#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315242.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_4315242
loop_
_publ_author_name
'Elena V. Mutseneck'
'Susanne Bieller'
'Michael Bolte'
'Hans-Wolfram Lerner'
'Matthias Wagner'
_publ_section_title
;
 Fourth Generation Scorpionates: Coordination Behavior of a New Class of
 Conformationally Flexible Mixed-Donor (Pyrazol-1-yl)borates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3540
_journal_page_last               3552
_journal_paper_doi               10.1021/ic100104t
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_sum            'C26 H30 B2 Li N7 O'
_chemical_formula_weight         485.13
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.867(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1477(6)
_cell_length_b                   19.4929(12)
_cell_length_c                   14.3962(8)
_cell_measurement_reflns_used    26157
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.5
_cell_volume                     2678.2(3)
_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, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         3.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0452
_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)+(0.0755P)²+0.2255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                4506
_reflns_number_total             5210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100104t_si_002_02.cif
_cod_data_source_block           wa832
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315242
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.8979(5) 0.5697(3) 0.5602(4) 0.0274(11) Uani 1 1 d . . .
N1 N 0.8923(2) 0.46238(13) 0.55464(17) 0.0224(5) Uani 1 1 d . . .
C1 C 0.9903(3) 0.45305(18) 0.6554(2) 0.0301(7) Uani 1 1 d . . .
H1A H 0.9456 0.4676 0.7027 0.045 Uiso 1 1 calc R . .
H1B H 1.0744 0.4808 0.6647 0.045 Uiso 1 1 calc R . .
H1C H 1.0166 0.4046 0.6662 0.045 Uiso 1 1 calc R . .
B1 B 0.7402(3) 0.44103(18) 0.5354(2) 0.0227(7) Uani 1 1 d . . .
B2 B 0.9457(3) 0.44226(18) 0.4712(2) 0.0244(7) Uani 1 1 d . . .
N11 N 0.6425(3) 0.50545(13) 0.53289(18) 0.0248(5) Uani 1 1 d . . .
N12 N 0.6920(3) 0.57109(13) 0.54168(19) 0.0284(6) Uani 1 1 d . . .
C13 C 0.5792(4) 0.61172(19) 0.5289(3) 0.0366(8) Uani 1 1 d . . .
H13 H 0.5825 0.6604 0.5313 0.044 Uiso 1 1 calc R . .
C14 C 0.4581(4) 0.5733(2) 0.5119(3) 0.0380(8) Uani 1 1 d . . .
H14 H 0.3657 0.5895 0.5006 0.046 Uiso 1 1 calc R . .
C15 C 0.5025(4) 0.5061(2) 0.5151(3) 0.0356(8) Uani 1 1 d . . .
H15 H 0.4444 0.4668 0.5063 0.043 Uiso 1 1 calc R . .
N21 N 0.9964(3) 0.50651(15) 0.4262(2) 0.0316(7) Uani 1 1 d . . .
N22 N 0.9854(3) 0.57208(13) 0.4554(2) 0.0275(6) Uani 1 1 d . . .
C23 C 1.0333(4) 0.61251(19) 0.3987(3) 0.0330(8) Uani 1 1 d . . .
H23 H 1.0393 0.6611 0.4043 0.040 Uiso 1 1 calc R . .
C24 C 1.0728(5) 0.5752(2) 0.3313(3) 0.0490(10) Uani 1 1 d . . .
H24 H 1.1095 0.5917 0.2830 0.059 Uiso 1 1 calc R . .
C25 C 1.0466(6) 0.5080(2) 0.3506(4) 0.0589(13) Uani 1 1 d . . .
H25 H 1.0617 0.4690 0.3160 0.071 Uiso 1 1 calc R . .
N31 N 0.6965(3) 0.41423(14) 0.42497(19) 0.0263(6) Uani 1 1 d . . .
N32 N 0.8047(3) 0.41604(13) 0.39076(19) 0.0280(6) Uani 1 1 d . . .
C33 C 0.7589(4) 0.39161(18) 0.2975(2) 0.0390(8) Uani 1 1 d . . .
H33 H 0.8136 0.3873 0.2557 0.047 Uiso 1 1 calc R . .
C34 C 0.6191(4) 0.3739(2) 0.2727(2) 0.0441(9) Uani 1 1 d . . .
H34 H 0.5600 0.3553 0.2118 0.053 Uiso 1 1 calc R . .
C35 C 0.5837(4) 0.38896(19) 0.3545(2) 0.0368(8) Uani 1 1 d . . .
H35 H 0.4939 0.3825 0.3600 0.044 Uiso 1 1 calc R . .
C41 C 0.7100(3) 0.38246(17) 0.6061(2) 0.0269(7) Uani 1 1 d . . .
C42 C 0.6985(4) 0.3996(2) 0.6974(2) 0.0381(8) Uani 1 1 d . . .
H42 H 0.7068 0.4462 0.7176 0.046 Uiso 1 1 calc R . .
C43 C 0.6750(4) 0.3496(3) 0.7596(3) 0.0528(11) Uani 1 1 d . . .
H43 H 0.6679 0.3627 0.8213 0.063 Uiso 1 1 calc R . .
C44 C 0.6619(4) 0.2814(2) 0.7323(3) 0.0552(12) Uani 1 1 d . . .
H44 H 0.6440 0.2477 0.7742 0.066 Uiso 1 1 calc R . .
C45 C 0.6751(4) 0.2627(2) 0.6436(4) 0.0497(11) Uani 1 1 d . . .
H45 H 0.6682 0.2158 0.6248 0.060 Uiso 1 1 calc R . .
C46 C 0.6987(3) 0.31241(18) 0.5813(3) 0.0369(8) Uani 1 1 d . . .
H46 H 0.7073 0.2985 0.5204 0.044 Uiso 1 1 calc R . .
C51 C 1.0653(3) 0.38328(16) 0.4941(2) 0.0276(7) Uani 1 1 d . . .
