#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:25:54 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178715 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/26/4082684.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_4082684
loop_
_publ_author_name
'Seven, Ömer'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 High-Yield Syntheses and Reactivity Studies of 1,2-Diborylated and
 1,2,4,5-Tetraborylated Benzenes
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1291
_journal_paper_doi               10.1021/om500104w
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         '2(C15 H31 B2 Li2 O3), C4 H8 O'
_chemical_formula_sum            'C34 H70 B4 Li4 O7'
_chemical_formula_weight         661.90
_chemical_name_systematic        ?
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0131(6)
_cell_length_b                   17.7315(9)
_cell_length_c                   19.4496(14)
_cell_measurement_reflns_used    28349
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.4
_cell_volume                     4143.0(4)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         3.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1453P)²+4.0373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2975
_refine_ls_wR_factor_ref         0.3176
_reflns_number_gt                3362
_reflns_number_total             4265
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om500104w_si_001.cif
_cod_data_source_block           wa1600
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4082684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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
Li2 Li 0.3593(5) 0.5808(3) 0.6376(3) 0.0495(13) Uani 1 1 d .
Li3 Li 0.6560(6) 0.7500 0.5383(4) 0.053(2) Uani 1 2 d S
Li1 Li 0.3755(6) 0.7500 0.6419(3) 0.0389(16) Uani 1 2 d S
B1 B 0.5071(3) 0.6599(2) 0.57853(15) 0.0348(7) Uani 1 1 d .
H1A H 0.511(3) 0.595(2) 0.5918(18) 0.053(10) Uiso 1 1 d .
H1B H 0.548(2) 0.6663(17) 0.5277(15) 0.032(7) Uiso 1 1 d .
H1C H 0.411(3) 0.677(2) 0.5668(17) 0.053(10) Uiso 1 1 d .
B2 B 0.7474(3) 0.6610(2) 0.80100(17) 0.0394(8) Uani 1 1 d .
H2A H 0.843(2) 0.6664(17) 0.7913(15) 0.033(8) Uiso 1 1 d .
H2B H 0.728(3) 0.598(2) 0.795(2) 0.065(11) Uiso 1 1 d .
H2C H 0.730(3) 0.6844(19) 0.8594(16) 0.042(9) Uiso 1 1 d .
C1 C 0.5653(2) 0.70978(16) 0.63878(12) 0.0305(6) Uani 1 1 d .
C2 C 0.6220(2) 0.67347(16) 0.69269(13) 0.0311(6) Uani 1 1 d .
H2D H 0.6206 0.6199 0.6935 0.037 Uiso 1 1 calc R
C3 C 0.6802(2) 0.70992(16) 0.74496(13) 0.0314(6) Uani 1 1 d .
O11 O 0.2855(2) 0.52852(19) 0.56139(15) 0.0750(10) Uani 1 1 d .
C12 C 0.1698(4) 0.5194(4) 0.5520(3) 0.111(2) Uani 1 1 d .
H12A H 0.1291 0.5606 0.5754 0.133 Uiso 1 1 calc R
H12B H 0.1453 0.4708 0.5720 0.133 Uiso 1 1 calc R
C13 C 0.1462(5) 0.5207(5) 0.4791(4) 0.130(3) Uani 1 1 d .
H13A H 0.1113 0.5692 0.4660 0.156 Uiso 1 1 calc R
H13B H 0.0949 0.4792 0.4667 0.156 Uiso 1 1 calc R
C14 C 0.2527(4) 0.5115(5) 0.4444(3) 0.117(3) Uani 1 1 d .
H14A H 0.2547 0.4629 0.4194 0.140 Uiso 1 1 calc R
H14B H 0.2645 0.5528 0.4109 0.140 Uiso 1 1 calc R
C15 C 0.3375(4) 0.5132(4) 0.4967(2) 0.0894(18) Uani 1 1 d .
H15A H 0.3765 0.4640 0.4985 0.107 Uiso 1 1 calc R
H15B H 0.3928 0.5529 0.4860 0.107 Uiso 1 1 calc R
O21 O 0.4193(3) 0.49842(18) 0.69644(14) 0.0756(10) Uani 1 1 d .
C22 C 0.4228(8) 0.5042(4) 0.7702(3) 0.133(3) Uani 1 1 d .
H22A H 0.4502 0.5546 0.7842 0.160 Uiso 1 1 calc R
H22B H 0.3476 0.4967 0.7899 0.160 Uiso 1 1 calc R
C23 C 0.4968(10) 0.4467(6) 0.7938(4) 0.164(4) Uani 1 1 d .
H23A H 0.5563 0.4694 0.8224 0.197 Uiso 1 1 calc R
H23B H 0.4556 0.4099 0.8224 0.197 Uiso 1 1 calc R
C24 C 0.5441(9) 0.4099(7) 0.7370(6) 0.184(5) Uani 1 1 d .
