#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:52:36 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281359 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568184.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_1568184
loop_
_publ_author_name
'Prey, Sven E.'
'Herok, Christoph'
'Fantuzzi, Felipe'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Engels, Bernd'
'Wagner, Matthias'
_publ_section_title
;
 Multifaceted behavior of a doubly reduced arylborane in B-H-bond
 activation and hydroboration catalysis.
;
_journal_issue                   4
_journal_name_full               'Chemical science'
_journal_page_first              849
_journal_page_last               860
_journal_paper_doi               10.1039/d2sc05518j
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C30 H48 Li2 N2 O2'
_chemical_formula_sum            'C30 H48 Li2 N2 O2'
_chemical_formula_weight         482.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-15 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.989(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   18.6111(6)
_cell_length_b                   16.4244(4)
_cell_length_c                   30.4468(9)
_cell_measurement_reflns_used    67648
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.47
_cell_measurement_theta_min      2.23
_cell_volume                     9103.9(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            91907
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.110
_diffrn_reflns_theta_min         2.237
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1022
_refine_ls_number_reflns         16084
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1229P)²+1.9379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11721
_reflns_number_total             16084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05518j3.cif
_cod_data_source_block           wa3085
_cod_depositor_comments
'Adding full bibliography for 1568181--1568189.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568184
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.982
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Li1 Li 0.7842(2) 0.5459(2) 0.16255(13) 0.0450(9) Uani 1 1 d . . . . .
Li2 Li 0.6809(2) 0.4684(2) 0.12398(14) 0.0456(9) Uani 1 1 d . . . . .
N1 N 0.78635(10) 0.43201(11) 0.13965(6) 0.0403(4) Uani 1 1 d . . . . .
N2 N 0.67899(10) 0.58591(11) 0.14092(6) 0.0411(4) Uani 1 1 d . . . . .
C1 C 0.79283(13) 0.41099(15) 0.09421(8) 0.0474(6) Uani 1 1 d . . . . .
H1A H 0.744045 0.418545 0.074248 0.057 Uiso 1 1 calc R U . . .
H1B H 0.804912 0.352332 0.093781 0.057 Uiso 1 1 calc R U . . .
C2 C 0.63687(15) 0.60636(15) 0.17448(9) 0.0542(6) Uani 1 1 d . . . . .
H2A H 0.585785 0.619665 0.159466 0.065 Uiso 1 1 calc R U . . .
H2B H 0.658491 0.655000 0.191430 0.065 Uiso 1 1 calc R U . . .
C11 C 0.84899(12) 0.45767(14) 0.07402(7) 0.0412(5) Uani 1 1 d . . . . .
C12 C 0.89932(12) 0.51060(15) 0.09900(8) 0.0475(6) Uani 1 1 d . . . . .
H12 H 0.902103 0.515019 0.130420 0.057 Uiso 1 1 calc R U . . .
C13 C 0.94590(15) 0.55745(18) 0.07896(9) 0.0585(7) Uani 1 1 d . . . . .
H13 H 0.979594 0.593887 0.096708 0.070 Uiso 1 1 calc R U . . .
C14 C 0.94348(18) 0.5514(2) 0.03369(10) 0.0724(8) Uani 1 1 d . . . . .
H14 H 0.974861 0.583729 0.019882 0.087 Uiso 1 1 calc R U . . .
C15 C 0.89460(18) 0.4973(2) 0.00857(10) 0.0743(9) Uani 1 1 d . . . . .
H15 H 0.892879 0.491963 -0.022696 0.089 Uiso 1 1 calc R U . . .
C16 C 0.84839(15) 0.45128(17) 0.02847(8) 0.0559(6) Uani 1 1 d . . . . .
H16 H 0.815365 0.414300 0.010648 0.067 Uiso 1 1 calc R U . . .
C17 C 0.81485(12) 0.36919(14) 0.17310(8) 0.0431(5) Uani 1 1 d . . . . .
C18 C 0.89162(14) 0.33757(18) 0.17035(10) 0.0607(7) Uani 1 1 d . . . . .
H18A H 0.907101 0.296053 0.193506 0.091 Uiso 1 1 calc R U . . .
H18B H 0.889955 0.313685 0.140662 0.091 Uiso 1 1 calc R U . . .
H18C H 0.926702 0.382818 0.175146 0.091 Uiso 1 1 calc R U . . .
C19 C 0.76276(15) 0.29580(15) 0.16963(10) 0.0568(6) Uani 1 1 d . . . . .
H19A H 0.783523 0.255303 0.192384 0.085 Uiso 1 1 calc R U . . .
H19B H 0.714892 0.313828 0.174617 0.085 Uiso 1 1 calc R U . . .
H19C H 0.756634 0.271480 0.139695 0.085 Uiso 1 1 calc R U . . .
C20 C 0.82041(16) 0.40796(17) 0.21921(8) 0.0559(6) Uani 1 1 d . . . . .
H20A H 0.839312 0.367857 0.242592 0.084 Uiso 1 1 calc R U . . .
H20B H 0.853826 0.454687 0.222222 0.084 Uiso 1 1 calc R U . . .
H20C H 0.771655 0.426262 0.222445 0.084 Uiso 1 1 calc R U . . .
C21 C 0.63646(12) 0.53635(15) 0.20657(8) 0.0442(5) Uani 1 1 d . . . . .
C22 C 0.60121(13) 0.46437(16) 0.19163(9) 0.0515(6) Uani 1 1 d . . . . .
H22 H 0.576253 0.459995 0.161155 0.062 Uiso 1 1 calc R U . . .
C23 C 0.60142(15) 0.39895(17) 0.21984(10) 0.0600(7) Uani 1 1 d . . . . .
H23 H 0.577673 0.349743 0.208607 0.072 Uiso 1 1 calc R U . . .
C24 C 0.63603(16) 0.40463(19) 0.26440(10) 0.0636(7) Uani 1 1 d . . . . .
H24 H 0.636352 0.359455 0.283921 0.076 Uiso 1 1 calc R U . . .
C25 C 0.66992(15) 0.47587(19) 0.28029(9) 0.0608(7) Uani 1 1 d . . . . .
H25 H 0.692808 0.480569 0.311127 0.073 Uiso 1 1 calc R U . . .
C26 C 0.67099(13) 0.54108(17) 0.25163(9) 0.0514(6) Uani 1 1 d . . . . .
H26 H 0.695672 0.589758 0.262899 0.062 Uiso 1 1 calc R U . . .
C27 C 0.67438(14) 0.64938(14) 0.10641(9) 0.0498(6) Uani 1 1 d . . . . .
C28 C 0.59563(17) 0.6716(2) 0.08311(11) 0.0751(9) Uani 1 1 d . . . . .
H28A H 0.596881 0.714092 0.060659 0.113 Uiso 1 1 calc R U . . .
H28B H 0.570808 0.623288 0.068315 0.113 Uiso 1 1 calc R U . . .
H28C H 0.568889 0.691756 0.105451 0.113 Uiso 1 1 calc R U . . .
C29 C 0.7107(2) 0.6153(2) 0.06993(12) 0.0870(11) Uani 1 1 d . . . . .
H29A H 0.708695 0.656013 0.046183 0.131 Uiso 1 1 calc R U . . .
H29B H 0.762013 0.601890 0.082851 0.131 Uiso 1 1 calc R U . . .
H29C H 0.684648 0.566029 0.057260 0.131 Uiso 1 1 calc R U . . .
C30 C 0.7126(3) 0.7282(2) 0.12455(14) 0.1062(15) Uani 1 1 d . . . . .
H30A H 0.707804 0.768180 0.100234 0.159 Uiso 1 1 calc R U . . .
H30B H 0.689758 0.749676 0.148407 0.159 Uiso 1 1 calc R U . . .
H30C H 0.764697 0.717366 0.136683 0.159 Uiso 1 1 calc R U . . .
O31 O 0.85925(9) 0.61816(11) 0.19972(6) 0.0541(4) Uani 1 1 d . . . . .
C32 C 0.83826(18) 0.6627(2) 0.23543(11) 0.0755(9) Uani 1 1 d . . . . .
H32G H 0.852308 0.633296 0.264325 0.091 Uiso 0.388(14) 1 calc R U P A 1
H32H H 0.784717 0.673190 0.229052 0.091 Uiso 0.388(14) 1 calc R U P A 1
H32I H 0.820311 0.625210 0.256238 0.091 Uiso 0.612(14) 1 calc R U P A 2
H32J H 0.798772 0.702014 0.223351 0.091 Uiso 0.612(14) 1 calc R U P A 2
C33 C 0.8825(5) 0.7432(7) 0.2360(5) 0.066(3) Uani 0.388(14) 1 d . U P A 1
H33A H 0.856896 0.782030 0.213163 0.079 Uiso 0.388(14) 1 calc R U P A 1
H33B H 0.890931 0.769425 0.265951 0.079 Uiso 0.388(14) 1 calc R U P A 1
C33' C 0.9061(4) 0.7066(5) 0.2593(2) 0.070(2) Uani 0.612(14) 1 d . U P A 2
H33C H 0.893426 0.760560 0.270109 0.084 Uiso 0.612(14) 1 calc R U P A 2
H33D H 0.932413 0.674538 0.285211 0.084 Uiso 0.612(14) 1 calc R U P A 2
C34 C 0.95056(19) 0.7154(2) 0.22548(13) 0.0837(10) Uani 1 1 d . . . . .
