#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:16:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178686 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079753.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_4079753
loop_
_publ_author_name
'Braunschweig, Holger'
'Hörl, Christian'
'Hupp, Florian'
'Radacki, Krzysztof'
'Wahler, Johannes'
_publ_section_title
;
 Borole-Derived Spirocyclic Tetraorganoborate
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8463
_journal_paper_doi               10.1021/om301070q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C76 H80 B Li O5'
_chemical_formula_sum            'C76 H80 B Li O5'
_chemical_formula_weight         1091.15
_chemical_name_common
;
?
;
_chemical_name_systematic
; 
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.171(3)
_cell_angle_beta                 90.824(3)
_cell_angle_gamma                102.053(3)
_cell_formula_units_Z            2
_cell_length_a                   12.8039(8)
_cell_length_b                   14.2107(9)
_cell_length_c                   17.4436(11)
_cell_measurement_reflns_used    7975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.67
_cell_measurement_theta_min      2.34
_cell_volume                     3100.9(3)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            149129
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         14254
_refine_ls_number_restraints     1713
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0536
_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)+(0.0574P)²+1.8570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                10636
_reflns_number_total             14254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301070q_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1_1 B 0.61791(14) 0.29681(13) 0.21485(10) 0.0208(3) Uani 1 1 d . A .
C2_1 C 0.49827(12) 0.30482(11) 0.18802(9) 0.0200(3) Uani 1 1 d . . .
C3_1 C 0.46981(12) 0.37932(11) 0.22821(9) 0.0199(3) Uani 1 1 d . . .
C4_1 C 0.55863(12) 0.43171(11) 0.27870(9) 0.0206(3) Uani 1 1 d . . .
C5_1 C 0.64404(12) 0.38811(11) 0.27701(9) 0.0208(3) Uani 1 1 d . . .
C6_1 C 0.70587(12) 0.30043(11) 0.14728(9) 0.0202(3) Uani 1 1 d . . .
C7_1 C 0.75165(12) 0.22241(11) 0.15346(9) 0.0211(3) Uani 1 1 d . A .
C8_1 C 0.70736(12) 0.16230(11) 0.21766(9) 0.0214(3) Uani 1 1 d . . .
C9_1 C 0.62714(12) 0.19613(11) 0.25315(9) 0.0213(3) Uani 1 1 d . A .
C1_2 C 0.43510(12) 0.24488(12) 0.12587(9) 0.0211(3) Uani 1 1 d . . .
C2_2 C 0.45330(13) 0.15316(12) 0.10695(9) 0.0261(3) Uani 1 1 d . . .
H2_2 H 0.5057 0.1296 0.1352 0.031 Uiso 1 1 calc R . .
C3_2 C 0.39631(14) 0.09582(13) 0.04767(10) 0.0306(4) Uani 1 1 d . . .
H3_2 H 0.4097 0.0336 0.0362 0.037 Uiso 1 1 calc R . .
C4_2 C 0.31997(14) 0.12884(13) 0.00509(10) 0.0301(4) Uani 1 1 d . . .
H4_2 H 0.2794 0.0888 -0.0343 0.036 Uiso 1 1 calc R . .
C5_2 C 0.30370(13) 0.22093(13) 0.02076(9) 0.0278(4) Uani 1 1 d . . .
H5_2 H 0.2534 0.2450 -0.0093 0.033 Uiso 1 1 calc R . .
C6_2 C 0.36031(12) 0.27808(12) 0.07992(9) 0.0238(3) Uani 1 1 d . . .
H6_2 H 0.3483 0.3411 0.0897 0.029 Uiso 1 1 calc R . .
C1_3 C 0.36263(12) 0.40435(11) 0.23022(9) 0.0209(3) Uani 1 1 d . . .
C2_3 C 0.27581(13) 0.33582(12) 0.25322(9) 0.0253(3) Uani 1 1 d . . .
H2_3 H 0.2862 0.2746 0.2677 0.030 Uiso 1 1 calc R . .
C3_3 C 0.17399(13) 0.35563(14) 0.25532(10) 0.0320(4) Uani 1 1 d . . .
H3_3 H 0.1153 0.3079 0.2706 0.038 Uiso 1 1 calc R . .
C4_3 C 0.15818(14) 0.44474(15) 0.23520(11) 0.0366(4) Uani 1 1 d . . .
H4_3 H 0.0886 0.4583 0.2364 0.044 Uiso 1 1 calc R . .
C5_3 C 0.24367(15) 0.51393(14) 0.21343(11) 0.0357(4) Uani 1 1 d . . .
H5_3 H 0.2330 0.5755 0.2001 0.043 Uiso 1 1 calc R . .
C6_3 C 0.34534(14) 0.49400(12) 0.21087(10) 0.0284(4) Uani 1 1 d . . .
H6_3 H 0.4037 0.5422 0.1957 0.034 Uiso 1 1 calc R . .
C1_4 C 0.55052(12) 0.52159(12) 0.32293(9) 0.0228(3) Uani 1 1 d . . .
C2_4 C 0.48037(15) 0.52220(14) 0.38308(10) 0.0321(4) Uani 1 1 d . . .
H2_4 H 0.4343 0.4640 0.3965 0.039 Uiso 1 1 calc R . .
C3_4 C 0.47745(18) 0.60806(17) 0.42365(11) 0.0435(5) Uani 1 1 d . . .
H3_4 H 0.4306 0.6077 0.4654 0.052 Uiso 1 1 calc R . .
C4_4 C 0.54189(18) 0.69324(16) 0.40369(13) 0.0464(5) Uani 1 1 d . . .
H4_4 H 0.5388 0.7516 0.4312 0.056 Uiso 1 1 calc R . .
C5_4 C 0.61069(16) 0.69376(14) 0.34395(13) 0.0429(5) Uani 1 1 d . . .
H5_4 H 0.6555 0.7525 0.3303 0.052 Uiso 1 1 calc R . .
C6_4 C 0.61494(13) 0.60865(13) 0.30348(11) 0.0304(4) Uani 1 1 d . . .
H6_4 H 0.6624 0.6098 0.2620 0.036 Uiso 1 1 calc R . .
C1_5 C 0.73708(12) 0.40830(11) 0.33041(9) 0.0227(3) Uani 1 1 d . . .
C2_5 C 0.73528(14) 0.44957(13) 0.40448(10) 0.0293(4) Uani 1 1 d . . .
H2_5 H 0.6742 0.4730 0.4199 0.035 Uiso 1 1 calc R . .
C3_5 C 0.82092(15) 0.45694(14) 0.45592(11) 0.0366(4) Uani 1 1 d . . .
H3_5 H 0.8178 0.4857 0.5057 0.044 Uiso 1 1 calc R . .
C4_5 C 0.91051(15) 0.42283(14) 0.43528(11) 0.0351(4) Uani 1 1 d . . .
H4_5 H 0.9684 0.4269 0.4708 0.042 Uiso 1 1 calc R . .
C5_5 C 0.91468(14) 0.38295(14) 0.36258(11) 0.0349(4) Uani 1 1 d . . .
H5_5 H 0.9763 0.3601 0.3476 0.042 Uiso 1 1 calc R . .
C6_5 C 0.82972(13) 0.37589(13) 0.31098(10) 0.0310(4) Uani 1 1 d . . .
H6_5 H 0.8345 0.3483 0.2610 0.037 Uiso 1 1 calc R . .