H24A H 0.5198 0.3566 0.7356 0.221 Uiso 1 1 calc R
H24B H 0.6263 0.4112 0.7400 0.221 Uiso 1 1 calc R
C25 C 0.5071(6) 0.4489(3) 0.6764(3) 0.122(3) Uani 1 1 d .
H25A H 0.5693 0.4781 0.6561 0.146 Uiso 1 1 calc R
H25B H 0.4801 0.4124 0.6417 0.146 Uiso 1 1 calc R
O31 O 0.6966(3) 0.7500 0.43652(18) 0.0713(13) Uani 1 2 d S
C32 C 0.6316(7) 0.7500 0.3850(4) 0.250(11) Uani 1 2 d S
H32A H 0.5599 0.7752 0.3953 0.300 Uiso 0.50 1 d PR
H32B H 0.6180 0.6988 0.3667 0.300 Uiso 0.50 1 d PR
C33 C 0.7140(11) 0.8018(9) 0.3304(6) 0.134(6) Uani 0.50 1 d P
H33A H 0.7275 0.8535 0.3478 0.160 Uiso 0.50 1 d PR
H33B H 0.6889 0.8031 0.2819 0.160 Uiso 0.50 1 d PR
C34 C 0.8113(10) 0.7500 0.3439(5) 0.152(5) Uani 1 2 d S
H34A H 0.8823 0.7782 0.3460 0.182 Uiso 0.50 1 d PR
H34B H 0.8162 0.7126 0.3063 0.182 Uiso 0.50 1 d PR
C35 C 0.7926(9) 0.7156(7) 0.4047(5) 0.101(4) Uani 0.50 1 d P
H35A H 0.7782 0.6613 0.3970 0.122 Uiso 0.50 1 d PR
H35B H 0.8581 0.7206 0.4353 0.122 Uiso 0.50 1 d PR
O41 O 0.8140(3) 0.7500 0.56485(18) 0.0643(11) Uani 1 2 d S
C42 C 0.8714(4) 0.8144(4) 0.5940(4) 0.113(2) Uani 1 1 d .
H42A H 0.8968 0.8490 0.5572 0.135 Uiso 1 1 calc R
H42B H 0.8218 0.8425 0.6256 0.135 Uiso 1 1 calc R
C43 C 0.9627(6) 0.7845(7) 0.6299(5) 0.235(9) Uani 1 1 d .
H43A H 1.0324 0.8028 0.6085 0.282 Uiso 1 1 calc R
H43B H 0.9609 0.8028 0.6779 0.282 Uiso 1 1 calc R
O51 O 0.1211(8) 0.7500 0.4225(6) 0.227(5) Uani 1 2 d S
C52 C 0.2181(7) 0.7500 0.4684(4) 0.111(3) Uani 1 2 d S
H52A H 0.2179 0.7954 0.4981 0.133 Uiso 1 1 d R
C53 C 0.3148(8) 0.7500 0.4234(4) 0.119(3) Uani 1 2 d S
H53A H 0.3609 0.7954 0.4317 0.142 Uiso 1 1 d R
C54 C 0.2755(12) 0.7500 0.3585(5) 0.189(7) Uani 1 2 d S
H54A H 0.3036 0.7951 0.3341 0.227 Uiso 1 1 d R
C55 C 0.1659(15) 0.7500 0.3564(6) 0.201(8) Uani 1 2 d S
H55A H 0.1396 0.7048 0.3314 0.242 Uiso 1 1 d 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'
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
O11 Li2 O21 104.5(3) . .
O11 Li2 B2 115.0(3) . 6_557
O21 Li2 B2 111.6(3) . 6_557
O11 Li2 B1 103.6(3) . .
O21 Li2 B1 114.4(3) . .
B2 Li2 B1 107.7(3) 6_557 .
O11 Li2 Li1 121.5(3) . .
O21 Li2 Li1 133.9(3) . .
B2 Li2 Li1 53.5(2) 6_557 .
B1 Li2 Li1 54.29(19) . .
O11 Li2 H1A 97.4(10) . .
O21 Li2 H1A 90.9(11) . .
B2 Li2 H1A 132.6(11) 6_557 .
B1 Li2 H1A 27.5(10) . .
Li1 Li2 H1A 80.6(11) . .
O11 Li2 H1C 91.2(9) . .
O21 Li2 H1C 143.0(10) . .
B2 Li2 H1C 90.5(9) 6_557 .
B1 Li2 H1C 28.6(9) . .
Li1 Li2 H1C 41.5(9) . .
H1A Li2 H1C 53.5(13) . .
O41 Li3 O31 91.4(3) . .
O41 Li3 C1 103.2(3) . 8_575
O31 Li3 C1 156.8(3) . 8_575
O41 Li3 C1 103.2(3) . .
O31 Li3 C1 156.8(3) . .
C1 Li3 C1 35.35(18) 8_575 .
