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#$Date: 2020-03-05 02:17:14 +0200 (Thu, 05 Mar 2020) $
#$Revision: 248982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703563.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_7703563
loop_
_publ_author_name
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Lukoyanov, Anton N.'
'Kozlova, Ekaterina A.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Alkali metal reduction of 1,3,2-diazaborol and 1,3,2-diazagermol
 derivatives based on 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2941
_journal_page_last               2946
_journal_paper_doi               10.1039/c9dt04652f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C96.75 H127 B2 Br2 Li4 N4 O4'
_chemical_formula_weight         1619.22
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2020-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                101.192(2)
_cell_angle_beta                 102.617(2)
_cell_angle_gamma                91.829(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2924(4)
_cell_length_b                   14.4434(3)
_cell_length_c                   24.8139(7)
_cell_measurement_reflns_used    10288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1560
_cell_measurement_theta_min      3.3300
_cell_volume                     4546.7(2)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 2003)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            73871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SCALE3 ABSPACK, CrysAlisPro, Agilent Technologies (2012) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       prism
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.435
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1209
_refine_ls_number_reflns         17853
_refine_ls_number_restraints     278
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0551
_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)+(0.0684P)²+0.8144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11573
_reflns_number_total             17853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04652f2.cif
_cod_data_source_block           bbian3
_cod_depositor_comments
'Adding full bibliography for 7703563--7703565.cif.'
_cod_database_code               7703563
_shelx_shelxl_version_number     2014/7
_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_min   0.558
_shelx_estimated_absorpt_t_max   0.746
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
B1A B 0.8477(3) 0.0789(3) 0.17142(14) 0.0315(8) Uani 1 1 d . . . . .
Br1A Br 0.99172(2) 0.09251(3) 0.21143(2) 0.04620(12) Uani 1 1 d . . . . .
N1A N 0.79434(17) 0.15200(17) 0.14973(9) 0.0261(5) Uani 1 1 d . . . . .
N2A N 0.78086(17) -0.00400(17) 0.16116(9) 0.0249(5) Uani 1 1 d . . . . .
C1A C 0.6909(2) 0.1127(2) 0.12515(11) 0.0240(6) Uani 1 1 d . . . . .
C2A C 0.6831(2) 0.0192(2) 0.13274(11) 0.0223(6) Uani 1 1 d . . . . .
C3A C 0.5818(2) -0.02210(19) 0.11041(11) 0.0199(6) Uani 1 1 d . . . . .
C4A C 0.5277(2) 0.05258(19) 0.08798(11) 0.0211(6) Uani 1 1 d . . . . .
C5A C 0.5952(2) 0.13741(19) 0.09734(11) 0.0227(6) Uani 1 1 d . . . . .
C6A C 0.5518(2) 0.2173(2) 0.07612(12) 0.0278(7) Uani 1 1 d . . . . .
H6AA H 0.5933 0.2746 0.0812 0.033 Uiso 1 1 calc R U . . .
C7A C 0.4491(2) 0.2087(2) 0.04831(12) 0.0280(7) Uani 1 1 d . . . . .
H7AA H 0.4209 0.2612 0.0341 0.034 Uiso 1 1 calc R U . . .
C8A C 0.3824(2) 0.1241(2) 0.03978(12) 0.0266(6) Uani 1 1 d . . . . .
H8AA H 0.3118 0.1220 0.0209 0.032 Uiso 1 1 calc R U . . .
C9A C 0.4226(2) 0.0425(2) 0.05992(11) 0.0223(6) Uani 1 1 d . . . . .
C10A C 0.3691(2) -0.04700(19) 0.05490(11) 0.0240(6) Uani 1 1 d . . . . .
H10A H 0.2994 -0.0595 0.0340 0.029 Uiso 1 1 calc R U . . .
C11A C 0.4197(2) -0.1179(2) 0.08117(11) 0.0234(6) Uani 1 1 d . . . . .
H11A H 0.3800 -0.1742 0.0805 0.028 Uiso 1 1 calc R U . . .
C12A C 0.5227(2) -0.10890(19) 0.10738(11) 0.0238(6) Uani 1 1 d . . . . .
H12A H 0.5542 -0.1587 0.1231 0.029 Uiso 1 1 calc R U . . .
C13A C 0.8298(2) 0.2476(2) 0.15266(13) 0.0321(7) Uani 1 1 d . . . . .
C14A C 0.8590(2) 0.2720(2) 0.10583(13) 0.0318(7) Uani 1 1 d . . . . .
C15A C 0.8996(3) 0.3640(2) 0.11141(15) 0.0456(9) Uani 1 1 d . . . . .
H15A H 0.9204 0.3820 0.0804 0.055 Uiso 1 1 calc R U . . .
C16A C 0.9104(3) 0.4300(3) 0.16122(16) 0.0554(10) Uani 1 1 d . . . . .
H16A H 0.9396 0.4923 0.1646 0.066 Uiso 1 1 calc R U . . .
C17A C 0.8789(3) 0.4050(3) 0.20552(16) 0.0608(11) Uani 1 1 d . . . . .
H17A H 0.8860 0.4510 0.2394 0.073 Uiso 1 1 calc R U . . .
C18A C 0.8368(3) 0.3143(2) 0.20269(14) 0.0468(9) Uani 1 1 d . . . . .
C19A C 0.8461(2) 0.1994(2) 0.05127(13) 0.0346(7) Uani 1 1 d . . . . .
H19A H 0.7826 0.1571 0.0472 0.042 Uiso 1 1 calc R U . . .
C20A C 0.9375(3) 0.1376(3) 0.05320(15) 0.0529(10) Uani 1 1 d . . . . .
H20A H 0.9266 0.0905 0.0178 0.079 Uiso 1 1 calc R U . . .
H20B H 0.9433 0.1053 0.0849 0.079 Uiso 1 1 calc R U . . .
H20C H 1.0013 0.1774 0.0581 0.079 Uiso 1 1 calc R U . . .
C21A C 0.8313(3) 0.2432(2) -0.00096(13) 0.0381(8) Uani 1 1 d . . . . .
H21A H 0.8165 0.1928 -0.0350 0.057 Uiso 1 1 calc R U . . .
H21B H 0.8946 0.2813 0.0004 0.057 Uiso 1 1 calc R U . . .
H21C H 0.7734 0.2837 -0.0018 0.057 Uiso 1 1 calc R U . . .
C22A C 0.7986(4) 0.2914(3) 0.25180(16) 0.0702(13) Uani 1 1 d . . . . .
H22A H 0.7661 0.2250 0.2405 0.084 Uiso 1 1 calc R U . . .
C23A C 0.8873(4) 0.2968(3) 0.30330(18) 0.0884(16) Uani 1 1 d . . . . .
H23A H 0.8610 0.2762 0.3334 0.133 Uiso 1 1 calc R U . . .
H23B H 0.9176 0.3622 0.3166 0.133 Uiso 1 1 calc R U . . .
H23C H 0.9401 0.2555 0.2930 0.133 Uiso 1 1 calc R U . . .
C24A C 0.7161(4) 0.3573(4) 0.2667(2) 0.0964(18) Uani 1 1 d . . . . .
H24A H 0.6880 0.3375 0.2964 0.145 Uiso 1 1 calc R U . . .
H24B H 0.6603 0.3542 0.2331 0.145 Uiso 1 1 calc R U . . .
H24C H 0.7473 0.4224 0.2801 0.145 Uiso 1 1 calc R U . . .
C25A C 0.7967(2) -0.0922(2) 0.17836(12) 0.0275(7) Uani 1 1 d . . . . .
C26A C 0.8407(2) -0.1635(2) 0.14600(13) 0.0345(7) Uani 1 1 d . . . . .
C27A C 0.8575(3) -0.2473(3) 0.16506(15) 0.0431(8) Uani 1 1 d . . . . .
H27A H 0.8893 -0.2958 0.1445 0.052 Uiso 1 1 calc R U . . .
C28A C 0.8292(3) -0.2615(3) 0.21302(15) 0.0481(9) Uani 1 1 d . . . . .
H28A H 0.8417 -0.3192 0.2254 0.058 Uiso 1 1 calc R U . . .
C29A C 0.7828(3) -0.1925(3) 0.24321(15) 0.0442(9) Uani 1 1 d . . . . .
H29A H 0.7621 -0.2035 0.2759 0.053 Uiso 1 1 calc R U . . .
C30A C 0.7658(2) -0.1069(2) 0.22670(13) 0.0344(7) Uani 1 1 d . . . . .
C31A C 0.8699(3) -0.1509(2) 0.09175(13) 0.0404(8) Uani 1 1 d . . . . .
H31A H 0.8413 -0.0915 0.0819 0.049 Uiso 1 1 calc R U . . .
C32A C 0.9873(3) -0.1402(3) 0.09954(17) 0.0664(12) Uani 1 1 d . . . . .
H32A H 1.0168 -0.0893 0.1322 0.100 Uiso 1 1 calc R U . . .
H32B H 1.0040 -0.1246 0.0656 0.100 Uiso 1 1 calc R U . . .
H32C H 1.0164 -0.1997 0.1058 0.100 Uiso 1 1 calc R U . . .