H34G H 0.986040 0.700164 0.253215 0.100 Uiso 0.388(14) 1 calc R U P A 1
H34H H 0.972661 0.758659 0.209892 0.100 Uiso 0.388(14) 1 calc R U P A 1
H34I H 1.003541 0.715492 0.239542 0.100 Uiso 0.612(14) 1 calc R U P A 2
H34J H 0.938461 0.766579 0.208356 0.100 Uiso 0.612(14) 1 calc R U P A 2
C35 C 0.93126(14) 0.64289(18) 0.19559(11) 0.0634(7) Uani 1 1 d . . . . .
H35A H 0.931665 0.657356 0.164078 0.076 Uiso 1 1 calc R U . . .
H35B H 0.966968 0.598361 0.205055 0.076 Uiso 1 1 calc R U . . .
O41 O 0.60448(9) 0.40591(10) 0.08314(6) 0.0525(4) Uani 1 1 d . . . . .
C42 C 0.60552(17) 0.32054(17) 0.07381(14) 0.0843(11) Uani 1 1 d . . . . .
H42A H 0.605086 0.288880 0.101423 0.101 Uiso 1 1 calc R U . . .
H42B H 0.650569 0.306394 0.063001 0.101 Uiso 1 1 calc R U . . .
C43 C 0.53971(17) 0.30100(19) 0.03899(12) 0.0762(9) Uani 1 1 d . . . . .
H43A H 0.551340 0.300526 0.008706 0.091 Uiso 1 1 calc R U . . .
H43B H 0.518974 0.247504 0.044763 0.091 Uiso 1 1 calc R U . . .
C44 C 0.48891(18) 0.3674(2) 0.04339(15) 0.0942(13) Uani 1 1 d . . . . .
H44A H 0.458956 0.353181 0.065631 0.113 Uiso 1 1 calc R U . . .
H44B H 0.455608 0.378702 0.014199 0.113 Uiso 1 1 calc R U . . .
C45 C 0.53598(15) 0.43855(18) 0.05863(10) 0.0635(7) Uani 1 1 d . . . . .
H45A H 0.543901 0.470960 0.032634 0.076 Uiso 1 1 calc R U . . .
H45B H 0.513067 0.473876 0.078228 0.076 Uiso 1 1 calc R U . . .
Li1A Li 0.7760(2) 0.5435(2) 0.83624(13) 0.0444(8) Uani 1 1 d . . . . .
Li2A Li 0.6739(2) 0.4684(2) 0.79536(14) 0.0459(9) Uani 1 1 d . . . . .
N1A N 0.77910(9) 0.43267(11) 0.80932(6) 0.0377(4) Uani 1 1 d . . . . .
N2A N 0.67204(10) 0.58536(11) 0.81369(7) 0.0434(4) Uani 1 1 d . . . . .
C1A C 0.78560(12) 0.41516(14) 0.76346(7) 0.0411(5) Uani 1 1 d . . . . .
H1A1 H 0.741390 0.437284 0.743146 0.049 Uiso 1 1 calc R U . . .
H1A2 H 0.784187 0.355274 0.759661 0.049 Uiso 1 1 calc R U . . .
C2A C 0.62559(17) 0.60237(18) 0.84550(10) 0.0642(7) Uani 1 1 d . . . . .
H2A1 H 0.574170 0.609154 0.829039 0.077 Uiso 1 1 calc R U . . .
H2A2 H 0.641423 0.654051 0.861306 0.077 Uiso 1 1 calc R U . . .
C11A C 0.85288(11) 0.44676(14) 0.74717(7) 0.0380(5) Uani 1 1 d . . . . .
C12A C 0.89281(13) 0.51310(16) 0.76665(8) 0.0511(6) Uani 1 1 d . . . . .
H12A H 0.880807 0.537006 0.792613 0.061 Uiso 1 1 calc R U . . .
C13A C 0.94988(14) 0.54586(18) 0.74946(9) 0.0579(7) Uani 1 1 d . . . . .
H13A H 0.975745 0.592160 0.763270 0.070 Uiso 1 1 calc R U . . .
C14A C 0.96903(14) 0.51108(19) 0.71226(9) 0.0611(7) Uani 1 1 d . . . . .
H14A H 1.008358 0.532837 0.700436 0.073 Uiso 1 1 calc R U . . .
C15A C 0.93071(15) 0.4449(2) 0.69262(9) 0.0614(7) Uani 1 1 d . . . . .
H15A H 0.943773 0.420357 0.667116 0.074 Uiso 1 1 calc R U . . .
C16A C 0.87286(13) 0.41320(17) 0.70962(8) 0.0501(6) Uani 1 1 d . . . . .
H16A H 0.846465 0.367662 0.695266 0.060 Uiso 1 1 calc R U . . .
C17A C 0.80784(12) 0.36692(14) 0.84100(8) 0.0423(5) Uani 1 1 d . . . . .
C18A C 0.81302(17) 0.40095(18) 0.88830(8) 0.0606(7) Uani 1 1 d . . . . .
H18D H 0.832032 0.358803 0.910459 0.091 Uiso 1 1 calc R U . . .
H18E H 0.846215 0.447922 0.892778 0.091 Uiso 1 1 calc R U . . .
H18F H 0.764140 0.417935 0.891980 0.091 Uiso 1 1 calc R U . . .
C19A C 0.88446(14) 0.33752(18) 0.83706(9) 0.0582(7) Uani 1 1 d . . . . .
H19D H 0.900463 0.293969 0.858907 0.087 Uiso 1 1 calc R U . . .
H19E H 0.882665 0.316797 0.806669 0.087 Uiso 1 1 calc R U . . .
H19F H 0.919199 0.382993 0.843094 0.087 Uiso 1 1 calc R U . . .
C20A C 0.75590(15) 0.29322(16) 0.83531(10) 0.0612(7) Uani 1 1 d . . . . .
H20D H 0.776689 0.250778 0.856853 0.092 Uiso 1 1 calc R U . . .
H20E H 0.707965 0.309974 0.840746 0.092 Uiso 1 1 calc R U . . .
H20F H 0.749916 0.271894 0.804702 0.092 Uiso 1 1 calc R U . . .
C21A C 0.62918(12) 0.53539(15) 0.87920(8) 0.0471(6) Uani 1 1 d . . . . .
C22A C 0.59280(14) 0.46325(18) 0.86751(11) 0.0628(7) Uani 1 1 d . . . . .
H22A H 0.565160 0.456428 0.837795 0.075 Uiso 1 1 calc R U . . .
C23A C 0.5955(2) 0.4010(2) 0.8977(2) 0.1018(15) Uani 1 1 d . . . . .
H23A H 0.570102 0.351660 0.888549 0.122 Uiso 1 1 calc R U . . .
C24A C 0.6333(3) 0.4087(4) 0.9400(2) 0.120(2) Uani 1 1 d . . . . .
H24A H 0.635541 0.364693 0.960417 0.143 Uiso 1 1 calc R U . . .
C25A C 0.6690(2) 0.4805(4) 0.95374(11) 0.1042(16) Uani 1 1 d . . . . .
H25A H 0.694147 0.486990 0.984044 0.125 Uiso 1 1 calc R U . . .
C26A C 0.66811(15) 0.5437(2) 0.92303(10) 0.0685(8) Uani 1 1 d . . . . .
H26A H 0.694260 0.592546 0.932167 0.082 Uiso 1 1 calc R U . . .
C27A C 0.66775(15) 0.65005(17) 0.77988(10) 0.0592(7) Uani 1 1 d . . . . .
C28A C 0.7168(2) 0.6267(2) 0.74835(13) 0.0974(13) Uani 1 1 d . . . . .
H28D H 0.714772 0.669112 0.725472 0.146 Uiso 1 1 calc R U . . .
H28E H 0.767426 0.620954 0.765272 0.146 Uiso 1 1 calc R U . . .
H28F H 0.700151 0.574894 0.733768 0.146 Uiso 1 1 calc R U . . .
C29A C 0.6949(4) 0.7318(2) 0.79997(16) 0.1320(19) Uani 1 1 d . . . . .
