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#$Date: 2025-07-06 19:50:55 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/88/7718809.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_7718809
loop_
_publ_author_name
'Zacher, 3rd, Peter A'
'Unruh, Daniel K.'
'Daly, Scott R.'
_publ_section_title
;
 Synthesis of bulky hydride ligands: m-terphenylborohydride
 complexes with trivalent uranium and neodymium.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9135
_journal_page_last               9139
_journal_paper_doi               10.1039/d5dt01076d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C68 H96 B2 Li2, 1[C6H14], 0.5[C6H14]'
_chemical_formula_sum            'C77 H117 B2 Li2'
_chemical_formula_weight         1078.20
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-03-27
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-01 deposited with the CCDC.	2025-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.734(2)
_cell_angle_beta                 95.397(2)
_cell_angle_gamma                108.591(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6910(6)
_cell_length_b                   13.2184(8)
_cell_length_c                   27.5291(15)
_cell_measurement_reflns_used    2341
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.374
_cell_measurement_theta_min      2.556
_cell_volume                     3644.8(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon 3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            90201
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.377
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    0.054
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0770 before and 0.0484 after correction.
The Ratio of minimum to maximum transmission is 0.9230.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1190
_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         18108
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+2.2148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13465
_reflns_number_total             18108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01076d2.cif
_cod_data_source_block           dal_24_52
_cod_depositor_comments
'Adding full bibliography for 7718809--7718812.cif.'
_cod_database_code               7718809
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2. Restrained distances
 C61-C64 \\sim C61-C64A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C64A \\sim C63 \\sim C63A \\sim C62A \\sim C62: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C61, C63, C63A, C64, C64A, C62, C62A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C62A)=Sof(H62D)=Sof(H62E)=Sof(H62F)=1-FVAR(1)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(2)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(2)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C22(H22), C24(H24),
 C26(H26), C33(H33), C34(H34), C35(H35), C38(H38), C40(H40), C42(H42), C52(H52),
  C54(H54), C56(H56)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), B1(H1A,
 H1B,H1C), B2(H2A,H2B,H2C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C64A(H64D,H64E,H64F), C63A(H63D,H63E,H63F), C62A(H62D,H62E,H62F),
 C49(H49A,H49B,H49C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C), C48A(H48D,H48E,
 H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F)
;
_olex2_exptl_crystal_mounting_method 'MiTeGen 100 micron MicroLoop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.01727(14) 0.40606(11) 0.34387(5) 0.0205(3) Uani 1 1 d . . . . .
C2 C 1.13841(14) 0.48305(12) 0.33576(5) 0.0212(3) Uani 1 1 d . . . . .
C3 C 1.25581(15) 0.50460(13) 0.36704(5) 0.0258(3) Uani 1 1 d . . . . .
H3 H 1.335172 0.556457 0.360386 0.031 Uiso 1 1 calc R U . . .
C4 C 1.25723(15) 0.45038(14) 0.40803(6) 0.0287(3) Uani 1 1 d . . . . .
H4 H 1.336841 0.465712 0.429937 0.034 Uiso 1 1 calc R U . . .
C5 C 1.14101(15) 0.37356(13) 0.41662(6) 0.0267(3) Uani 1 1 d . . . . .
H5 H 1.141873 0.336011 0.444561 0.032 Uiso 1 1 calc R U . . .
C6 C 1.02247(14) 0.35017(12) 0.38502(5) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.90483(15) 0.26355(12) 0.39713(5) 0.0227(3) Uani 1 1 d . . . . .
C8 C 0.84100(15) 0.17124(12) 0.36435(6) 0.0239(3) Uani 1 1 d . . . . .
H8 H 0.868901 0.165641 0.332765 0.029 Uiso 1 1 calc R U . . .
C9 C 0.73672(16) 0.08663(12) 0.37694(6) 0.0264(3) Uani 1 1 d . . . . .
C10 C 0.69520(16) 0.09881(12) 0.42291(6) 0.0266(3) Uani 1 1 d . . . . .
H10 H 0.623230 0.042581 0.431674 0.032 Uiso 1 1 calc R U . . .
C11 C 0.75583(15) 0.19110(12) 0.45674(6) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.86211(15) 0.27180(12) 0.44347(5) 0.0233(3) Uani 1 1 d . . . . .
H12 H 0.906718 0.333811 0.466263 0.028 Uiso 1 1 calc R U . . .
C13 C 0.67379(17) -0.01628(13) 0.34048(6) 0.0311(3) Uani 1 1 d . . . . .
C14 C 0.6085(2) 0.01191(16) 0.29388(8) 0.0453(5) Uani 1 1 d . . . . .
H14A H 0.535488 0.037358 0.301988 0.068 Uiso 1 1 calc R U . . .
H14B H 0.573603 -0.052111 0.269604 0.068 Uiso 1 1 calc R U . . .
H14C H 0.674713 0.068517 0.280239 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5676(2) -0.10239(16) 0.36157(9) 0.0555(6) Uani 1 1 d . . . . .
H15A H 0.607309 -0.120880 0.391685 0.083 Uiso 1 1 calc R U . . .
H15B H 0.531683 -0.166616 0.337444 0.083 Uiso 1 1 calc R U . . .
H15C H 0.495758 -0.074960 0.369120 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7803(2) -0.06355(15) 0.32643(7) 0.0408(4) Uani 1 1 d . . . . .
H16A H 0.848650 -0.009861 0.312186 0.061 Uiso 1 1 calc R U . . .
H16B H 0.739461 -0.127282 0.302288 0.061 Uiso 1 1 calc R U . . .
H16C H 0.821159 -0.083843 0.355798 0.061 Uiso 1 1 calc R U . . .
C17 C 0.70130(17) 0.20118(13) 0.50601(6) 0.0312(3) Uani 1 1 d . . . . .
C18 C 0.6897(2) 0.10081(15) 0.53176(7) 0.0386(4) Uani 1 1 d . . . . .
H18A H 0.630165 0.037168 0.510586 0.058 Uiso 1 1 calc R U . . .
H18B H 0.653622 0.107583 0.562843 0.058 Uiso 1 1 calc R U . . .
H18C H 0.777881 0.093437 0.538336 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5621(2) 0.21157(18) 0.49586(8) 0.0465(5) Uani 1 1 d . . . . .
H19A H 0.569322 0.278196 0.481394 0.070 Uiso 1 1 calc R U . . .
H19B H 0.523703 0.213122 0.526749 0.070 Uiso 1 1 calc R U . . .
H19C H 0.504665 0.150004 0.472963 0.070 Uiso 1 1 calc R U . . .
C20 C 0.7900(2) 0.29913(17) 0.54076(7) 0.0543(6) Uani 1 1 d . . . . .
H20A H 0.879104 0.293568 0.547528 0.081 Uiso 1 1 calc R U . . .
H20B H 0.751749 0.302059 0.571615 0.081 Uiso 1 1 calc R U . . .