C52 C 1.2080(4) 0.39911(19) 0.5382(3) 0.0403(9) Uani 1 1 d . . .
H52 H 1.2347 0.4458 0.5509 0.048 Uiso 1 1 calc R . .
C53 C 1.3115(4) 0.3493(2) 0.5637(3) 0.0447(9) Uani 1 1 d . . .
H53 H 1.4070 0.3621 0.5933 0.054 Uiso 1 1 calc R . .
C54 C 1.2753(4) 0.2807(2) 0.5460(3) 0.0466(9) Uani 1 1 d . . .
H54 H 1.3459 0.2463 0.5637 0.056 Uiso 1 1 calc R . .
C55 C 1.1362(4) 0.2624(2) 0.5026(3) 0.0473(10) Uani 1 1 d . . .
H55 H 1.1109 0.2155 0.4903 0.057 Uiso 1 1 calc R . .
C56 C 1.0330(4) 0.31340(17) 0.4769(3) 0.0360(8) Uani 1 1 d . . .
H56 H 0.9377 0.3003 0.4468 0.043 Uiso 1 1 calc R . .
O61 O 1.0099(3) 0.62516(14) 0.66884(19) 0.0420(6) Uani 1 1 d . . .
C62 C 0.9605(6) 0.6568(3) 0.7407(4) 0.0710(15) Uani 1 1 d . . .
H62A H 0.9694 0.6249 0.7961 0.085 Uiso 1 1 calc R . .
H62B H 0.8610 0.6704 0.7105 0.085 Uiso 1 1 calc R . .
C63 C 1.0524(5) 0.7192(2) 0.7765(3) 0.0542(11) Uani 1 1 d . . .
H63A H 1.0198 0.7584 0.7307 0.065 Uiso 1 1 calc R . .
H63B H 1.0559 0.7331 0.8435 0.065 Uiso 1 1 calc R . .
C64 C 1.1920(5) 0.6930(2) 0.7770(4) 0.0614(13) Uani 1 1 d . . .
H64A H 1.2417 0.6683 0.8391 0.074 Uiso 1 1 calc R . .
H64B H 1.2518 0.7311 0.7690 0.074 Uiso 1 1 calc R . .
C65 C 1.1545(4) 0.6447(2) 0.6890(3) 0.0473(10) Uani 1 1 d . . .
H65A H 1.1656 0.6681 0.6310 0.057 Uiso 1 1 calc R . .
H65B H 1.2159 0.6038 0.7046 0.057 Uiso 1 1 calc R . .
Li1A Li 0.3596(5) 0.3715(3) -0.0023(4) 0.0288(11) Uani 1 1 d . . .
N1A N 0.3632(2) 0.47919(12) -0.00057(17) 0.0211(5) Uani 1 1 d . . .
C1A C 0.2646(3) 0.48875(18) -0.1022(2) 0.0301(7) Uani 1 1 d . . .
H1A1 H 0.3088 0.4733 -0.1494 0.045 Uiso 1 1 calc R . .
H1A2 H 0.2402 0.5374 -0.1135 0.045 Uiso 1 1 calc R . .
H1A3 H 0.1796 0.4619 -0.1113 0.045 Uiso 1 1 calc R . .
B1A B 0.3113(4) 0.50056(17) 0.0826(3) 0.0247(7) Uani 1 1 d . . .
B2A B 0.5155(3) 0.49894(17) 0.0182(2) 0.0218(7) Uani 1 1 d . . .
N11A N 0.2617(3) 0.43659(14) 0.1313(2) 0.0296(6) Uani 1 1 d . . .
N12A N 0.2753(3) 0.37073(13) 0.10528(19) 0.0278(6) Uani 1 1 d . . .
C13A C 0.2307(4) 0.33141(17) 0.1652(3) 0.0342(8) Uani 1 1 d . . .
H13A H 0.2258 0.2828 0.1622 0.041 Uiso 1 1 calc R . .
C14A C 0.1929(5) 0.3704(2) 0.2312(3) 0.0470(10) Uani 1 1 d . . .
H14A H 0.1598 0.3551 0.2820 0.056 Uiso 1 1 calc R . .
C15A C 0.2142(5) 0.4375(2) 0.2070(4) 0.0576(12) Uani 1 1 d . . .
H15A H 0.1977 0.4774 0.2391 0.069 Uiso 1 1 calc R . .
N21A N 0.6126(3) 0.43416(13) 0.02203(18) 0.0245(5) Uani 1 1 d . . .
N22A N 0.5634(3) 0.36841(13) 0.01801(19) 0.0277(6) Uani 1 1 d . . .
C23A C 0.6743(4) 0.32777(19) 0.0303(3) 0.0330(8) Uani 1 1 d . . .
H23A H 0.6707 0.2791 0.0303 0.040 Uiso 1 1 calc R . .
C24A C 0.7952(4) 0.36537(19) 0.0431(3) 0.0366(8) Uani 1 1 d . . .
H24A H 0.8872 0.3487 0.0537 0.044 Uiso 1 1 calc R . .
C25A C 0.7508(4) 0.43286(19) 0.0366(3) 0.0323(8) Uani 1 1 d . . .
H25A H 0.8085 0.4720 0.0417 0.039 Uiso 1 1 calc R . .
N31A N 0.4520(3) 0.52746(13) 0.16265(18) 0.0259(5) Uani 1 1 d . . .
N32A N 0.5603(3) 0.52684(13) 0.12802(18) 0.0243(5) Uani 1 1 d . . .
C33A C 0.6750(4) 0.55132(17) 0.1987(2) 0.0342(8) Uani 1 1 d . . .
H33A H 0.7652 0.5565 0.1934 0.041 Uiso 1 1 calc R . .
C34A C 0.6385(4) 0.56771(19) 0.2811(2) 0.0412(9) Uani 1 1 d . . .