H29D H 0.690732 0.772356 0.775977 0.198 Uiso 1 1 calc R U . . .
H29E H 0.665037 0.748800 0.821348 0.198 Uiso 1 1 calc R U . . .
H29F H 0.746344 0.726934 0.815544 0.198 Uiso 1 1 calc R U . . .
C30A C 0.5907(2) 0.6625(4) 0.75152(16) 0.135(2) Uani 1 1 d . . . . .
H30D H 0.591665 0.706254 0.729767 0.202 Uiso 1 1 calc R U . . .
H30E H 0.573881 0.611991 0.735505 0.202 Uiso 1 1 calc R U . . .
H30F H 0.557032 0.677247 0.771075 0.202 Uiso 1 1 calc R U . . .
O31A O 0.85358(9) 0.61313(12) 0.87286(7) 0.0641(5) Uani 1 1 d . . . . .
C32A C 0.8370(3) 0.6591(5) 0.9114(3) 0.0631(18) Uani 0.621(16) 1 d . U P B 1
H32A H 0.791309 0.691152 0.902278 0.076 Uiso 0.621(16) 1 calc R U P B 1
H32B H 0.831587 0.621825 0.936070 0.076 Uiso 0.621(16) 1 calc R U P B 1
C32' C 0.8360(6) 0.6911(9) 0.8893(6) 0.079(4) Uani 0.379(16) 1 d . U P B 2
H32C H 0.790683 0.687703 0.901488 0.095 Uiso 0.379(16) 1 calc R U P B 2
H32D H 0.828798 0.732297 0.865102 0.095 Uiso 0.379(16) 1 calc R U P B 2
C33A C 0.8997(3) 0.7118(3) 0.92501(17) 0.1197(17) Uani 1 1 d . . . . .
H33G H 0.886492 0.768156 0.914857 0.144 Uiso 0.621(16) 1 calc R U P B 1
H33H H 0.914863 0.712145 0.958158 0.144 Uiso 0.621(16) 1 calc R U P B 1
H33I H 0.888654 0.701654 0.954978 0.144 Uiso 0.379(16) 1 calc R U P B 2
H33J H 0.913015 0.769855 0.923023 0.144 Uiso 0.379(16) 1 calc R U P B 2
C34A C 0.9592(7) 0.6832(8) 0.9056(5) 0.103(4) Uani 0.621(16) 1 d . U P B 1
H34A H 1.000508 0.664349 0.929388 0.123 Uiso 0.621(16) 1 calc R U P B 1
H34B H 0.977050 0.727311 0.888446 0.123 Uiso 0.621(16) 1 calc R U P B 1
C34' C 0.9637(8) 0.6553(9) 0.9170(4) 0.057(3) Uani 0.379(16) 1 d . U P B 2
H34C H 1.007270 0.687240 0.913585 0.069 Uiso 0.379(16) 1 calc R U P B 2
H34D H 0.978072 0.615470 0.941701 0.069 Uiso 0.379(16) 1 calc R U P B 2
C35A C 0.92987(16) 0.6163(3) 0.87609(14) 0.0944(13) Uani 1 1 d . . . . .
H35G H 0.940918 0.624895 0.845990 0.113 Uiso 0.621(16) 1 calc R U P B 1
H35H H 0.952664 0.564427 0.888319 0.113 Uiso 0.621(16) 1 calc R U P B 1
H35I H 0.940961 0.647013 0.850303 0.113 Uiso 0.379(16) 1 calc R U P B 2
H35J H 0.949589 0.560502 0.875302 0.113 Uiso 0.379(16) 1 calc R U P B 2
O41A O 0.59508(9) 0.40825(13) 0.75674(7) 0.0675(6) Uani 1 1 d . . . . .
C42A C 0.5175(3) 0.4230(6) 0.7494(3) 0.054(2) Uani 0.476(15) 1 d . U P C 1
H42C H 0.507300 0.481629 0.752609 0.065 Uiso 0.476(15) 1 calc R U P C 1
H42D H 0.495134 0.391699 0.770884 0.065 Uiso 0.476(15) 1 calc R U P C 1
C42' C 0.5321(5) 0.4553(5) 0.7280(4) 0.071(3) Uani 0.524(15) 1 d . U P C 2
H42E H 0.503990 0.485568 0.746940 0.085 Uiso 0.524(15) 1 calc R U P C 2
H42F H 0.550586 0.494279 0.708109 0.085 Uiso 0.524(15) 1 calc R U P C 2
C43A C 0.4887(2) 0.3954(2) 0.70290(13) 0.0965(13) Uani 1 1 d . . . . .
H43G H 0.436856 0.377796 0.698919 0.116 Uiso 0.476(15) 1 calc R U P C 1
H43H H 0.491984 0.439270 0.681116 0.116 Uiso 0.476(15) 1 calc R U P C 1
H43I H 0.464541 0.417410 0.673231 0.116 Uiso 0.524(15) 1 calc R U P C 2
H43J H 0.450082 0.377223 0.718695 0.116 Uiso 0.524(15) 1 calc R U P C 2
C44A C 0.53652(18) 0.3262(2) 0.69710(11) 0.0758(9) Uani 1 1 d . . . . .
H44C H 0.558380 0.334070 0.670403 0.091 Uiso 1 1 calc R U . . .
H44D H 0.508795 0.274368 0.693890 0.091 Uiso 1 1 calc R U . . .
C45A C 0.59467(16) 0.32688(18) 0.73948(11) 0.0676(8) Uani 1 1 d . . . . .
H45C H 0.582814 0.287146 0.761376 0.081 Uiso 1 1 calc R U . . .
H45D H 0.643197 0.312951 0.733032 0.081 Uiso 1 1 calc R U . . .
Li1B Li 0.7082(2) 0.4577(2) 0.46720(14) 0.0495(9) Uani 1 1 d . . . . .
Li2B Li 0.7827(2) 0.5403(2) 0.52331(14) 0.0493(9) Uani 1 1 d . . . . .
N1B N 0.81198(10) 0.43326(12) 0.49773(6) 0.0430(4) Uani 1 1 d . . . . .
N2B N 0.68179(10) 0.56904(11) 0.48728(6) 0.0401(4) Uani 1 1 d . . . . .
C1B C 0.87931(14) 0.46317(17) 0.48510(8) 0.0531(6) Uani 1 1 d . . . . .
H1B1 H 0.919736 0.425124 0.497426 0.064 Uiso 1 1 calc R U . . .
H1B2 H 0.891876 0.516546 0.499805 0.064 Uiso 1 1 calc R U . . .
C2B C 0.62682(14) 0.57908(16) 0.51477(8) 0.0511(6) Uani 1 1 d . . . . .
H2B1 H 0.577834 0.564534 0.496816 0.061 Uiso 1 1 calc R U . . .
H2B2 H 0.625308 0.636874 0.523774 0.061 Uiso 1 1 calc R U . . .
C11B C 0.87666(12) 0.47315(15) 0.43542(8) 0.0455(5) Uani 1 1 d . . . . .
C12B C 0.91298(14) 0.53776(17) 0.41996(9) 0.0545(6) Uani 1 1 d . . . . .
H12B H 0.940646 0.574631 0.440915 0.065 Uiso 1 1 calc R U . . .
C13B C 0.90938(16) 0.5492(2) 0.37423(10) 0.0658(8) Uani 1 1 d . . . . .
H13B H 0.933532 0.594243 0.364099 0.079 Uiso 1 1 calc R U . . .
C14B C 0.87079(16) 0.4950(2) 0.34380(9) 0.0666(8) Uani 1 1 d . . . . .
H14B H 0.868117 0.502527 0.312567 0.080 Uiso 1 1 calc R U . . .
C15B C 0.83610(15) 0.43007(19) 0.35878(9) 0.0613(7) Uani 1 1 d . . . . .
H15B H 0.810345 0.391956 0.337801 0.074 Uiso 1 1 calc R U . . .
C16B C 0.83829(14) 0.41962(17) 0.40389(8) 0.0529(6) Uani 1 1 d . . . . .
H16B H 0.813071 0.374973 0.413575 0.063 Uiso 1 1 calc R U . . .
C17B C 0.82242(13) 0.35631(14) 0.52281(8) 0.0463(5) Uani 1 1 d . . . . .
C18B C 0.87371(17) 0.3665(2) 0.56968(10) 0.0682(8) Uani 1 1 d . . . . .
H18G H 0.879240 0.313954 0.585276 0.102 Uiso 1 1 calc R U . . .
H18H H 0.921952 0.385781 0.566018 0.102 Uiso 1 1 calc R U . . .
H18I H 0.852325 0.406156 0.587321 0.102 Uiso 1 1 calc R U . . .
C19B C 0.74830(15) 0.33103(19) 0.53114(11) 0.0664(8) Uani 1 1 d . . . . .