C1_6 C 0.73402(9) 0.38104(8) 0.09133(7) 0.0220(3) Uani 0.860(5) 1 d PGU A 1
C2_6 C 0.82524(11) 0.39469(10) 0.04738(11) 0.0299(5) Uani 0.860(5) 1 d PGU A 1
H2_6 H 0.8739 0.3530 0.0519 0.036 Uiso 0.860(5) 1 calc PR A 1
C3_6 C 0.84522(12) 0.46935(11) -0.00316(10) 0.0332(6) Uani 0.860(5) 1 d PGU A 1
H3_6 H 0.9076 0.4787 -0.0332 0.040 Uiso 0.860(5) 1 calc PR A 1
C4_6 C 0.77397(11) 0.53036(9) -0.00974(7) 0.0319(4) Uani 0.860(5) 1 d PGU A 1
H4_6 H 0.7876 0.5814 -0.0443 0.038 Uiso 0.860(5) 1 calc PR A 1
C5_6 C 0.68274(10) 0.51672(12) 0.03421(10) 0.0343(6) Uani 0.860(5) 1 d PGU A 1
H5_6 H 0.6340 0.5584 0.0297 0.041 Uiso 0.860(5) 1 calc PR A 1
C6_6 C 0.66277(10) 0.44206(12) 0.08474(10) 0.0297(6) Uani 0.860(5) 1 d PGU A 1
H6_6 H 0.6004 0.4327 0.1148 0.036 Uiso 0.860(5) 1 calc PR A 1
C1_26 C 0.73372(7) 0.37612(5) 0.09145(4) 0.0220(3) Uani 0.140(5) 1 d PGU A 2
C2_26 C 0.83874(7) 0.41081(5) 0.07075(5) 0.0290(17) Uani 0.140(5) 1 d PGU A 2
H2_26 H 0.8945 0.3838 0.0913 0.035 Uiso 0.140(5) 1 calc PR A 2
C3_26 C 0.86218(8) 0.48496(6) 0.01994(6) 0.0306(17) Uani 0.140(5) 1 d PGU A 2
H3_26 H 0.9340 0.5087 0.0058 0.037 Uiso 0.140(5) 1 calc PR A 2
C4_26 C 0.78061(10) 0.52442(7) -0.01016(6) 0.0319(4) Uani 0.140(5) 1 d PGU A 2
H4_26 H 0.7966 0.5751 -0.0449 0.038 Uiso 0.140(5) 1 calc PR A 2
C5_26 C 0.67560(9) 0.48973(7) 0.01054(6) 0.0316(17) Uani 0.140(5) 1 d PGU A 2
H5_26 H 0.6198 0.5167 -0.0100 0.038 Uiso 0.140(5) 1 calc PR A 2
C6_26 C 0.65215(8) 0.41558(6) 0.06135(5) 0.0321(17) Uani 0.140(5) 1 d PGU A 2
H6_26 H 0.5804 0.3919 0.0755 0.039 Uiso 0.140(5) 1 calc PR A 2
C1_7 C 0.83766(4) 0.19401(4) 0.10722(3) 0.0220(3) Uani 1 1 d G . .
C2_7 C 0.94485(4) 0.22433(4) 0.12973(4) 0.0367(4) Uani 1 1 d G A .
H2_7 H 0.9630 0.2652 0.1744 0.044 Uiso 1 1 calc R . .
C3_7 C 1.02620(4) 0.19577(5) 0.08774(4) 0.0426(5) Uani 1 1 d G . .
H3_7 H 1.0987 0.2164 0.1043 0.051 Uiso 1 1 calc R A .
C4_7 C 1.00030(5) 0.13742(6) 0.02210(4) 0.0409(5) Uani 1 1 d G A .
H4_7 H 1.0552 0.1193 -0.0075 0.049 Uiso 1 1 calc R . .
C5_7 C 0.89363(6) 0.10509(6) -0.00074(3) 0.0422(5) Uani 1 1 d G . .
H5_7 H 0.8757 0.0631 -0.0448 0.051 Uiso 1 1 calc R A .
C6_7 C 0.81248(5) 0.13465(5) 0.04146(3) 0.0305(4) Uani 1 1 d G A .
H6_7 H 0.7400 0.1139 0.0249 0.037 Uiso 1 1 calc R . .
C1_8 C 0.75284(3) 0.07953(3) 0.24063(3) 0.0232(3) Uani 1 1 d G A .
C2_8 C 0.81245(4) 0.08563(4) 0.30871(3) 0.0307(4) Uani 1 1 d G . .
H2_8 H 0.8280 0.1446 0.3383 0.037 Uiso 1 1 calc R A .
C3_8 C 0.84987(5) 0.00604(5) 0.33435(3) 0.0392(5) Uani 1 1 d G A .
H3_8 H 0.8900 0.0112 0.3811 0.047 Uiso 1 1 calc R . .
C4_8 C 0.82827(5) -0.08016(5) 0.29128(4) 0.0392(5) Uani 1 1 d G . .
H4_8 H 0.8526 -0.1345 0.3090 0.047 Uiso 1 1 calc R A .
C5_8 C 0.77082(5) -0.08708(4) 0.22196(4) 0.0360(4) Uani 1 1 d G A .
H5_8 H 0.7565 -0.1459 0.1921 0.043 Uiso 1 1 calc R . .
C6_8 C 0.73445(4) -0.00750(3) 0.19660(3) 0.0300(4) Uani 1 1 d G . .
H6_8 H 0.6967 -0.0121 0.1489 0.036 Uiso 1 1 calc R A .
C1_9 C 0.56014(4) 0.14917(4) 0.31477(3) 0.0234(3) Uani 1 1 d G . .
C2_9 C 0.50022(5) 0.20319(5) 0.35834(3) 0.0271(4) Uani 1 1 d G A .
H2_9 H 0.5055 0.2693 0.3486 0.033 Uiso 1 1 calc R . .
C3_9 C 0.43338(5) 0.16168(5) 0.41533(4) 0.0323(4) Uani 1 1 d G . .
H3_9 H 0.3943 0.2000 0.4443 0.039 Uiso 1 1 calc R A .
C4_9 C 0.42272(5) 0.06529(5) 0.43069(4) 0.0364(4) Uani 1 1 d G A .
H4_9 H 0.3777 0.0375 0.4703 0.044 Uiso 1 1 calc R . .
C5_9 C 0.47933(5) 0.01016(5) 0.38695(4) 0.0400(5) Uani 1 1 d G . .
H5_9 H 0.4726 -0.0562 0.3966 0.048 Uiso 1 1 calc R A .
C6_9 C 0.54569(4) 0.05071(4) 0.32933(3) 0.0328(4) Uani 1 1 d G A .
H6_9 H 0.5820 0.0112 0.2992 0.039 Uiso 1 1 calc R . .
Li1 Li 0.20157(14) 0.78572(10) 0.24687(11) 0.0359(7) Uani 1 1 d G . .
O1_10 O 0.21801(11) 0.79619(10) 0.35625(7) 0.0413(3) Uani 1 1 d D B .
C2_10 C 0.17892(17) 0.86681(14) 0.40331(10) 0.0412(5) Uani 1 1 d D . .
H2A_10 H 0.1021 0.8631 0.3922 0.049 Uiso 1 1 calc R B .
H2B_10 H 0.2187 0.9326 0.3933 0.049 Uiso 1 1 calc R . .
C3_10 C 0.19613(18) 0.84330(17) 0.48579(11) 0.0507(6) Uani 1 1 d D B .
H3A_10 H 0.2193 0.9027 0.5184 0.061 Uiso 1 1 calc R . .
H3B_10 H 0.1301 0.8046 0.5066 0.061 Uiso 1 1 calc R . .
C4_10 C 0.28277(17) 0.78631(17) 0.48123(12) 0.0530(6) Uani 1 1 d D . .
H4A_10 H 0.2796 0.7426 0.5244 0.064 Uiso 1 1 calc R B .
H4B_10 H 0.3545 0.8291 0.4808 0.064 Uiso 1 1 calc R . .
C5_10 C 0.2556(2) 0.73057(17) 0.40552(12) 0.0567(6) Uani 1 1 d D B .
H5A_10 H 0.3196 0.7112 0.3841 0.068 Uiso 1 1 calc R . .
H5B_10 H 0.1994 0.6721 0.4119 0.068 Uiso 1 1 calc R . .
