .
C26 C27 1.521(9) .
C27 C28 1.541(9) .
C29 C30 1.545(9) .
C29 C31 1.97(4) .
C30 C31 1.524(9) .
C31 C32 1.519(9) .
C33 C34 1.532(9) .
C34 C35 1.524(9) .
C35 C36 1.535(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.719 0.250 292.4 21.5
2 0.750 0.281 0.750 292.3 21.8