H19G H 0.753238 0.279673 0.547885 0.100 Uiso 1 1 calc R U . . .
H19H H 0.729724 0.373308 0.548597 0.100 Uiso 1 1 calc R U . . .
H19I H 0.713870 0.323724 0.502341 0.100 Uiso 1 1 calc R U . . .
C20B C 0.8529(2) 0.28730(19) 0.49867(12) 0.0798(10) Uani 1 1 d . . . . .
H20G H 0.858256 0.238289 0.517428 0.120 Uiso 1 1 calc R U . . .
H20H H 0.819034 0.276139 0.470070 0.120 Uiso 1 1 calc R U . . .
H20I H 0.900890 0.303053 0.492970 0.120 Uiso 1 1 calc R U . . .
C21B C 0.64359(13) 0.52645(15) 0.55624(8) 0.0448(5) Uani 1 1 d . . . . .
C22B C 0.70209(14) 0.54581(16) 0.59160(8) 0.0501(6) Uani 1 1 d . . . . .
H22B H 0.731279 0.592382 0.589173 0.060 Uiso 1 1 calc R U . . .
C23B C 0.71831(15) 0.49867(18) 0.62997(8) 0.0573(7) Uani 1 1 d . . . . .
H23B H 0.758279 0.512898 0.653578 0.069 Uiso 1 1 calc R U . . .
C24B C 0.67621(16) 0.43066(19) 0.63392(9) 0.0628(7) Uani 1 1 d . . . . .
H24B H 0.687348 0.397580 0.660048 0.075 Uiso 1 1 calc R U . . .
C25B C 0.61790(16) 0.41143(18) 0.59952(9) 0.0601(7) Uani 1 1 d . . . . .
H25B H 0.588507 0.365139 0.602201 0.072 Uiso 1 1 calc R U . . .
C26B C 0.60177(13) 0.45866(17) 0.56126(8) 0.0513(6) Uani 1 1 d . . . . .
H26B H 0.561311 0.444446 0.537968 0.062 Uiso 1 1 calc R U . . .
C27B C 0.67244(13) 0.62937(15) 0.45079(8) 0.0474(6) Uani 1 1 d . . . . .
C28B C 0.59667(16) 0.62575(19) 0.41964(10) 0.0664(8) Uani 1 1 d . . . . .
H28G H 0.593576 0.667068 0.396098 0.100 Uiso 1 1 calc R U . . .
H28H H 0.589083 0.571661 0.405856 0.100 Uiso 1 1 calc R U . . .
H28I H 0.558767 0.636180 0.436975 0.100 Uiso 1 1 calc R U . . .
C29B C 0.68399(18) 0.71756(16) 0.46839(11) 0.0667(8) Uani 1 1 d . . . . .
H29G H 0.677203 0.755316 0.442939 0.100 Uiso 1 1 calc R U . . .
H29H H 0.648251 0.729983 0.486973 0.100 Uiso 1 1 calc R U . . .
H29I H 0.733855 0.723372 0.486441 0.100 Uiso 1 1 calc R U . . .
C30B C 0.73013(19) 0.6115(2) 0.42367(11) 0.0730(9) Uani 1 1 d . . . . .
H30G H 0.725538 0.650716 0.398965 0.110 Uiso 1 1 calc R U . . .
H30H H 0.779088 0.616131 0.443040 0.110 Uiso 1 1 calc R U . . .
H30I H 0.723132 0.556245 0.411447 0.110 Uiso 1 1 calc R U . . .
O31B O 0.62979(10) 0.39503(12) 0.42815(6) 0.0595(5) Uani 1 1 d . . . . .
C32B C 0.55643(17) 0.3957(2) 0.43509(11) 0.0741(9) Uani 1 1 d . . . . .
H32E H 0.545440 0.448430 0.448037 0.089 Uiso 1 1 calc R U . . .
H32F H 0.549263 0.351546 0.455886 0.089 Uiso 1 1 calc R U . . .
C33B C 0.5076(2) 0.3832(3) 0.38994(13) 0.0946(12) Uani 1 1 d . . . . .
H33E H 0.464419 0.349579 0.392397 0.114 Uiso 1 1 calc R U . . .
H33F H 0.490216 0.436000 0.376005 0.114 Uiso 1 1 calc R U . . .
C34B C 0.55340(18) 0.3413(3) 0.36374(12) 0.0904(11) Uani 1 1 d . . . . .
H34E H 0.548800 0.367427 0.333972 0.108 Uiso 1 1 calc R U . . .
H34F H 0.538383 0.283598 0.359201 0.108 Uiso 1 1 calc R U . . .
C35B C 0.63124(18) 0.3472(3) 0.38992(11) 0.0844(10) Uani 1 1 d . . . . .
H35C H 0.650823 0.292277 0.398957 0.101 Uiso 1 1 calc R U . . .
H35D H 0.662903 0.372898 0.371435 0.101 Uiso 1 1 calc R U . . .
O41B O 0.85589(10) 0.61626(12) 0.55811(6) 0.0613(5) Uani 1 1 d . . . . .
C42B C 0.8817(2) 0.6893(2) 0.54209(12) 0.0852(11) Uani 1 1 d . . . . .
H42G H 0.853056 0.736576 0.549136 0.102 Uiso 1 1 calc R U . . .
H42H H 0.877704 0.686779 0.509184 0.102 Uiso 1 1 calc R U . . .
C43B C 0.9592(2) 0.6962(3) 0.56545(15) 0.1032(13) Uani 1 1 d . . . . .
H43C H 0.991796 0.668798 0.548205 0.124 Uiso 1 1 calc R U . . .
H43D H 0.973955 0.754040 0.569833 0.124 Uiso 1 1 calc R U . . .
C44B C 0.9623(2) 0.6560(2) 0.60849(13) 0.0894(11) Uani 1 1 d . . . . .
H44G H 0.969510 0.696285 0.633180 0.107 Uiso 0.25(3) 1 calc R U P D 1
H44H H 1.003116 0.616184 0.614554 0.107 Uiso 0.25(3) 1 calc R U P D 1
H44I H 1.012268 0.635111 0.620953 0.107 Uiso 0.75(3) 1 calc R U P D 2
H44J H 0.947523 0.693495 0.630474 0.107 Uiso 0.75(3) 1 calc R U P D 2
C45B C 0.8897(14) 0.6136(16) 0.6043(7) 0.058(5) Uani 0.25(3) 1 d . U P D 1
H45E H 0.896930 0.556517 0.614715 0.070 Uiso 0.25(3) 1 calc R U P D 1
H45F H 0.858864 0.641801 0.622436 0.070 Uiso 0.25(3) 1 calc R U P D 1
C45' C 0.9100(6) 0.5895(7) 0.5972(4) 0.078(2) Uani 0.75(3) 1 d . U P D 2
H45G H 0.885917 0.577840 0.622672 0.094 Uiso 0.75(3) 1 calc R U P D 2
H45H H 0.935089 0.539504 0.590198 0.094 Uiso 0.75(3) 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O31 Li1 N1 133.8(2) . . ?
O31 Li1 N2 120.2(2) . . ?
N1 Li1 N2 105.99(18) . . ?
O31 Li1 Li2 171.1(2) . . ?
N1 Li1 Li2 53.48(14) . . ?
N2 Li1 Li2 52.77(13) . . ?
O41 Li2 N2 128.0(2) . . ?
O41 Li2 N1 122.4(2) . . ?
N2 Li2 N1 107.07(18) . . ?
O41 Li2 Li1 169.8(3) . . ?
N2 Li2 Li1 54.34(14) . . ?
N1 Li2 Li1 53.00(14) . . ?
O41 Li2 C1 96.67(17) . . ?
N2 Li2 C1 119.67(18) . . ?
N1 Li2 C1 33.56(10) . . ?
Li1 Li2 C1 75.24(15) . . ?
O41 Li2 C22 91.68(16) . . ?
N2 Li2 C22 77.94(15) . . ?
N1 Li2 C22 117.51(18) . . ?
Li1 Li2 C22 98.44(18) . . ?
C1 Li2 C22 146.63(17) . . ?
C1 N1 C17 113.77(18) . . ?
C1 N1 Li1 124.40(19) . . ?
C17 N1 Li1 116.47(18) . . ?
C1 N1 Li2 96.57(18) . . ?
C17 N1 Li2 124.53(18) . . ?
Li1 N1 Li2 73.52(16) . . ?
C2 N2 C27 112.29(18) . . ?
C2 N2 Li2 116.49(19) . . ?
C27 N2 Li2 120.12(19) . . ?
C2 N2 Li1 118.03(19) . . ?
C27 N2 Li1 111.63(18) . . ?
Li2 N2 Li1 72.88(16) . . ?
N1 C1 C11 117.60(19) . . ?