O41 Li3 B1 127.1(3) . 8_575
O31 Li3 B1 118.1(3) . 8_575
C1 Li3 B1 38.80(13) 8_575 8_575
C1 Li3 B1 66.7(2) . 8_575
O41 Li3 B1 127.1(3) . .
O31 Li3 B1 118.1(3) . .
C1 Li3 B1 66.7(2) 8_575 .
C1 Li3 B1 38.80(13) . .
B1 Li3 B1 78.6(3) 8_575 .
O41 Li3 H1B 131.3(9) . .
O31 Li3 H1B 93.2(9) . .
C1 Li3 H1B 90.6(9) 8_575 .
C1 Li3 H1B 63.6(9) . .
B1 Li3 H1B 92.4(9) 8_575 .
B1 Li3 H1B 25.0(9) . .
C1 Li1 C1 34.72(17) 8_575 .
C1 Li1 B2 142.9(3) 8_575 6_557
C1 Li1 B2 114.55(17) . 6_557
C1 Li1 B2 114.54(17) 8_575 3_466
C1 Li1 B2 142.9(3) . 3_466
B2 Li1 B2 79.5(3) 6_557 3_466
C1 Li1 B1 38.13(12) 8_575 8_575
C1 Li1 B1 65.50(19) . 8_575
B2 Li1 B1 177.9(3) 6_557 8_575
B2 Li1 B1 101.66(11) 3_466 8_575
C1 Li1 B1 65.50(19) 8_575 .
C1 Li1 B1 38.13(12) . .
B2 Li1 B1 101.66(11) 6_557 .
B2 Li1 B1 177.9(3) 3_466 .
B1 Li1 B1 77.1(2) 8_575 .
C1 Li1 Li2 76.31(16) 8_575 8_575
C1 Li1 Li2 111.0(2) . 8_575
B2 Li1 Li2 127.6(3) 6_557 8_575
B2 Li1 Li2 48.25(13) 3_466 8_575
B1 Li1 Li2 53.48(14) 8_575 8_575
B1 Li1 Li2 130.4(3) . 8_575
C1 Li1 Li2 111.0(2) 8_575 .
C1 Li1 Li2 76.31(15) . .
B2 Li1 Li2 48.25(13) 6_557 .
B2 Li1 Li2 127.6(3) 3_466 .
B1 Li1 Li2 130.4(3) 8_575 .
B1 Li1 Li2 53.48(14) . .
Li2 Li1 Li2 171.9(3) 8_575 .
C1 Li1 H1C 88.3(11) 8_575 .
C1 Li1 H1C 65.4(10) . .
B2 Li1 H1C 92.8(11) 6_557 .
B2 Li1 H1C 151.2(11) 3_466 .
B1 Li1 H1C 85.3(11) 8_575 .
B1 Li1 H1C 27.5(10) . .
Li2 Li1 H1C 129.7(11) 8_575 .
Li2 Li1 H1C 49.4(10) . .
C1 B1 Li3 64.8(2) . .
C1 B1 Li2 106.0(2) . .
Li3 B1 Li2 170.6(2) . .
C1 B1 Li1 65.14(19) . .
Li3 B1 Li1 101.06(19) . .
Li2 B1 Li1 72.23(17) . .
C1 B1 H1A 110.9(17) . .
Li3 B1 H1A 131.0(17) . .
Li2 B1 H1A 52.5(17) . .
Li1 B1 H1A 121.9(17) . .
C1 B1 H1B 113.4(16) . .
Li3 B1 H1B 49.2(16) . .
Li2 B1 H1B 140.2(16) . .
Li1 B1 H1B 129.6(16) . .
H1A B1 H1B 106(2) . .
C1 B1 H1C 113.9(17) . .
Li3 B1 H1C 117.0(17) . .
Li2 B1 H1C 64.0(17) . .
Li1 B1 H1C 49.2(16) . .
H1A B1 H1C 109(2) . .
H1B B1 H1C 103(2) . .
C3 B2 Li2 168.8(3) . 6_657
C3 B2 Li1 105.8(2) . 6_657
Li2 B2 Li1 78.3(2) 6_657 6_657
C3 B2 H2A 109.7(15) . .
Li2 B2 H2A 63.9(15) 6_657 .
Li1 B2 H2A 53.6(15) 6_657 .
C3 B2 H2B 111(2) . .
Li2 B2 H2B 65(2) 6_657 .
Li1 B2 H2B 143(2) 6_657 .
H2A B2 H2B 106(3) . .
C3 B2 H2C 110.9(15) . .
Li2 B2 H2C 80.2(15) 6_657 .
Li1 B2 H2C 58.4(16) 6_657 .
H2A B2 H2C 107(2) . .
H2B B2 H2C 113(3) . .
C2 C1 C1 117.24(16) . 8_575
C2 C1 B1 119.8(3) . .