O1_11 O 0.3191(6) 0.7541(8) 0.1907(4) 0.0329(12) Uani 0.339(5) 1 d PDU B 1
C2_11 C 0.4293(8) 0.7809(8) 0.2165(3) 0.0357(12) Uani 0.339(5) 1 d PDU B 1
H2A_11 H 0.4450 0.7355 0.2546 0.043 Uiso 0.339(5) 1 calc PR B 1
H2B_11 H 0.4446 0.8467 0.2407 0.043 Uiso 0.339(5) 1 calc PR B 1
C3_11 C 0.4962(5) 0.7770(7) 0.1466(4) 0.0410(12) Uani 0.339(5) 1 d PDU B 1
H3A_11 H 0.5591 0.8312 0.1483 0.049 Uiso 0.339(5) 1 calc PR B 1
H3B_11 H 0.5212 0.7157 0.1427 0.049 Uiso 0.339(5) 1 calc PR B 1
C4_11 C 0.4229(4) 0.7847(5) 0.0809(3) 0.0397(11) Uani 0.339(5) 1 d PDU B 1
H4A_11 H 0.4416 0.7505 0.0342 0.048 Uiso 0.339(5) 1 calc PR B 1
H4B_11 H 0.4254 0.8528 0.0696 0.048 Uiso 0.339(5) 1 calc PR B 1
C5_11 C 0.3142(4) 0.7371(6) 0.1086(4) 0.0354(11) Uani 0.339(5) 1 d PDU B 1
H5A_11 H 0.2579 0.7658 0.0852 0.042 Uiso 0.339(5) 1 calc PR B 1
H5B_11 H 0.2988 0.6672 0.0952 0.042 Uiso 0.339(5) 1 calc PR B 1
O1_21 O 0.3272(3) 0.7710(4) 0.1900(2) 0.0333(8) Uani 0.661(5) 1 d PDU B 2
C2_21 C 0.3302(3) 0.7738(3) 0.1074(2) 0.0384(8) Uani 0.661(5) 1 d PDU B 2
H2A_21 H 0.3453 0.8411 0.0909 0.046 Uiso 0.661(5) 1 calc PR B 2
H2B_21 H 0.2613 0.7394 0.0838 0.046 Uiso 0.661(5) 1 calc PR B 2
C3_21 C 0.4193(2) 0.7241(3) 0.08515(15) 0.0372(7) Uani 0.661(5) 1 d PDU B 2
H3A_21 H 0.3931 0.6534 0.0797 0.045 Uiso 0.661(5) 1 calc PR B 2
H3B_21 H 0.4511 0.7478 0.0363 0.045 Uiso 0.661(5) 1 calc PR B 2
C4_21 C 0.4979(3) 0.7500(3) 0.1499(2) 0.0366(8) Uani 0.661(5) 1 d PDU B 2
H4A_21 H 0.5490 0.8110 0.1409 0.044 Uiso 0.661(5) 1 calc PR B 2
H4B_21 H 0.5383 0.6985 0.1570 0.044 Uiso 0.661(5) 1 calc PR B 2
C5_21 C 0.4308(4) 0.7610(4) 0.21896(19) 0.0324(9) Uani 0.661(5) 1 d PDU B 2
H5A_21 H 0.4233 0.7038 0.2507 0.039 Uiso 0.661(5) 1 calc PR B 2
H5B_21 H 0.4646 0.8187 0.2509 0.039 Uiso 0.661(5) 1 calc PR B 2
O1_12 O 0.0782(6) 0.6929(12) 0.2305(5) 0.0436(12) Uani 0.291(4) 1 d PDU B 1
C2_12 C 0.0034(7) 0.6653(9) 0.2911(4) 0.0463(14) Uani 0.291(4) 1 d PDU B 1
H2A_12 H 0.0089 0.7182 0.3306 0.056 Uiso 0.291(4) 1 calc PR B 1
H2B_12 H 0.0166 0.6072 0.3159 0.056 Uiso 0.291(4) 1 calc PR B 1
C3_12 C -0.1049(5) 0.6450(7) 0.2507(4) 0.0539(13) Uani 0.291(4) 1 d PDU B 1
H3A_12 H -0.1592 0.6018 0.2802 0.065 Uiso 0.291(4) 1 calc PR B 1
H3B_12 H -0.1296 0.7051 0.2411 0.065 Uiso 0.291(4) 1 calc PR B 1
C4_12 C -0.0793(5) 0.5961(6) 0.1771(4) 0.0585(14) Uani 0.291(4) 1 d PDU B 1
H4A_12 H -0.1334 0.5977 0.1363 0.070 Uiso 0.291(4) 1 calc PR B 1
H4B_12 H -0.0748 0.5284 0.1849 0.070 Uiso 0.291(4) 1 calc PR B 1
C5_12 C 0.0282(6) 0.6564(7) 0.1578(4) 0.0482(14) Uani 0.291(4) 1 d PDU B 1
H5A_12 H 0.0716 0.6166 0.1301 0.058 Uiso 0.291(4) 1 calc PR B 1
H5B_12 H 0.0194 0.7100 0.1253 0.058 Uiso 0.291(4) 1 calc PR B 1
O1_22 O 0.0737(3) 0.6914(5) 0.2168(2) 0.0404(7) Uani 0.709(4) 1 d PDU B 2
C2_22 C 0.0149(2) 0.6911(3) 0.14550(19) 0.0522(8) Uani 0.709(4) 1 d PDU B 2
H2A_22 H 0.0291 0.6404 0.1090 0.063 Uiso 0.709(4) 1 calc PR B 2
H2B_22 H 0.0347 0.7542 0.1216 0.063 Uiso 0.709(4) 1 calc PR B 2
C3_22 C -0.1011(2) 0.6708(3) 0.16765(19) 0.0576(8) Uani 0.709(4) 1 d PDU B 2
H3A_22 H -0.1236 0.7305 0.1852 0.069 Uiso 0.709(4) 1 calc PR B 2
H3B_22 H -0.1483 0.6394 0.1245 0.069 Uiso 0.709(4) 1 calc PR B 2
C4_22 C -0.1004(3) 0.6036(3) 0.2323(2) 0.0662(10) Uani 0.709(4) 1 d PDU B 2
H4A_22 H -0.1625 0.6026 0.2657 0.079 Uiso 0.709(4) 1 calc PR B 2
H4B_22 H -0.1008 0.5373 0.2126 0.079 Uiso 0.709(4) 1 calc PR B 2
C5_22 C 0.0023(3) 0.6467(3) 0.2744(2) 0.0462(8) Uani 0.709(4) 1 d PDU B 2
H5A_22 H -0.0090 0.6952 0.3140 0.055 Uiso 0.709(4) 1 calc PR B 2
H5B_22 H 0.0316 0.5963 0.2995 0.055 Uiso 0.709(4) 1 calc PR B 2
O1_13 O 0.1753(5) 0.9022(3) 0.2086(6) 0.0331(8) Uani 0.471(5) 1 d PDU B 1
C2_13 C 0.0806(4) 0.9410(4) 0.2190(5) 0.0391(9) Uani 0.471(5) 1 d PDU B 1
H2A_13 H 0.0311 0.9014 0.2540 0.047 Uiso 0.471(5) 1 calc PR B 1
H2B_13 H 0.0431 0.9427 0.1692 0.047 Uiso 0.471(5) 1 calc PR B 1
C3_13 C 0.1196(4) 1.0416(3) 0.2534(3) 0.0407(9) Uani 0.471(5) 1 d PDU B 1
H3A_13 H 0.0716 1.0845 0.2387 0.049 Uiso 0.471(5) 1 calc PR B 1
H3B_13 H 0.1250 1.0413 0.3100 0.049 Uiso 0.471(5) 1 calc PR B 1
C4_13 C 0.2277(4) 1.0725(3) 0.2193(4) 0.0444(10) Uani 0.471(5) 1 d PDU B 1
H4A_13 H 0.2764 1.1175 0.2551 0.053 Uiso 0.471(5) 1 calc PR B 1
H4B_13 H 0.2224 1.1044 0.1704 0.053 Uiso 0.471(5) 1 calc PR B 1
C5_13 C 0.2671(4) 0.9807(3) 0.2061(4) 0.0413(9) Uani 0.471(5) 1 d PDU B 1
H5A_13 H 0.3012 0.9802 0.1556 0.050 Uiso 0.471(5) 1 calc PR B 1
H5B_13 H 0.3202 0.9747 0.2464 0.050 Uiso 0.471(5) 1 calc PR B 1
O1_23 O 0.1891(8) 0.9092(5) 0.2119(14) 0.0370(11) Uani 0.208(4) 1 d PDU B 2
C2_23 C 0.2913(7) 0.9730(6) 0.2291(7) 0.0371(12) Uani 0.208(4) 1 d PDU B 2
H2A_23 H 0.3374 0.9772 0.1838 0.045 Uiso 0.208(4) 1 calc PR B 2
H2B_23 H 0.3281 0.9491 0.2722 0.045 Uiso 0.208(4) 1 calc PR B 2
C3_23 C 0.2678(6) 1.0701(5) 0.2504(6) 0.0412(12) Uani 0.208(4) 1 d PDU B 2
H3A_23 H 0.2615 1.0785 0.3066 0.049 Uiso 0.208(4) 1 calc PR B 2
H3B_23 H 0.3243 1.1227 0.2323 0.049 Uiso 0.208(4) 1 calc PR B 2
C4_23 C 0.1632(7) 1.0678(6) 0.2097(7) 0.0412(11) Uani 0.208(4) 1 d PDU B 2
H4A_23 H 0.1738 1.0848 0.1555 0.049 Uiso 0.208(4) 1 calc PR B 2
H4B_23 H 0.1234 1.1122 0.2354 0.049 Uiso 0.208(4) 1 calc PR B 2
C5_23 C 0.1062(6) 0.9642(6) 0.2158(8) 0.0398(11) Uani 0.208(4) 1 d PDU B 2
H5A_23 H 0.0685 0.9548 0.2650 0.048 Uiso 0.208(4) 1 calc PR B 2
H5B_23 H 0.0535 0.9445 0.1731 0.048 Uiso 0.208(4) 1 calc PR B 2
O1_33 O 0.1745(6) 0.9101(4) 0.2251(6) 0.0385(10) Uani 0.320(5) 1 d PDU B 3
C1_33 C 0.2506(5) 0.9994(5) 0.2164(6) 0.0408(10) Uani 0.320(5) 1 d PDU B 3
H1A_33 H 0.3055 0.9903 0.1790 0.049 Uiso 0.320(5) 1 calc PR B 3
H1B_33 H 0.2866 1.0229 0.2662 0.049 Uiso 0.320(5) 1 calc PR B 3
C2_33 C 0.1871(5) 1.0696(4) 0.1880(5) 0.0405(11) Uani 0.320(5) 1 d PDU B 3
H2A_33 H 0.2198 1.1364 0.2058 0.049 Uiso 0.320(5) 1 calc PR B 3
H2B_33 H 0.1814 1.0665 0.1312 0.049 Uiso 0.320(5) 1 calc PR B 3
C3_33 C 0.0800(5) 1.0361(4) 0.2229(5) 0.0436(11) Uani 0.320(5) 1 d PDU B 3
H3A_33 H 0.0225 1.0522 0.1906 0.052 Uiso 0.320(5) 1 calc PR B 3
H3B_33 H 0.0780 1.0658 0.2749 0.052 Uiso 0.320(5) 1 calc PR B 3
C5_33 C 0.0680(6) 0.9286(4) 0.2261(7) 0.0393(10) Uani 0.320(5) 1 d PDU B 3
H5A_33 H 0.0319 0.9051 0.2736 0.047 Uiso 0.320(5) 1 calc PR B 3
H5B_33 H 0.0253 0.8957 0.1814 0.047 Uiso 0.320(5) 1 calc PR B 3
O1_14 O 0.90772(14) 0.81187(14) 0.44584(10) 0.0705(6) Uani 1 1 d D . .