N1 C1 Li2 49.87(13) . . ?
C11 C1 Li2 128.38(18) . . ?
N1 C1 H1A 107.9 . . ?
C11 C1 H1A 107.9 . . ?
Li2 C1 H1A 58.1 . . ?
N1 C1 H1B 107.9 . . ?
C11 C1 H1B 107.9 . . ?
Li2 C1 H1B 123.7 . . ?
H1A C1 H1B 107.2 . . ?
N2 C2 C21 110.83(19) . . ?
N2 C2 H2A 109.5 . . ?
C21 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
C21 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C12 C11 C16 117.4(2) . . ?
C12 C11 C1 122.4(2) . . ?
C16 C11 C1 120.0(2) . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 121.4(3) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
N1 C17 C20 106.88(18) . . ?
N1 C17 C19 111.80(18) . . ?
C20 C17 C19 108.2(2) . . ?
N1 C17 C18 113.9(2) . . ?
C20 C17 C18 107.7(2) . . ?
C19 C17 C18 108.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.6(2) . . ?
C22 C21 C2 120.3(2) . . ?
C26 C21 C2 122.2(2) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 Li2 123.3(2) . . ?
C21 C22 Li2 86.21(16) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
Li2 C22 H22 60.4 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.5(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N2 C27 C29 107.0(2) . . ?
N2 C27 C30 112.9(2) . . ?
C29 C27 C30 109.4(3) . . ?
N2 C27 C28 114.1(2) . . ?
C29 C27 C28 106.0(3) . . ?
C30 C27 C28 107.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 O31 C35 109.3(2) . . ?
C32 O31 Li1 117.8(2) . . ?
C35 O31 Li1 132.60(19) . . ?
O31 C32 C33' 106.2(3) . . ?
O31 C32 C33 102.5(4) . . ?
O31 C32 H32G 111.3 . . ?
C33 C32 H32G 111.3 . . ?
O31 C32 H32H 111.3 . . ?
C33 C32 H32H 111.3 . . ?
H32G C32 H32H 109.2 . . ?
O31 C32 H32I 110.5 . . ?
C33' C32 H32I 110.5 . . ?
O31 C32 H32J 110.5 . . ?
C33' C32 H32J 110.5 . . ?
H32I C32 H32J 108.7 . . ?
C34 C33 C32 102.4(6) . . ?
C34 C33 H33A 111.3 . . ?
C32 C33 H33A 111.3 . . ?
C34 C33 H33B 111.3 . . ?
C32 C33 H33B 111.3 . . ?
H33A C33 H33B 109.2 . . ?
C34 C33' C32 104.4(4) . . ?
C34 C33' H33C 110.9 . . ?
C32 C33' H33C 110.9 . . ?
C34 C33' H33D 110.9 . . ?
C32 C33' H33D 110.9 . . ?
H33C C33' H33D 108.9 . . ?
C33 C34 C35 106.0(4) . . ?
C33' C34 C35 104.6(3) . . ?
C33 C34 H34G 110.5 . . ?
C35 C34 H34G 110.5 . . ?
C33 C34 H34H 110.5 . . ?
C35 C34 H34H 110.5 . . ?
H34G C34 H34H 108.7 . . ?
C33' C34 H34I 110.8 . . ?
C35 C34 H34I 110.8 . . ?
C33' C34 H34J 110.8 . . ?
C35 C34 H34J 110.8 . . ?
H34I C34 H34J 108.9 . . ?
O31 C35 C34 106.5(2) . . ?
O31 C35 H35A 110.4 . . ?
C34 C35 H35A 110.4 . . ?
O31 C35 H35B 110.4 . . ?
C34 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C42 O41 C45 107.98(19) . . ?
C42 O41 Li2 126.68(18) . . ?
C45 O41 Li2 125.30(18) . . ?
O41 C42 C43 108.2(2) . . ?
O41 C42 H42A 110.1 . . ?
C43 C42 H42A 110.1 . . ?
O41 C42 H42B 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.4 . . ?
C44 C43 C42 103.1(3) . . ?
C44 C43 H43A 111.1 . . ?
C42 C43 H43A 111.1 . . ?
C44 C43 H43B 111.1 . . ?
C42 C43 H43B 111.1 . . ?
H43A C43 H43B 109.1 . . ?
C43 C44 C45 105.4(3) . . ?
C43 C44 H44A 110.7 . . ?
C45 C44 H44A 110.7 . . ?
C43 C44 H44B 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O41 C45 C44 105.8(2) . . ?
O41 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
O41 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
O31A Li1A N1A 132.2(2) . . ?
O31A Li1A N2A 121.6(2) . . ?
N1A Li1A N2A 105.99(18) . . ?
O31A Li1A Li2A 174.0(2) . . ?
N1A Li1A Li2A 53.44(14) . . ?
N2A Li1A Li2A 53.14(14) . . ?
O41A Li2A N2A 126.9(2) . . ?
O41A Li2A N1A 124.0(2) . . ?
N2A Li2A N1A 107.13(19) . . ?
O41A Li2A Li1A 174.2(2) . . ?
N2A Li2A Li1A 54.32(14) . . ?
N1A Li2A Li1A 53.41(14) . . ?
O41A Li2A C1A 99.37(17) . . ?
N2A Li2A C1A 118.96(18) . . ?
N1A Li2A C1A 33.41(9) . . ?
Li1A Li2A C1A 76.05(15) . . ?
C1A N1A C17A 113.10(17) . . ?
C1A N1A Li1A 126.00(18) . . ?
C17A N1A Li1A 115.86(17) . . ?
C1A N1A Li2A 97.28(17) . . ?
C17A N1A Li2A 124.05(18) . . ?
Li1A N1A Li2A 73.16(16) . . ?
C2A N2A C27A 111.99(19) . . ?
C2A N2A Li2A 114.7(2) . . ?
C27A N2A Li2A 120.0(2) . . ?
C2A N2A Li1A 119.7(2) . . ?
C27A N2A Li1A 112.96(19) . . ?
Li2A N2A Li1A 72.54(16) . . ?
N1A C1A C11A 118.74(18) . . ?
N1A C1A Li2A 49.31(13) . . ?
C11A C1A Li2A 140.57(18) . . ?
N1A C1A H1A1 107.6 . . ?
C11A C1A H1A1 107.6 . . ?
Li2A C1A H1A1 59.2 . . ?
N1A C1A H1A2 107.6 . . ?
C11A C1A H1A2 107.6 . . ?
Li2A C1A H1A2 111.8 . . ?
H1A1 C1A H1A2 107.1 . . ?
N2A C2A C21A 111.6(2) . . ?
N2A C2A H2A1 109.3 . . ?
C21A C2A H2A1 109.3 . . ?
N2A C2A H2A2 109.3 . . ?
C21A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 108.0 . . ?
C12A C11A C16A 117.0(2) . . ?
C12A C11A C1A 122.1(2) . . ?
C16A C11A C1A 120.6(2) . . ?
C11A C12A C13A 122.0(2) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C14A C13A C12A 119.9(3) . . ?
C14A C13A H13A 120.1 . . ?
C12A C13A H13A 120.1 . . ?
C15A C14A C13A 119.2(2) . . ?
C15A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C14A C15A C16A 120.6(2) . . ?
C14A C15A H15A 119.7 . . ?
C16A C15A H15A 119.7 . . ?
C11A C16A C15A 121.3(2) . . ?
C11A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
N1A C17A C18A 106.99(19) . . ?
N1A C17A C19A 113.39(19) . . ?
C18A C17A C19A 108.1(2) . . ?
N1A C17A C20A 111.68(19) . . ?
C18A C17A C20A 108.0(2) . . ?
C19A C17A C20A 108.5(2) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C22A C21A C26A 117.7(3) . . ?
C22A C21A C2A 120.5(3) . . ?
C26A C21A C2A 121.9(3) . . ?
C23A C22A C21A 121.5(4) . . ?
C23A C22A H22A 119.2 . . ?
C21A C22A H22A 119.2 . . ?
C24A C23A C22A 120.9(4) . . ?
C24A C23A H23A 119.6 . . ?
C22A C23A H23A 119.6 . . ?
C23A C24A C25A 120.0(4) . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A C26A 119.7(4) . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A H25A 120.1 . . ?
C21A C26A C25A 120.2(4) . . ?
C21A C26A H26A 119.9 . . ?
C25A C26A H26A 119.9 . . ?
N2A C27A C28A 108.1(2) . . ?
N2A C27A C29A 113.1(3) . . ?
C28A C27A C29A 106.7(3) . . ?
N2A C27A C30A 113.6(3) . . ?
C28A C27A C30A 107.2(3) . . ?
C29A C27A C30A 107.7(4) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C35A O31A C32' 104.1(5) . . ?
C35A O31A C32A 107.4(3) . . ?