H20C H 0.796172 0.364608 0.525447 0.081 Uiso 1 1 calc R U . . .
C21 C 1.13887(13) 0.54422(12) 0.29232(5) 0.0218(3) Uani 1 1 d . . . . .
C22 C 1.13935(14) 0.49531(12) 0.24538(5) 0.0218(3) Uani 1 1 d . . . . .
H22 H 1.148187 0.425892 0.241872 0.026 Uiso 1 1 calc R U . . .
C23 C 1.12709(14) 0.54629(12) 0.20328(5) 0.0227(3) Uani 1 1 d . . . . .
C24 C 1.11476(14) 0.64814(12) 0.20985(6) 0.0242(3) Uani 1 1 d . . . . .
H24 H 1.104677 0.683187 0.181690 0.029 Uiso 1 1 calc R U . . .
C25 C 1.11663(14) 0.70127(12) 0.25658(6) 0.0240(3) Uani 1 1 d . . . . .
C26 C 1.12929(14) 0.64770(12) 0.29731(5) 0.0234(3) Uani 1 1 d . . . . .
H26 H 1.131480 0.682164 0.329207 0.028 Uiso 1 1 calc R U . . .
C27 C 1.10117(16) 0.81324(13) 0.26079(6) 0.0295(3) Uani 1 1 d . . . . .
C28 C 0.96423(19) 0.80533(15) 0.23453(8) 0.0422(4) Uani 1 1 d . . . . .
H28A H 0.954614 0.876803 0.236801 0.063 Uiso 1 1 calc R U . . .
H28B H 0.894072 0.756695 0.250172 0.063 Uiso 1 1 calc R U . . .
H28C H 0.956798 0.777465 0.199890 0.063 Uiso 1 1 calc R U . . .
C29 C 1.2098(2) 0.88970(15) 0.23587(9) 0.0489(5) Uani 1 1 d . . . . .
H29A H 1.202411 0.861224 0.201319 0.073 Uiso 1 1 calc R U . . .
H29B H 1.297541 0.895962 0.252568 0.073 Uiso 1 1 calc R U . . .
H29C H 1.198933 0.960719 0.237825 0.073 Uiso 1 1 calc R U . . .
C30 C 1.1118(2) 0.86123(16) 0.31412(7) 0.0477(5) Uani 1 1 d . . . . .
H30A H 1.106752 0.934079 0.314850 0.072 Uiso 1 1 calc R U . . .
H30B H 1.196847 0.864037 0.331920 0.072 Uiso 1 1 calc R U . . .
H30C H 1.038506 0.816332 0.329763 0.072 Uiso 1 1 calc R U . . .
C31 C 0.61878(14) 0.59400(11) 0.20560(5) 0.0209(3) Uani 1 1 d . . . . .
C32 C 0.54175(13) 0.61217(11) 0.24283(5) 0.0201(3) Uani 1 1 d . . . . .
C33 C 0.47117(14) 0.68394(11) 0.23965(5) 0.0222(3) Uani 1 1 d . . . . .
H33 H 0.420446 0.693936 0.265051 0.027 Uiso 1 1 calc R U . . .
C34 C 0.47483(15) 0.74094(12) 0.19937(6) 0.0249(3) Uani 1 1 d . . . . .
H34 H 0.429257 0.791829 0.197508 0.030 Uiso 1 1 calc R U . . .
C35 C 0.54609(15) 0.72261(12) 0.16175(5) 0.0239(3) Uani 1 1 d . . . . .
H35 H 0.548049 0.760948 0.133969 0.029 Uiso 1 1 calc R U . . .
C36 C 0.61492(14) 0.64875(12) 0.16408(5) 0.0218(3) Uani 1 1 d . . . . .
C37 C 0.67779(14) 0.62704(12) 0.12001(5) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.64531(15) 0.52113(13) 0.09745(5) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.589857 0.463823 0.112286 0.029 Uiso 1 1 calc R U . . .
C39 C 0.69234(15) 0.49820(13) 0.05394(6) 0.0266(3) Uani 1 1 d . . . . .
C40 C 0.77532(16) 0.58425(14) 0.03326(6) 0.0286(3) Uani 1 1 d . . . . .
H40 H 0.808631 0.569691 0.003615 0.034 Uiso 1 1 calc R U . . .
C41 C 0.81068(16) 0.69028(14) 0.05460(6) 0.0290(3) Uani 1 1 d . . . . .
C42 C 0.76047(15) 0.71023(13) 0.09837(5) 0.0256(3) Uani 1 1 d . . . . .
H42 H 0.783446 0.782058 0.113534 0.031 Uiso 1 1 calc R U . . .
C43 C 0.90164(18) 0.78549(15) 0.03248(6) 0.0370(4) Uani 1 1 d . . . . .
C44 C 1.0319(2) 0.8360(2) 0.06768(8) 0.0580(6) Uani 1 1 d . . . . .
H44A H 1.011863 0.861066 0.099605 0.087 Uiso 1 1 calc R U . . .
H44B H 1.090695 0.896896 0.053900 0.087 Uiso 1 1 calc R U . . .
H44C H 1.075951 0.782106 0.071958 0.087 Uiso 1 1 calc R U . . .
C45 C 0.8320(2) 0.86897(17) 0.02503(8) 0.0515(5) Uani 1 1 d . . . . .
H45A H 0.748074 0.835475 0.003351 0.077 Uiso 1 1 calc R U . . .
H45B H 0.889615 0.928591 0.010105 0.077 Uiso 1 1 calc R U . . .
H45C H 0.813926 0.896280 0.056871 0.077 Uiso 1 1 calc R U . . .
C46 C 0.9359(2) 0.75126(19) -0.01786(8) 0.0533(6) Uani 1 1 d . . . . .
H46A H 0.983234 0.699320 -0.014317 0.080 Uiso 1 1 calc R U . . .
H46B H 0.992558 0.814513 -0.030829 0.080 Uiso 1 1 calc R U . . .
H46C H 0.853754 0.718101 -0.040581 0.080 Uiso 1 1 calc R U . . .
C47 C 0.65198(17) 0.38326(14) 0.02741(6) 0.0311(3) Uani 1 1 d D . . . .
C51 C 0.53755(13) 0.55079(11) 0.28636(5) 0.0195(3) Uani 1 1 d . . . . .
C52 C 0.46233(13) 0.44191(11) 0.28154(5) 0.0206(3) Uani 1 1 d . . . . .
H52 H 0.405793 0.409950 0.251764 0.025 Uiso 1 1 calc R U . . .
C53 C 0.46804(13) 0.37853(11) 0.31948(5) 0.0207(3) Uani 1 1 d . . . . .
C54 C 0.55110(14) 0.42824(11) 0.36302(5) 0.0213(3) Uani 1 1 d . . . . .
H54 H 0.556376 0.386264 0.389049 0.026 Uiso 1 1 calc R U . . .