C1 C1 B1 122.95(16) 8_575 .
C2 C1 Li3 122.3(2) . .
C1 C1 Li3 72.32(9) 8_575 .
B1 C1 Li3 76.4(2) . .
C2 C1 Li1 125.5(2) . .
C1 C1 Li1 72.64(9) 8_575 .
B1 C1 Li1 76.74(19) . .
Li3 C1 Li1 111.9(2) . .
C3 C2 C1 125.1(3) . .
C3 C2 H2D 117.5 . .
C1 C2 H2D 117.5 . .
C2 C3 C3 117.65(16) . 8_575
C2 C3 B2 119.7(3) . .
C3 C3 B2 122.63(17) 8_575 .
C12 O11 C15 107.1(3) . .
C12 O11 Li2 126.7(3) . .
C15 O11 Li2 123.9(3) . .
O11 C12 C13 108.6(4) . .
O11 C12 H12A 110.0 . .
C13 C12 H12A 110.0 . .
O11 C12 H12B 110.0 . .
C13 C12 H12B 110.0 . .
H12A C12 H12B 108.4 . .
C12 C13 C14 106.3(5) . .
C12 C13 H13A 110.5 . .
C14 C13 H13A 110.5 . .
C12 C13 H13B 110.5 . .
C14 C13 H13B 110.5 . .
H13A C13 H13B 108.7 . .
C15 C14 C13 106.9(5) . .
C15 C14 H14A 110.3 . .
C13 C14 H14A 110.3 . .
C15 C14 H14B 110.3 . .
C13 C14 H14B 110.3 . .
H14A C14 H14B 108.6 . .
O11 C15 C14 108.5(4) . .
O11 C15 H15A 110.0 . .
C14 C15 H15A 110.0 . .
O11 C15 H15B 110.0 . .
C14 C15 H15B 110.0 . .
H15A C15 H15B 108.4 . .
C25 O21 C22 107.1(5) . .
C25 O21 Li2 124.2(3) . .
C22 O21 Li2 122.1(4) . .
C23 C22 O21 106.7(6) . .
C23 C22 H22A 110.4 . .
O21 C22 H22A 110.4 . .
C23 C22 H22B 110.4 . .
O21 C22 H22B 110.4 . .
H22A C22 H22B 108.6 . .
C24 C23 C22 109.3(7) . .
C24 C23 H23A 109.8 . .
C22 C23 H23A 109.8 . .
C24 C23 H23B 109.8 . .
C22 C23 H23B 109.8 . .
H23A C23 H23B 108.3 . .
C23 C24 C25 107.3(7) . .
C23 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
C23 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.5 . .
O21 C25 C24 107.5(6) . .
O21 C25 H25A 110.2 . .
C24 C25 H25A 110.2 . .
O21 C25 H25B 110.2 . .
C24 C25 H25B 110.2 . .
H25A C25 H25B 108.5 . .
C32 O31 C35 98.9(6) . .
C32 O31 C35 98.9(6) . 8_575
C35 O31 C35 50.0(10) . 8_575
C32 O31 Li3 128.2(5) . .
C35 O31 Li3 127.4(5) . .
C35 O31 Li3 127.4(5) 8_575 .
O31 C32 C33 97.7(7) . 8_575
O31 C32 C33 97.7(7) . .
C33 C32 C33 64.6(10) 8_575 .
O31 C32 H32A 112.1 . .
C33 C32 H32A 150.0 8_575 .
C33 C32 H32A 112.6 . .
O31 C32 H32B 112.7 . .
C33 C32 H32B 51.7 8_575 .
C33 C32 H32B 111.2 . .
H32A C32 H32B 110.1 . .
C34 C33 C32 90.7(7) . .
C34 C33 C35 48.1(6) . 8_575
C32 C33 C35 72.9(5) . 8_575
C34 C33 C33 52.5(7) . 8_575
C32 C33 C33 57.7(5) . 8_575
C35 C33 C33 79.8(6) 8_575 8_575
C34 C33 H33A 112.0 . .
C32 C33 H33A 112.1 . .
C35 C33 H33A 78.0 8_575 .
C33 C33 H33A 157.6 8_575 .
C34 C33 H33B 114.6 . .
C32 C33 H33B 115.2 . .
C35 C33 H33B 162.3 8_575 .
C33 C33 H33B 91.3 8_575 .
H33A C33 H33B 110.8 . .
C35 C34 C35 53.7(11) 8_575 .
C35 C34 C33 107.4(8) 8_575 8_575
C35 C34 C33 75.5(8) . 8_575
C35 C34 C33 75.5(8) 8_575 .
C35 C34 C33 107.4(8) . .
C33 C34 C33 74.9(15) 8_575 .
C35 C34 H34A 83.1 8_575 .
C35 C34 H34A 109.7 . .
C33 C34 H34A 169.1 8_575 .
C33 C34 H34A 111.5 . .