C35A O31A Li1A 131.8(2) . . ?
C32' O31A Li1A 121.0(4) . . ?
C32A O31A Li1A 119.3(3) . . ?
C33A C32A O31A 104.2(4) . . ?
C33A C32A H32A 110.9 . . ?
O31A C32A H32A 110.9 . . ?
C33A C32A H32B 110.9 . . ?
O31A C32A H32B 110.9 . . ?
H32A C32A H32B 108.9 . . ?
O31A C32' C33A 104.9(7) . . ?
O31A C32' H32C 110.8 . . ?
C33A C32' H32C 110.8 . . ?
O31A C32' H32D 110.8 . . ?
C33A C32' H32D 110.8 . . ?
H32C C32' H32D 108.8 . . ?
C34A C33A C32A 109.4(5) . . ?
C32' C33A C34' 105.6(7) . . ?
C34A C33A H33G 109.8 . . ?
C32A C33A H33G 109.8 . . ?
C34A C33A H33H 109.8 . . ?
C32A C33A H33H 109.8 . . ?
H33G C33A H33H 108.2 . . ?
C32' C33A H33I 110.6 . . ?
C34' C33A H33I 110.6 . . ?
C32' C33A H33J 110.6 . . ?
C34' C33A H33J 110.6 . . ?
H33I C33A H33J 108.7 . . ?
C33A C34A C35A 106.2(8) . . ?
C33A C34A H34A 110.5 . . ?
C35A C34A H34A 110.5 . . ?
C33A C34A H34B 110.5 . . ?
C35A C34A H34B 110.5 . . ?
H34A C34A H34B 108.7 . . ?
C35A C34' C33A 100.9(8) . . ?
C35A C34' H34C 111.6 . . ?
C33A C34' H34C 111.6 . . ?
C35A C34' H34D 111.6 . . ?
C33A C34' H34D 111.6 . . ?
H34C C34' H34D 109.4 . . ?
O31A C35A C34' 109.5(7) . . ?
O31A C35A C34A 108.4(5) . . ?
O31A C35A H35G 110.0 . . ?
C34A C35A H35G 110.0 . . ?
O31A C35A H35H 110.0 . . ?
C34A C35A H35H 110.0 . . ?
H35G C35A H35H 108.4 . . ?
O31A C35A H35I 109.8 . . ?
C34' C35A H35I 109.8 . . ?
O31A C35A H35J 109.8 . . ?
C34' C35A H35J 109.8 . . ?
H35I C35A H35J 108.2 . . ?
C45A O41A C42A 99.9(3) . . ?
C45A O41A C42' 108.5(3) . . ?
C45A O41A Li2A 129.7(2) . . ?
C42A O41A Li2A 128.0(3) . . ?
C42' O41A Li2A 118.9(3) . . ?
O41A C42A C43A 104.5(5) . . ?
O41A C42A H42C 110.8 . . ?
C43A C42A H42C 110.8 . . ?
O41A C42A H42D 110.8 . . ?
C43A C42A H42D 110.8 . . ?
H42C C42A H42D 108.9 . . ?
C43A C42' O41A 104.2(5) . . ?
C43A C42' H42E 110.9 . . ?
O41A C42' H42E 110.9 . . ?
C43A C42' H42F 110.9 . . ?
O41A C42' H42F 110.9 . . ?
H42E C42' H42F 108.9 . . ?
C42' C43A C44A 108.2(4) . . ?
C44A C43A C42A 104.1(4) . . ?
C44A C43A H43G 110.9 . . ?
C42A C43A H43G 110.9 . . ?
C44A C43A H43H 110.9 . . ?
C42A C43A H43H 110.9 . . ?
H43G C43A H43H 109.0 . . ?
C42' C43A H43I 110.1 . . ?
C44A C43A H43I 110.1 . . ?
C42' C43A H43J 110.1 . . ?
C44A C43A H43J 110.1 . . ?
H43I C43A H43J 108.4 . . ?
C43A C44A C45A 103.7(3) . . ?
C43A C44A H44C 111.0 . . ?
C45A C44A H44C 111.0 . . ?
C43A C44A H44D 111.0 . . ?
C45A C44A H44D 111.0 . . ?
H44C C44A H44D 109.0 . . ?
O41A C45A C44A 105.6(2) . . ?
O41A C45A H45C 110.6 . . ?
C44A C45A H45C 110.6 . . ?
O41A C45A H45D 110.6 . . ?
C44A C45A H45D 110.6 . . ?
H45C C45A H45D 108.7 . . ?
O31B Li1B N1B 134.3(2) . . ?
O31B Li1B N2B 117.3(2) . . ?
N1B Li1B N2B 108.2(2) . . ?
O31B Li1B Li2B 167.5(3) . . ?
N1B Li1B Li2B 54.60(15) . . ?
N2B Li1B Li2B 53.88(14) . . ?
O41B Li2B N2B 126.9(2) . . ?
O41B Li2B N1B 122.5(2) . . ?
N2B Li2B N1B 106.6(2) . . ?
O41B Li2B Li1B 166.5(3) . . ?
N2B Li2B Li1B 53.78(15) . . ?
N1B Li2B Li1B 53.06(15) . . ?
O41B Li2B C1B 94.68(17) . . ?
N2B Li2B C1B 120.7(2) . . ?
N1B Li2B C1B 33.30(10) . . ?
Li1B Li2B C1B 76.17(16) . . ?
C17B N1B C1B 113.32(19) . . ?
C17B N1B Li1B 115.10(19) . . ?
C1B N1B Li1B 127.19(19) . . ?
C17B N1B Li2B 124.03(19) . . ?
C1B N1B Li2B 96.98(19) . . ?
Li1B N1B Li2B 72.34(17) . . ?
C2B N2B C27B 111.70(18) . . ?
C2B N2B Li1B 121.26(19) . . ?
C27B N2B Li1B 112.29(18) . . ?
C2B N2B Li2B 113.42(19) . . ?
C27B N2B Li2B 121.13(19) . . ?
Li1B N2B Li2B 72.34(17) . . ?
N1B C1B C11B 116.5(2) . . ?
N1B C1B Li2B 49.73(14) . . ?
C11B C1B Li2B 120.12(19) . . ?
N1B C1B H1B1 108.2 . . ?
C11B C1B H1B1 108.2 . . ?
Li2B C1B H1B1 131.7 . . ?
N1B C1B H1B2 108.2 . . ?
C11B C1B H1B2 108.2 . . ?
Li2B C1B H1B2 59.8 . . ?
H1B1 C1B H1B2 107.3 . . ?
N2B C2B C21B 111.56(19) . . ?
N2B C2B H2B1 109.3 . . ?
C21B C2B H2B1 109.3 . . ?
N2B C2B H2B2 109.3 . . ?
C21B C2B H2B2 109.3 . . ?
H2B1 C2B H2B2 108.0 . . ?
C16B C11B C12B 117.8(2) . . ?
C16B C11B C1B 122.0(2) . . ?
C12B C11B C1B 120.3(2) . . ?
C11B C12B C13B 121.0(3) . . ?
C11B C12B H12B 119.5 . . ?
C13B C12B H12B 119.5 . . ?
C14B C13B C12B 119.8(3) . . ?
C14B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C15B C14B C13B 119.7(3) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 120.6(3) . . ?
C14B C15B H15B 119.7 . . ?
C16B C15B H15B 119.7 . . ?
C15B C16B C11B 121.1(3) . . ?
C15B C16B H16B 119.5 . . ?
C11B C16B H16B 119.5 . . ?
N1B C17B C19B 107.27(19) . . ?
N1B C17B C20B 114.3(2) . . ?
C19B C17B C20B 108.7(2) . . ?
N1B C17B C18B 112.0(2) . . ?
C19B C17B C18B 106.5(2) . . ?
C20B C17B C18B 107.7(2) . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C17B C20B H20G 109.5 . . ?
C17B C20B H20H 109.5 . . ?
H20G C20B H20H 109.5 . . ?
C17B C20B H20I 109.5 . . ?
H20G C20B H20I 109.5 . . ?
H20H C20B H20I 109.5 . . ?
C26B C21B C22B 117.6(2) . . ?
C26B C21B C2B 122.0(2) . . ?
C22B C21B C2B 120.4(2) . . ?
C23B C22B C21B 121.4(2) . . ?
C23B C22B H22B 119.3 . . ?
C21B C22B H22B 119.3 . . ?
C22B C23B C24B 119.8(2) . . ?
C22B C23B H23B 120.1 . . ?
C24B C23B H23B 120.1 . . ?
C25B C24B C23B 119.3(3) . . ?
C25B C24B H24B 120.4 . . ?
C23B C24B H24B 120.4 . . ?
C24B C25B C26B 120.8(3) . . ?
C24B C25B H25B 119.6 . . ?