H34A H 0.6977 0.5858 0.3423 0.049 Uiso 1 1 calc R . .
C35A C 0.4982(4) 0.55194(18) 0.2546(2) 0.0350(8) Uani 1 1 d . . .
H35A H 0.4428 0.5576 0.2956 0.042 Uiso 1 1 calc R . .
C41A C 0.1901(3) 0.55879(16) 0.0586(2) 0.0281(7) Uani 1 1 d . . .
C42A C 0.0475(4) 0.54155(19) 0.0157(3) 0.0415(10) Uani 1 1 d . . .
H42A H 0.0226 0.4945 0.0046 0.050 Uiso 1 1 calc R . .
C43A C -0.0589(4) 0.5909(2) -0.0111(3) 0.0465(10) Uani 1 1 d . . .
H43A H -0.1540 0.5773 -0.0407 0.056 Uiso 1 1 calc R . .
C44A C -0.0244(4) 0.65975(19) 0.0060(3) 0.0428(9) Uani 1 1 d . . .
H44A H -0.0960 0.6936 -0.0102 0.051 Uiso 1 1 calc R . .
C45A C 0.1149(4) 0.67872(17) 0.0470(3) 0.0383(8) Uani 1 1 d . . .
H45A H 0.1390 0.7258 0.0578 0.046 Uiso 1 1 calc R . .
C46A C 0.2200(3) 0.62898(16) 0.0724(3) 0.0313(7) Uani 1 1 d . . .
H46A H 0.3150 0.6432 0.0999 0.038 Uiso 1 1 calc R . .
C51A C 0.5448(3) 0.55609(16) -0.0548(2) 0.0245(7) Uani 1 1 d . . .
C52A C 0.5547(4) 0.53749(18) -0.1461(2) 0.0340(7) Uani 1 1 d . . .
H52A H 0.5499 0.4903 -0.1633 0.041 Uiso 1 1 calc R . .
C53A C 0.5710(4) 0.5854(2) -0.2123(3) 0.0435(9) Uani 1 1 d . . .
H53A H 0.5778 0.5708 -0.2735 0.052 Uiso 1 1 calc R . .
C54A C 0.5775(4) 0.6547(2) -0.1895(3) 0.0448(9) Uani 1 1 d . . .
H54A H 0.5868 0.6878 -0.2353 0.054 Uiso 1 1 calc R . .
C55A C 0.5702(4) 0.67530(18) -0.0988(3) 0.0389(8) Uani 1 1 d . . .
H55A H 0.5772 0.7226 -0.0817 0.047 Uiso 1 1 calc R . .
C56A C 0.5527(3) 0.62663(17) -0.0333(3) 0.0300(7) Uani 1 1 d . . .
H56A H 0.5458 0.6415 0.0277 0.036 Uiso 1 1 calc R . .
O61A O 0.2486(3) 0.31888(14) -0.11154(19) 0.0420(6) Uani 1 1 d . . .
C62A C 0.0990(4) 0.3093(2) -0.1423(3) 0.0395(8) Uani 1 1 d . . .
H62C H 0.0498 0.3529 -0.1674 0.047 Uiso 1 1 calc R . .
H62D H 0.0717 0.2935 -0.0861 0.047 Uiso 1 1 calc R . .
C63A C 0.0618(5) 0.2557(2) -0.2232(4) 0.0593(12) Uani 1 1 d . . .
H63C H 0.0046 0.2187 -0.2090 0.071 Uiso 1 1 calc R . .
H63D H 0.0088 0.2765 -0.2878 0.071 Uiso 1 1 calc R . .
C64A C 0.1944(6) 0.2294(4) -0.2232(5) 0.105(3) Uani 1 1 d . . .
H64C H 0.1903 0.2195 -0.2916 0.126 Uiso 1 1 calc R . .
H64D H 0.2180 0.1866 -0.1842 0.126 Uiso 1 1 calc R . .
C65A C 0.3015(5) 0.2829(3) -0.1785(3) 0.0602(13) Uani 1 1 d . . .
H65C H 0.3936 0.2619 -0.1427 0.072 Uiso 1 1 calc R . .
H65D H 0.3116 0.3143 -0.2297 0.072 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'
Li Li -0.0003 0.0001 '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'
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
_geom_angle_publ_flag
O61 Li1 N22 108.1(3) . . ?
O61 Li1 N12 113.5(3) . . ?
N22 Li1 N12 127.5(3) . . ?
O61 Li1 N1 126.4(3) . . ?
N22 Li1 N1 90.4(2) . . ?
N12 Li1 N1 89.7(2) . . ?
C1 N1 B2 116.4(2) . . ?
C1 N1 B1 116.7(2) . . ?
B2 N1 B1 113.2(2) . . ?
C1 N1 Li1 94.9(2) . . ?
B2 N1 Li1 105.9(2) . . ?
B1 N1 Li1 106.9(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 B1 N31 101.1(2) . . ?
N1 B1 N11 111.8(2) . . ?
N31 B1 N11 106.1(2) . . ?
N1 B1 C41 118.1(2) . . ?
N31 B1 C41 110.4(2) . . ?
N11 B1 C41 108.6(2) . . ?
N1 B2 N21 111.8(3) . . ?
N1 B2 N32 100.5(2) . . ?
N21 B2 N32 107.2(2) . . ?
N1 B2 C51 117.6(3) . . ?
N21 B2 C51 108.8(3) . . ?
N32 B2 C51 110.3(3) . . ?
C15 N11 N12 109.7(3) . . ?
C15 N11 B1 128.1(3) . . ?
N12 N11 B1 122.1(2) . . ?
C13 N12 N11 105.6(3) . . ?
C13 N12 Li1 144.9(3) . . ?
N11 N12 Li1 109.4(2) . . ?
N12 C13 C14 111.4(3) . . ?
N12 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 104.3(3) . . ?
C15 C14 H14 127.9 . . ?
C13 C14 H14 127.9 . . ?