C33A C 0.8242(3) -0.2329(3) 0.04257(15) 0.0523(10) Uani 1 1 d . . . . .
H33A H 0.7496 -0.2425 0.0393 0.078 Uiso 1 1 calc R U . . .
H33B H 0.8571 -0.2907 0.0493 0.078 Uiso 1 1 calc R U . . .
H33C H 0.8367 -0.2183 0.0075 0.078 Uiso 1 1 calc R U . . .
C34A C 0.7177(3) -0.0295(3) 0.26114(13) 0.0414(8) Uani 1 1 d . . . . .
H34A H 0.6933 0.0164 0.2366 0.050 Uiso 1 1 calc R U . . .
C35A C 0.6242(3) -0.0664(3) 0.27910(16) 0.0493(9) Uani 1 1 d . . . . .
H35A H 0.5949 -0.0133 0.3000 0.074 Uiso 1 1 calc R U . . .
H35B H 0.6455 -0.1117 0.3033 0.074 Uiso 1 1 calc R U . . .
H35C H 0.5720 -0.0978 0.2456 0.074 Uiso 1 1 calc R U . . .
C36A C 0.7964(3) 0.0252(3) 0.31298(18) 0.0745(14) Uani 1 1 d . . . . .
H36A H 0.7621 0.0734 0.3345 0.112 Uiso 1 1 calc R U . . .
H36B H 0.8520 0.0559 0.3009 0.112 Uiso 1 1 calc R U . . .
H36C H 0.8256 -0.0186 0.3368 0.112 Uiso 1 1 calc R U . . .
Li1A Li 0.5073(4) 0.1032(4) -0.0112(2) 0.0338(12) Uani 1 1 d . . . . .
Li2A Li 0.3977(6) 0.1967(4) 0.1308(2) 0.0518(16) Uani 1 1 d . . . . .
O1SA O 0.35942(17) 0.11822(16) 0.18026(9) 0.0390(5) Uani 1 1 d . . . . .
C1SA C 0.4404(3) 0.0858(3) 0.21886(14) 0.0459(9) Uani 1 1 d . . . . .
H1SB H 0.4630 0.0256 0.2003 0.055 Uiso 1 1 calc R U . . .
H1SC H 0.4155 0.0748 0.2521 0.055 Uiso 1 1 calc R U . . .
C2SA C 0.5285(3) 0.1608(3) 0.23685(15) 0.0565(10) Uani 1 1 d . . . . .
H2SB H 0.5826 0.1433 0.2660 0.085 Uiso 1 1 calc R U . . .
H2SC H 0.5037 0.2214 0.2520 0.085 Uiso 1 1 calc R U . . .
H2SD H 0.5568 0.1667 0.2043 0.085 Uiso 1 1 calc R U . . .
C3SA C 0.2688(3) 0.0520(3) 0.16415(15) 0.0487(9) Uani 1 1 d . . . . .
H3SB H 0.2414 0.0480 0.1977 0.058 Uiso 1 1 calc R U . . .
H3SC H 0.2874 -0.0117 0.1483 0.058 Uiso 1 1 calc R U . . .
C4SA C 0.1884(3) 0.0847(3) 0.12112(17) 0.0575(11) Uani 1 1 d . . . . .
H4SA H 0.1269 0.0399 0.1100 0.086 Uiso 1 1 calc R U . . .
H4SB H 0.2158 0.0882 0.0879 0.086 Uiso 1 1 calc R U . . .
H4SC H 0.1697 0.1475 0.1372 0.086 Uiso 1 1 calc R U . . .
O2SA O 0.3587(8) 0.3268(8) 0.1576(5) 0.030(3) Uani 0.3333 1 d D U P A 1
C5SA C 0.4021(12) 0.4120(10) 0.1456(8) 0.077(5) Uani 0.3333 1 d D U P A 1
H5SB H 0.3657 0.4667 0.1603 0.092 Uiso 0.3333 1 calc R U P A 1
H5SC H 0.3902 0.4056 0.1042 0.092 Uiso 0.3333 1 calc R U P A 1
C6SA C 0.5167(12) 0.4311(13) 0.1715(8) 0.106(6) Uani 0.3333 1 d D U P A 1
H6SB H 0.5423 0.4891 0.1622 0.159 Uiso 0.3333 1 calc R U P A 1
H6SC H 0.5288 0.4388 0.2126 0.159 Uiso 0.3333 1 calc R U P A 1
H6SD H 0.5533 0.3778 0.1565 0.159 Uiso 0.3333 1 calc R U P A 1
C7SA C 0.3062(10) 0.3505(14) 0.2031(5) 0.035(4) Uani 0.3333 1 d D U P A 1
H7SB H 0.3443 0.4059 0.2310 0.043 Uiso 0.3333 1 calc R U P A 1
H7SC H 0.3061 0.2967 0.2225 0.043 Uiso 0.3333 1 calc R U P A 1
C8SA C 0.1961(11) 0.3731(12) 0.1821(7) 0.061(4) Uani 0.3333 1 d D U P A 1
H8SB H 0.1631 0.3888 0.2141 0.092 Uiso 0.3333 1 calc R U P A 1
H8SC H 0.1960 0.4271 0.1636 0.092 Uiso 0.3333 1 calc R U P A 1
H8SD H 0.1578 0.3180 0.1551 0.092 Uiso 0.3333 1 calc R U P A 1
O2SQ O 0.3210(7) 0.3090(7) 0.1518(4) 0.038(3) Uani 0.3333 1 d D U P A 2
C5SQ C 0.3277(10) 0.3868(8) 0.1237(6) 0.071(4) Uani 0.3333 1 d D U P A 2
H5SD H 0.2766 0.4323 0.1328 0.086 Uiso 0.3333 1 calc R U P A 2
H5SE H 0.3104 0.3626 0.0823 0.086 Uiso 0.3333 1 calc R U P A 2
C6SQ C 0.4348(11) 0.4373(14) 0.1414(9) 0.081(5) Uani 0.3333 1 d D U P A 2
H6SE H 0.4369 0.4896 0.1216 0.121 Uiso 0.3333 1 calc R U P A 2
H6SF H 0.4516 0.4623 0.1822 0.121 Uiso 0.3333 1 calc R U P A 2
H6SG H 0.4853 0.3927 0.1318 0.121 Uiso 0.3333 1 calc R U P A 2
C7SQ C 0.2919(11) 0.3307(14) 0.2055(5) 0.058(6) Uani 0.3333 1 d D U P A 2
H7SD H 0.3336 0.3883 0.2289 0.070 Uiso 0.3333 1 calc R U P A 2
H7SG H 0.3086 0.2780 0.2253 0.070 Uiso 0.3333 1 calc R U P A 2
C8SQ C 0.1787(10) 0.3463(11) 0.2000(7) 0.071(4) Uani 0.3333 1 d D U P A 2
H8SE H 0.1639 0.3606 0.2376 0.107 Uiso 0.3333 1 calc R U P A 2
H8SF H 0.1618 0.3994 0.1812 0.107 Uiso 0.3333 1 calc R U P A 2
H8SG H 0.1368 0.2890 0.1776 0.107 Uiso 0.3333 1 calc R U P A 2
O2SW O 0.3999(7) 0.3282(7) 0.1689(4) 0.045(3) Uani 0.3333 1 d D U P A 3
C5SW C 0.4526(10) 0.4116(8) 0.1598(5) 0.048(3) Uani 0.3333 1 d D U P A 3
H5SF H 0.5165 0.3943 0.1472 0.057 Uiso 0.3333 1 calc R U P A 3
H5SG H 0.4720 0.4594 0.1955 0.057 Uiso 0.3333 1 calc R U P A 3
C6SW C 0.3817(11) 0.4522(11) 0.1155(6) 0.082(5) Uani 0.3333 1 d D U P A 3
H6SH H 0.4169 0.5085 0.1092 0.124 Uiso 0.3333 1 calc R U P A 3
H6SI H 0.3632 0.4048 0.0801 0.124 Uiso 0.3333 1 calc R U P A 3
H6SJ H 0.3188 0.4697 0.1282 0.124 Uiso 0.3333 1 calc R U P A 3
C7SW C 0.3452(11) 0.3533(13) 0.2132(6) 0.065(5) Uani 0.3333 1 d D U P A 3
H7SE H 0.3884 0.4027 0.2435 0.078 Uiso 0.3333 1 calc R U P A 3
H7SF H 0.3364 0.2970 0.2295 0.078 Uiso 0.3333 1 calc R U P A 3
C8SW C 0.2400(11) 0.3893(13) 0.1951(8) 0.085(5) Uani 0.3333 1 d D U P A 3
H8SH H 0.2086 0.4046 0.2277 0.127 Uiso 0.3333 1 calc R U P A 3
H8SI H 0.2477 0.4463 0.1800 0.127 Uiso 0.3333 1 calc R U P A 3
H8SJ H 0.1956 0.3404 0.1659 0.127 Uiso 0.3333 1 calc R U P A 3
B1B B 1.3101(3) -0.3462(2) 0.38096(15) 0.0317(8) Uani 1 1 d . . . . .