C2_14 C 0.8720(2) 0.86676(17) 0.50720(14) 0.0630(7) Uani 1 1 d D . .
H2A_14 H 0.8031 0.8836 0.4932 0.076 Uiso 1 1 calc R . .
H2B_14 H 0.9253 0.9268 0.5196 0.076 Uiso 1 1 calc R . .
C3_14 C 0.8593(2) 0.80136(16) 0.57410(12) 0.0556(6) Uani 1 1 d D . .
H3A_14 H 0.9282 0.8051 0.6017 0.067 Uiso 1 1 calc R . .
H3B_14 H 0.8064 0.8173 0.6106 0.067 Uiso 1 1 calc R . .
C4_14 C 0.82016(19) 0.70367(15) 0.53521(12) 0.0501(5) Uani 1 1 d D . .
H4A_14 H 0.7414 0.6893 0.5285 0.060 Uiso 1 1 calc R . .
H4B_14 H 0.8413 0.6527 0.5653 0.060 Uiso 1 1 calc R . .
C5_14 C 0.87367(19) 0.71103(17) 0.45867(12) 0.0572(6) Uani 1 1 d D . .
H5A_14 H 0.9358 0.6796 0.4594 0.069 Uiso 1 1 calc R . .
H5B_14 H 0.8230 0.6793 0.4175 0.069 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2_1 B1_1 C9_1 115.32(13)
C2_1 B1_1 C5_1 99.12(12)
C9_1 B1_1 C5_1 112.17(13)
C2_1 B1_1 C6_1 116.62(13)
C9_1 B1_1 C6_1 100.09(12)
C5_1 B1_1 C6_1 114.26(13)
C3_1 C2_1 B1_1 109.18(13)
C2_1 C3_1 C4_1 111.35(13)
C5_1 C4_1 C3_1 111.54(14)
C4_1 C5_1 B1_1 108.63(13)
C7_1 C6_1 B1_1 107.96(13)
C6_1 C7_1 C8_1 111.80(13)
C9_1 C8_1 C7_1 112.03(14)
C8_1 C9_1 B1_1 107.90(13)
C2_2 C1_2 C6_2 116.98(15)
C3_2 C2_2 C1_2 121.38(16)
C3_2 C2_2 H2_2 119.3
C1_2 C2_2 H2_2 119.3
C4_2 C3_2 C2_2 120.46(17)
C4_2 C3_2 H3_2 119.8
C2_2 C3_2 H3_2 119.8
C5_2 C4_2 C3_2 119.14(16)
C5_2 C4_2 H4_2 120.4
C3_2 C4_2 H4_2 120.4
C4_2 C5_2 C6_2 120.42(16)
C4_2 C5_2 H5_2 119.8
C6_2 C5_2 H5_2 119.8
C5_2 C6_2 C1_2 121.52(16)
C5_2 C6_2 H6_2 119.2
C1_2 C6_2 H6_2 119.2
C6_3 C1_3 C2_3 118.24(15)
C3_3 C2_3 C1_3 120.94(16)
C3_3 C2_3 H2_3 119.5
C1_3 C2_3 H2_3 119.5
C4_3 C3_3 C2_3 119.99(17)
C4_3 C3_3 H3_3 120.0
C2_3 C3_3 H3_3 120.0
C5_3 C4_3 C3_3 119.76(16)
C5_3 C4_3 H4_3 120.1
C3_3 C4_3 H4_3 120.1
C4_3 C5_3 C6_3 120.29(17)
C4_3 C5_3 H5_3 119.9
C6_3 C5_3 H5_3 119.9
C5_3 C6_3 C1_3 120.76(16)
C5_3 C6_3 H6_3 119.6
C1_3 C6_3 H6_3 119.6
C2_4 C1_4 C6_4 118.38(16)
C1_4 C2_4 C3_4 120.20(19)
C1_4 C2_4 H2_4 119.9
C3_4 C2_4 H2_4 119.9
C4_4 C3_4 C2_4 120.52(19)
C4_4 C3_4 H3_4 119.7
C2_4 C3_4 H3_4 119.7
C5_4 C4_4 C3_4 119.84(18)
C5_4 C4_4 H4_4 120.1
C3_4 C4_4 H4_4 120.1
C4_4 C5_4 C6_4 120.2(2)
C4_4 C5_4 H5_4 119.9
C6_4 C5_4 H5_4 119.9
C5_4 C6_4 C1_4 120.84(18)
C5_4 C6_4 H6_4 119.6
C1_4 C6_4 H6_4 119.6
C6_5 C1_5 C2_5 116.48(15)
C3_5 C2_5 C1_5 121.44(16)
C3_5 C2_5 H2_5 119.3
C1_5 C2_5 H2_5 119.3
C4_5 C3_5 C2_5 120.59(17)
C4_5 C3_5 H3_5 119.7
C2_5 C3_5 H3_5 119.7
C5_5 C4_5 C3_5 119.06(16)
C5_5 C4_5 H4_5 120.5
C3_5 C4_5 H4_5 120.5
C4_5 C5_5 C6_5 120.54(17)
C4_5 C5_5 H5_5 119.7
C6_5 C5_5 H5_5 119.7
C5_5 C6_5 C1_5 121.88(17)
C5_5 C6_5 H6_5 119.1
C1_5 C6_5 H6_5 119.1
C2_6 C1_6 C6_6 120.0
C3_6 C2_6 C1_6 120.0
C3_6 C2_6 H2_6 120.0
C1_6 C2_6 H2_6 120.0
C4_6 C3_6 C2_6 120.0
C4_6 C3_6 H3_6 120.0
C2_6 C3_6 H3_6 120.0
C3_6 C4_6 C5_6 120.0
C3_6 C4_6 H4_6 120.0
C5_6 C4_6 H4_6 120.0
C4_6 C5_6 C6_6 120.0
C4_6 C5_6 H5_6 120.0
C6_6 C5_6 H5_6 120.0
C5_6 C6_6 C1_6 120.0
C5_6 C6_6 H6_6 120.0
C1_6 C6_6 H6_6 120.0
C2_26 C1_26 C6_26 120.0
C1_26 C2_26 C3_26 120.0
C1_26 C2_26 H2_26 120.0
C3_26 C2_26 H2_26 120.0
C4_26 C3_26 C2_26 120.0
C4_26 C3_26 H3_26 120.0
C2_26 C3_26 H3_26 120.0
C3_26 C4_26 C5_26 120.0
C3_26 C4_26 H4_26 120.0
C5_26 C4_26 H4_26 120.0
C4_26 C5_26 C6_26 120.0
C4_26 C5_26 H5_26 120.0
C6_26 C5_26 H5_26 120.0
C5_26 C6_26 C1_26 120.0
C5_26 C6_26 H6_26 120.0
C1_26 C6_26 H6_26 120.0
C6_7 C1_7 C2_7 118.6
C1_7 C2_7 C3_7 121.3
C1_7 C2_7 H2_7 119.3
C3_7 C2_7 H2_7 119.3
C4_7 C3_7 C2_7 119.6
C4_7 C3_7 H3_7 120.2
C2_7 C3_7 H3_7 120.2
C3_7 C4_7 C5_7 120.0
C3_7 C4_7 H4_7 120.0
C5_7 C4_7 H4_7 120.0
C4_7 C5_7 C6_7 120.0
C4_7 C5_7 H5_7 120.0
C6_7 C5_7 H5_7 120.0
C1_7 C6_7 C5_7 120.4
C1_7 C6_7 H6_7 119.8
C5_7 C6_7 H6_7 119.8
C2_8 C1_8 C6_8 118.3
C1_8 C2_8 C3_8 121.0
C1_8 C2_8 H2_8 119.5
C3_8 C2_8 H2_8 119.5
C4_8 C3_8 C2_8 119.9
C4_8 C3_8 H3_8 120.1
C2_8 C3_8 H3_8 120.1
C3_8 C4_8 C5_8 120.0
C3_8 C4_8 H4_8 120.0
C5_8 C4_8 H4_8 120.0