C55 C 0.62693(14) 0.53780(11) 0.36969(5) 0.0208(3) Uani 1 1 d . . . . .
C56 C 0.61808(14) 0.59808(11) 0.33083(5) 0.0206(3) Uani 1 1 d . . . . .
H56 H 0.667719 0.672619 0.334683 0.025 Uiso 1 1 calc R U . . .
C57 C 0.39011(15) 0.25767(12) 0.31082(6) 0.0261(3) Uani 1 1 d . . . . .
C58 C 0.41215(19) 0.20076(13) 0.35551(7) 0.0372(4) Uani 1 1 d . . . . .
H58A H 0.506954 0.210021 0.362645 0.056 Uiso 1 1 calc R U . . .
H58B H 0.361008 0.123973 0.348481 0.056 Uiso 1 1 calc R U . . .
H58C H 0.382575 0.231872 0.383998 0.056 Uiso 1 1 calc R U . . .
C59 C 0.24069(16) 0.23995(13) 0.29948(7) 0.0331(4) Uani 1 1 d . . . . .
H59A H 0.210584 0.272798 0.327324 0.050 Uiso 1 1 calc R U . . .
H59B H 0.191385 0.162674 0.293888 0.050 Uiso 1 1 calc R U . . .
H59C H 0.224773 0.273077 0.269976 0.050 Uiso 1 1 calc R U . . .
C60 C 0.43839(18) 0.20798(13) 0.26660(7) 0.0358(4) Uani 1 1 d . . . . .
H60A H 0.421772 0.241701 0.237377 0.054 Uiso 1 1 calc R U . . .
H60B H 0.390113 0.130547 0.260609 0.054 Uiso 1 1 calc R U . . .
H60C H 0.533942 0.220126 0.273744 0.054 Uiso 1 1 calc R U . . .
C61 C 0.71602(15) 0.58868(12) 0.41840(5) 0.0248(3) Uani 1 1 d D . . . .
C65 C 1.12030(15) 0.48577(13) 0.15240(5) 0.0267(3) Uani 1 1 d . . . . .
C66 C 0.99953(17) 0.38232(16) 0.14546(6) 0.0377(4) Uani 1 1 d . . . . .
H66A H 0.997158 0.340641 0.114051 0.057 Uiso 1 1 calc R U . . .
H66B H 0.917785 0.400847 0.145563 0.057 Uiso 1 1 calc R U . . .
H66C H 1.006560 0.339466 0.172353 0.057 Uiso 1 1 calc R U . . .
C67 C 1.24781(16) 0.45691(14) 0.14952(6) 0.0306(3) Uani 1 1 d . . . . .
H67A H 1.254114 0.408350 0.173975 0.046 Uiso 1 1 calc R U . . .
H67B H 1.325315 0.522600 0.156136 0.046 Uiso 1 1 calc R U . . .
H67C H 1.245403 0.421372 0.116593 0.046 Uiso 1 1 calc R U . . .
C68 C 1.1057(2) 0.55299(17) 0.11073(6) 0.0421(4) Uani 1 1 d . . . . .
H68A H 1.182148 0.619447 0.114819 0.063 Uiso 1 1 calc R U . . .
H68B H 1.023647 0.570720 0.111674 0.063 Uiso 1 1 calc R U . . .
H68C H 1.102139 0.511754 0.079060 0.063 Uiso 1 1 calc R U . . .
B1 B 0.88216(16) 0.39824(14) 0.31005(6) 0.0232(3) Uani 1 1 d . . . . .
H1A H 0.788608 0.338314 0.325524 0.035 Uiso 1 1 calc R U . . .
H1B H 0.886482 0.364803 0.268584 0.035 Uiso 1 1 calc R U . . .
H1C H 0.870830 0.485794 0.310857 0.035 Uiso 1 1 calc R U . . .
B2 B 0.71486(16) 0.52364(14) 0.21589(6) 0.0234(3) Uani 1 1 d . . . . .
H2A H 0.789907 0.533990 0.185451 0.035 Uiso 1 1 calc R U . . .
H2B H 0.648857 0.430668 0.213935 0.035 Uiso 1 1 calc R U . . .
H2C H 0.777336 0.553872 0.255941 0.035 Uiso 1 1 calc R U . . .
Li3 Li 0.6928(3) 0.4409(2) 0.29266(10) 0.0310(6) Uani 1 1 d . . . . .
Li2 Li 0.9198(3) 0.5142(2) 0.24350(10) 0.0311(6) Uani 1 1 d . . . . .
C64 C 0.8045(3) 0.5225(2) 0.43299(10) 0.0327(6) Uani 0.739(5) 1 d D U P A 1
H64A H 0.748683 0.448558 0.435354 0.049 Uiso 0.739(5) 1 calc R U P A 1
H64B H 0.857264 0.554258 0.464874 0.049 Uiso 0.739(5) 1 calc R U P A 1
H64C H 0.864139 0.522094 0.408097 0.049 Uiso 0.739(5) 1 calc R U P A 1
C62 C 0.6247(3) 0.5886(3) 0.45875(9) 0.0414(8) Uani 0.739(5) 1 d D U P A 1
H62A H 0.562280 0.625992 0.448964 0.062 Uiso 0.739(5) 1 calc R U P A 1
H62B H 0.679009 0.625453 0.489742 0.062 Uiso 0.739(5) 1 calc R U P A 1
H62C H 0.574884 0.514308 0.463109 0.062 Uiso 0.739(5) 1 calc R U P A 1
C63 C 0.8051(4) 0.7039(2) 0.41682(12) 0.0530(10) Uani 0.739(5) 1 d D U P A 1
H63A H 0.859034 0.705997 0.389800 0.079 Uiso 0.739(5) 1 calc R U P A 1
H63B H 0.863681 0.730202 0.447988 0.079 Uiso 0.739(5) 1 calc R U P A 1
H63C H 0.749833 0.749621 0.411641 0.079 Uiso 0.739(5) 1 calc R U P A 1
C64A C 0.7372(14) 0.5043(7) 0.4487(3) 0.056(2) Uani 0.261(5) 1 d D U P A 2
H64D H 0.651429 0.458907 0.456816 0.084 Uiso 0.261(5) 1 calc R U P A 2
H64E H 0.795989 0.539270 0.479124 0.084 Uiso 0.261(5) 1 calc R U P A 2
H64F H 0.778128 0.459731 0.429976 0.084 Uiso 0.261(5) 1 calc R U P A 2
C63A C 0.8486(8) 0.6656(9) 0.4065(3) 0.0422(19) Uani 0.261(5) 1 d D U P A 2
H63D H 0.893083 0.624704 0.387314 0.063 Uiso 0.261(5) 1 calc R U P A 2
H63E H 0.905816 0.700839 0.437119 0.063 Uiso 0.261(5) 1 calc R U P A 2
H63F H 0.831064 0.720057 0.387353 0.063 Uiso 0.261(5) 1 calc R U P A 2
C62A C 0.6448(7) 0.6528(7) 0.4468(3) 0.0346(17) Uani 0.261(5) 1 d D U P A 2
H62D H 0.633384 0.709571 0.427859 0.052 Uiso 0.261(5) 1 calc R U P A 2
H62E H 0.697807 0.685161 0.478550 0.052 Uiso 0.261(5) 1 calc R U P A 2
H62F H 0.557405 0.604808 0.452120 0.052 Uiso 0.261(5) 1 calc R U P A 2