N11 C15 C14 109.0(3) . . ?
N11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
C25 N21 N22 108.8(3) . . ?
C25 N21 B2 127.9(3) . . ?
N22 N21 B2 123.1(3) . . ?
C23 N22 N21 106.2(3) . . ?
C23 N22 Li1 145.3(3) . . ?
N21 N22 Li1 108.4(2) . . ?
N22 C23 C24 111.8(3) . . ?
N22 C23 H23 124.1 . . ?
C24 C23 H23 124.1 . . ?
C23 C24 C25 103.7(3) . . ?
C23 C24 H24 128.1 . . ?
C25 C24 H24 128.1 . . ?
N21 C25 C24 109.5(4) . . ?
N21 C25 H25 125.3 . . ?
C24 C25 H25 125.3 . . ?
C35 N31 N32 109.0(3) . . ?
C35 N31 B1 139.1(3) . . ?
N32 N31 B1 111.9(2) . . ?
N31 N32 C33 107.9(3) . . ?
N31 N32 B2 112.7(2) . . ?
C33 N32 B2 139.3(3) . . ?
N32 C33 C34 108.7(3) . . ?
N32 C33 H33 125.6 . . ?
C34 C33 H33 125.6 . . ?
C35 C34 C33 105.6(3) . . ?
C35 C34 H34 127.2 . . ?
C33 C34 H34 127.2 . . ?
N31 C35 C34 108.8(3) . . ?
N31 C35 H35 125.6 . . ?
C34 C35 H35 125.6 . . ?
C42 C41 C46 116.4(3) . . ?
C42 C41 B1 121.0(3) . . ?
C46 C41 B1 122.6(3) . . ?
C43 C42 C41 121.5(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C44 C45 C46 120.3(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C41 121.9(4) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C56 C51 C52 115.9(3) . . ?
C56 C51 B2 122.6(3) . . ?
C52 C51 B2 121.4(3) . . ?
C53 C52 C51 122.6(3) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 119.9(3) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 119.9(3) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 119.6(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C51 122.3(3) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
C62 O61 C65 108.8(3) . . ?
C62 O61 Li1 125.0(3) . . ?
C65 O61 Li1 126.1(3) . . ?
O61 C62 C63 105.4(4) . . ?
O61 C62 H62A 110.7 . . ?
C63 C62 H62A 110.7 . . ?
O61 C62 H62B 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C64 C63 C62 101.5(4) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
C63 C64 C65 103.8(3) . . ?
C63 C64 H64A 111.0 . . ?
C65 C64 H64A 111.0 . . ?
C63 C64 H64B 111.0 . . ?
C65 C64 H64B 111.0 . . ?
H64A C64 H64B 109.0 . . ?
O61 C65 C64 106.2(4) . . ?
O61 C65 H65A 110.5 . . ?
C64 C65 H65A 110.5 . . ?
O61 C65 H65B 110.5 . . ?
C64 C65 H65B 110.5 . . ?
H65A C65 H65B 108.7 . . ?
O61A Li1A N22A 113.6(3) . . ?
O61A Li1A N12A 110.3(3) . . ?
N22A Li1A N12A 125.5(3) . . ?
O61A Li1A N1A 123.7(3) . . ?
N22A Li1A N1A 90.9(2) . . ?
N12A Li1A N1A 90.5(2) . . ?
C1A N1A B1A 116.5(2) . . ?
C1A N1A B2A 116.6(2) . . ?
B1A N1A B2A 113.1(2) . . ?
C1A N1A Li1A 96.4(2) . . ?
B1A N1A Li1A 105.9(2) . . ?
B2A N1A Li1A 105.5(2) . . ?
N1A C1A H1A1 109.5 . . ?
N1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
N1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N1A B1A N31A 101.3(2) . . ?
N1A B1A N11A 112.2(2) . . ?
N31A B1A N11A 106.2(2) . . ?
N1A B1A C41A 117.7(3) . . ?
N31A B1A C41A 110.7(2) . . ?
N11A B1A C41A 108.1(2) . . ?
N1A B2A N32A 101.2(2) . . ?
N1A B2A N21A 112.6(2) . . ?
N32A B2A N21A 105.9(2) . . ?
N1A B2A C51A 117.1(2) . . ?
N32A B2A C51A 110.9(2) . . ?
N21A B2A C51A 108.6(2) . . ?
C15A N11A N12A 109.6(3) . . ?
C15A N11A B1A 127.3(3) . . ?
N12A N11A B1A 122.8(3) . . ?
C13A N12A N11A 105.9(3) . . ?
C13A N12A Li1A 145.6(3) . . ?
N11A N12A Li1A 108.4(2) . . ?
N12A C13A C14A 111.3(3) . . ?
N12A C13A H13A 124.3 . . ?
C14A C13A H13A 124.3 . . ?
C13A C14A C15A 104.1(3) . . ?
C13A C14A H14A 127.9 . . ?
C15A C14A H14A 127.9 . . ?
N11A C15A C14A 108.9(3) . . ?
N11A C15A H15A 125.6 . . ?
C14A C15A H15A 125.6 . . ?
C25A N21A N22A 109.6(3) . . ?
C25A N21A B2A 128.4(3) . . ?
N22A N21A B2A 121.9(2) . . ?
C23A N22A N21A 105.7(3) . . ?
C23A N22A Li1A 145.4(3) . . ?
N21A N22A Li1A 108.9(2) . . ?
N22A C23A C24A 111.8(3) . . ?
N22A C23A H23A 124.1 . . ?
C24A C23A H23A 124.1 . . ?
C25A C24A C23A 103.9(3) . . ?
C25A C24A H24A 128.1 . . ?
C23A C24A H24A 128.1 . . ?
N21A C25A C24A 109.1(3) . . ?
N21A C25A H25A 125.4 . . ?
C24A C25A H25A 125.4 . . ?
C35A N31A N32A 108.3(3) . . ?