C6_8 C5_8 C4_8 119.8
C6_8 C5_8 H5_8 120.1
C4_8 C5_8 H5_8 120.1
C5_8 C6_8 C1_8 121.0
C5_8 C6_8 H6_8 119.5
C1_8 C6_8 H6_8 119.5
C2_9 C1_9 C6_9 117.0
C3_9 C2_9 C1_9 121.2
C3_9 C2_9 H2_9 119.4
C1_9 C2_9 H2_9 119.4
C4_9 C3_9 C2_9 121.1
C4_9 C3_9 H3_9 119.5
C2_9 C3_9 H3_9 119.5
C3_9 C4_9 C5_9 118.5
C3_9 C4_9 H4_9 120.7
C5_9 C4_9 H4_9 120.7
C6_9 C5_9 C4_9 120.9
C6_9 C5_9 H5_9 119.6
C4_9 C5_9 H5_9 119.6
C5_9 C6_9 C1_9 121.3
C5_9 C6_9 H6_9 119.4
C1_9 C6_9 H6_9 119.4
O1_23 Li1 C2_23 31.0(3)
C5_10 O1_10 C2_10 108.85(14)
C5_10 O1_10 Li1 127.41(12)
C2_10 O1_10 Li1 123.22(11)
O1_10 C2_10 C3_10 106.40(15)
O1_10 C2_10 H2A_10 110.4
C3_10 C2_10 H2A_10 110.4
O1_10 C2_10 H2B_10 110.4
C3_10 C2_10 H2B_10 110.4
H2A_10 C2_10 H2B_10 108.6
C4_10 C3_10 C2_10 103.62(15)
C4_10 C3_10 H3A_10 111.0
C2_10 C3_10 H3A_10 111.0
C4_10 C3_10 H3B_10 111.0
C2_10 C3_10 H3B_10 111.0
H3A_10 C3_10 H3B_10 109.0
C3_10 C4_10 C5_10 101.76(16)
C3_10 C4_10 H4A_10 111.4
C5_10 C4_10 H4A_10 111.4
C3_10 C4_10 H4B_10 111.4
C5_10 C4_10 H4B_10 111.4
H4A_10 C4_10 H4B_10 109.3
O1_10 C5_10 C4_10 104.87(17)
O1_10 C5_10 H5A_10 110.8
C4_10 C5_10 H5A_10 110.8
O1_10 C5_10 H5B_10 110.8
C4_10 C5_10 H5B_10 110.8
H5A_10 C5_10 H5B_10 108.8
C5_11 O1_11 C2_11 109.5(3)
C5_11 O1_11 Li1 122.3(6)
C2_11 O1_11 Li1 124.0(6)
O1_11 C2_11 C3_11 106.7(3)
O1_11 C2_11 H2A_11 110.4
C3_11 C2_11 H2A_11 110.4
O1_11 C2_11 H2B_11 110.4
C3_11 C2_11 H2B_11 110.4
H2A_11 C2_11 H2B_11 108.6
C4_11 C3_11 C2_11 104.3(3)
C4_11 C3_11 H3A_11 110.9
C2_11 C3_11 H3A_11 110.9
C4_11 C3_11 H3B_11 110.9
C2_11 C3_11 H3B_11 110.9
H3A_11 C3_11 H3B_11 108.9
C3_11 C4_11 C5_11 103.7(3)
C3_11 C4_11 H4A_11 111.0
C5_11 C4_11 H4A_11 111.0
C3_11 C4_11 H4B_11 111.0
C5_11 C4_11 H4B_11 111.0
H4A_11 C4_11 H4B_11 109.0
O1_11 C5_11 C4_11 105.5(3)
O1_11 C5_11 H5A_11 110.6
C4_11 C5_11 H5A_11 110.6
O1_11 C5_11 H5B_11 110.6
C4_11 C5_11 H5B_11 110.6
H5A_11 C5_11 H5B_11 108.8
C2_21 O1_21 C5_21 108.8(2)
C2_21 O1_21 Li1 122.2(3)
C5_21 O1_21 Li1 129.0(3)
O1_21 C2_21 C3_21 104.8(2)
O1_21 C2_21 H2A_21 110.8
C3_21 C2_21 H2A_21 110.8
O1_21 C2_21 H2B_21 110.8
C3_21 C2_21 H2B_21 110.8
H2A_21 C2_21 H2B_21 108.9
C4_21 C3_21 C2_21 103.8(2)
C4_21 C3_21 H3A_21 111.0
C2_21 C3_21 H3A_21 111.0
C4_21 C3_21 H3B_21 111.0
C2_21 C3_21 H3B_21 111.0
H3A_21 C3_21 H3B_21 109.0
C3_21 C4_21 C5_21 104.4(2)
C3_21 C4_21 H4A_21 110.9
C5_21 C4_21 H4A_21 110.9
C3_21 C4_21 H4B_21 110.9
C5_21 C4_21 H4B_21 110.9
H4A_21 C4_21 H4B_21 108.9
O1_21 C5_21 C4_21 106.9(2)
O1_21 C5_21 H5A_21 110.4
C4_21 C5_21 H5A_21 110.4
O1_21 C5_21 H5B_21 110.4
C4_21 C5_21 H5B_21 110.4
H5A_21 C5_21 H5B_21 108.6
C5_12 O1_12 C2_12 109.2(4)
C5_12 O1_12 Li1 127.3(7)
C2_12 O1_12 Li1 121.7(6)
O1_12 C2_12 C3_12 104.2(4)
O1_12 C2_12 H2A_12 110.9
C3_12 C2_12 H2A_12 110.9
O1_12 C2_12 H2B_12 110.9
C3_12 C2_12 H2B_12 110.9
H2A_12 C2_12 H2B_12 108.9
C4_12 C3_12 C2_12 100.5(4)
C4_12 C3_12 H3A_12 111.7
C2_12 C3_12 H3A_12 111.7
C4_12 C3_12 H3B_12 111.7
C2_12 C3_12 H3B_12 111.7
H3A_12 C3_12 H3B_12 109.4
C3_12 C4_12 C5_12 102.4(4)
C3_12 C4_12 H4A_12 111.3
C5_12 C4_12 H4A_12 111.3
C3_12 C4_12 H4B_12 111.3
C5_12 C4_12 H4B_12 111.3
H4A_12 C4_12 H4B_12 109.2
O1_12 C5_12 C4_12 105.4(4)
O1_12 C5_12 H5A_12 110.7
C4_12 C5_12 H5A_12 110.7
O1_12 C5_12 H5B_12 110.7
C4_12 C5_12 H5B_12 110.7
H5A_12 C5_12 H5B_12 108.8
C5_22 O1_22 C2_22 109.4(2)
C5_22 O1_22 Li1 120.2(2)
C2_22 O1_22 Li1 124.4(3)
O1_22 C2_22 C3_22 104.8(2)
O1_22 C2_22 H2A_22 110.8
C3_22 C2_22 H2A_22 110.8
O1_22 C2_22 H2B_22 110.8
C3_22 C2_22 H2B_22 110.8
H2A_22 C2_22 H2B_22 108.9
C4_22 C3_22 C2_22 101.5(2)
C4_22 C3_22 H3A_22 111.5
C2_22 C3_22 H3A_22 111.5
C4_22 C3_22 H3B_22 111.5
C2_22 C3_22 H3B_22 111.5
H3A_22 C3_22 H3B_22 109.3
C5_22 C4_22 C3_22 102.6(2)
C5_22 C4_22 H4A_22 111.2
C3_22 C4_22 H4A_22 111.2
C5_22 C4_22 H4B_22 111.2
C3_22 C4_22 H4B_22 111.2
H4A_22 C4_22 H4B_22 109.2
O1_22 C5_22 C4_22 105.6(2)
O1_22 C5_22 H5A_22 110.6