Br1B Br 1.28401(4) -0.48085(2) 0.35069(2) 0.05687(14) Uani 1 1 d . . . . .
N1B N 1.28035(18) -0.29733(16) 0.42974(10) 0.0267(5) Uani 1 1 d . . . . .
N2B N 1.36165(19) -0.28183(16) 0.35768(9) 0.0269(5) Uani 1 1 d . . . . .
C1B C 1.3136(2) -0.20018(19) 0.43599(11) 0.0214(6) Uani 1 1 d . . . . .
C2B C 1.3619(2) -0.19150(19) 0.39251(11) 0.0228(6) Uani 1 1 d . . . . .
C3B C 1.3916(2) -0.09707(19) 0.39521(11) 0.0218(6) Uani 1 1 d . . . . .
C4B C 1.3597(2) -0.04767(19) 0.44433(11) 0.0210(6) Uani 1 1 d . . . . .
C5B C 1.3105(2) -0.11189(19) 0.47049(11) 0.0211(6) Uani 1 1 d . . . . .
C6B C 1.2731(2) -0.0712(2) 0.51978(11) 0.0248(6) Uani 1 1 d . . . . .
H6BA H 1.2419 -0.1106 0.5391 0.030 Uiso 1 1 calc R U . . .
C7B C 1.2836(2) 0.0247(2) 0.53811(12) 0.0275(7) Uani 1 1 d . . . . .
H7BA H 1.2577 0.0509 0.5701 0.033 Uiso 1 1 calc R U . . .
C8B C 1.3316(2) 0.0884(2) 0.51157(12) 0.0278(7) Uani 1 1 d . . . . .
H8BA H 1.3365 0.1548 0.5259 0.033 Uiso 1 1 calc R U . . .
C9B C 1.3721(2) 0.05102(19) 0.46325(11) 0.0234(6) Uani 1 1 d . . . . .
C10B C 1.4170(2) 0.1035(2) 0.42998(12) 0.0269(6) Uani 1 1 d . . . . .
H10B H 1.4285 0.1704 0.4411 0.032 Uiso 1 1 calc R U . . .
C11B C 1.4446(2) 0.0549(2) 0.37967(12) 0.0278(7) Uani 1 1 d . . . . .
H11B H 1.4711 0.0918 0.3574 0.033 Uiso 1 1 calc R U . . .
C12B C 1.4350(2) -0.0414(2) 0.36198(12) 0.0249(6) Uani 1 1 d . . . . .
H12B H 1.4560 -0.0707 0.3290 0.030 Uiso 1 1 calc R U . . .
C13B C 1.2197(2) -0.32940(19) 0.46480(12) 0.0269(7) Uani 1 1 d . . . . .
C14B C 1.2674(2) -0.3377(2) 0.51922(12) 0.0268(7) Uani 1 1 d . . . . .
C15B C 1.2070(2) -0.3689(2) 0.55286(13) 0.0342(7) Uani 1 1 d . . . . .
H15B H 1.2382 -0.3745 0.5903 0.041 Uiso 1 1 calc R U . . .
C16B C 1.1024(3) -0.3916(3) 0.53198(15) 0.0458(9) Uani 1 1 d . . . . .
H16B H 1.0621 -0.4137 0.5549 0.055 Uiso 1 1 calc R U . . .
C17B C 1.0561(3) -0.3825(3) 0.47846(15) 0.0478(9) Uani 1 1 d . . . . .
H17B H 0.9840 -0.3986 0.4648 0.057 Uiso 1 1 calc R U . . .
C18B C 1.1126(2) -0.3500(2) 0.44343(13) 0.0361(8) Uani 1 1 d . . . . .
C19B C 1.3834(2) -0.3152(2) 0.54102(12) 0.0306(7) Uani 1 1 d . . . . .
H19B H 1.4034 -0.2597 0.5260 0.037 Uiso 1 1 calc R U . . .
C20B C 1.4414(3) -0.3976(3) 0.51874(16) 0.0512(9) Uani 1 1 d . . . . .
H20D H 1.5158 -0.3790 0.5290 0.077 Uiso 1 1 calc R U . . .
H20E H 1.4181 -0.4153 0.4776 0.077 Uiso 1 1 calc R U . . .
H20F H 1.4279 -0.4517 0.5353 0.077 Uiso 1 1 calc R U . . .
C21B C 1.4179(3) -0.2887(2) 0.60564(13) 0.0385(8) Uani 1 1 d . . . . .
H21D H 1.3799 -0.2359 0.6199 0.058 Uiso 1 1 calc R U . . .
H21E H 1.4922 -0.2699 0.6167 0.058 Uiso 1 1 calc R U . . .
H21F H 1.4036 -0.3434 0.6216 0.058 Uiso 1 1 calc R U . . .
C22B C 1.0564(3) -0.3339(3) 0.38614(15) 0.0481(9) Uani 1 1 d . . . . .
H22B H 1.1092 -0.3122 0.3672 0.058 Uiso 1 1 calc R U . . .
C23B C 0.9986(4) -0.4245(3) 0.34840(18) 0.0782(14) Uani 1 1 d . . . . .
H23D H 0.9667 -0.4121 0.3112 0.117 Uiso 1 1 calc R U . . .
H23E H 0.9447 -0.4461 0.3655 0.117 Uiso 1 1 calc R U . . .
H23F H 1.0472 -0.4736 0.3442 0.117 Uiso 1 1 calc R U . . .
C24B C 0.9819(3) -0.2563(3) 0.39266(18) 0.0670(12) Uani 1 1 d . . . . .
H24D H 0.9481 -0.2458 0.3553 0.100 Uiso 1 1 calc R U . . .
H24E H 1.0204 -0.1976 0.4154 0.100 Uiso 1 1 calc R U . . .
H24F H 0.9295 -0.2758 0.4114 0.100 Uiso 1 1 calc R U . . .
C25B C 1.4012(3) -0.2954(2) 0.30765(13) 0.0362(8) Uani 1 1 d . . . . .
C26B C 1.5017(3) -0.3252(2) 0.30951(16) 0.0460(9) Uani 1 1 d . . . . .
C27B C 1.5363(4) -0.3381(3) 0.25953(19) 0.0641(13) Uani 1 1 d . . . . .
H27B H 1.6028 -0.3599 0.2592 0.077 Uiso 1 1 calc R U . . .
C28B C 1.4760(5) -0.3200(3) 0.21098(19) 0.0779(16) Uani 1 1 d . . . . .
H28B H 1.5015 -0.3293 0.1776 0.093 Uiso 1 1 calc R U . . .
C29B C 1.3800(4) -0.2887(3) 0.20989(16) 0.0702(13) Uani 1 1 d . . . . .
H29B H 1.3402 -0.2754 0.1759 0.084 Uiso 1 1 calc R U . . .
C30B C 1.3390(3) -0.2759(2) 0.25816(14) 0.0504(10) Uani 1 1 d . . . . .
C31B C 1.5712(3) -0.3426(2) 0.36275(17) 0.0496(10) Uani 1 1 d . . . . .
H31B H 1.5391 -0.3177 0.3950 0.060 Uiso 1 1 calc R U . . .
C32B C 1.5818(4) -0.4491(3) 0.3600(2) 0.0857(16) Uani 1 1 d . . . . .
H32D H 1.6269 -0.4584 0.3952 0.129 Uiso 1 1 calc R U . . .
H32E H 1.6119 -0.4753 0.3282 0.129 Uiso 1 1 calc R U . . .
H32F H 1.5135 -0.4815 0.3550 0.129 Uiso 1 1 calc R U . . .
C33B C 1.6791(3) -0.2913(3) 0.37451(19) 0.0606(11) Uani 1 1 d . . . . .
H33D H 1.7191 -0.2981 0.4115 0.091 Uiso 1 1 calc R U . . .
H33E H 1.6724 -0.2240 0.3743 0.091 Uiso 1 1 calc R U . . .
H33F H 1.7147 -0.3190 0.3453 0.091 Uiso 1 1 calc R U . . .
C34B C 1.2331(4) -0.2424(3) 0.25678(16) 0.0614(11) Uani 1 1 d . . . . .
H34B H 1.2301 -0.2148 0.2966 0.074 Uiso 1 1 calc R U . . .
C35B C 1.2116(5) -0.1638(4) 0.2229(2) 0.113(2) Uani 1 1 d . . . . .
H35D H 1.1449 -0.1394 0.2263 0.169 Uiso 1 1 calc R U . . .
H35E H 1.2099 -0.1896 0.1831 0.169 Uiso 1 1 calc R U . . .
H35F H 1.2665 -0.1124 0.2378 0.169 Uiso 1 1 calc R U . . .
C36B C 1.1509(4) -0.3249(4) 0.2348(2) 0.0875(15) Uani 1 1 d . . . . .
H36D H 1.0831 -0.3025 0.2379 0.131 Uiso 1 1 calc R U . . .
H36E H 1.1670 -0.3737 0.2573 0.131 Uiso 1 1 calc R U . . .
H36F H 1.1494 -0.3517 0.1952 0.131 Uiso 1 1 calc R U . . .