C35 C34 H34B 164.0 8_575 .
C35 C34 H34B 110.8 . .
C33 C34 H34B 60.6 8_575 .
C33 C34 H34B 108.9 . .
H34A C34 H34B 108.5 . .
C35 C35 C34 63.2(5) 8_575 .
C35 C35 O31 65.0(5) 8_575 .
C34 C35 O31 108.5(7) . .
C35 C35 C33 100.2(6) 8_575 8_575
C34 C35 C33 56.4(7) . 8_575
O31 C35 C33 89.9(7) . 8_575
C35 C35 H35A 166.6 8_575 .
C34 C35 H35A 109.6 . .
O31 C35 H35A 109.7 . .
C33 C35 H35A 67.0 8_575 .
C35 C35 H35B 84.9 8_575 .
C34 C35 H35B 110.7 . .
O31 C35 H35B 109.9 . .
C33 C35 H35B 159.8 8_575 .
H35A C35 H35B 108.5 . .
C42 O41 C42 104.0(6) 8_575 .
C42 O41 Li3 124.2(3) 8_575 .
C42 O41 Li3 124.2(3) . .
C43 C42 O41 105.5(6) . .
C43 C42 H42A 110.6 . .
O41 C42 H42A 110.6 . .
C43 C42 H42B 110.6 . .
O41 C42 H42B 110.6 . .
H42A C42 H42B 108.8 . .
C43 C43 C42 112.2(5) 8_575 .
C43 C43 H43A 109.2 8_575 .
C42 C43 H43A 109.2 . .
C43 C43 H43B 109.2 8_575 .
C42 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
C55 O51 C52 104.7(9) . .
C53 C52 O51 105.6(8) . .
C53 C52 H52A 110.7 . .
O51 C52 H52A 110.6 . .
C54 C53 C52 106.5(9) . .
C54 C53 H53A 110.4 . .
C52 C53 H53A 110.5 . .
C55 C54 C53 112.3(10) . .
C55 C54 H54A 109.0 . .
C53 C54 H54A 109.3 . .
C54 C55 O51 111.0(9) . .
C54 C55 H55A 109.6 . .
O51 C55 H55A 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li2 O11 1.961(6) .
Li2 O21 1.991(7) .
Li2 B2 2.291(6) 6_557
Li2 B1 2.538(7) .
Li2 Li1 3.007(6) .
Li2 H1A 2.04(4) .
Li2 H1C 2.28(4) .
Li3 O41 1.968(8) .
Li3 O31 2.039(8) .
Li3 C1 2.349(7) 8_575
Li3 C1 2.349(7) .
Li3 B1 2.523(6) 8_575
Li3 B1 2.523(6) .
Li3 H1B 1.98(3) .
Li1 C1 2.390(7) 8_575
Li1 C1 2.390(7) .
Li1 B2 2.468(6) 6_557
Li1 B2 2.468(6) 3_466
Li1 B1 2.564(6) 8_575
Li1 B1 2.564(6) .
Li1 Li2 3.007(6) 8_575
Li1 H1C 1.99(4) .
B1 C1 1.626(4) .
B1 H1A 1.19(4) .
B1 H1B 1.11(3) .
B1 H1C 1.22(4) .
B2 C3 1.610(4) .
B2 Li2 2.291(6) 6_657
B2 Li1 2.468(6) 6_657
B2 H2A 1.16(3) .
B2 H2B 1.14(4) .
B2 H2C 1.23(3) .
C1 C2 1.407(4) .
C1 C1 1.426(6) 8_575
C2 C3 1.393(4) .
C2 H2D 0.9500 .
C3 C3 1.421(6) 8_575
O11 C12 1.412(5) .
O11 C15 1.431(5) .
C12 C13 1.445(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.456(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.440(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O21 C25 1.427(6) .
O21 C22 1.440(6) .
C22 C23 1.429(11) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.403(12) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.437(10) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
O31 C32 1.270(9) .
O31 C35 1.443(9) .
O31 C35 1.443(9) 8_575
C32 C33 1.719(13) 8_575
C32 C33 1.719(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.510(14) .
C33 C35 1.755(16) 8_575
C33 C33 1.84(3) 8_575
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.349(11) 8_575
C34 C35 1.349(11) .
C34 C33 1.510(14) 8_575
C34 H34A 0.9900 .
C34 H34B 0.9901 .
C35 C35 1.22(2) 8_575
C35 C33 1.755(16) 8_575
C35 H35A 0.9901 .
C35 H35B 0.9901 .
O41 C42 1.450(6) 8_575
O41 C42 1.450(6) .
C42 C43 1.404(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C43 1.22(2) 8_575
C43 H43A 0.9900 .
C43 H43B 0.9900 .
O51 C55 1.394(16) .
O51 C52 1.468(12) .
C52 C53 1.454(12) .
C52 H52A 0.9900 .