C49 C 0.5758(2) 0.37825(18) -0.02342(7) 0.0392(5) Uani 0.891(3) 1 d D . P B 1
H49A H 0.495893 0.397693 -0.019490 0.059 Uiso 0.891(3) 1 calc R U P B 1
H49B H 0.549997 0.305167 -0.040462 0.059 Uiso 0.891(3) 1 calc R U P B 1
H49C H 0.632951 0.428711 -0.042730 0.059 Uiso 0.891(3) 1 calc R U P B 1
C48 C 0.7780(2) 0.35314(19) 0.02031(8) 0.0416(5) Uani 0.891(3) 1 d D . P B 1
H48A H 0.834610 0.404507 0.001220 0.062 Uiso 0.891(3) 1 calc R U P B 1
H48B H 0.752028 0.280560 0.002712 0.062 Uiso 0.891(3) 1 calc R U P B 1
H48C H 0.827109 0.355268 0.052482 0.062 Uiso 0.891(3) 1 calc R U P B 1
C50 C 0.5644(3) 0.30089(17) 0.05589(8) 0.0461(6) Uani 0.891(3) 1 d D . P B 1
H50A H 0.611259 0.304411 0.088668 0.069 Uiso 0.891(3) 1 calc R U P B 1
H50B H 0.543878 0.228780 0.038359 0.069 Uiso 0.891(3) 1 calc R U P B 1
H50C H 0.481539 0.316310 0.059033 0.069 Uiso 0.891(3) 1 calc R U P B 1
C48A C 0.695(2) 0.3725(15) -0.0235(6) 0.054(5) Uani 0.109(3) 1 d D . P B 2
H48D H 0.662974 0.418330 -0.044190 0.081 Uiso 0.109(3) 1 calc R U P B 2
H48E H 0.656613 0.297425 -0.038274 0.081 Uiso 0.109(3) 1 calc R U P B 2
H48F H 0.791980 0.394663 -0.020631 0.081 Uiso 0.109(3) 1 calc R U P B 2
C49A C 0.4938(14) 0.3386(17) 0.0170(8) 0.055(6) Uani 0.109(3) 1 d D . P B 2
H49D H 0.463382 0.376949 -0.008085 0.083 Uiso 0.109(3) 1 calc R U P B 2
H49E H 0.456395 0.349702 0.047371 0.083 Uiso 0.109(3) 1 calc R U P B 2
H49F H 0.464216 0.261617 0.005312 0.083 Uiso 0.109(3) 1 calc R U P B 2
C50A C 0.6932(19) 0.3099(13) 0.0594(7) 0.050(5) Uani 0.109(3) 1 d D . P B 2
H50D H 0.790440 0.334850 0.066781 0.075 Uiso 0.109(3) 1 calc R U P B 2
H50E H 0.662470 0.236709 0.042233 0.075 Uiso 0.109(3) 1 calc R U P B 2
H50F H 0.653792 0.310271 0.090122 0.075 Uiso 0.109(3) 1 calc R U P B 2
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'
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
_geom_angle_publ_flag
C2 C1 B1 118.64(12) . . ?
C6 C1 C2 116.48(13) . . ?
C6 C1 B1 124.46(13) . . ?
C1 C2 C21 118.75(12) . . ?
C3 C2 C1 122.29(13) . . ?
C3 C2 C21 118.95(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.98(14) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.16(14) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.38(14) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 122.75(13) . . ?
C5 C6 C1 120.66(14) . . ?
C5 C6 C7 116.59(13) . . ?
C8 C7 C6 121.27(13) . . ?
C8 C7 C12 119.00(14) . . ?
C12 C7 C6 119.63(13) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.39(14) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C13 119.55(14) . . ?
C10 C9 C8 117.91(14) . . ?
C10 C9 C13 122.54(14) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.41(14) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 119.67(14) . . ?
C12 C11 C10 117.89(14) . . ?
C12 C11 C17 122.42(14) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.34(14) . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C9 108.97(13) . . ?
C15 C13 C9 112.31(14) . . ?
C15 C13 C14 108.26(17) . . ?
C15 C13 C16 108.20(15) . . ?
C16 C13 C9 110.38(14) . . ?
C16 C13 C14 108.64(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 108.66(14) . . ?
C18 C17 C11 110.15(13) . . ?
C18 C17 C19 108.87(15) . . ?
C20 C17 C11 112.36(14) . . ?
C20 C17 C18 108.12(16) . . ?
C20 C17 C19 108.61(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C21 Li2 116.62(11) . . ?
C22 C21 C2 119.98(13) . . ?
C22 C21 C26 118.87(13) . . ?
C22 C21 Li2 71.52(10) . . ?
C26 C21 C2 121.00(13) . . ?
C26 C21 Li2 78.49(11) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.58(14) . . ?
C21 C22 Li2 75.49(11) . . ?
C23 C22 H22 119.2 . . ?
C23 C22 Li2 76.10(11) . . ?
Li2 C22 H22 120.2 . . ?
C22 C23 C65 119.15(13) . . ?
C22 C23 Li2 70.88(10) . . ?
C24 C23 C22 117.61(13) . . ?
C24 C23 C65 123.15(13) . . ?
C24 C23 Li2 76.90(11) . . ?
C65 C23 Li2 119.36(12) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.63(14) . . ?
C23 C24 Li2 71.27(11) . . ?
C25 C24 H24 118.7 . . ?
C25 C24 Li2 77.74(11) . . ?
Li2 C24 H24 123.8 . . ?
C24 C25 C27 119.56(14) . . ?
C24 C25 Li2 71.05(10) . . ?
C26 C25 C24 117.74(14) . . ?
C26 C25 C27 122.67(14) . . ?
C26 C25 Li2 72.26(10) . . ?
C27 C25 Li2 126.08(11) . . ?
C21 C26 H26 119.2 . . ?
C21 C26 Li2 69.62(10) . . ?
C25 C26 C21 121.53(14) . . ?
C25 C26 H26 119.2 . . ?
C25 C26 Li2 77.03(11) . . ?
Li2 C26 H26 125.9 . . ?
C25 C27 C28 109.33(13) . . ?
C29 C27 C25 109.31(14) . . ?
C29 C27 C28 108.80(16) . . ?
C30 C27 C25 112.67(14) . . ?
C30 C27 C28 108.15(15) . . ?