Li1B Li 1.4479(4) -0.0094(4) 0.5503(2) 0.0354(12) Uani 1 1 d . . . . .
Li2B Li 1.2404(4) 0.1285(4) 0.4274(3) 0.0461(14) Uani 1 1 d . . . . .
O1SB O 1.2197(2) 0.24991(18) 0.40783(11) 0.0630(7) Uani 1 1 d D . . . .
C1SB C 1.1647(5) 0.2466(5) 0.3500(2) 0.054(2) Uani 0.582(11) 1 d D U P B 1
H1SD H 1.1377 0.3086 0.3459 0.065 Uiso 0.582(11) 1 calc R U P B 1
H1SE H 1.1059 0.1977 0.3386 0.065 Uiso 0.582(11) 1 calc R U P B 1
C2SB C 1.2417(6) 0.2228(8) 0.3142(3) 0.073(3) Uani 0.582(11) 1 d D U P B 1
H2SE H 1.2082 0.2197 0.2746 0.109 Uiso 0.582(11) 1 calc R U P B 1
H2SF H 1.2994 0.2718 0.3261 0.109 Uiso 0.582(11) 1 calc R U P B 1
H2SG H 1.2677 0.1614 0.3187 0.109 Uiso 0.582(11) 1 calc R U P B 1
C1SR C 1.2289(12) 0.2656(6) 0.3527(3) 0.074(4) Uiso 0.418(11) 1 d D . P B 2
H1SF H 1.2935 0.3052 0.3569 0.089 Uiso 0.418(11) 1 calc R U P B 2
H1SG H 1.1700 0.2999 0.3368 0.089 Uiso 0.418(11) 1 calc R U P B 2
C2SR C 1.2302(7) 0.1726(6) 0.3128(4) 0.042(3) Uiso 0.418(11) 1 d D . P B 2
H2SH H 1.2364 0.1844 0.2761 0.063 Uiso 0.418(11) 1 calc R U P B 2
H2SI H 1.2892 0.1391 0.3283 0.063 Uiso 0.418(11) 1 calc R U P B 2
H2SJ H 1.1658 0.1338 0.3083 0.063 Uiso 0.418(11) 1 calc R U P B 2
C3SB C 1.2638(4) 0.3357(4) 0.4476(2) 0.049(2) Uani 0.591(8) 1 d D U P B 1
H3SD H 1.3100 0.3714 0.4312 0.059 Uiso 0.591(8) 1 calc R U P B 1
H3SE H 1.3052 0.3200 0.4824 0.059 Uiso 0.591(8) 1 calc R U P B 1
C4SB C 1.1793(6) 0.3948(6) 0.4613(4) 0.083(3) Uani 0.591(8) 1 d D U P B 1
H4SD H 1.2093 0.4531 0.4883 0.125 Uiso 0.591(8) 1 calc R U P B 1
H4SE H 1.1389 0.4108 0.4268 0.125 Uiso 0.591(8) 1 calc R U P B 1
H4SF H 1.1342 0.3595 0.4779 0.125 Uiso 0.591(8) 1 calc R U P B 1
C3SR C 1.1904(10) 0.3421(6) 0.4323(4) 0.082(4) Uani 0.409(8) 1 d D U P B 2
H3SF H 1.1144 0.3428 0.4264 0.098 Uiso 0.409(8) 1 calc R U P B 2
H3SG H 1.2167 0.3925 0.4158 0.098 Uiso 0.409(8) 1 calc R U P B 2
C4SR C 1.2411(8) 0.3544(8) 0.4938(4) 0.064(3) Uani 0.409(8) 1 d D U P B 2
H4SG H 1.2257 0.4155 0.5142 0.096 Uiso 0.409(8) 1 calc R U P B 2
H4SH H 1.2146 0.3032 0.5089 0.096 Uiso 0.409(8) 1 calc R U P B 2
H4SI H 1.3161 0.3526 0.4984 0.096 Uiso 0.409(8) 1 calc R U P B 2
O2SB O 1.1156(2) 0.0415(3) 0.39282(14) 0.0444(10) Uani 0.751(5) 1 d D U P C 1
C5SB C 1.0474(4) 0.0310(4) 0.4297(2) 0.0538(15) Uani 0.751(5) 1 d D U P C 1
H5SH H 1.0822 -0.0003 0.4601 0.065 Uiso 0.751(5) 1 calc R U P C 1
H5SI H 0.9839 -0.0086 0.4081 0.065 Uiso 0.751(5) 1 calc R U P C 1
C6SB C 1.0203(7) 0.1281(5) 0.4548(4) 0.094(2) Uani 0.751(5) 1 d D U P C 1
H6SK H 0.9740 0.1223 0.4800 0.142 Uiso 0.751(5) 1 calc R U P C 1
H6SL H 1.0835 0.1667 0.4762 0.142 Uiso 0.751(5) 1 calc R U P C 1
H6SM H 0.9856 0.1584 0.4244 0.142 Uiso 0.751(5) 1 calc R U P C 1
C7SB C 1.1288(5) -0.0491(5) 0.3589(3) 0.043(2) Uani 0.751(5) 1 d D U P C 1
H7SH H 1.1421 -0.0954 0.3838 0.051 Uiso 0.751(5) 1 calc R U P C 1
H7SI H 1.1907 -0.0423 0.3436 0.051 Uiso 0.751(5) 1 calc R U P C 1
C8SB C 1.0395(4) -0.0881(4) 0.3112(2) 0.0734(19) Uani 0.751(5) 1 d D U P C 1
H8SK H 1.0551 -0.1491 0.2908 0.110 Uiso 0.751(5) 1 calc R U P C 1
H8SL H 0.9779 -0.0971 0.3259 0.110 Uiso 0.751(5) 1 calc R U P C 1
H8SM H 1.0266 -0.0439 0.2856 0.110 Uiso 0.751(5) 1 calc R U P C 1
O2SR O 1.1118(9) 0.0858(7) 0.4225(5) 0.058(4) Uani 0.249(5) 1 d D U P C 2
C5SR C 1.0689(11) 0.1273(13) 0.4704(5) 0.054(5) Uani 0.249(5) 1 d D U P C 2
H5SJ H 1.1153 0.1816 0.4946 0.065 Uiso 0.249(5) 1 calc R U P C 2
H5SK H 1.0616 0.0797 0.4934 0.065 Uiso 0.249(5) 1 calc R U P C 2
C6SR C 0.9645(11) 0.1600(13) 0.4472(8) 0.067(5) Uani 0.249(5) 1 d D U P C 2
H6SN H 0.9339 0.1882 0.4785 0.100 Uiso 0.249(5) 1 calc R U P C 2
H6SO H 0.9726 0.2072 0.4247 0.100 Uiso 0.249(5) 1 calc R U P C 2
H6SP H 0.9191 0.1058 0.4235 0.100 Uiso 0.249(5) 1 calc R U P C 2
C7SR C 1.0840(13) -0.0149(8) 0.4034(7) 0.051(4) Uani 0.249(5) 1 d D U P C 2
H7SJ H 1.0082 -0.0289 0.3957 0.062 Uiso 0.249(5) 1 calc R U P C 2
H7SK H 1.1183 -0.0505 0.4316 0.062 Uiso 0.249(5) 1 calc R U P C 2
C8SR C 1.123(3) -0.039(2) 0.3498(10) 0.099(16) Uani 0.249(5) 1 d D U P C 2
H8SN H 1.1075 -0.1064 0.3333 0.148 Uiso 0.249(5) 1 calc R U P C 2
H8SO H 1.0886 -0.0018 0.3228 0.148 Uiso 0.249(5) 1 calc R U P C 2
H8SP H 1.1978 -0.0232 0.3585 0.148 Uiso 0.249(5) 1 calc R U P C 2
C1S C 1.1930(5) 0.5207(4) 0.0330(3) 0.0735(17) Uani 0.75 1 d D U P . .
H1SA H 1.2655 0.5205 0.0364 0.088 Uiso 0.75 1 calc R U P . .
C2S C 1.1529(4) 0.5609(4) 0.0778(2) 0.0677(16) Uani 0.75 1 d D U P . .
H2SA H 1.1975 0.5886 0.1132 0.081 Uiso 0.75 1 calc R U P . .
C3S C 1.0486(4) 0.5607(4) 0.0711(2) 0.0711(16) Uani 0.75 1 d D U P . .
H3SA H 1.0211 0.5884 0.1021 0.085 Uiso 0.75 1 calc R U P . .
C4S C 0.9802(4) 0.5205(3) 0.0192(2) 0.0528(13) Uani 0.75 1 d D U P . .
C5S C 0.8745(4) 0.5187(4) 0.0161(3) 0.0708(16) Uani 0.75 1 d D U P . .
H5SA H 0.8495 0.5450 0.0484 0.085 Uiso 0.75 1 calc R U P . .
C6S C 0.5999(3) 0.6249(3) 0.08082(19) 0.0571(11) Uani 1 1 d . U . . .
H6SA H 0.6255 0.6816 0.1077 0.068 Uiso 1 1 calc R U . . .