C53 C54 1.348(13) .
C53 H53A 0.9901 .
C54 C55 1.317(18) .
C54 H54A 0.9900 .
C55 H55A 0.9900 .
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_4
O11 Li2 Li1 C1 -117.3(3) . 8_575
O21 Li2 Li1 C1 57.6(5) . 8_575
B2 Li2 Li1 C1 143.3(3) 6_557 8_575
B1 Li2 Li1 C1 -33.1(2) . 8_575
O11 Li2 Li1 C1 -118.4(3) . .
O21 Li2 Li1 C1 56.6(4) . .
B2 Li2 Li1 C1 142.2(3) 6_557 .
B1 Li2 Li1 C1 -34.20(14) . .
O11 Li2 Li1 B2 99.4(3) . 6_557
O21 Li2 Li1 B2 -85.6(4) . 6_557
B1 Li2 Li1 B2 -176.4(3) . 6_557
O11 Li2 Li1 B2 93.6(4) . 3_466
O21 Li2 Li1 B2 -91.4(5) . 3_466
B2 Li2 Li1 B2 -5.8(3) 6_557 3_466
B1 Li2 Li1 B2 177.8(4) . 3_466
O11 Li2 Li1 B1 -78.6(5) . 8_575
O21 Li2 Li1 B1 96.4(5) . 8_575
B2 Li2 Li1 B1 -177.9(4) 6_557 8_575
B1 Li2 Li1 B1 5.6(3) . 8_575
O11 Li2 Li1 B1 -84.2(3) . .
O21 Li2 Li1 B1 90.8(4) . .
B2 Li2 Li1 B1 176.4(3) 6_557 .
O11 Li2 Li1 Li2 37(3) . 8_575
O21 Li2 Li1 Li2 -148(2) . 8_575
B2 Li2 Li1 Li2 -62(2) 6_557 8_575
B1 Li2 Li1 Li2 121(2) . 8_575
O41 Li3 B1 C1 61.2(4) . .
O31 Li3 B1 C1 177.1(3) . .
C1 Li3 B1 C1 -28.07(16) 8_575 .
B1 Li3 B1 C1 -66.9(2) 8_575 .
O41 Li3 B1 Li2 73.0(15) . .
O31 Li3 B1 Li2 -171.1(14) . .
C1 Li3 B1 Li2 -16.3(16) 8_575 .
C1 Li3 B1 Li2 11.8(15) . .
B1 Li3 B1 Li2 -55.2(16) 8_575 .
O41 Li3 B1 Li1 116.8(4) . .
O31 Li3 B1 Li1 -127.3(3) . .
C1 Li3 B1 Li1 27.5(2) 8_575 .
C1 Li3 B1 Li1 55.6(2) . .
B1 Li3 B1 Li1 -11.4(3) 8_575 .
O11 Li2 B1 C1 175.8(3) . .
O21 Li2 B1 C1 -71.1(3) . .
B2 Li2 B1 C1 53.6(3) 6_557 .
Li1 Li2 B1 C1 56.6(2) . .
O11 Li2 B1 Li3 164.7(14) . .
O21 Li2 B1 Li3 -82.2(15) . .
B2 Li2 B1 Li3 42.5(16) 6_557 .
Li1 Li2 B1 Li3 45.5(15) . .
O11 Li2 B1 Li1 119.2(3) . .
O21 Li2 B1 Li1 -127.7(3) . .
B2 Li2 B1 Li1 -3.0(2) 6_557 .
C1 Li1 B1 C1 28.08(15) 8_575 .
B2 Li1 B1 C1 -115.1(3) 6_557 .
B2 Li1 B1 C1 120(7) 3_466 .
B1 Li1 B1 C1 66.6(2) 8_575 .
Li2 Li1 B1 C1 71.2(4) 8_575 .
Li2 Li1 B1 C1 -117.8(2) . .
C1 Li1 B1 Li3 -27.3(2) 8_575 .
C1 Li1 B1 Li3 -55.4(2) . .
B2 Li1 B1 Li3 -170.4(3) 6_557 .
B2 Li1 B1 Li3 64(7) 3_466 .
B1 Li1 B1 Li3 11.2(3) 8_575 .
Li2 Li1 B1 Li3 15.9(4) 8_575 .
Li2 Li1 B1 Li3 -173.2(3) . .
C1 Li1 B1 Li2 145.9(2) 8_575 .
C1 Li1 B1 Li2 117.8(2) . .
B2 Li1 B1 Li2 2.7(2) 6_557 .
B2 Li1 B1 Li2 -122(7) 3_466 .
B1 Li1 B1 Li2 -175.6(2) 8_575 .
Li2 Li1 B1 Li2 -170.9(5) 8_575 .
Li3 B1 C1 C2 -119.7(3) . .
Li2 B1 C1 C2 62.3(3) . .
Li1 B1 C1 C2 123.5(3) . .