C30 C27 C29 108.50(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 B2 118.78(12) . . ?
C36 C31 C32 116.48(13) . . ?
C36 C31 B2 124.41(13) . . ?
C31 C32 C51 118.02(12) . . ?
C33 C32 C31 122.11(13) . . ?
C33 C32 C51 119.87(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.03(13) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.16(14) . . ?
C35 C34 H34 120.4 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.23(14) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C37 121.79(13) . . ?
C35 C36 C31 120.85(13) . . ?
C35 C36 C37 117.29(13) . . ?
C38 C37 C36 119.61(13) . . ?
C42 C37 C36 121.41(14) . . ?
C42 C37 C38 118.80(14) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.56(14) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 117.92(15) . . ?
C38 C39 C47 122.16(14) . . ?
C40 C39 C47 119.88(14) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 C39 122.36(14) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 118.01(14) . . ?
C40 C41 C43 123.04(15) . . ?
C42 C41 C43 118.95(15) . . ?
C37 C42 C41 121.35(15) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C41 C43 C44 108.81(15) . . ?
C45 C43 C41 109.88(15) . . ?
C45 C43 C44 110.15(18) . . ?
C45 C43 C46 107.19(17) . . ?
C46 C43 C41 112.26(16) . . ?
C46 C43 C44 108.54(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C48 109.66(14) . . ?
C39 C47 C49A 107.5(7) . . ?
C49 C47 C39 109.22(14) . . ?
C49 C47 C48 108.57(15) . . ?
C50 C47 C39 112.19(15) . . ?
C50 C47 C49 108.74(17) . . ?
C50 C47 C48 108.39(17) . . ?
C48A C47 C39 116.2(7) . . ?
C48A C47 C49A 103.4(11) . . ?
C50A C47 C39 111.3(7) . . ?
C50A C47 C48A 110.9(11) . . ?
C50A C47 C49A 106.9(12) . . ?
C32 C51 Li3 116.43(11) . . ?
C52 C51 C32 119.84(12) . . ?
C52 C51 C56 118.87(13) . . ?
C52 C51 Li3 70.84(10) . . ?
C56 C51 C32 121.01(12) . . ?
C56 C51 Li3 78.07(11) . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.67(13) . . ?
C51 C52 Li3 76.75(11) . . ?
C53 C52 H52 119.2 . . ?
C53 C52 Li3 74.54(10) . . ?
Li3 C52 H52 120.6 . . ?
C52 C53 C57 119.30(13) . . ?
C52 C53 Li3 72.54(10) . . ?
C54 C53 C52 117.77(13) . . ?
C54 C53 C57 122.84(13) . . ?
C54 C53 Li3 76.63(11) . . ?
C57 C53 Li3 117.94(12) . . ?
C53 C54 H54 118.8 . . ?
C53 C54 C55 122.43(13) . . ?
C53 C54 Li3 71.17(10) . . ?
C55 C54 H54 118.8 . . ?
C55 C54 Li3 78.35(11) . . ?
Li3 C54 H54 123.0 . . ?
C54 C55 C61 120.37(13) . . ?
C54 C55 Li3 70.46(10) . . ?
C56 C55 C54 117.87(13) . . ?
C56 C55 C61 121.76(13) . . ?
C56 C55 Li3 73.69(10) . . ?
C61 C55 Li3 126.70(11) . . ?
C51 C56 H56 119.3 . . ?
C51 C56 Li3 70.51(10) . . ?
C55 C56 C51 121.37(13) . . ?
C55 C56 H56 119.3 . . ?
C55 C56 Li3 75.59(10) . . ?
Li3 C56 H56 126.5 . . ?
C53 C57 C59 109.78(12) . . ?
C53 C57 C60 108.22(12) . . ?
C58 C57 C53 112.03(13) . . ?
C58 C57 C59 108.69(14) . . ?
C58 C57 C60 108.51(14) . . ?
C59 C57 C60 109.58(14) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C55 C61 C62 107.91(14) . . ?
C55 C61 C63A 108.1(3) . . ?
C64 C61 C55 110.77(14) . . ?
C64 C61 C62 107.99(18) . . ?
C63 C61 C55 113.24(15) . . ?
C63 C61 C64 108.3(2) . . ?
C63 C61 C62 108.5(2) . . ?
C64A C61 C55 111.5(4) . . ?
C64A C61 C63A 111.8(6) . . ?
C64A C61 C62A 108.8(6) . . ?
C62A C61 C55 107.1(3) . . ?
C62A C61 C63A 109.4(5) . . ?
C66 C65 C23 108.57(13) . . ?
C67 C65 C23 109.44(12) . . ?
C67 C65 C66 109.48(14) . . ?
C68 C65 C23 112.08(14) . . ?
C68 C65 C66 108.69(14) . . ?
C68 C65 C67 108.55(14) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 B1 H1A 109.5 . . ?
C1 B1 H1B 109.5 . . ?
C1 B1 H1C 109.5 . . ?
C1 B1 Li3 153.48(14) . . ?
C1 B1 Li2 113.32(11) . . ?
H1A B1 H1B 109.5 . . ?
H1A B1 H1C 109.5 . . ?
H1B B1 H1C 109.5 . . ?
Li3 B1 H1A 68.0 . . ?
Li3 B1 H1B 95.6 . . ?
Li3 B1 H1C 51.8 . . ?
Li3 B1 Li2 72.90(10) . . ?
Li2 B1 H1A 137.2 . . ?
Li2 B1 H1B 57.4 . . ?
Li2 B1 H1C 53.8 . . ?
C31 B2 H2A 109.5 . . ?
C31 B2 H2B 109.5 . . ?
C31 B2 H2C 109.5 . . ?
C31 B2 Li3 114.65(12) . . ?
C31 B2 Li2 149.90(14) . . ?
H2A B2 H2B 109.5 . . ?
H2A B2 H2C 109.5 . . ?
H2B B2 H2C 109.5 . . ?
Li3 B2 H2A 135.4 . . ?
Li3 B2 H2B 61.5 . . ?
Li3 B2 H2C 49.3 . . ?
Li2 B2 H2A 65.6 . . ?
Li2 B2 H2B 99.7 . . ?
Li2 B2 H2C 51.6 . . ?
Li2 B2 Li3 72.96(10) . . ?
C51 Li3 C54 66.39(8) . . ?
C51 Li3 C55 56.11(8) . . ?
C51 Li3 C56 31.42(6) . . ?
C51 Li3 Li2 114.70(12) . . ?
C52 Li3 C51 32.41(6) . . ?
C52 Li3 C53 32.92(6) . . ?
C52 Li3 C54 57.09(8) . . ?
C52 Li3 C55 66.39(8) . . ?
C52 Li3 C56 56.37(8) . . ?
C52 Li3 Li2 136.24(13) . . ?
C53 Li3 C51 58.22(8) . . ?
C53 Li3 C54 32.19(6) . . ?
C53 Li3 C55 56.98(8) . . ?