C26B C25B H25B 119.6 . . ?
C25B C26B C21B 121.1(2) . . ?
C25B C26B H26B 119.5 . . ?
C21B C26B H26B 119.5 . . ?
N2B C27B C30B 107.19(19) . . ?
N2B C27B C28B 113.0(2) . . ?
C30B C27B C28B 108.8(2) . . ?
N2B C27B C29B 112.6(2) . . ?
C30B C27B C29B 107.9(2) . . ?
C28B C27B C29B 107.2(2) . . ?
C27B C28B H28G 109.5 . . ?
C27B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C27B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C27B C29B H29G 109.5 . . ?
C27B C29B H29H 109.5 . . ?
H29G C29B H29H 109.5 . . ?
C27B C29B H29I 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C27B C30B H30G 109.5 . . ?
C27B C30B H30H 109.5 . . ?
H30G C30B H30H 109.5 . . ?
C27B C30B H30I 109.5 . . ?
H30G C30B H30I 109.5 . . ?
H30H C30B H30I 109.5 . . ?
C35B O31B C32B 108.1(2) . . ?
C35B O31B Li1B 130.6(2) . . ?
C32B O31B Li1B 121.3(2) . . ?
O31B C32B C33B 106.3(3) . . ?
O31B C32B H32E 110.5 . . ?
C33B C32B H32E 110.5 . . ?
O31B C32B H32F 110.5 . . ?
C33B C32B H32F 110.5 . . ?
H32E C32B H32F 108.7 . . ?
C34B C33B C32B 104.8(3) . . ?
C34B C33B H33E 110.8 . . ?
C32B C33B H33E 110.8 . . ?
C34B C33B H33F 110.8 . . ?
C32B C33B H33F 110.8 . . ?
H33E C33B H33F 108.9 . . ?
C33B C34B C35B 106.8(3) . . ?
C33B C34B H34E 110.4 . . ?
C35B C34B H34E 110.4 . . ?
C33B C34B H34F 110.4 . . ?
C35B C34B H34F 110.4 . . ?
H34E C34B H34F 108.6 . . ?
O31B C35B C34B 107.0(3) . . ?
O31B C35B H35C 110.3 . . ?
C34B C35B H35C 110.3 . . ?
O31B C35B H35D 110.3 . . ?
C34B C35B H35D 110.3 . . ?
H35C C35B H35D 108.6 . . ?
C42B O41B C45B 104.8(9) . . ?
C42B O41B C45' 108.1(3) . . ?
C42B O41B Li2B 126.4(2) . . ?
C45B O41B Li2B 128.7(9) . . ?
C45' O41B Li2B 121.8(4) . . ?
O41B C42B C43B 105.5(3) . . ?
O41B C42B H42G 110.6 . . ?
C43B C42B H42G 110.6 . . ?
O41B C42B H42H 110.6 . . ?
C43B C42B H42H 110.6 . . ?
H42G C42B H42H 108.8 . . ?
C44B C43B C42B 104.6(3) . . ?
C44B C43B H43C 110.8 . . ?
C42B C43B H43C 110.8 . . ?
C44B C43B H43D 110.8 . . ?
C42B C43B H43D 110.8 . . ?
H43C C43B H43D 108.9 . . ?
C45' C44B C43B 103.2(4) . . ?
C43B C44B C45B 105.4(8) . . ?
C43B C44B H44G 110.7 . . ?
C45B C44B H44G 110.7 . . ?
C43B C44B H44H 110.7 . . ?
C45B C44B H44H 110.7 . . ?
H44G C44B H44H 108.8 . . ?
C45' C44B H44I 111.1 . . ?
C43B C44B H44I 111.1 . . ?
C45' C44B H44J 111.1 . . ?
C43B C44B H44J 111.1 . . ?
H44I C44B H44J 109.1 . . ?
O41B C45B C44B 106.0(14) . . ?
O41B C45B H45E 110.5 . . ?
C44B C45B H45E 110.5 . . ?
O41B C45B H45F 110.5 . . ?
C44B C45B H45F 110.5 . . ?
H45E C45B H45F 108.7 . . ?
C44B C45' O41B 106.3(5) . . ?
C44B C45' H45G 110.5 . . ?
O41B C45' H45G 110.5 . . ?
C44B C45' H45H 110.5 . . ?
O41B C45' H45H 110.5 . . ?
H45G C45' H45H 108.7 . . ?
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 O31 1.995(4) . ?
Li1 N1 2.000(4) . ?
Li1 N2 2.041(4) . ?
Li1 Li2 2.401(5) . ?
Li2 O41 1.971(4) . ?
Li2 N2 2.000(4) . ?
Li2 N1 2.012(4) . ?
Li2 C1 2.615(5) . ?
Li2 C22 2.777(5) . ?
N1 C1 1.455(3) . ?
N1 C17 1.469(3) . ?
N2 C2 1.451(3) . ?
N2 C27 1.470(3) . ?
C1 C11 1.525(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C21 1.510(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C11 C12 1.384(3) . ?
C11 C16 1.388(3) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.526(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.539(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.382(3) . ?
C21 C26 1.391(3) . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C29 1.521(4) . ?
C27 C30 1.524(4) . ?
C27 C28 1.534(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O31 C32 1.430(3) . ?
O31 C35 1.431(3) . ?
C32 C33' 1.504(6) . ?
C32 C33 1.556(9) . ?
C32 H32G 0.9900 . ?
C32 H32H 0.9900 . ?
C32 H32I 0.9900 . ?
C32 H32J 0.9900 . ?
C33 C34 1.445(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33' C34 1.456(7) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34 C35 1.497(4) . ?
C34 H34G 0.9900 . ?
C34 H34H 0.9900 . ?
C34 H34I 0.9900 . ?
C34 H34J 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O41 C42 1.432(3) . ?
O41 C45 1.440(3) . ?
C42 C43 1.479(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.467(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.477(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
Li1A O31A 1.992(4) . ?
Li1A N1A 2.003(4) . ?
Li1A N2A 2.033(4) . ?
Li1A Li2A 2.387(5) . ?
Li2A O41A 1.948(4) . ?
Li2A N2A 2.003(4) . ?
Li2A N1A 2.004(4) . ?
Li2A C1A 2.621(4) . ?
N1A C1A 1.455(3) . ?
N1A C17A 1.473(3) . ?
N2A C2A 1.453(3) . ?
N2A C27A 1.470(3) . ?
C1A C11A 1.530(3) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C21A 1.496(4) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C11A C12A 1.381(3) . ?
C11A C16A 1.388(3) . ?
C12A C13A 1.386(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.380(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.368(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.389(4) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.529(3) . ?
C17A C19A 1.533(3) . ?
C17A C20A 1.536(4) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A C22A 1.374(4) . ?
C21A C26A 1.386(4) . ?
C22A C23A 1.369(5) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.338(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.374(7) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.395(6) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.506(4) . ?
C27A C29A 1.517(5) . ?
C27A C30A 1.526(5) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
O31A C35A 1.404(3) . ?
O31A C32' 1.437(10) . ?
O31A C32A 1.481(6) . ?
C32A C33A 1.442(7) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C32' C33A 1.472(12) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33A C34A 1.438(13) . ?
C33A C34' 1.569(16) . ?
C33A H33G 0.9900 . ?
C33A H33H 0.9900 . ?
C33A H33I 0.9900 . ?
C33A H33J 0.9900 . ?
C34A C35A 1.453(11) . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C34' C35A 1.426(14) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35A H35G 0.9900 . ?
C35A H35H 0.9900 . ?
C35A H35I 0.9900 . ?
C35A H35J 0.9900 . ?
O41A C45A 1.436(3) . ?
O41A C42A 1.435(6) . ?
O41A C42' 1.520(7) . ?
C42A C43A 1.476(8) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42' C43A 1.396(8) . ?
C42' H42E 0.9900 . ?
C42' H42F 0.9900 . ?
C43A C44A 1.476(5) . ?
C43A H43G 0.9900 . ?
C43A H43H 0.9900 . ?
C43A H43I 0.9900 . ?
C43A H43J 0.9900 . ?
C44A C45A 1.502(4) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
Li1B O31B 1.970(4) . ?
Li1B N1B 2.003(4) . ?
Li1B N2B 2.021(4) . ?
Li1B Li2B 2.388(6) . ?
Li2B O41B 1.984(4) . ?
Li2B N2B 2.024(4) . ?
Li2B N1B 2.042(5) . ?
Li2B C1B 2.657(5) . ?
N1B C17B 1.468(3) . ?
N1B C1B 1.470(3) . ?
N2B C2B 1.460(3) . ?
N2B C27B 1.472(3) . ?
C1B C11B 1.512(3) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C21B 1.508(3) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C11B C16B 1.386(4) . ?