C7S C 0.6533(3) 0.5428(3) 0.08290(19) 0.0607(11) Uani 1 1 d . U . . .
H7SA H 0.7137 0.5433 0.1117 0.073 Uiso 1 1 calc R U . . .
C8S C 0.6172(3) 0.4614(3) 0.04278(19) 0.0580(11) Uani 1 1 d . U . . .
H8SA H 0.6543 0.4064 0.0439 0.070 Uiso 1 1 calc R U . . .
C9S C 0.5269(3) 0.4579(2) 0.00030(16) 0.0462(9) Uani 1 1 d . U . . .
C10S C 0.4867(3) 0.3763(3) -0.04134(18) 0.0533(10) Uani 1 1 d . U . . .
H10C H 0.5223 0.3203 -0.0413 0.064 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N2A B1A N1A 110.8(3) . . ?
N2A B1A Br1A 124.9(3) . . ?
N1A B1A Br1A 124.3(2) . . ?
B1A N1A C1A 105.7(2) . . ?
B1A N1A C13A 129.8(2) . . ?
C1A N1A C13A 124.4(2) . . ?
B1A N2A C2A 105.5(2) . . ?
B1A N2A C25A 131.3(2) . . ?
C2A N2A C25A 123.0(2) . . ?
C5A C1A C2A 110.5(2) . . ?
C5A C1A N1A 140.9(3) . . ?
C2A C1A N1A 108.6(2) . . ?
C1A C2A C3A 110.9(2) . . ?
C1A C2A N2A 109.5(2) . . ?
C3A C2A N2A 139.6(3) . . ?
C2A C3A C12A 138.8(3) . . ?
C2A C3A C4A 103.2(2) . . ?
C12A C3A C4A 117.9(2) . . ?
C2A C3A Li1A 130.7(2) . 2_655 ?
C12A C3A Li1A 66.44(18) . 2_655 ?
C4A C3A Li1A 76.83(19) . 2_655 ?
C9A C4A C5A 124.6(3) . . ?
C9A C4A C3A 123.7(2) . . ?
C5A C4A C3A 111.7(2) . . ?
C9A C4A Li1A 71.00(19) . 2_655 ?
C5A C4A Li1A 133.3(2) . 2_655 ?
C3A C4A Li1A 70.40(18) . 2_655 ?
C9A C4A Li1A 70.45(19) . . ?
C5A C4A Li1A 73.10(18) . . ?
C3A C4A Li1A 131.5(2) . . ?
Li1A C4A Li1A 73.28(19) 2_655 . ?
C1A C5A C6A 138.7(3) . . ?
C1A C5A C4A 103.6(2) . . ?
C6A C5A C4A 117.7(3) . . ?
C1A C5A Li1A 129.7(2) . . ?
C6A C5A Li1A 64.56(18) . . ?
C4A C5A Li1A 75.24(18) . . ?
C7A C6A C5A 118.6(3) . . ?
C7A C6A Li1A 64.5(2) . . ?
C5A C6A Li1A 82.5(2) . . ?
C7A C6A Li2A 58.5(2) . . ?
C5A C6A Li2A 87.0(2) . . ?
Li1A C6A Li2A 106.3(2) . . ?
C6A C7A C8A 123.1(3) . . ?
C6A C7A Li1A 80.9(2) . . ?
C8A C7A Li1A 75.0(2) . . ?
C6A C7A Li2A 91.2(3) . . ?
C8A C7A Li2A 69.1(2) . . ?
Li1A C7A Li2A 130.6(2) . . ?
C7A C8A C9A 120.1(3) . . ?
C7A C8A Li2A 74.4(2) . . ?
C9A C8A Li2A 87.9(2) . . ?
C7A C8A Li1A 67.6(2) . . ?
C9A C8A Li1A 83.3(2) . . ?
Li2A C8A Li1A 129.1(3) . . ?
C4A C9A C10A 116.2(3) . . ?
C4A C9A C8A 115.8(2) . . ?
C10A C9A C8A 128.0(3) . . ?
C4A C9A Li1A 77.2(2) . 2_655 ?
C10A C9A Li1A 62.20(18) . 2_655 ?
C8A C9A Li1A 131.5(2) . 2_655 ?
C4A C9A Li1A 78.36(19) . . ?
C10A C9A Li1A 129.3(2) . . ?
C8A C9A Li1A 62.72(18) . . ?
Li1A C9A Li1A 76.33(19) 2_655 . ?
C4A C9A Li2A 87.7(2) . . ?
C10A C9A Li2A 123.3(2) . . ?
C8A C9A Li2A 58.97(19) . . ?
Li1A C9A Li2A 164.4(2) 2_655 . ?
Li1A C9A Li2A 104.5(2) . . ?
C9A C10A C11A 120.3(2) . . ?
C9A C10A Li1A 83.7(2) . 2_655 ?
C11A C10A Li1A 69.7(2) . 2_655 ?
C12A C11A C10A 123.4(3) . . ?
C12A C11A Li1A 78.3(2) . 2_655 ?
C10A C11A Li1A 72.9(2) . 2_655 ?
C11A C12A C3A 118.3(3) . . ?
C11A C12A Li1A 66.8(2) . 2_655 ?
C3A C12A Li1A 79.4(2) . 2_655 ?
C18A C13A C14A 121.6(3) . . ?
C18A C13A N1A 119.1(3) . . ?
C14A C13A N1A 119.3(3) . . ?
C15A C14A C13A 117.8(3) . . ?
C15A C14A C19A 121.7(3) . . ?
C13A C14A C19A 120.5(3) . . ?
C16A C15A C14A 121.3(3) . . ?
C17A C16A C15A 119.6(3) . . ?
C16A C17A C18A 122.1(3) . . ?
C17A C18A C13A 117.5(3) . . ?
C17A C18A C22A 120.1(3) . . ?
C13A C18A C22A 122.4(3) . . ?
C14A C19A C21A 113.3(3) . . ?
C14A C19A C20A 111.1(3) . . ?
C21A C19A C20A 109.5(3) . . ?
C18A C22A C23A 111.4(4) . . ?
C18A C22A C24A 111.0(4) . . ?
C23A C22A C24A 110.3(3) . . ?
C30A C25A C26A 121.0(3) . . ?
C30A C25A N2A 119.3(3) . . ?
C26A C25A N2A 119.7(3) . . ?
C27A C26A C25A 117.9(3) . . ?
C27A C26A C31A 120.2(3) . . ?
C25A C26A C31A 121.9(3) . . ?
C28A C27A C26A 121.3(3) . . ?
C29A C28A C27A 120.3(3) . . ?
C28A C29A C30A 120.9(3) . . ?
C29A C30A C25A 118.6(3) . . ?
C29A C30A C34A 120.8(3) . . ?
C25A C30A C34A 120.6(3) . . ?
C26A C31A C33A 112.0(3) . . ?
C26A C31A C32A 111.1(3) . . ?
C33A C31A C32A 109.5(3) . . ?
C30A C34A C35A 112.9(3) . . ?
C30A C34A C36A 112.0(3) . . ?
C35A C34A C36A 109.7(3) . . ?
C7A Li1A C11A 131.2(3) . 2_655 ?
C7A Li1A C10A 152.5(3) . 2_655 ?
C11A Li1A C10A 37.37(13) 2_655 2_655 ?
C7A Li1A C8A 37.38(13) . . ?
C11A Li1A C8A 155.2(3) 2_655 . ?
C10A Li1A C8A 165.5(3) 2_655 . ?
C7A Li1A C12A 121.1(2) . 2_655 ?
C11A Li1A C12A 34.86(12) 2_655 2_655 ?
C10A Li1A C12A 64.76(16) 2_655 2_655 ?
C8A Li1A C12A 123.3(2) . 2_655 ?
C7A Li1A C6A 34.59(13) . . ?
C11A Li1A C6A 120.2(2) 2_655 . ?
C10A Li1A C6A 120.5(2) 2_655 . ?
C8A Li1A C6A 63.77(16) . . ?
C12A Li1A C6A 135.6(2) 2_655 . ?
C7A Li1A C3A 128.6(2) . 2_655 ?
C11A Li1A C3A 60.97(16) 2_655 2_655 ?
C10A Li1A C3A 72.86(17) 2_655 2_655 ?
C8A Li1A C3A 107.0(2) . 2_655 ?
C12A Li1A C3A 34.14(11) 2_655 2_655 ?
C6A Li1A C3A 161.1(3) . 2_655 ?
C7A Li1A C9A 165.2(3) . 2_655 ?
C11A Li1A C9A 62.61(16) 2_655 2_655 ?
C10A Li1A C9A 34.11(12) 2_655 2_655 ?
C8A Li1A C9A 132.9(2) . 2_655 ?
C12A Li1A C9A 73.01(17) 2_655 2_655 ?
C6A Li1A C9A 138.8(2) . 2_655 ?
C3A Li1A C9A 59.86(14) 2_655 2_655 ?
C7A Li1A C9A 62.81(16) . . ?
C11A Li1A C9A 165.8(3) 2_655 . ?
C10A Li1A C9A 131.9(2) 2_655 . ?
C8A Li1A C9A 33.99(12) . . ?