C53 Li3 C56 66.53(8) . . ?
C53 Li3 Li2 168.21(14) . . ?
C54 Li3 C55 31.19(6) . . ?
C54 Li3 C56 55.16(7) . . ?
C54 Li3 Li2 157.53(14) . . ?
C55 Li3 Li2 128.90(13) . . ?
C56 Li3 C55 30.71(5) . . ?
C56 Li3 Li2 112.98(12) . . ?
B1 Li3 C51 160.24(15) . . ?
B1 Li3 C52 165.20(15) . . ?
B1 Li3 C53 133.48(13) . . ?
B1 Li3 C54 114.39(12) . . ?
B1 Li3 C55 113.38(12) . . ?
B1 Li3 C56 131.25(13) . . ?
B1 Li3 B2 106.16(12) . . ?
B1 Li3 Li2 56.43(9) . . ?
B2 Li3 C51 71.49(9) . . ?
B2 Li3 C52 85.40(10) . . ?
B2 Li3 C53 117.69(12) . . ?
B2 Li3 C54 137.78(13) . . ?
B2 Li3 C55 119.96(13) . . ?
B2 Li3 C56 89.39(10) . . ?
B2 Li3 Li2 50.92(8) . . ?
C21 Li2 C23 58.74(8) . . ?
C21 Li2 C24 66.72(8) . . ?
C21 Li2 C25 56.47(8) . . ?
C21 Li2 C26 31.89(6) . . ?
C21 Li2 Li3 116.61(12) . . ?
C22 Li2 C21 32.99(6) . . ?
C22 Li2 C23 33.02(6) . . ?
C22 Li2 C24 57.01(8) . . ?
C22 Li2 C25 66.66(8) . . ?
C22 Li2 C26 57.10(8) . . ?
C22 Li2 B1 87.23(10) . . ?
C22 Li2 Li3 137.90(13) . . ?
C23 Li2 C24 31.83(6) . . ?
C23 Li2 C25 56.81(8) . . ?
C23 Li2 C26 66.84(8) . . ?
C23 Li2 Li3 169.13(14) . . ?
C24 Li2 C25 31.21(6) . . ?
C24 Li2 C26 55.29(8) . . ?
C24 Li2 Li3 158.38(14) . . ?
C25 Li2 Li3 130.55(13) . . ?
C26 Li2 C25 30.71(6) . . ?
C26 Li2 Li3 115.05(12) . . ?
B1 Li2 C21 72.29(9) . . ?
B1 Li2 C23 119.77(12) . . ?
B1 Li2 C24 138.97(13) . . ?
B1 Li2 C25 120.34(12) . . ?
B1 Li2 C26 89.83(10) . . ?
B1 Li2 Li3 50.67(9) . . ?
B2 Li2 C21 163.28(15) . . ?
B2 Li2 C22 162.09(15) . . ?
B2 Li2 C23 131.23(13) . . ?
B2 Li2 C24 114.08(12) . . ?
B2 Li2 C25 114.77(13) . . ?
B2 Li2 C26 133.55(14) . . ?
B2 Li2 B1 105.60(12) . . ?
B2 Li2 Li3 56.11(9) . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64A H64D 109.5 . . ?
C61 C64A H64E 109.5 . . ?
C61 C64A H64F 109.5 . . ?
H64D C64A H64E 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C61 C63A H63D 109.5 . . ?
C61 C63A H63E 109.5 . . ?
C61 C63A H63F 109.5 . . ?
H63D C63A H63E 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61 C62A H62D 109.5 . . ?
C61 C62A H62E 109.5 . . ?
C61 C62A H62F 109.5 . . ?
H62D C62A H62E 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C48A H48D 109.5 . . ?
C47 C48A H48E 109.5 . . ?
C47 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C47 C49A H49D 109.5 . . ?
C47 C49A H49E 109.5 . . ?
C47 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C47 C50A H50D 109.5 . . ?
C47 C50A H50E 109.5 . . ?
C47 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(2) . ?
C1 C6 1.409(2) . ?
C1 B1 1.613(2) . ?
C2 C3 1.388(2) . ?
C2 C21 1.497(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(2) . ?
C6 C7 1.492(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.402(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(2) . ?
C9 C10 1.393(2) . ?
C9 C13 1.541(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(2) . ?
C11 C12 1.390(2) . ?
C11 C17 1.538(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.532(3) . ?
C13 C15 1.527(3) . ?
C13 C16 1.528(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.531(2) . ?
C17 C19 1.540(3) . ?
C17 C20 1.528(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.398(2) . ?
C21 C26 1.400(2) . ?
C21 Li2 2.485(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.404(2) . ?
C22 Li2 2.435(3) . ?
C23 C24 1.393(2) . ?
C23 C65 1.538(2) . ?
C23 Li2 2.501(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.409(2) . ?
C24 Li2 2.572(3) . ?
C25 C26 1.393(2) . ?
C25 C27 1.537(2) . ?
C25 Li2 2.658(3) . ?
C26 H26 0.9500 . ?
C26 Li2 2.598(3) . ?
C27 C28 1.539(2) . ?
C27 C29 1.535(2) . ?
C27 C30 1.530(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.425(2) . ?
C31 C36 1.407(2) . ?
C31 B2 1.612(2) . ?
C32 C33 1.391(2) . ?
C32 C51 1.4979(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(2) . ?
C36 C37 1.492(2) . ?
C37 C38 1.404(2) . ?
C37 C42 1.390(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(2) . ?
C39 C40 1.401(2) . ?
C39 C47 1.539(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(2) . ?
C41 C42 1.403(2) . ?
C41 C43 1.535(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.539(3) . ?
C43 C45 1.531(3) . ?
C43 C46 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.537(2) . ?
C47 C48 1.546(3) . ?
C47 C50 1.519(3) . ?
C47 C48A 1.523(15) . ?
C47 C49A 1.592(14) . ?
C47 C50A 1.500(14) . ?
C51 C52 1.3949(19) . ?
C51 C56 1.4011(19) . ?
C51 Li3 2.533(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.401(2) . ?
C52 Li3 2.458(3) . ?
C53 C54 1.398(2) . ?
C53 C57 1.534(2) . ?
C53 Li3 2.484(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.403(2) . ?
C54 Li3 2.553(3) . ?
C55 C56 1.399(2) . ?
C55 C61 1.536(2) . ?
C55 Li3 2.653(3) . ?
C56 H56 0.9500 . ?
C56 Li3 2.629(3) . ?
C57 C58 1.532(2) . ?
C57 C59 1.536(2) . ?
C57 C60 1.543(2) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.528(3) . ?
C61 C62 1.546(3) . ?
C61 C63 1.524(3) . ?
C61 C64A 1.508(8) . ?
C61 C63A 1.540(7) . ?
C61 C62A 1.523(7) . ?
C65 C66 1.536(2) . ?
C65 C67 1.535(2) . ?