C4_22 C5_22 H5A_22 110.6
O1_22 C5_22 H5B_22 110.6
C4_22 C5_22 H5B_22 110.6
H5A_22 C5_22 H5B_22 108.8
C5_13 O1_13 C2_13 109.1(3)
C5_13 O1_13 Li1 115.8(4)
C2_13 O1_13 Li1 127.0(5)
O1_13 C2_13 C3_13 105.5(3)
O1_13 C2_13 H2A_13 110.6
C3_13 C2_13 H2A_13 110.6
O1_13 C2_13 H2B_13 110.6
C3_13 C2_13 H2B_13 110.6
H2A_13 C2_13 H2B_13 108.8
C4_13 C3_13 C2_13 103.2(3)
C4_13 C3_13 H3A_13 111.1
C2_13 C3_13 H3A_13 111.1
C4_13 C3_13 H3B_13 111.1
C2_13 C3_13 H3B_13 111.1
H3A_13 C3_13 H3B_13 109.1
C3_13 C4_13 C5_13 104.8(3)
C3_13 C4_13 H4A_13 110.8
C5_13 C4_13 H4A_13 110.8
C3_13 C4_13 H4B_13 110.8
C5_13 C4_13 H4B_13 110.8
H4A_13 C4_13 H4B_13 108.9
O1_13 C5_13 C4_13 107.1(3)
O1_13 C5_13 H5A_13 110.3
C4_13 C5_13 H5A_13 110.3
O1_13 C5_13 H5B_13 110.3
C4_13 C5_13 H5B_13 110.3
H5A_13 C5_13 H5B_13 108.5
C5_23 O1_23 C2_23 109.0(4)
C5_23 O1_23 Li1 133.8(11)
C2_23 O1_23 Li1 106.0(9)
O1_23 C2_23 C3_23 106.4(4)
O1_23 C2_23 Li1 43.0(6)
C3_23 C2_23 Li1 137.9(6)
O1_23 C2_23 H2A_23 110.4
C3_23 C2_23 H2A_23 110.4
Li1 C2_23 H2A_23 108.2
O1_23 C2_23 H2B_23 110.4
C3_23 C2_23 H2B_23 110.4
Li1 C2_23 H2B_23 71.1
H2A_23 C2_23 H2B_23 108.6
C4_23 C3_23 C2_23 103.3(4)
C4_23 C3_23 H3A_23 111.1
C2_23 C3_23 H3A_23 111.1
C4_23 C3_23 H3B_23 111.1
C2_23 C3_23 H3B_23 111.1
H3A_23 C3_23 H3B_23 109.1
C3_23 C4_23 C5_23 102.5(4)
C3_23 C4_23 H4A_23 111.3
C5_23 C4_23 H4A_23 111.3
C3_23 C4_23 H4B_23 111.3
C5_23 C4_23 H4B_23 111.3
H4A_23 C4_23 H4B_23 109.2
O1_23 C5_23 C4_23 105.2(4)
O1_23 C5_23 H5A_23 110.7
C4_23 C5_23 H5A_23 110.7
O1_23 C5_23 H5B_23 110.7
C4_23 C5_23 H5B_23 110.7
H5A_23 C5_23 H5B_23 108.8
C5_33 O1_33 C1_33 109.5(3)
C5_33 O1_33 Li1 121.5(5)
C1_33 O1_33 Li1 128.5(5)
O1_33 C1_33 C2_33 105.9(3)
O1_33 C1_33 H1A_33 110.6
C2_33 C1_33 H1A_33 110.6
O1_33 C1_33 H1B_33 110.6
C2_33 C1_33 H1B_33 110.6
H1A_33 C1_33 H1B_33 108.7
C3_33 C2_33 C1_33 102.9(3)
C3_33 C2_33 H2A_33 111.2
C1_33 C2_33 H2A_33 111.2
C3_33 C2_33 H2B_33 111.2
C1_33 C2_33 H2B_33 111.2
H2A_33 C2_33 H2B_33 109.1
C2_33 C3_33 C5_33 104.3(3)
C2_33 C3_33 H3A_33 110.9
C5_33 C3_33 H3A_33 110.9
C2_33 C3_33 H3B_33 110.9
C5_33 C3_33 H3B_33 110.9
H3A_33 C3_33 H3B_33 108.9
O1_33 C5_33 C3_33 106.5(3)
O1_33 C5_33 H5A_33 110.4
C3_33 C5_33 H5A_33 110.4
O1_33 C5_33 H5B_33 110.4
C3_33 C5_33 H5B_33 110.4
H5A_33 C5_33 H5B_33 108.6
C5_14 O1_14 C2_14 109.40(16)
O1_14 C2_14 C3_14 104.69(18)
O1_14 C2_14 H2A_14 110.8
C3_14 C2_14 H2A_14 110.8
O1_14 C2_14 H2B_14 110.8
C3_14 C2_14 H2B_14 110.8
H2A_14 C2_14 H2B_14 108.9
C4_14 C3_14 C2_14 102.20(17)
C4_14 C3_14 H3A_14 111.3
C2_14 C3_14 H3A_14 111.3
C4_14 C3_14 H3B_14 111.3
C2_14 C3_14 H3B_14 111.3
H3A_14 C3_14 H3B_14 109.2
C3_14 C4_14 C5_14 104.20(17)
C3_14 C4_14 H4A_14 110.9
C5_14 C4_14 H4A_14 110.9
C3_14 C4_14 H4B_14 110.9
C5_14 C4_14 H4B_14 110.9
H4A_14 C4_14 H4B_14 108.9
O1_14 C5_14 C4_14 106.57(17)
O1_14 C5_14 H5A_14 110.4
C4_14 C5_14 H5A_14 110.4
O1_14 C5_14 H5B_14 110.4
C4_14 C5_14 H5B_14 110.4
H5A_14 C5_14 H5B_14 108.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B1_1 C2_1 1.623(2)
B1_1 C9_1 1.627(2)
B1_1 C5_1 1.635(2)
B1_1 C6_1 1.637(2)
C2_1 C3_1 1.363(2)
C3_1 C4_1 1.480(2)
C4_1 C5_1 1.365(2)
C6_1 C7_1 1.365(2)
C7_1 C8_1 1.481(2)
C8_1 C9_1 1.368(2)
C1_2 C2_2 1.400(2)
C1_2 C6_2 1.406(2)
C2_2 C3_2 1.390(2)
C2_2 H2_2 0.9500
C3_2 C4_2 1.387(3)
C3_2 H3_2 0.9500
C4_2 C5_2 1.385(3)
C4_2 H4_2 0.9500
C5_2 C6_2 1.385(2)
C5_2 H5_2 0.9500
C6_2 H6_2 0.9500
C1_3 C6_3 1.391(2)
C1_3 C2_3 1.391(2)
C2_3 C3_3 1.391(2)
C2_3 H2_3 0.9500
C3_3 C4_3 1.381(3)
C3_3 H3_3 0.9500
C4_3 C5_3 1.378(3)
C4_3 H4_3 0.9500
C5_3 C6_3 1.390(2)
C5_3 H5_3 0.9500
C6_3 H6_3 0.9500
C1_4 C2_4 1.392(2)
C1_4 C6_4 1.393(2)
C2_4 C3_4 1.395(3)
C2_4 H2_4 0.9500
C3_4 C4_4 1.375(3)
C3_4 H3_4 0.9500
C4_4 C5_4 1.373(3)
C4_4 H4_4 0.9500
C5_4 C6_4 1.389(3)
C5_4 H5_4 0.9500
C6_4 H6_4 0.9500
C1_5 C6_5 1.401(2)
C1_5 C2_5 1.401(2)
C2_5 C3_5 1.391(2)
C2_5 H2_5 0.9500
C3_5 C4_5 1.382(3)
C3_5 H3_5 0.9500