C35A N31A B1A 139.9(3) . . ?
N32A N31A B1A 111.8(2) . . ?
C33A N32A N31A 108.7(3) . . ?
C33A N32A B2A 139.2(3) . . ?
N31A N32A B2A 112.2(2) . . ?
N32A C33A C34A 108.2(3) . . ?
N32A C33A H33A 125.9 . . ?
C34A C33A H33A 125.9 . . ?
C35A C34A C33A 105.2(3) . . ?
C35A C34A H34A 127.4 . . ?
C33A C34A H34A 127.4 . . ?
N31A C35A C34A 109.7(3) . . ?
N31A C35A H35A 125.2 . . ?
C34A C35A H35A 125.2 . . ?
C46A C41A C42A 115.9(3) . . ?
C46A C41A B1A 122.7(3) . . ?
C42A C41A B1A 121.2(3) . . ?
C43A C42A C41A 122.6(3) . . ?
C43A C42A H42A 118.7 . . ?
C41A C42A H42A 118.7 . . ?
C44A C43A C42A 119.4(3) . . ?
C44A C43A H43A 120.3 . . ?
C42A C43A H43A 120.3 . . ?
C45A C44A C43A 119.5(3) . . ?
C45A C44A H44A 120.2 . . ?
C43A C44A H44A 120.2 . . ?
C44A C45A C46A 120.4(3) . . ?
C44A C45A H45A 119.8 . . ?
C46A C45A H45A 119.8 . . ?
C45A C46A C41A 122.1(3) . . ?
C45A C46A H46A 118.9 . . ?
C41A C46A H46A 118.9 . . ?
C52A C51A C56A 116.3(3) . . ?
C52A C51A B2A 121.1(3) . . ?
C56A C51A B2A 122.4(3) . . ?
C53A C52A C51A 122.4(3) . . ?
C53A C52A H52A 118.8 . . ?
C51A C52A H52A 118.8 . . ?
C52A C53A C54A 120.1(4) . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C53A C54A C55A 119.4(3) . . ?
C53A C54A H54A 120.3 . . ?
C55A C54A H54A 120.3 . . ?
C54A C55A C56A 119.9(3) . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A C51A 121.9(3) . . ?
C55A C56A H56A 119.1 . . ?
C51A C56A H56A 119.1 . . ?
C65A O61A C62A 109.0(3) . . ?
C65A O61A Li1A 124.7(3) . . ?
C62A O61A Li1A 126.3(3) . . ?
O61A C62A C63A 106.7(3) . . ?
O61A C62A H62C 110.4 . . ?
C63A C62A H62C 110.4 . . ?
O61A C62A H62D 110.4 . . ?
C63A C62A H62D 110.4 . . ?
H62C C62A H62D 108.6 . . ?
C64A C63A C62A 104.9(3) . . ?
C64A C63A H63C 110.8 . . ?
C62A C63A H63C 110.8 . . ?
C64A C63A H63D 110.8 . . ?
C62A C63A H63D 110.8 . . ?
H63C C63A H63D 108.8 . . ?
C63A C64A C65A 107.2(4) . . ?
C63A C64A H64C 110.3 . . ?
C65A C64A H64C 110.3 . . ?
C63A C64A H64D 110.3 . . ?
C65A C64A H64D 110.3 . . ?
H64C C64A H64D 108.5 . . ?
O61A C65A C64A 104.4(4) . . ?
O61A C65A H65C 110.9 . . ?
C64A C65A H65C 110.9 . . ?
O61A C65A H65D 110.9 . . ?
C64A C65A H65D 110.9 . . ?
H65C C65A H65D 108.9 . . ?
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
Li1 O61 1.923(5) . ?
Li1 N22 1.993(6) . ?
Li1 N12 2.015(6) . ?
Li1 N1 2.093(6) . ?
N1 C1 1.465(4) . ?
N1 B2 1.528(4) . ?
N1 B1 1.530(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
B1 N31 1.587(4) . ?
B1 N11 1.593(4) . ?
B1 C41 1.627(4) . ?
B2 N21 1.574(4) . ?
B2 N32 1.589(4) . ?
B2 C51 1.622(4) . ?
N11 C15 1.355(4) . ?
N11 N12 1.365(4) . ?
N12 C13 1.351(4) . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N21 C25 1.350(5) . ?
N21 N22 1.362(4) . ?
N22 C23 1.340(4) . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N31 C35 1.339(4) . ?
N31 N32 1.348(4) . ?
N32 C33 1.350(4) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C41 C42 1.399(5) . ?
C41 C46 1.406(5) . ?
C42 C43 1.397(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.378(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.403(5) . ?
C51 C52 1.404(5) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.400(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O61 C62 1.433(5) . ?
O61 C65 1.448(5) . ?
C62 C63 1.513(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.504(7) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.520(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
Li1A O61A 1.895(6) . ?
Li1A N22A 1.988(6) . ?
Li1A N12A 2.008(6) . ?
Li1A N1A 2.099(6) . ?
N1A C1A 1.477(4) . ?
N1A B1A 1.520(4) . ?
N1A B2A 1.525(4) . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
B1A N31A 1.588(4) . ?
B1A N11A 1.594(4) . ?
B1A C41A 1.623(5) . ?
B2A N32A 1.585(4) . ?
B2A N21A 1.592(4) . ?
B2A C51A 1.627(5) . ?
N11A C15A 1.333(5) . ?
N11A N12A 1.357(4) . ?
N12A C13A 1.343(4) . ?
C13A C14A 1.369(5) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.388(5) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
N21A C25A 1.345(4) . ?
N21A N22A 1.370(4) . ?
N22A C23A 1.338(4) . ?
C23A C24A 1.387(5) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.384(5) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
N31A C35A 1.333(4) . ?
N31A N32A 1.352(4) . ?
N32A C33A 1.347(4) . ?
C33A C34A 1.394(5) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.378(5) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C41A C46A 1.401(5) . ?