C65 C68 1.534(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
B1 H1A 1.2000 . ?
B1 H1B 1.2000 . ?
B1 H1C 1.2000 . ?
B1 Li3 2.288(3) . ?
B1 Li2 2.465(3) . ?
B2 H2A 1.2000 . ?
B2 H2B 1.2000 . ?
B2 H2C 1.2000 . ?
B2 Li3 2.455(3) . ?
B2 Li2 2.296(3) . ?
Li3 Li2 2.828(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C63A H63D 0.9800 . ?
C63A H63E 0.9800 . ?
C63A H63F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48A H48D 0.9800 . ?
C48A H48E 0.9800 . ?
C48A H48F 0.9800 . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C21 C22 -77.75(17) . . . . ?
C1 C2 C21 C26 97.68(17) . . . . ?
C1 C2 C21 Li2 5.35(18) . . . . ?
C1 C6 C7 C8 59.7(2) . . . . ?
C1 C6 C7 C12 -124.16(16) . . . . ?
C2 C1 C6 C5 2.2(2) . . . . ?
C2 C1 C6 C7 -177.27(13) . . . . ?
C2 C1 B1 Li3 -92.6(3) . . . . ?
C2 C1 B1 Li2 5.85(18) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C21 C22 C23 173.87(13) . . . . ?
C2 C21 C22 Li2 110.64(14) . . . . ?
C2 C21 C26 C25 -173.69(13) . . . . ?
C2 C21 C26 Li2 -114.27(14) . . . . ?
C3 C2 C21 C22 103.16(16) . . . . ?
C3 C2 C21 C26 -81.42(18) . . . . ?
C3 C2 C21 Li2 -173.75(13) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -1.4(2) . . . . ?
C4 C5 C6 C7 178.13(14) . . . . ?
C5 C6 C7 C8 -119.80(16) . . . . ?
C5 C6 C7 C12 56.36(19) . . . . ?
C6 C1 C2 C3 -1.4(2) . . . . ?
C6 C1 C2 C21 179.54(13) . . . . ?
C6 C1 B1 Li3 79.8(3) . . . . ?
C6 C1 B1 Li2 178.23(14) . . . . ?
C6 C7 C8 C9 175.45(14) . . . . ?
C6 C7 C12 C11 -177.78(13) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 C13 -176.94(14) . . . . ?
C8 C7 C12 C11 -1.5(2) . . . . ?
C8 C9 C10 C11 -1.3(2) . . . . ?
C8 C9 C13 C14 -63.6(2) . . . . ?
C8 C9 C13 C15 176.48(17) . . . . ?
C8 C9 C13 C16 55.6(2) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C9 C10 C11 C17 177.55(15) . . . . ?
C10 C9 C13 C14 117.43(18) . . . . ?
C10 C9 C13 C15 -2.5(2) . . . . ?
C10 C9 C13 C16 -123.36(17) . . . . ?
C10 C11 C12 C7 2.3(2) . . . . ?
C10 C11 C17 C18 51.8(2) . . . . ?
C10 C11 C17 C19 -67.39(19) . . . . ?
C10 C11 C17 C20 172.40(17) . . . . ?
C12 C7 C8 C9 -0.7(2) . . . . ?
C12 C11 C17 C18 -129.89(16) . . . . ?
C12 C11 C17 C19 110.93(18) . . . . ?
C12 C11 C17 C20 -9.3(2) . . . . ?
C13 C9 C10 C11 177.71(15) . . . . ?
C17 C11 C12 C7 -176.06(14) . . . . ?
C21 C2 C3 C4 178.78(14) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C21 C22 C23 C65 -176.55(13) . . . . ?
C21 C22 C23 Li2 -62.93(14) . . . . ?
C22 C21 C26 C25 1.8(2) . . . . ?
C22 C21 C26 Li2 61.21(13) . . . . ?
C22 C23 C24 C25 1.2(2) . . . . ?
C22 C23 C24 Li2 -59.92(13) . . . . ?
C22 C23 C65 C66 59.41(18) . . . . ?
C22 C23 C65 C67 -60.04(18) . . . . ?
C22 C23 C65 C68 179.47(14) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C23 C24 C25 C27 -179.44(13) . . . . ?
C23 C24 C25 Li2 -58.04(14) . . . . ?
C24 C23 C65 C66 -117.16(16) . . . . ?
C24 C23 C65 C67 123.39(16) . . . . ?
C24 C23 C65 C68 2.9(2) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C24 C25 C26 Li2 -56.39(13) . . . . ?
C24 C25 C27 C28 62.32(19) . . . . ?
C24 C25 C27 C29 -56.7(2) . . . . ?
C24 C25 C27 C30 -177.40(15) . . . . ?
C26 C21 C22 C23 -1.6(2) . . . . ?
C26 C21 C22 Li2 -64.88(14) . . . . ?
C26 C25 C27 C28 -116.01(17) . . . . ?
C26 C25 C27 C29 125.00(17) . . . . ?
C26 C25 C27 C30 4.3(2) . . . . ?
C27 C25 C26 C21 177.87(13) . . . . ?
C27 C25 C26 Li2 121.96(15) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C31 C32 C51 C52 -74.43(17) . . . . ?
C31 C32 C51 C56 99.35(16) . . . . ?
C31 C32 C51 Li3 7.67(17) . . . . ?
C31 C36 C37 C38 53.12(19) . . . . ?
C31 C36 C37 C42 -131.81(15) . . . . ?
C32 C31 C36 C35 4.4(2) . . . . ?
C32 C31 C36 C37 -172.66(13) . . . . ?
C32 C31 B2 Li3 6.58(18) . . . . ?
C32 C31 B2 Li2 -92.0(3) . . . . ?
C32 C33 C34 C35 2.1(2) . . . . ?
C32 C51 C52 C53 172.27(13) . . . . ?
C32 C51 C52 Li3 110.11(14) . . . . ?
C32 C51 C56 C55 -172.15(13) . . . . ?
C32 C51 C56 Li3 -113.81(14) . . . . ?
C33 C32 C51 C52 105.30(16) . . . . ?
C33 C32 C51 C56 -80.92(17) . . . . ?
C33 C32 C51 Li3 -172.60(12) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C31 -2.7(2) . . . . ?
C34 C35 C36 C37 174.43(13) . . . . ?
C35 C36 C37 C38 -123.99(15) . . . . ?
C35 C36 C37 C42 51.07(19) . . . . ?
C36 C31 C32 C33 -2.9(2) . . . . ?
C36 C31 C32 C51 176.80(12) . . . . ?
C36 C31 B2 Li3 179.79(13) . . . . ?
C36 C31 B2 Li2 81.2(3) . . . . ?
C36 C37 C38 C39 174.33(14) . . . . ?
C36 C37 C42 C41 -174.65(14) . . . . ?
C37 C38 C39 C40 0.8(2) . . . . ?