C4_5 C5_5 1.376(3)
C4_5 H4_5 0.9500
C5_5 C6_5 1.387(2)
C5_5 H5_5 0.9500
C6_5 H6_5 0.9500
C1_6 C2_6 1.3900
C1_6 C6_6 1.3900
C2_6 C3_6 1.3900
C2_6 H2_6 0.9500
C3_6 C4_6 1.3900
C3_6 H3_6 0.9500
C4_6 C5_6 1.3900
C4_6 H4_6 0.9500
C5_6 C6_6 1.3900
C5_6 H5_6 0.9500
C6_6 H6_6 0.9500
C1_26 C2_26 1.3900
C1_26 C6_26 1.3900
C2_26 C3_26 1.3900
C2_26 H2_26 0.9500
C3_26 C4_26 1.3900
C3_26 H3_26 0.9500
C4_26 C5_26 1.3900
C4_26 H4_26 0.9500
C5_26 C6_26 1.3900
C5_26 H5_26 0.9500
C6_26 H6_26 0.9500
C1_7 C6_7 1.3906
C1_7 C2_7 1.3957
C2_7 C3_7 1.4008
C2_7 H2_7 0.9500
C3_7 C4_7 1.3824
C3_7 H3_7 0.9500
C4_7 C5_7 1.3942
C4_7 H4_7 0.9500
C5_7 C6_7 1.4067
C5_7 H5_7 0.9500
C6_7 H6_7 0.9500
C1_8 C2_8 1.3925
C1_8 C6_8 1.4058
C2_8 C3_8 1.4025
C2_8 H2_8 0.9500
C3_8 C4_8 1.3872
C3_8 H3_8 0.9500
C4_8 C5_8 1.3957
C4_8 H4_8 0.9500
C5_8 C6_8 1.3941
C5_8 H5_8 0.9500
C6_8 H6_8 0.9500
C1_9 C2_9 1.4051
C1_9 C6_9 1.4059
C2_9 C3_9 1.3880
C2_9 H2_9 0.9500
C3_9 C4_9 1.3848
C3_9 H3_9 0.9500
C4_9 C5_9 1.3890
C4_9 H4_9 0.9500
C5_9 C6_9 1.3886
C5_9 H5_9 0.9500
C6_9 H6_9 0.9500
Li1 O1_12 1.845(8)
Li1 O1_13 1.899(6)
Li1 O1_10 1.913(2)
Li1 O1_23 1.917(13)
Li1 O1_33 1.922(6)
Li1 O1_11 1.928(8)
Li1 O1_22 1.938(4)
Li1 O1_21 1.945(4)
Li1 C2_23 2.701(10)
O1_10 C5_10 1.441(2)
O1_10 C2_10 1.446(2)
C2_10 C3_10 1.513(2)
C2_10 H2A_10 0.9900
C2_10 H2B_10 0.9900
C3_10 C4_10 1.505(3)
C3_10 H3A_10 0.9900
C3_10 H3B_10 0.9900
C4_10 C5_10 1.512(3)
C4_10 H4A_10 0.9900
C4_10 H4B_10 0.9900
C5_10 H5A_10 0.9900
C5_10 H5B_10 0.9900
O1_11 C5_11 1.442(3)
O1_11 C2_11 1.444(4)
C2_11 C3_11 1.506(4)
C2_11 H2A_11 0.9900
C2_11 H2B_11 0.9900
C3_11 C4_11 1.493(4)
C3_11 H3A_11 0.9900
C3_11 H3B_11 0.9900
C4_11 C5_11 1.508(4)
C4_11 H4A_11 0.9900
C4_11 H4B_11 0.9900
C5_11 H5A_11 0.9900
C5_11 H5B_11 0.9900
O1_21 C2_21 1.444(3)
O1_21 C5_21 1.450(3)
C2_21 C3_21 1.510(3)
C2_21 H2A_21 0.9900
C2_21 H2B_21 0.9900
C3_21 C4_21 1.485(3)
C3_21 H3A_21 0.9900
C3_21 H3B_21 0.9900
C4_21 C5_21 1.512(3)
C4_21 H4A_21 0.9900
C4_21 H4B_21 0.9900
C5_21 H5A_21 0.9900
C5_21 H5B_21 0.9900
O1_12 C5_12 1.442(4)
O1_12 C2_12 1.447(4)
C2_12 C3_12 1.514(4)
C2_12 H2A_12 0.9900
C2_12 H2B_12 0.9900
C3_12 C4_12 1.510(4)
C3_12 H3A_12 0.9900
C3_12 H3B_12 0.9900
C4_12 C5_12 1.511(4)
C4_12 H4A_12 0.9900
C4_12 H4B_12 0.9900
C5_12 H5A_12 0.9900
C5_12 H5B_12 0.9900
O1_22 C5_22 1.442(3)
O1_22 C2_22 1.445(3)
C2_22 C3_22 1.511(3)
C2_22 H2A_22 0.9900
C2_22 H2B_22 0.9900
C3_22 C4_22 1.507(3)
C3_22 H3A_22 0.9900
C3_22 H3B_22 0.9900
C4_22 C5_22 1.497(3)
C4_22 H4A_22 0.9900
C4_22 H4B_22 0.9900
C5_22 H5A_22 0.9900
C5_22 H5B_22 0.9900
O1_13 C5_13 1.444(3)
O1_13 C2_13 1.444(3)
C2_13 C3_13 1.510(4)
C2_13 H2A_13 0.9900
C2_13 H2B_13 0.9900
C3_13 C4_13 1.500(4)
C3_13 H3A_13 0.9900
C3_13 H3B_13 0.9900
C4_13 C5_13 1.504(3)
C4_13 H4A_13 0.9900
C4_13 H4B_13 0.9900
C5_13 H5A_13 0.9900
C5_13 H5B_13 0.9900
O1_23 C5_23 1.444(4)
O1_23 C2_23 1.447(4)
C2_23 C3_23 1.506(4)
C2_23 H2A_23 0.9900
C2_23 H2B_23 0.9900
C3_23 C4_23 1.499(4)
C3_23 H3A_23 0.9900
C3_23 H3B_23 0.9900
C4_23 C5_23 1.509(4)
C4_23 H4A_23 0.9900
C4_23 H4B_23 0.9900
C5_23 H5A_23 0.9900
C5_23 H5B_23 0.9900
O1_33 C5_33 1.441(3)
O1_33 C1_33 1.443(3)
C1_33 C2_33 1.507(4)
C1_33 H1A_33 0.9900
C1_33 H1B_33 0.9900
C2_33 C3_33 1.501(4)
C2_33 H2A_33 0.9900
C2_33 H2B_33 0.9900
C3_33 C5_33 1.505(4)
C3_33 H3A_33 0.9900
C3_33 H3B_33 0.9900
C5_33 H5A_33 0.9900
C5_33 H5B_33 0.9900
O1_14 C5_14 1.435(2)
O1_14 C2_14 1.436(3)
C2_14 C3_14 1.509(3)
C2_14 H2A_14 0.9900
C2_14 H2B_14 0.9900
C3_14 C4_14 1.505(3)
C3_14 H3A_14 0.9900
C3_14 H3B_14 0.9900
C4_14 C5_14 1.507(2)
C4_14 H4A_14 0.9900
C4_14 H4B_14 0.9900
C5_14 H5A_14 0.9900
C5_14 H5B_14 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
C9_1 B1_1 C2_1 C3_1 118.36(15)
C5_1 B1_1 C2_1 C3_1 -1.55(16)
C6_1 B1_1 C2_1 C3_1 -124.65(15)
B1_1 C2_1 C3_1 C4_1 3.67(17)
C2_1 C3_1 C4_1 C5_1 -4.71(19)
C3_1 C4_1 C5_1 B1_1 3.43(17)
C2_1 B1_1 C5_1 C4_1 -1.21(16)