C12A Li1A C9A 141.5(2) 2_655 . ?
C6A Li1A C9A 72.01(16) . . ?
C3A Li1A C9A 110.2(2) 2_655 . ?
C9A Li1A C9A 103.67(19) 2_655 . ?
C7A Li1A C4A 148.7(3) . 2_655 ?
C11A Li1A C4A 69.67(17) 2_655 2_655 ?
C10A Li1A C4A 58.85(15) 2_655 2_655 ?
C8A Li1A C4A 113.0(2) . 2_655 ?
C12A Li1A C4A 59.61(15) 2_655 2_655 ?
C6A Li1A C4A 164.5(2) . 2_655 ?
C3A Li1A C4A 32.78(11) 2_655 2_655 ?
C9A Li1A C4A 31.79(10) 2_655 2_655 ?
C9A Li1A C4A 96.89(19) . 2_655 ?
C7A Li1A C5A 59.59(16) . . ?
C11A Li1A C5A 127.5(2) 2_655 . ?
C10A Li1A C5A 105.3(2) 2_655 . ?
C8A Li1A C5A 70.58(16) . . ?
C12A Li1A C5A 160.1(2) 2_655 . ?
C6A Li1A C5A 32.95(11) . . ?
C3A Li1A C5A 163.3(2) 2_655 . ?
C9A Li1A C5A 109.0(2) 2_655 . ?
C9A Li1A C5A 58.18(13) . . ?
C4A Li1A C5A 131.8(2) 2_655 . ?
C7A Li1A C4A 69.02(17) . . ?
C11A Li1A C4A 146.8(3) 2_655 . ?
C10A Li1A C4A 111.3(2) 2_655 . ?
C8A Li1A C4A 57.76(14) . . ?
C12A Li1A C4A 166.2(3) 2_655 . ?
C6A Li1A C4A 58.23(14) . . ?
C3A Li1A C4A 132.7(2) 2_655 . ?
C9A Li1A C4A 96.33(19) 2_655 . ?
C9A Li1A C4A 31.20(10) . . ?
C4A Li1A C4A 106.72(19) 2_655 . ?
C5A Li1A C4A 31.67(10) . . ?
O2SW Li2A O1SA 107.2(4) . . ?
O1SA Li2A O2SQ 99.3(4) . . ?
O1SA Li2A O2SA 106.8(4) . . ?
O2SW Li2A C8A 133.7(4) . . ?
O1SA Li2A C8A 116.1(3) . . ?
O2SQ Li2A C8A 121.7(4) . . ?
O2SA Li2A C8A 125.9(4) . . ?
O2SW Li2A C7A 103.1(4) . . ?
O1SA Li2A C7A 149.6(3) . . ?
O2SQ Li2A C7A 107.8(4) . . ?
O2SA Li2A C7A 102.9(4) . . ?
C8A Li2A C7A 36.53(13) . . ?
O2SW Li2A C9A 162.8(4) . . ?
O1SA Li2A C9A 89.6(2) . . ?
O2SQ Li2A C9A 151.6(4) . . ?
O2SA Li2A C9A 159.0(4) . . ?
C8A Li2A C9A 33.13(12) . . ?
C7A Li2A C9A 60.00(16) . . ?
O2SW Li2A C6A 98.1(4) . . ?
O1SA Li2A C6A 139.0(3) . . ?
O2SQ Li2A C6A 118.0(4) . . ?
O2SA Li2A C6A 106.2(4) . . ?
C8A Li2A C6A 58.65(16) . . ?
C7A Li2A C6A 30.31(12) . . ?
C9A Li2A C6A 65.85(16) . . ?
C1SA O1SA C3SA 110.6(2) . . ?
C1SA O1SA Li2A 118.4(3) . . ?
C3SA O1SA Li2A 123.6(3) . . ?
O1SA C1SA C2SA 107.6(3) . . ?
O1SA C3SA C4SA 109.3(3) . . ?
C7SA O2SA C5SA 110.5(13) . . ?
C7SA O2SA Li2A 123.2(10) . . ?
C5SA O2SA Li2A 124.3(10) . . ?
O2SA C5SA C6SA 112.6(13) . . ?
O2SA C7SA C8SA 111.8(11) . . ?
C5SQ O2SQ C7SQ 116.6(12) . . ?
C5SQ O2SQ Li2A 117.8(8) . . ?
C7SQ O2SQ Li2A 121.9(9) . . ?
O2SQ C5SQ C6SQ 111.4(12) . . ?
O2SQ C7SQ C8SQ 113.4(11) . . ?
C7SW O2SW C5SW 110.8(12) . . ?
C7SW O2SW Li2A 120.4(10) . . ?
C5SW O2SW Li2A 128.8(8) . . ?
O2SW C5SW C6SW 109.2(11) . . ?
O2SW C7SW C8SW 115.0(12) . . ?
N2B B1B N1B 110.0(3) . . ?
N2B B1B Br1B 125.0(2) . . ?
N1B B1B Br1B 125.0(2) . . ?
B1B N1B C1B 106.0(2) . . ?
B1B N1B C13B 130.9(2) . . ?
C1B N1B C13B 122.8(2) . . ?
C2B N2B B1B 105.9(2) . . ?
C2B N2B C25B 122.8(2) . . ?
B1B N2B C25B 131.2(2) . . ?
C2B C1B C5B 111.0(2) . . ?
C2B C1B N1B 108.6(2) . . ?
C5B C1B N1B 140.3(2) . . ?
C3B C2B C1B 110.8(2) . . ?
C3B C2B N2B 139.5(2) . . ?
C1B C2B N2B 109.6(2) . . ?
C2B C3B C4B 103.4(2) . . ?
C2B C3B C12B 138.3(3) . . ?
C4B C3B C12B 118.1(2) . . ?
C2B C3B Li1B 132.5(2) . 2_856 ?
C4B C3B Li1B 77.10(19) . 2_856 ?
C12B C3B Li1B 65.65(18) . 2_856 ?
C9B C4B C3B 124.0(2) . . ?
C9B C4B C5B 124.2(2) . . ?
C3B C4B C5B 111.8(2) . . ?
C9B C4B Li1B 71.19(19) . . ?
C3B C4B Li1B 132.7(2) . . ?
C5B C4B Li1B 73.05(18) . . ?
C9B C4B Li1B 71.69(19) . 2_856 ?
C3B C4B Li1B 70.55(18) . 2_856 ?
C5B C4B Li1B 134.9(2) . 2_856 ?
Li1B C4B Li1B 74.69(19) . 2_856 ?
C1B C5B C4B 102.9(2) . . ?
C1B C5B C6B 139.6(2) . . ?
C4B C5B C6B 117.4(2) . . ?
C1B C5B Li1B 131.5(2) . . ?
C4B C5B Li1B 74.27(18) . . ?
C6B C5B Li1B 65.71(19) . . ?
C7B C6B C5B 118.9(2) . . ?
C7B C6B Li1B 67.0(2) . . ?
C5B C6B Li1B 80.4(2) . . ?
C6B C7B C8B 123.5(3) . . ?
C6B C7B Li1B 78.6(2) . . ?
C8B C7B Li1B 74.7(2) . . ?
C7B C8B C9B 119.6(3) . . ?
C7B C8B Li1B 68.3(2) . . ?
C9B C8B Li1B 80.3(2) . . ?
C7B C8B Li2B 120.4(3) . . ?
C9B C8B Li2B 66.6(2) . . ?
Li1B C8B Li2B 145.8(2) . . ?
C4B C9B C10B 116.3(2) . . ?
C4B C9B C8B 116.4(2) . . ?
C10B C9B C8B 127.2(3) . . ?
C4B C9B Li2B 115.0(2) . . ?
C10B C9B Li2B 77.9(2) . . ?
C8B C9B Li2B 77.0(2) . . ?
C4B C9B Li1B 76.8(2) . . ?
C10B C9B Li1B 132.3(2) . . ?
C8B C9B Li1B 65.2(2) . . ?
Li2B C9B Li1B 141.2(2) . . ?
C4B C9B Li1B 77.0(2) . 2_856 ?
C10B C9B Li1B 63.55(19) . 2_856 ?
C8B C9B Li1B 134.0(2) . 2_856 ?
Li2B C9B Li1B 140.3(2) . 2_856 ?
Li1B C9B Li1B 77.10(19) . 2_856 ?
C9B C10B C11B 119.9(3) . . ?
C9B C10B Li1B 82.9(2) . 2_856 ?
C11B C10B Li1B 68.0(2) . 2_856 ?
C9B C10B Li2B 66.2(2) . . ?
C11B C10B Li2B 118.9(2) . . ?
Li1B C10B Li2B 147.6(2) 2_856 . ?
C12B C11B C10B 123.8(2) . . ?
C12B C11B Li1B 78.0(2) . 2_856 ?
C10B C11B Li1B 75.1(2) . 2_856 ?
C11B C12B C3B 117.8(2) . . ?
C11B C12B Li1B 67.3(2) . 2_856 ?
C3B C12B Li1B 80.2(2) . 2_856 ?
C14B C13B C18B 121.5(3) . . ?
C14B C13B N1B 119.6(3) . . ?