C41A C42A 1.407(5) . ?
C42A C43A 1.399(5) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.388(5) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.384(5) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.395(5) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
C51A C52A 1.399(5) . ?
C51A C56A 1.406(5) . ?
C52A C53A 1.384(5) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.386(6) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.391(6) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.391(5) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
O61A C65A 1.435(5) . ?
O61A C62A 1.441(4) . ?
C62A C63A 1.513(5) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C63A C64A 1.440(7) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C64A C65A 1.486(7) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O61 Li1 N1 C1 2.2(4) . . . . ?
N22 Li1 N1 C1 115.2(2) . . . . ?
N12 Li1 N1 C1 -117.3(2) . . . . ?
O61 Li1 N1 B2 -117.0(3) . . . . ?
N22 Li1 N1 B2 -4.0(3) . . . . ?
N12 Li1 N1 B2 123.5(2) . . . . ?
O61 Li1 N1 B1 122.0(3) . . . . ?
N22 Li1 N1 B1 -125.0(2) . . . . ?
N12 Li1 N1 B1 2.5(3) . . . . ?
C1 N1 B1 N31 -146.3(3) . . . . ?
B2 N1 B1 N31 -7.2(3) . . . . ?
Li1 N1 B1 N31 109.0(2) . . . . ?
C1 N1 B1 N11 101.2(3) . . . . ?
B2 N1 B1 N11 -119.7(3) . . . . ?
Li1 N1 B1 N11 -3.5(3) . . . . ?
C1 N1 B1 C41 -25.9(4) . . . . ?
B2 N1 B1 C41 113.2(3) . . . . ?
Li1 N1 B1 C41 -130.5(3) . . . . ?
C1 N1 B2 N21 -99.3(3) . . . . ?
B1 N1 B2 N21 121.5(3) . . . . ?
Li1 N1 B2 N21 4.6(3) . . . . ?
C1 N1 B2 N32 147.2(3) . . . . ?
B1 N1 B2 N32 8.0(3) . . . . ?
Li1 N1 B2 N32 -108.8(2) . . . . ?
C1 N1 B2 C51 27.6(4) . . . . ?
B1 N1 B2 C51 -111.6(3) . . . . ?
Li1 N1 B2 C51 131.5(3) . . . . ?
N1 B1 N11 C15 178.0(3) . . . . ?
N31 B1 N11 C15 68.7(4) . . . . ?
C41 B1 N11 C15 -50.0(4) . . . . ?
N1 B1 N11 N12 3.4(4) . . . . ?
N31 B1 N11 N12 -105.9(3) . . . . ?
C41 B1 N11 N12 135.4(3) . . . . ?
C15 N11 N12 C13 0.0(3) . . . . ?
B1 N11 N12 C13 175.5(3) . . . . ?
C15 N11 N12 Li1 -176.7(3) . . . . ?
B1 N11 N12 Li1 -1.2(3) . . . . ?
O61 Li1 N12 C13 54.5(6) . . . . ?
N22 Li1 N12 C13 -85.0(6) . . . . ?
N1 Li1 N12 C13 -175.3(4) . . . . ?
O61 Li1 N12 N11 -131.0(3) . . . . ?
N22 Li1 N12 N11 89.6(4) . . . . ?
N1 Li1 N12 N11 -0.8(3) . . . . ?
N11 N12 C13 C14 -0.1(4) . . . . ?
Li1 N12 C13 C14 174.5(4) . . . . ?
N12 C13 C14 C15 0.2(4) . . . . ?
N12 N11 C15 C14 0.1(4) . . . . ?
B1 N11 C15 C14 -175.1(3) . . . . ?
C13 C14 C15 N11 -0.1(4) . . . . ?
N1 B2 N21 C25 -178.4(4) . . . . ?
N32 B2 N21 C25 -69.2(5) . . . . ?
C51 B2 N21 C25 50.0(5) . . . . ?
N1 B2 N21 N22 -3.5(4) . . . . ?
N32 B2 N21 N22 105.8(3) . . . . ?
C51 B2 N21 N22 -135.0(3) . . . . ?
C25 N21 N22 C23 -1.8(4) . . . . ?
B2 N21 N22 C23 -177.6(3) . . . . ?
C25 N21 N22 Li1 175.8(3) . . . . ?
B2 N21 N22 Li1 0.0(4) . . . . ?
O61 Li1 N22 C23 -52.9(6) . . . . ?
N12 Li1 N22 C23 88.3(6) . . . . ?
N1 Li1 N22 C23 178.3(4) . . . . ?
O61 Li1 N22 N21 131.1(3) . . . . ?
N12 Li1 N22 N21 -87.7(4) . . . . ?
N1 Li1 N22 N21 2.3(3) . . . . ?
N21 N22 C23 C24 1.3(4) . . . . ?
Li1 N22 C23 C24 -174.7(4) . . . . ?
N22 C23 C24 C25 -0.3(5) . . . . ?
N22 N21 C25 C24 1.6(5) . . . . ?
B2 N21 C25 C24 177.2(4) . . . . ?
C23 C24 C25 N21 -0.8(5) . . . . ?
N1 B1 N31 C35 -178.1(4) . . . . ?
N11 B1 N31 C35 -61.3(5) . . . . ?
C41 B1 N31 C35 56.2(5) . . . . ?
N1 B1 N31 N32 3.2(3) . . . . ?
N11 B1 N31 N32 120.0(3) . . . . ?
C41 B1 N31 N32 -122.5(3) . . . . ?
C35 N31 N32 C33 0.0(3) . . . . ?
B1 N31 N32 C33 179.2(3) . . . . ?
C35 N31 N32 B2 -177.4(3) . . . . ?
B1 N31 N32 B2 1.7(3) . . . . ?
N1 B2 N32 N31 -5.8(3) . . . . ?
N21 B2 N32 N31 -122.8(3) . . . . ?