Li3 B1 C1 C1 58.05(17) . 8_575
Li2 B1 C1 C1 -119.96(18) . 8_575
Li1 B1 C1 C1 -58.79(15) . 8_575
Li2 B1 C1 Li3 -178.0(2) . .
Li1 B1 C1 Li3 -116.8(2) . .
Li3 B1 C1 Li1 116.8(2) . .
Li2 B1 C1 Li1 -61.2(2) . .
O41 Li3 C1 C2 -17.2(3) . .
O31 Li3 C1 C2 110.4(9) . .
C1 Li3 C1 C2 -111.5(2) 8_575 .
B1 Li3 C1 C2 -142.2(3) 8_575 .
B1 Li3 C1 C2 116.8(3) . .
O41 Li3 C1 C1 94.30(13) . 8_575
O31 Li3 C1 C1 -138.0(9) . 8_575
B1 Li3 C1 C1 -30.64(10) 8_575 8_575
B1 Li3 C1 C1 -131.64(17) . 8_575
O41 Li3 C1 B1 -134.05(17) . .
O31 Li3 C1 B1 -6.4(8) . .
C1 Li3 C1 B1 131.64(17) 8_575 .
B1 Li3 C1 B1 101.0(3) 8_575 .
O41 Li3 C1 Li1 156.54(14) . .
O31 Li3 C1 Li1 -75.8(8) . .
C1 Li3 C1 Li1 62.24(18) 8_575 .
B1 Li3 C1 Li1 31.6(2) 8_575 .
B1 Li3 C1 Li1 -69.40(18) . .
C1 Li1 C1 C2 111.5(2) 8_575 .
B2 Li1 C1 C2 -40.1(4) 6_557 .
B2 Li1 C1 C2 65.7(4) 3_466 .
B1 Li1 C1 C2 142.2(3) 8_575 .
B1 Li1 C1 C2 -117.3(3) . .
Li2 Li1 C1 C2 113.3(3) 8_575 .
Li2 Li1 C1 C2 -70.3(3) . .
B2 Li1 C1 C1 -151.6(3) 6_557 8_575
B2 Li1 C1 C1 -45.8(3) 3_466 8_575
B1 Li1 C1 C1 30.68(10) 8_575 8_575
B1 Li1 C1 C1 131.24(17) . 8_575
Li2 Li1 C1 C1 1.81(19) 8_575 8_575
Li2 Li1 C1 C1 178.26(18) . 8_575
C1 Li1 C1 B1 -131.24(17) 8_575 .
B2 Li1 C1 B1 77.2(3) 6_557 .
B2 Li1 C1 B1 -177.0(4) 3_466 .
B1 Li1 C1 B1 -100.6(2) 8_575 .
Li2 Li1 C1 B1 -129.4(3) 8_575 .
Li2 Li1 C1 B1 47.0(2) . .
C1 Li1 C1 Li3 -62.05(18) 8_575 .
B2 Li1 C1 Li3 146.4(2) 6_557 .
B2 Li1 C1 Li3 -107.9(4) 3_466 .
B1 Li1 C1 Li3 -31.4(2) 8_575 .
B1 Li1 C1 Li3 69.2(2) . .
Li2 Li1 C1 Li3 -60.2(3) 8_575 .
Li2 Li1 C1 Li3 116.2(2) . .
C1 C1 C2 C3 -1.6(3) 8_575 .
B1 C1 C2 C3 176.3(2) . .
Li3 C1 C2 C3 83.9(3) . .
Li1 C1 C2 C3 -89.0(3) . .
C1 C2 C3 C3 1.6(3) . 8_575
C1 C2 C3 B2 -176.5(2) . .
Li2 B2 C3 C2 54.1(15) 6_657 .
Li1 B2 C3 C2 163.9(3) 6_657 .
Li2 B2 C3 C3 -123.8(14) 6_657 8_575
Li1 B2 C3 C3 -14.0(3) 6_657 8_575
O21 Li2 O11 C12 104.7(5) . .
B2 Li2 O11 C12 -18.0(7) 6_557 .
B1 Li2 O11 C12 -135.3(5) . .
Li1 Li2 O11 C12 -79.1(6) . .
O21 Li2 O11 C15 -94.8(5) . .
B2 Li2 O11 C15 142.4(4) 6_557 .
B1 Li2 O11 C15 25.2(5) . .
Li1 Li2 O11 C15 81.4(5) . .
C15 O11 C12 C13 -16.9(8) . .
Li2 O11 C12 C13 146.3(5) . .
O11 C12 C13 C14 14.3(9) . .
C12 C13 C14 C15 -6.1(9) . .
C12 O11 C15 C14 12.9(7) . .
Li2 O11 C15 C14 -150.8(5) . .
C13 C14 C15 O11 -4.1(8) . .
O11 Li2 O21 C25 67.7(6) . .