C9_1 B1_1 C5_1 C4_1 -123.43(14)
C6_1 B1_1 C5_1 C4_1 123.55(14)
C2_1 B1_1 C6_1 C7_1 -127.65(15)
C9_1 B1_1 C6_1 C7_1 -2.54(15)
C5_1 B1_1 C6_1 C7_1 117.49(15)
B1_1 C6_1 C7_1 C8_1 0.00(17)
C6_1 C7_1 C8_1 C9_1 3.21(19)
C7_1 C8_1 C9_1 B1_1 -4.80(17)
C2_1 B1_1 C9_1 C8_1 130.37(14)
C5_1 B1_1 C9_1 C8_1 -117.16(14)
C6_1 B1_1 C9_1 C8_1 4.38(16)
C6_2 C1_2 C2_2 C3_2 -2.9(2)
C1_2 C2_2 C3_2 C4_2 0.5(3)
C2_2 C3_2 C4_2 C5_2 2.1(3)
C3_2 C4_2 C5_2 C6_2 -2.2(3)
C4_2 C5_2 C6_2 C1_2 -0.3(2)
C2_2 C1_2 C6_2 C5_2 2.8(2)
C6_3 C1_3 C2_3 C3_3 1.3(2)
C1_3 C2_3 C3_3 C4_3 -0.7(3)
C2_3 C3_3 C4_3 C5_3 -0.3(3)
C3_3 C4_3 C5_3 C6_3 0.7(3)
C4_3 C5_3 C6_3 C1_3 -0.1(3)
C2_3 C1_3 C6_3 C5_3 -0.9(3)
C6_4 C1_4 C2_4 C3_4 -1.6(2)
C1_4 C2_4 C3_4 C4_4 1.5(3)
C2_4 C3_4 C4_4 C5_4 -0.8(3)
C3_4 C4_4 C5_4 C6_4 0.3(3)
C4_4 C5_4 C6_4 C1_4 -0.5(3)
C2_4 C1_4 C6_4 C5_4 1.1(2)
C6_5 C1_5 C2_5 C3_5 -0.5(3)
C1_5 C2_5 C3_5 C4_5 -0.4(3)
C2_5 C3_5 C4_5 C5_5 1.1(3)
C3_5 C4_5 C5_5 C6_5 -0.8(3)
C4_5 C5_5 C6_5 C1_5 -0.2(3)
C2_5 C1_5 C6_5 C5_5 0.9(3)
C6_6 C1_6 C2_6 C3_6 0.0
C1_6 C2_6 C3_6 C4_6 0.0
C2_6 C3_6 C4_6 C5_6 0.0
C3_6 C4_6 C5_6 C6_6 0.0
C4_6 C5_6 C6_6 C1_6 0.0
C2_6 C1_6 C6_6 C5_6 0.0
C6_26 C1_26 C2_26 C3_26 0.0
C1_26 C2_26 C3_26 C4_26 0.0
C2_26 C3_26 C4_26 C5_26 0.0
C3_26 C4_26 C5_26 C6_26 0.0
C4_26 C5_26 C6_26 C1_26 0.0
C2_26 C1_26 C6_26 C5_26 0.0
C6_7 C1_7 C2_7 C3_7 -0.3
C1_7 C2_7 C3_7 C4_7 0.9
C2_7 C3_7 C4_7 C5_7 -1.8
C3_7 C4_7 C5_7 C6_7 2.3
C2_7 C1_7 C6_7 C5_7 0.7
C4_7 C5_7 C6_7 C1_7 -1.7
C6_8 C1_8 C2_8 C3_8 -2.4
C1_8 C2_8 C3_8 C4_8 0.5
C2_8 C3_8 C4_8 C5_8 1.0
C3_8 C4_8 C5_8 C6_8 -0.6
C4_8 C5_8 C6_8 C1_8 -1.3
C2_8 C1_8 C6_8 C5_8 2.8
C6_9 C1_9 C2_9 C3_9 2.7
C1_9 C2_9 C3_9 C4_9 -0.6
C2_9 C3_9 C4_9 C5_9 -0.9
C3_9 C4_9 C5_9 C6_9 0.4
C4_9 C5_9 C6_9 C1_9 1.8
C2_9 C1_9 C6_9 C5_9 -3.3
C5_10 O1_10 C2_10 C3_10 1.1(2)
Li1 O1_10 C2_10 C3_10 173.43(15)
O1_10 C2_10 C3_10 C4_10 22.1(2)
C2_10 C3_10 C4_10 C5_10 -35.5(2)
C2_10 O1_10 C5_10 C4_10 -24.0(2)
Li1 O1_10 C5_10 C4_10 164.17(15)
C3_10 C4_10 C5_10 O1_10 36.8(2)
C5_11 O1_11 C2_11 C3_11 -1.9(12)
Li1 O1_11 C2_11 C3_11 -159.2(7)
O1_11 C2_11 C3_11 C4_11 20.9(10)
C2_11 C3_11 C4_11 C5_11 -31.1(8)
C2_11 O1_11 C5_11 C4_11 -17.8(11)
Li1 O1_11 C5_11 C4_11 139.9(7)
C3_11 C4_11 C5_11 O1_11 30.4(8)
C5_21 O1_21 C2_21 C3_21 23.4(5)
Li1 O1_21 C2_21 C3_21 -159.4(4)
O1_21 C2_21 C3_21 C4_21 -33.6(4)
C2_21 C3_21 C4_21 C5_21 30.6(4)
C2_21 O1_21 C5_21 C4_21 -4.2(5)
Li1 O1_21 C5_21 C4_21 178.9(4)
C3_21 C4_21 C5_21 O1_21 -17.0(5)
C5_12 O1_12 C2_12 C3_12 -21.4(14)
Li1 O1_12 C2_12 C3_12 144.5(11)
O1_12 C2_12 C3_12 C4_12 38.8(10)
C2_12 C3_12 C4_12 C5_12 -41.3(8)
C2_12 O1_12 C5_12 C4_12 -5.1(14)
Li1 O1_12 C5_12 C4_12 -170.0(11)
C3_12 C4_12 C5_12 O1_12 29.5(11)
C5_22 O1_22 C2_22 C3_22 16.1(5)
Li1 O1_22 C2_22 C3_22 -136.3(4)
O1_22 C2_22 C3_22 C4_22 -34.5(4)
C2_22 C3_22 C4_22 C5_22 39.6(4)
C2_22 O1_22 C5_22 C4_22 9.2(6)
Li1 O1_22 C5_22 C4_22 163.0(4)
C3_22 C4_22 C5_22 O1_22 -30.8(5)
C5_13 O1_13 C2_13 C3_13 -21.6(9)
Li1 O1_13 C2_13 C3_13 125.2(6)
O1_13 C2_13 C3_13 C4_13 31.7(7)
C2_13 C3_13 C4_13 C5_13 -29.6(6)
C2_13 O1_13 C5_13 C4_13 2.7(9)
Li1 O1_13 C5_13 C4_13 -148.2(5)
C3_13 C4_13 C5_13 O1_13 17.3(7)
C2_23 Li1 O1_23 C5_23 -138(3)
C5_23 O1_23 C2_23 C3_23 4.4(18)
Li1 O1_23 C2_23 C3_23 -144.9(9)
C5_23 O1_23 C2_23 Li1 149(2)
O1_23 Li1 C2_23 C3_23 55.3(15)
O1_23 C2_23 C3_23 C4_23 -25.6(14)
Li1 C2_23 C3_23 C4_23 -61.4(12)
C2_23 C3_23 C4_23 C5_23 36.0(10)
C2_23 O1_23 C5_23 C4_23 18.6(18)
Li1 O1_23 C5_23 C4_23 155.8(15)
C3_23 C4_23 C5_23 O1_23 -34.0(13)
C5_33 O1_33 C1_33 C2_33 -17.0(10)
Li1 O1_33 C1_33 C2_33 171.5(8)
O1_33 C1_33 C2_33 C3_33 30.5(8)
C1_33 C2_33 C3_33 C5_33 -32.2(8)
C1_33 O1_33 C5_33 C3_33 -3.6(11)
Li1 O1_33 C5_33 C3_33 168.6(8)
C2_33 C3_33 C5_33 O1_33 22.7(10)
C5_14 O1_14 C2_14 C3_14 24.9(3)
O1_14 C2_14 C3_14 C4_14 -35.4(2)
C2_14 C3_14 C4_14 C5_14 32.6(2)
C2_14 O1_14 C5_14 C4_14 -3.9(3)
C3_14 C4_14 C5_14 O1_14 -18.6(2)