C18B C13B N1B 118.9(3) . . ?
C13B C14B C15B 118.8(3) . . ?
C13B C14B C19B 120.3(2) . . ?
C15B C14B C19B 120.9(3) . . ?
C16B C15B C14B 120.3(3) . . ?
C17B C16B C15B 120.4(3) . . ?
C16B C17B C18B 121.6(3) . . ?
C17B C18B C13B 117.3(3) . . ?
C17B C18B C22B 119.6(3) . . ?
C13B C18B C22B 123.0(3) . . ?
C20B C19B C14B 110.5(3) . . ?
C20B C19B C21B 109.6(3) . . ?
C14B C19B C21B 113.7(2) . . ?
C18B C22B C23B 111.9(3) . . ?
C18B C22B C24B 110.8(3) . . ?
C23B C22B C24B 110.2(3) . . ?
C30B C25B C26B 121.8(3) . . ?
C30B C25B N2B 118.6(3) . . ?
C26B C25B N2B 119.6(3) . . ?
C27B C26B C25B 117.4(4) . . ?
C27B C26B C31B 120.0(4) . . ?
C25B C26B C31B 122.6(3) . . ?
C28B C27B C26B 121.3(4) . . ?
C29B C28B C27B 121.0(4) . . ?
C28B C29B C30B 121.1(4) . . ?
C29B C30B C25B 117.5(4) . . ?
C29B C30B C34B 121.1(4) . . ?
C25B C30B C34B 121.5(3) . . ?
C26B C31B C33B 112.0(3) . . ?
C26B C31B C32B 111.2(3) . . ?
C33B C31B C32B 109.3(3) . . ?
C30B C34B C36B 110.8(4) . . ?
C30B C34B C35B 112.0(4) . . ?
C36B C34B C35B 111.6(4) . . ?
C11B Li1B C7B 132.4(3) 2_856 . ?
C11B Li1B C8B 154.5(3) 2_856 . ?
C7B Li1B C8B 36.95(13) . . ?
C11B Li1B C10B 36.91(13) 2_856 2_856 ?
C7B Li1B C10B 154.5(3) . 2_856 ?
C8B Li1B C10B 165.3(3) . 2_856 ?
C11B Li1B C12B 34.69(12) 2_856 2_856 ?
C7B Li1B C12B 121.1(3) . 2_856 ?
C8B Li1B C12B 122.3(3) . 2_856 ?
C10B Li1B C12B 64.10(17) 2_856 2_856 ?
C11B Li1B C6B 121.4(2) 2_856 . ?
C7B Li1B C6B 34.39(12) . . ?
C8B Li1B C6B 63.74(17) . . ?
C10B Li1B C6B 122.6(2) 2_856 . ?
C12B Li1B C6B 135.6(2) 2_856 . ?
C11B Li1B C9B 164.1(3) 2_856 . ?
C7B Li1B C9B 63.09(16) . . ?
C8B Li1B C9B 34.46(12) . . ?
C10B Li1B C9B 131.6(2) 2_856 . ?
C12B Li1B C9B 139.8(2) 2_856 . ?
C6B Li1B C9B 73.09(17) . . ?
C11B Li1B C3B 60.42(16) 2_856 2_856 ?
C7B Li1B C3B 128.1(3) . 2_856 ?
C8B Li1B C3B 106.1(2) . 2_856 ?
C10B Li1B C3B 71.57(17) 2_856 2_856 ?
C12B Li1B C3B 34.13(11) 2_856 2_856 ?
C6B Li1B C3B 160.6(3) . 2_856 ?
C9B Li1B C3B 108.5(2) . 2_856 ?
C11B Li1B C9B 62.02(16) 2_856 2_856 ?
C7B Li1B C9B 165.1(3) . 2_856 ?
C8B Li1B C9B 132.5(2) . 2_856 ?
C10B Li1B C9B 33.59(11) 2_856 2_856 ?
C12B Li1B C9B 72.58(17) 2_856 2_856 ?
C6B Li1B C9B 140.3(3) . 2_856 ?
C9B Li1B C9B 102.90(19) . 2_856 ?
C3B Li1B C9B 59.00(14) 2_856 2_856 ?
C11B Li1B C5B 127.9(2) 2_856 . ?
C7B Li1B C5B 60.28(16) . . ?
C8B Li1B C5B 71.64(17) . . ?
C10B Li1B C5B 106.1(2) 2_856 . ?
C12B Li1B C5B 160.5(2) 2_856 . ?
C6B Li1B C5B 33.84(11) . . ?
C9B Li1B C5B 59.60(14) . . ?
C3B Li1B C5B 162.7(2) 2_856 . ?
C9B Li1B C5B 109.2(2) 2_856 . ?
C11B Li1B C4B 146.5(3) 2_856 . ?
C7B Li1B C4B 70.09(17) . . ?
C8B Li1B C4B 58.94(15) . . ?
C10B Li1B C4B 111.1(2) 2_856 . ?
C12B Li1B C4B 164.6(2) 2_856 . ?
C6B Li1B C4B 59.79(15) . . ?
C9B Li1B C4B 32.02(11) . . ?
C3B Li1B C4B 131.1(2) 2_856 . ?
C9B Li1B C4B 95.40(19) 2_856 . ?
C5B Li1B C4B 32.68(10) . . ?
C11B Li1B C4B 69.02(17) 2_856 2_856 ?
C7B Li1B C4B 147.6(3) . 2_856 ?
C8B Li1B C4B 112.2(2) . 2_856 ?
C10B Li1B C4B 57.86(15) 2_856 2_856 ?
C12B Li1B C4B 59.40(15) 2_856 2_856 ?
C6B Li1B C4B 164.9(3) . 2_856 ?
C9B Li1B C4B 95.48(18) . 2_856 ?
C3B Li1B C4B 32.35(10) 2_856 2_856 ?
C9B Li1B C4B 31.36(10) 2_856 2_856 ?
C5B Li1B C4B 131.6(2) . 2_856 ?
C4B Li1B C4B 105.31(19) . 2_856 ?
O2SR Li2B O1SB 101.3(5) . . ?
O1SB Li2B O2SB 110.0(3) . . ?
O2SR Li2B C9B 120.3(5) . . ?
O1SB Li2B C9B 137.6(3) . . ?
O2SB Li2B C9B 111.0(3) . . ?
O2SR Li2B C8B 102.9(5) . . ?
O1SB Li2B C8B 130.6(3) . . ?
O2SB Li2B C8B 110.9(3) . . ?
C9B Li2B C8B 36.43(13) . . ?
O2SR Li2B C10B 151.3(5) . . ?
O1SB Li2B C10B 105.9(3) . . ?
O2SB Li2B C10B 129.8(3) . . ?
C9B Li2B C10B 35.99(13) . . ?
C8B Li2B C10B 65.66(18) . . ?
O2SR Li2B C5SR 29.3(4) . . ?
O1SB Li2B C5SR 93.7(4) . . ?
C9B Li2B C5SR 118.0(4) . . ?
C8B Li2B C5SR 87.2(4) . . ?
C10B Li2B C5SR 152.7(4) . . ?
O2SR Li2B C7SR 27.4(4) . . ?
O1SB Li2B C7SR 123.3(4) . . ?
C9B Li2B C7SR 98.9(4) . . ?
C8B Li2B C7SR 95.7(4) . . ?
C10B Li2B C7SR 124.4(4) . . ?
C5SR Li2B C7SR 52.4(5) . . ?
C3SB O1SB C1SB 124.2(4) . . ?
C3SR O1SB C1SR 100.4(6) . . ?
C3SB O1SB Li2B 120.7(4) . . ?
C1SB O1SB Li2B 115.0(4) . . ?
C3SR O1SB Li2B 138.6(5) . . ?
C1SR O1SB Li2B 121.0(4) . . ?
O1SB C1SB C2SB 106.3(5) . . ?
O1SB C1SR C2SR 110.5(6) . . ?
O1SB C3SB C4SB 109.5(5) . . ?
O1SB C3SR C4SR 103.2(7) . . ?
C5SB O2SB C7SB 111.2(5) . . ?
C5SB O2SB Li2B 115.4(3) . . ?
C7SB O2SB Li2B 117.4(3) . . ?
O2SB C5SB C6SB 108.3(5) . . ?
O2SB C7SB C8SB 115.0(5) . . ?
C7SR O2SR C5SR 112.7(13) . . ?
C7SR O2SR Li2B 118.4(10) . . ?
C5SR O2SR Li2B 114.4(10) . . ?
O2SR C5SR C6SR 107.8(12) . . ?
O2SR C5SR Li2B 36.3(6) . . ?
C6SR C5SR Li2B 127.8(11) . . ?
O2SR C7SR C8SR 103.2(18) . . ?
O2SR C7SR Li2B 34.2(6) . . ?
C8SR C7SR Li2B 80.8(15) . . ?
C5S C1S C2S 117.8(6) 2_765 . ?
C3S C2S C1S 119.2(6) . . ?
C2S C3S C4S 121.9(5) . . ?
C4S C4S C5S 124.2(7) 2_765 . ?