B2 Li2 O21 C25 -167.5(5) 6_557 .
B1 Li2 O21 C25 -44.9(6) . .
Li1 Li2 O21 C25 -107.9(6) . .
O11 Li2 O21 C22 -144.5(5) . .
B2 Li2 O21 C22 -19.6(6) 6_557 .
B1 Li2 O21 C22 102.9(6) . .
Li1 Li2 O21 C22 39.9(7) . .
C25 O21 C22 C23 -11.7(9) . .
Li2 O21 C22 C23 -164.3(6) . .
O21 C22 C23 C24 4.1(12) . .
C22 C23 C24 C25 5.1(14) . .
C22 O21 C25 C24 14.9(9) . .
Li2 O21 C25 C24 166.7(7) . .
C23 C24 C25 O21 -12.4(12) . .
O41 Li3 O31 C32 180.000(2) . .
C1 Li3 O31 C32 -50.4(8) 8_575 .
C1 Li3 O31 C32 50.4(8) . .
B1 Li3 O31 C32 -45.9(2) 8_575 .
B1 Li3 O31 C32 45.9(2) . .
O41 Li3 O31 C35 32.1(7) . .
C1 Li3 O31 C35 161.7(9) 8_575 .
C1 Li3 O31 C35 -97.5(12) . .
B1 Li3 O31 C35 166.2(7) 8_575 .
B1 Li3 O31 C35 -102.0(8) . .
O41 Li3 O31 C35 -32.1(7) . 8_575
C1 Li3 O31 C35 97.5(12) 8_575 8_575
C1 Li3 O31 C35 -161.7(9) . 8_575
B1 Li3 O31 C35 102.0(8) 8_575 8_575
B1 Li3 O31 C35 -166.2(7) . 8_575
C35 O31 C32 C33 7.3(7) . 8_575
C35 O31 C32 C33 57.9(7) 8_575 8_575
Li3 O31 C32 C33 -147.4(5) . 8_575
C35 O31 C32 C33 -57.9(7) . .
C35 O31 C32 C33 -7.3(7) 8_575 .
Li3 O31 C32 C33 147.4(5) . .
O31 C32 C33 C34 51.6(8) . .
C33 C32 C33 C34 -43.3(10) 8_575 .
O31 C32 C33 C35 6.2(6) . 8_575
C33 C32 C33 C35 -88.6(7) 8_575 8_575
O31 C32 C33 C33 94.9(4) . 8_575
C32 C33 C34 C35 -66.0(7) . 8_575
C33 C33 C34 C35 -112.9(6) 8_575 8_575
C32 C33 C34 C35 -22.2(11) . .
C35 C33 C34 C35 43.8(10) 8_575 .
C33 C33 C34 C35 -69.1(8) 8_575 .
C32 C33 C34 C33 46.9(9) . 8_575
C35 C33 C34 C33 112.9(6) 8_575 8_575
C33 C34 C35 C35 -125.0(8) 8_575 8_575
C33 C34 C35 C35 -56.2(8) . 8_575
C35 C34 C35 O31 48.0(11) 8_575 .
C33 C34 C35 O31 -77.0(10) 8_575 .
C33 C34 C35 O31 -8.2(14) . .
C35 C34 C35 C33 125.0(8) 8_575 8_575
C33 C34 C35 C33 68.8(14) . 8_575
C32 O31 C35 C35 94.2(3) . 8_575
Li3 O31 C35 C35 -110.9(6) . 8_575
C32 O31 C35 C34 47.1(10) . .
C35 O31 C35 C34 -47.0(11) 8_575 .
Li3 O31 C35 C34 -157.9(6) . .
C32 O31 C35 C33 -7.1(7) . 8_575
C35 O31 C35 C33 -101.3(7) 8_575 8_575
Li3 O31 C35 C33 147.9(6) . 8_575
O31 Li3 O41 C42 -107.8(4) . 8_575
C1 Li3 O41 C42 90.4(4) 8_575 8_575
C1 Li3 O41 C42 54.1(5) . 8_575
B1 Li3 O41 C42 124.8(4) 8_575 8_575
B1 Li3 O41 C42 19.7(6) . 8_575
O31 Li3 O41 C42 107.8(4) . .
C1 Li3 O41 C42 -54.1(5) 8_575 .
C1 Li3 O41 C42 -90.4(4) . .
B1 Li3 O41 C42 -19.7(6) 8_575 .
B1 Li3 O41 C42 -124.8(4) . .
C42 O41 C42 C43 6.7(8) 8_575 .
Li3 O41 C42 C43 157.0(6) . .
O41 C42 C43 C43 -4.4(6) . 8_575
C55 O51 C52 C53 0.000(2) . .
O51 C52 C53 C54 0.000(2) . .
C52 C53 C54 C55 0.000(2) . .
C53 C54 C55 O51 0.000(2) . .
C52 O51 C55 C54 0.000(2) . .