C37 C38 C39 C47 -176.85(14) . . . . ?
C38 C37 C42 C41 0.5(2) . . . . ?
C38 C39 C40 C41 -0.4(2) . . . . ?
C38 C39 C47 C49 117.10(18) . . . . ?
C38 C39 C47 C48 -124.05(17) . . . . ?
C38 C39 C47 C50 -3.5(2) . . . . ?
C38 C39 C47 C48A 171.4(10) . . . . ?
C38 C39 C47 C49A 56.2(9) . . . . ?
C38 C39 C47 C50A -60.5(9) . . . . ?
C39 C40 C41 C42 0.0(2) . . . . ?
C39 C40 C41 C43 179.91(15) . . . . ?
C40 C39 C47 C49 -60.5(2) . . . . ?
C40 C39 C47 C48 58.3(2) . . . . ?
C40 C39 C47 C50 178.83(16) . . . . ?
C40 C39 C47 C48A -6.3(10) . . . . ?
C40 C39 C47 C49A -121.4(9) . . . . ?
C40 C39 C47 C50A 121.9(9) . . . . ?
C40 C41 C42 C37 0.0(2) . . . . ?
C40 C41 C43 C44 -114.2(2) . . . . ?
C40 C41 C43 C45 125.17(18) . . . . ?
C40 C41 C43 C46 6.0(3) . . . . ?
C42 C37 C38 C39 -0.9(2) . . . . ?
C42 C41 C43 C44 65.8(2) . . . . ?
C42 C41 C43 C45 -54.9(2) . . . . ?
C42 C41 C43 C46 -174.07(17) . . . . ?
C43 C41 C42 C37 -179.96(15) . . . . ?
C47 C39 C40 C41 177.36(15) . . . . ?
C51 C32 C33 C34 180.00(13) . . . . ?
C51 C52 C53 C54 0.7(2) . . . . ?
C51 C52 C53 C57 -176.01(13) . . . . ?
C51 C52 C53 Li3 -63.25(14) . . . . ?
C52 C51 C56 C55 1.7(2) . . . . ?
C52 C51 C56 Li3 60.02(13) . . . . ?
C52 C53 C54 C55 0.3(2) . . . . ?
C52 C53 C54 Li3 -61.73(13) . . . . ?
C52 C53 C57 C58 177.88(14) . . . . ?
C52 C53 C57 C59 -61.27(18) . . . . ?
C52 C53 C57 C60 58.29(17) . . . . ?
C53 C54 C55 C56 -0.2(2) . . . . ?
C53 C54 C55 C61 179.62(13) . . . . ?
C53 C54 C55 Li3 -58.58(14) . . . . ?
C54 C53 C57 C58 1.4(2) . . . . ?
C54 C53 C57 C59 122.23(15) . . . . ?
C54 C53 C57 C60 -118.21(16) . . . . ?
C54 C55 C56 C51 -0.8(2) . . . . ?
C54 C55 C56 Li3 -56.71(13) . . . . ?
C54 C55 C61 C64 50.3(2) . . . . ?
C54 C55 C61 C62 -67.7(2) . . . . ?
C54 C55 C61 C63 172.2(2) . . . . ?
C54 C55 C61 C64A 15.3(6) . . . . ?
C54 C55 C61 C63A 138.5(5) . . . . ?
C54 C55 C61 C62A -103.7(4) . . . . ?
C56 C51 C52 C53 -1.6(2) . . . . ?
C56 C51 C52 Li3 -63.80(14) . . . . ?
C56 C55 C61 C64 -129.83(19) . . . . ?
C56 C55 C61 C62 112.1(2) . . . . ?
C56 C55 C61 C63 -8.0(3) . . . . ?
C56 C55 C61 C64A -164.9(6) . . . . ?
C56 C55 C61 C63A -41.6(5) . . . . ?
C56 C55 C61 C62A 76.2(4) . . . . ?
C57 C53 C54 C55 176.84(13) . . . . ?
C57 C53 C54 Li3 114.83(15) . . . . ?
C61 C55 C56 C51 179.38(13) . . . . ?
C61 C55 C56 Li3 123.45(14) . . . . ?
C65 C23 C24 C25 177.79(13) . . . . ?
C65 C23 C24 Li2 116.70(15) . . . . ?
B1 C1 C2 C3 171.59(14) . . . . ?
B1 C1 C2 C21 -7.47(19) . . . . ?
B1 C1 C6 C5 -170.35(14) . . . . ?
B1 C1 C6 C7 10.2(2) . . . . ?
B2 C31 C32 C33 170.82(13) . . . . ?
B2 C31 C32 C51 -9.46(19) . . . . ?
B2 C31 C36 C35 -168.99(14) . . . . ?
B2 C31 C36 C37 14.0(2) . . . . ?
Li3 C51 C52 C53 62.16(14) . . . . ?
Li3 C51 C56 C55 -58.34(14) . . . . ?
Li3 C52 C53 C54 63.93(14) . . . . ?
Li3 C52 C53 C57 -112.75(14) . . . . ?
Li3 C53 C54 C55 62.01(15) . . . . ?
Li3 C53 C57 C58 93.14(16) . . . . ?
Li3 C53 C57 C59 -146.00(13) . . . . ?
Li3 C53 C57 C60 -26.44(17) . . . . ?
Li3 C54 C55 C56 58.35(13) . . . . ?
Li3 C54 C55 C61 -121.80(14) . . . . ?
Li3 C55 C56 C51 55.94(14) . . . . ?
Li3 C55 C61 C64 -37.0(2) . . . . ?
Li3 C55 C61 C62 -155.01(19) . . . . ?
Li3 C55 C61 C63 84.8(3) . . . . ?
Li3 C55 C61 C64A -72.0(6) . . . . ?
Li3 C55 C61 C63A 51.2(5) . . . . ?
Li3 C55 C61 C62A 169.0(4) . . . . ?
Li2 C21 C22 C23 63.23(14) . . . . ?
Li2 C21 C26 C25 -59.42(14) . . . . ?
Li2 C22 C23 C24 63.13(14) . . . . ?
Li2 C22 C23 C65 -113.63(14) . . . . ?
Li2 C23 C24 C25 61.10(15) . . . . ?
Li2 C23 C65 C66 -23.90(18) . . . . ?
Li2 C23 C65 C67 -143.35(13) . . . . ?
Li2 C23 C65 C68 96.16(16) . . . . ?
Li2 C24 C25 C26 57.00(13) . . . . ?
Li2 C24 C25 C27 -121.41(14) . . . . ?
Li2 C25 C26 C21 55.91(14) . . . . ?
Li2 C25 C27 C28 -24.9(2) . . . . ?
Li2 C25 C27 C29 -143.90(15) . . . . ?
Li2 C25 C27 C30 95.39(18) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.644 0.000 0.000 708.0 109.9 '2 C6H14'
2 0.000 0.000 0.500 202.1 48.1 '1 C6H14'