C4S C4S C3S 116.6(6) 2_765 . ?
C5S C4S C3S 118.7(5) . . ?
C1S C5S C4S 119.9(6) 2_765 . ?
C10S C6S C7S 120.4(4) 2_665 . ?
C8S C7S C6S 119.4(4) . . ?
C7S C8S C9S 121.6(4) . . ?
C8S C9S C10S 123.7(3) . . ?
C8S C9S C9S 117.8(5) . 2_665 ?
C10S C9S C9S 118.5(5) . 2_665 ?
C6S C10S C9S 122.2(4) 2_665 . ?
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
B1A N2A 1.415(4) . ?
B1A N1A 1.417(4) . ?
B1A Br1A 1.939(3) . ?
N1A C1A 1.426(3) . ?
N1A C13A 1.428(4) . ?
N2A C2A 1.421(3) . ?
N2A C25A 1.428(4) . ?
C1A C5A 1.401(4) . ?
C1A C2A 1.403(4) . ?
C2A C3A 1.403(4) . ?
C3A C12A 1.439(4) . ?
C3A C4A 1.448(4) . ?
C3A Li1A 2.521(6) 2_655 ?
C4A C9A 1.408(4) . ?
C4A C5A 1.445(4) . ?
C4A Li1A 2.605(6) 2_655 ?
C4A Li1A 2.662(6) . ?
C5A C6A 1.445(4) . ?
C5A Li1A 2.634(6) . ?
C6A C7A 1.379(4) . ?
C6A Li1A 2.399(6) . ?
C6A Li2A 2.732(7) . ?
C7A C8A 1.440(4) . ?
C7A Li1A 2.192(6) . ?
C7A Li2A 2.330(6) . ?
C8A C9A 1.441(4) . ?
C8A Li2A 2.260(6) . ?
C8A Li1A 2.292(6) . ?
C9A C10A 1.425(4) . ?
C9A Li1A 2.526(6) 2_655 ?
C9A Li1A 2.561(6) . ?
C9A Li2A 2.636(6) . ?
C10A C11A 1.427(4) . ?
C10A Li1A 2.248(6) 2_655 ?
C11A C12A 1.372(4) . ?
C11A Li1A 2.206(6) 2_655 ?
C12A Li1A 2.350(6) 2_655 ?
C13A C18A 1.398(4) . ?
C13A C14A 1.404(4) . ?
C14A C15A 1.388(4) . ?
C14A C19A 1.516(4) . ?
C15A C16A 1.383(5) . ?
C16A C17A 1.364(5) . ?
C17A C18A 1.391(5) . ?
C18A C22A 1.506(5) . ?
C19A C21A 1.528(4) . ?
C19A C20A 1.529(5) . ?
C22A C23A 1.525(6) . ?
C22A C24A 1.534(6) . ?
C25A C30A 1.400(4) . ?
C25A C26A 1.403(4) . ?
C26A C27A 1.391(4) . ?
C26A C31A 1.521(4) . ?
C27A C28A 1.373(5) . ?
C28A C29A 1.373(5) . ?
C29A C30A 1.386(5) . ?
C30A C34A 1.517(5) . ?
C31A C33A 1.527(5) . ?
C31A C32A 1.530(5) . ?
C34A C35A 1.523(4) . ?
C34A C36A 1.529(5) . ?
Li1A C11A 2.206(6) 2_655 ?
Li1A C10A 2.248(6) 2_655 ?
Li1A C12A 2.350(6) 2_655 ?
Li1A C3A 2.521(6) 2_655 ?
Li1A C9A 2.526(6) 2_655 ?
Li1A C4A 2.605(6) 2_655 ?
Li2A O2SW 1.946(12) . ?
Li2A O1SA 1.956(6) . ?
Li2A O2SQ 1.988(11) . ?
Li2A O2SA 1.993(12) . ?
O1SA C1SA 1.432(4) . ?
O1SA C3SA 1.446(4) . ?
C1SA C2SA 1.499(5) . ?
C3SA C4SA 1.495(5) . ?
O2SA C7SA 1.445(5) . ?
O2SA C5SA 1.452(5) . ?
C5SA C6SA 1.512(5) . ?
C7SA C8SA 1.511(5) . ?
O2SQ C5SQ 1.444(5) . ?
O2SQ C7SQ 1.445(5) . ?
C5SQ C6SQ 1.512(5) . ?
C7SQ C8SQ 1.510(5) . ?
O2SW C7SW 1.444(5) . ?
O2SW C5SW 1.453(5) . ?
C5SW C6SW 1.508(5) . ?
C7SW C8SW 1.513(5) . ?
B1B N2B 1.418(4) . ?
B1B N1B 1.420(4) . ?
B1B Br1B 1.934(3) . ?
N1B C1B 1.426(3) . ?
N1B C13B 1.435(3) . ?
N2B C2B 1.418(3) . ?
N2B C25B 1.433(4) . ?
C1B C2B 1.394(4) . ?
C1B C5B 1.399(4) . ?
C2B C3B 1.393(4) . ?
C3B C4B 1.443(4) . ?
C3B C12B 1.447(4) . ?
C3B Li1B 2.542(6) 2_856 ?
C4B C9B 1.404(4) . ?
C4B C5B 1.446(4) . ?
C4B Li1B 2.578(6) . ?
C4B Li1B 2.628(6) 2_856 ?
C5B C6B 1.447(4) . ?
C5B Li1B 2.562(6) . ?
C6B C7B 1.364(4) . ?
C6B Li1B 2.368(6) . ?
C7B C8B 1.438(4) . ?
C7B Li1B 2.224(6) . ?
C8B C9B 1.439(4) . ?
C8B Li1B 2.308(6) . ?
C8B Li2B 2.360(7) . ?
C9B C10B 1.428(4) . ?
C9B Li2B 2.223(6) . ?
C9B Li1B 2.506(6) . ?
C9B Li1B 2.561(6) 2_856 ?
C10B C11B 1.436(4) . ?
C10B Li1B 2.311(6) 2_856 ?
C10B Li2B 2.376(6) . ?
C11B C12B 1.367(4) . ?
C11B Li1B 2.216(6) 2_856 ?
C12B Li1B 2.350(6) 2_856 ?
C13B C14B 1.390(4) . ?
C13B C18B 1.407(4) . ?
C14B C15B 1.401(4) . ?
C14B C19B 1.520(4) . ?
C15B C16B 1.378(4) . ?
C16B C17B 1.369(5) . ?
C17B C18B 1.400(4) . ?
C18B C22B 1.520(5) . ?
C19B C20B 1.519(4) . ?
C19B C21B 1.535(4) . ?
C22B C23B 1.526(5) . ?
C22B C24B 1.526(5) . ?
C25B C30B 1.406(5) . ?
C25B C26B 1.410(5) . ?
C26B C27B 1.396(5) . ?
C26B C31B 1.508(5) . ?
C27B C28B 1.370(7) . ?
C28B C29B 1.364(7) . ?
C29B C30B 1.404(5) . ?
C30B C34B 1.498(6) . ?
C31B C33B 1.535(5) . ?
C31B C32B 1.540(5) . ?
C34B C36B 1.523(6) . ?
C34B C35B 1.536(6) . ?
Li1B C11B 2.216(6) 2_856 ?
Li1B C10B 2.311(6) 2_856 ?
Li1B C12B 2.350(6) 2_856 ?
Li1B C3B 2.542(6) 2_856 ?
Li1B C9B 2.561(6) 2_856 ?
Li1B C4B 2.628(6) 2_856 ?
Li2B O2SR 1.769(13) . ?
Li2B O1SB 1.921(7) . ?
Li2B O2SB 1.973(7) . ?
Li2B C5SR 2.719(15) . ?
Li2B C7SR 2.769(15) . ?
O1SB C3SB 1.442(4) . ?
O1SB C1SB 1.453(4) . ?
O1SB C3SR 1.454(5) . ?
O1SB C1SR 1.460(5) . ?
C1SB C2SB 1.500(5) . ?
C1SR C2SR 1.509(5) . ?
C3SB C4SB 1.490(5) . ?
C3SR C4SR 1.501(5) . ?
O2SB C5SB 1.445(4) . ?
O2SB C7SB 1.450(4) . ?
C5SB C6SB 1.509(5) . ?
C7SB C8SB 1.487(5) . ?
O2SR C7SR 1.448(5) . ?
O2SR C5SR 1.461(5) . ?
C5SR C6SR 1.509(5) . ?
C7SR C8SR 1.513(5) . ?
C1S C5S 1.355(8) 2_765 ?
C1S C2S 1.373(4) . ?
C2S C3S 1.359(4) . ?
C3S C4S 1.408(4) . ?
C4S C4S 1.248(9) 2_765 ?
C4S C5S 1.390(4) . ?
C5S C1S 1.355(8) 2_765 ?
C6S C10S 1.335(6) 2_665 ?
C6S C7S 1.406(5) . ?
C7S C8S 1.379(6) . ?
C8S C9S 1.406(6) . ?
C9S C10S 1.410(5) . ?
C9S C9S 1.432(6) 2_665 ?
C10S C6S 1.335(6) 2_665 ?