C51 B2 N32 N31 119.0(3) . . . . ?
N1 B2 N32 C33 177.9(4) . . . . ?
N21 B2 N32 C33 60.9(5) . . . . ?
C51 B2 N32 C33 -57.3(5) . . . . ?
N31 N32 C33 C34 -0.2(4) . . . . ?
B2 N32 C33 C34 176.3(3) . . . . ?
N32 C33 C34 C35 0.2(4) . . . . ?
N32 N31 C35 C34 0.1(4) . . . . ?
B1 N31 C35 C34 -178.7(4) . . . . ?
C33 C34 C35 N31 -0.2(4) . . . . ?
N1 B1 C41 C42 84.2(4) . . . . ?
N31 B1 C41 C42 -160.3(3) . . . . ?
N11 B1 C41 C42 -44.4(4) . . . . ?
N1 B1 C41 C46 -93.6(4) . . . . ?
N31 B1 C41 C46 21.9(4) . . . . ?
N11 B1 C41 C46 137.8(3) . . . . ?
C46 C41 C42 C43 -0.9(5) . . . . ?
B1 C41 C42 C43 -178.8(3) . . . . ?
C41 C42 C43 C44 -0.2(6) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C43 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C42 C41 C46 C45 1.0(5) . . . . ?
B1 C41 C46 C45 178.9(3) . . . . ?
N1 B2 C51 C56 91.1(4) . . . . ?
N21 B2 C51 C56 -140.5(3) . . . . ?
N32 B2 C51 C56 -23.3(4) . . . . ?
N1 B2 C51 C52 -85.0(4) . . . . ?
N21 B2 C51 C52 43.3(4) . . . . ?
N32 B2 C51 C52 160.6(3) . . . . ?
C56 C51 C52 C53 -0.2(6) . . . . ?
B2 C51 C52 C53 176.2(4) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C52 C53 C54 C55 0.3(7) . . . . ?
C53 C54 C55 C56 -0.1(7) . . . . ?
C54 C55 C56 C51 -0.3(6) . . . . ?
C52 C51 C56 C55 0.4(6) . . . . ?
B2 C51 C56 C55 -175.9(4) . . . . ?
N22 Li1 O61 C62 156.3(4) . . . . ?
N12 Li1 O61 C62 9.2(5) . . . . ?
N1 Li1 O61 C62 -99.2(5) . . . . ?
N22 Li1 O61 C65 -20.4(5) . . . . ?
N12 Li1 O61 C65 -167.6(3) . . . . ?
N1 Li1 O61 C65 84.1(5) . . . . ?
C65 O61 C62 C63 24.4(5) . . . . ?
Li1 O61 C62 C63 -152.8(4) . . . . ?
O61 C62 C63 C64 -36.9(5) . . . . ?
C62 C63 C64 C65 34.9(5) . . . . ?
C62 O61 C65 C64 -1.8(5) . . . . ?
Li1 O61 C65 C64 175.4(3) . . . . ?
C63 C64 C65 O61 -21.4(5) . . . . ?
O61A Li1A N1A C1A -1.4(4) . . . . ?
N22A Li1A N1A C1A 118.1(2) . . . . ?
N12A Li1A N1A C1A -116.4(2) . . . . ?
O61A Li1A N1A B1A 118.5(3) . . . . ?
N22A Li1A N1A B1A -122.0(2) . . . . ?
N12A Li1A N1A B1A 3.6(3) . . . . ?
O61A Li1A N1A B2A -121.3(3) . . . . ?
N22A Li1A N1A B2A -1.8(3) . . . . ?
N12A Li1A N1A B2A 123.7(2) . . . . ?
C1A N1A B1A N31A -146.2(2) . . . . ?
B2A N1A B1A N31A -7.0(3) . . . . ?
Li1A N1A B1A N31A 108.1(2) . . . . ?
C1A N1A B1A N11A 101.0(3) . . . . ?
B2A N1A B1A N11A -119.8(3) . . . . ?
Li1A N1A B1A N11A -4.8(3) . . . . ?
C1A N1A B1A C41A -25.4(4) . . . . ?
B2A N1A B1A C41A 113.8(3) . . . . ?
Li1A N1A B1A C41A -131.2(3) . . . . ?
C1A N1A B2A N32A 145.9(2) . . . . ?
B1A N1A B2A N32A 6.7(3) . . . . ?
Li1A N1A B2A N32A -108.6(2) . . . . ?
C1A N1A B2A N21A -101.5(3) . . . . ?
B1A N1A B2A N21A 119.3(3) . . . . ?
Li1A N1A B2A N21A 4.0(3) . . . . ?
C1A N1A B2A C51A 25.3(4) . . . . ?
B1A N1A B2A C51A -113.8(3) . . . . ?
Li1A N1A B2A C51A 130.9(3) . . . . ?
N1A B1A N11A C15A 178.2(4) . . . . ?
N31A B1A N11A C15A 68.4(5) . . . . ?
C41A B1A N11A C15A -50.4(5) . . . . ?
N1A B1A N11A N12A 4.7(4) . . . . ?
N31A B1A N11A N12A -105.1(3) . . . . ?
C41A B1A N11A N12A 136.1(3) . . . . ?
C15A N11A N12A C13A 1.9(4) . . . . ?
B1A N11A N12A C13A 176.4(3) . . . . ?
C15A N11A N12A Li1A -176.1(3) . . . . ?
B1A N11A N12A Li1A -1.5(4) . . . . ?
O61A Li1A N12A C13A 55.8(6) . . . . ?
N22A Li1A N12A C13A -86.3(6) . . . . ?
N1A Li1A N12A C13A -177.7(4) . . . . ?
O61A Li1A N12A N11A -127.7(3) . . . . ?
N22A Li1A N12A N11A 90.3(4) . . . . ?
N1A Li1A N12A N11A -1.2(3) . . . . ?
N11A N12A C13A C14A -2.0(4) . . . . ?
Li1A N12A C13A C14A 174.6(4) . . . . ?
N12A C13A C14A C15A 1.3(5) . . . . ?
N12A N11A C15A C14A -1.1(5) . . . . ?
B1A N11A C15A C14A -175.4(3) . . . . ?
C13A C14A C15A N11A -0.1(5) . . . . ?
N1A B2A N21A C25A 179.7(3) . . . . ?
N32A B2A N21A C25A -70.7(4) . . . . ?
C51A B2A N21A C25A 48.4(4) . . . . ?
N1A B2A N21A N22A -5.8(4) . . . . ?
N32A B2A N21A N22A 103.8(3) . . . . ?
C51A B2A N21A N22A -137.1(3) . . . . ?
C25A N21A N22A C23A -0.1(3) . . . . ?
B2A N21A N22A C23A -175.5(3) . . . . ?
C25A N21A N22A Li1A 179.5(3) . . . . ?
B2A N21A N22A Li1A 4.0(3) . . . . ?
O61A Li1A N22A C23A -54.1(6) . . . . ?
N12A Li1A N22A C23A 86.9(6) . . . . ?
N1A Li1A N22A C23A 178.1(4) . . . . ?
O61A Li1A N22A N21A 126.7(3) . . . . ?
N12A Li1A N22A N21A -92.4(4) . . . . ?
N1A Li1A N22A N21A -1.1(3) . . . . ?
N21A N22A C23A C24A 0.5(4) . . . . ?
Li1A N22A C23A C24A -178.8(4) . . . . ?
N22A C23A C24A C25A -0.7(4) . . . . ?
N22A N21A C25A C24A -0.3(4) . . . . ?
B2A N21A C25A C24A 174.7(3) . . . . ?
C23A C24A C25A N21A 0.6(4) . . . . ?
N1A B1A N31A C35A -176.9(4) . . . . ?
N11A B1A N31A C35A -59.6(5) . . . . ?
C41A B1A N31A C35A 57.5(5) . . . . ?
N1A B1A N31A N32A 4.4(3) . . . . ?
N11A B1A N31A N32A 121.8(2) . . . . ?
C41A B1A N31A N32A -121.1(3) . . . . ?
C35A N31A N32A C33A -0.2(3) . . . . ?
B1A N31A N32A C33A 178.9(3) . . . . ?
C35A N31A N32A B2A -179.6(2) . . . . ?
B1A N31A N32A B2A -0.5(3) . . . . ?
N1A B2A N32A C33A 177.2(3) . . . . ?
N21A B2A N32A C33A 59.6(5) . . . . ?
C51A B2A N32A C33A -57.9(5) . . . . ?
N1A B2A N32A N31A -3.7(3) . . . . ?
N21A B2A N32A N31A -121.3(2) . . . . ?
C51A B2A N32A N31A 121.2(3) . . . . ?
N31A N32A C33A C34A 0.3(4) . . . . ?
B2A N32A C33A C34A 179.4(3) . . . . ?
N32A C33A C34A C35A -0.3(4) . . . . ?
N32A N31A C35A C34A 0.0(4) . . . . ?
B1A N31A C35A C34A -178.7(3) . . . . ?
C33A C34A C35A N31A 0.2(4) . . . . ?
N1A B1A C41A C46A -90.9(4) . . . . ?
N31A B1A C41A C46A 24.9(4) . . . . ?
N11A B1A C41A C46A 140.8(3) . . . . ?
N1A B1A C41A C42A 84.5(4) . . . . ?
N31A B1A C41A C42A -159.7(3) . . . . ?
N11A B1A C41A C42A -43.8(4) . . . . ?
C46A C41A C42A C43A -0.5(6) . . . . ?
B1A C41A C42A C43A -176.2(4) . . . . ?
C41A C42A C43A C44A -0.9(7) . . . . ?
C42A C43A C44A C45A 1.7(7) . . . . ?
C43A C44A C45A C46A -1.0(6) . . . . ?
C44A C45A C46A C41A -0.4(6) . . . . ?
C42A C41A C46A C45A 1.2(5) . . . . ?
B1A C41A C46A C45A 176.8(3) . . . . ?
N1A B2A C51A C52A -84.3(4) . . . . ?
N32A B2A C51A C52A 160.4(3) . . . . ?
N21A B2A C51A C52A 44.5(4) . . . . ?
N1A B2A C51A C56A 91.5(3) . . . . ?
N32A B2A C51A C56A -23.8(4) . . . . ?
N21A B2A C51A C56A -139.7(3) . . . . ?
C56A C51A C52A C53A -0.1(5) . . . . ?
B2A C51A C52A C53A 176.0(3) . . . . ?
C51A C52A C53A C54A -0.3(6) . . . . ?
C52A C53A C54A C55A 1.3(6) . . . . ?
C53A C54A C55A C56A -1.8(6) . . . . ?
C54A C55A C56A C51A 1.4(5) . . . . ?
C52A C51A C56A C55A -0.4(5) . . . . ?
B2A C51A C56A C55A -176.4(3) . . . . ?
N22A Li1A O61A C65A -3.7(5) . . . . ?
N12A Li1A O61A C65A -150.5(4) . . . . ?
N1A Li1A O61A C65A 104.6(5) . . . . ?
N22A Li1A O61A C62A 177.6(3) . . . . ?
N12A Li1A O61A C62A 30.7(5) . . . . ?
N1A Li1A O61A C62A -74.2(5) . . . . ?
C65A O61A C62A C63A 8.9(5) . . . . ?
Li1A O61A C62A C63A -172.1(4) . . . . ?
O61A C62A C63A C64A 9.1(6) . . . . ?
C62A C63A C64A C65A -23.2(7) . . . . ?
C62A O61A C65A C64A -22.9(6) . . . . ?
Li1A O61A C65A C64A 158.2(5) . . . . ?
C63A C64A C65A O61A 28.9(7) . . . . ?