C11B C12B 1.392(4) . ?
C12B C13B 1.393(4) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.374(4) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.373(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.376(4) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C17B C19B 1.512(4) . ?
C17B C20B 1.523(4) . ?
C17B C18B 1.552(4) . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B H20G 0.9800 . ?
C20B H20H 0.9800 . ?
C20B H20I 0.9800 . ?
C21B C26B 1.385(4) . ?
C21B C22B 1.400(3) . ?
C22B C23B 1.381(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.384(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.379(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.380(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C30B 1.513(4) . ?
C27B C28B 1.528(4) . ?
C27B C29B 1.544(4) . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C29B H29G 0.9800 . ?
C29B H29H 0.9800 . ?
C29B H29I 0.9800 . ?
C30B H30G 0.9800 . ?
C30B H30H 0.9800 . ?
C30B H30I 0.9800 . ?
O31B C35B 1.409(3) . ?
O31B C32B 1.424(4) . ?
C32B C33B 1.497(5) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C33B C34B 1.456(5) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B C35B 1.504(5) . ?
C34B H34E 0.9900 . ?
C34B H34F 0.9900 . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
O41B C42B 1.417(4) . ?
O41B C45B 1.42(2) . ?
O41B C45' 1.459(8) . ?
C42B C43B 1.473(5) . ?
C42B H42G 0.9900 . ?
C42B H42H 0.9900 . ?
C43B C44B 1.458(5) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B C45' 1.456(8) . ?
C44B C45B 1.50(2) . ?
C44B H44G 0.9900 . ?
C44B H44H 0.9900 . ?
C44B H44I 0.9900 . ?
C44B H44J 0.9900 . ?
C45B H45E 0.9900 . ?
C45B H45F 0.9900 . ?
C45' H45G 0.9900 . ?
C45' H45H 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
C17 N1 C1 C11 -109.2(2) . . . . ?
Li1 N1 C1 C11 43.9(3) . . . . ?
Li2 N1 C1 C11 118.4(2) . . . . ?
C17 N1 C1 Li2 132.4(2) . . . . ?
Li1 N1 C1 Li2 -74.5(2) . . . . ?
C27 N2 C2 C21 174.2(2) . . . . ?
Li2 N2 C2 C21 30.1(3) . . . . ?
Li1 N2 C2 C21 -53.8(3) . . . . ?
N1 C1 C11 C12 8.4(3) . . . . ?
Li2 C1 C11 C12 67.5(3) . . . . ?
N1 C1 C11 C16 -168.1(2) . . . . ?
Li2 C1 C11 C16 -109.0(3) . . . . ?
C16 C11 C12 C13 2.0(4) . . . . ?
C1 C11 C12 C13 -174.6(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 0.3(5) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
C1 C11 C16 C15 175.0(3) . . . . ?
C1 N1 C17 C20 167.2(2) . . . . ?
Li1 N1 C17 C20 11.8(3) . . . . ?
Li2 N1 C17 C20 -75.8(3) . . . . ?
C1 N1 C17 C19 -74.6(2) . . . . ?
Li1 N1 C17 C19 130.0(2) . . . . ?
Li2 N1 C17 C19 42.4(3) . . . . ?
C1 N1 C17 C18 48.3(3) . . . . ?
Li1 N1 C17 C18 -107.0(2) . . . . ?
Li2 N1 C17 C18 165.4(2) . . . . ?
N2 C2 C21 C22 -66.6(3) . . . . ?
N2 C2 C21 C26 113.2(3) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
C2 C21 C22 C23 178.4(2) . . . . ?
C26 C21 C22 Li2 -128.6(2) . . . . ?
C2 C21 C22 Li2 51.2(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
Li2 C22 C23 C24 109.4(3) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
C24 C25 C26 C21 1.5(4) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C2 C21 C26 C25 -179.8(2) . . . . ?
C2 N2 C27 C29 -171.6(3) . . . . ?
Li2 N2 C27 C29 -28.9(3) . . . . ?
Li1 N2 C27 C29 53.2(3) . . . . ?
C2 N2 C27 C30 67.9(3) . . . . ?
Li2 N2 C27 C30 -149.4(3) . . . . ?
Li1 N2 C27 C30 -67.2(3) . . . . ?
C2 N2 C27 C28 -54.7(3) . . . . ?
Li2 N2 C27 C28 88.0(3) . . . . ?
Li1 N2 C27 C28 170.2(2) . . . . ?
C35 O31 C32 C33' -9.8(5) . . . . ?
Li1 O31 C32 C33' 176.2(5) . . . . ?
C35 O31 C32 C33 27.9(6) . . . . ?
Li1 O31 C32 C33 -146.2(6) . . . . ?
O31 C32 C33 C34 -36.4(9) . . . . ?
O31 C32 C33' C34 25.2(7) . . . . ?
C32 C33 C34 C35 31.2(9) . . . . ?
C32 C33' C34 C35 -30.2(7) . . . . ?
C32 O31 C35 C34 -9.1(4) . . . . ?
Li1 O31 C35 C34 163.7(3) . . . . ?
C33 C34 C35 O31 -15.3(8) . . . . ?
C33' C34 C35 O31 24.9(5) . . . . ?
C45 O41 C42 C43 6.0(4) . . . . ?
Li2 O41 C42 C43 -176.1(3) . . . . ?
O41 C42 C43 C44 -23.0(4) . . . . ?
C42 C43 C44 C45 30.9(4) . . . . ?
C42 O41 C45 C44 13.5(4) . . . . ?
Li2 O41 C45 C44 -164.4(3) . . . . ?
C43 C44 C45 O41 -28.0(4) . . . . ?
C17A N1A C1A C11A -94.4(2) . . . . ?
Li1A N1A C1A C11A 59.2(3) . . . . ?
Li2A N1A C1A C11A 133.7(2) . . . . ?
C17A N1A C1A Li2A 131.9(2) . . . . ?
Li1A N1A C1A Li2A -74.4(2) . . . . ?
C27A N2A C2A C21A 178.8(2) . . . . ?
Li2A N2A C2A C21A 37.7(3) . . . . ?
Li1A N2A C2A C21A -45.5(3) . . . . ?
N1A C1A C11A C12A -23.9(3) . . . . ?
Li2A C1A C11A C12A 35.9(4) . . . . ?
N1A C1A C11A C16A 161.1(2) . . . . ?
Li2A C1A C11A C16A -139.1(3) . . . . ?
C16A C11A C12A C13A 0.7(4) . . . . ?
C1A C11A C12A C13A -174.4(2) . . . . ?
C11A C12A C13A C14A -1.2(4) . . . . ?
C12A C13A C14A C15A 0.6(4) . . . . ?
C13A C14A C15A C16A 0.4(4) . . . . ?
C12A C11A C16A C15A 0.3(4) . . . . ?
C1A C11A C16A C15A 175.5(2) . . . . ?
C14A C15A C16A C11A -0.9(4) . . . . ?
C1A N1A C17A C18A 167.83(19) . . . . ?
Li1A N1A C17A C18A 11.4(3) . . . . ?
Li2A N1A C17A C18A -75.1(3) . . . . ?
C1A N1A C17A C19A 48.7(3) . . . . ?
Li1A N1A C17A C19A -107.7(2) . . . . ?
Li2A N1A C17A C19A 165.8(2) . . . . ?
C1A N1A C17A C20A -74.2(2) . . . . ?
Li1A N1A C17A C20A 129.4(2) . . . . ?
Li2A N1A C17A C20A 42.9(3) . . . . ?
N2A C2A C21A C22A -75.9(3) . . . . ?
N2A C2A C21A C26A 104.8(3) . . . . ?
C26A C21A C22A C23A -0.9(4) . . . . ?
C2A C21A C22A C23A 179.8(3) . . . . ?
C21A C22A C23A C24A 0.6(5) . . . . ?
C22A C23A C24A C25A 1.3(6) . . . . ?
C23A C24A C25A C26A -2.7(6) . . . . ?
C22A C21A C26A C25A -0.6(4) . . . . ?
C2A C21A C26A C25A 178.7(2) . . . . ?
C24A C25A C26A C21A 2.4(5) . . . . ?
C2A N2A C27A C28A -179.4(3) . . . . ?
Li2A N2A C27A C28A -40.6(3) . . . . ?
Li1A N2A C27A C28A 41.8(3) . . . . ?
C2A N2A C27A C29A 62.7(4) . . . . ?
Li2A N2A C27A C29A -158.5(3) . . . . ?
Li1A N2A C27A C29A -76.1(4) . . . . ?
C2A N2A C27A C30A -60.5(4) . . . . ?
Li2A N2A C27A C30A 78.3(4) . . . . ?
Li1A N2A C27A C30A 160.7(3) . . . . ?
C35A O31A C32A C33A 21.4(7) . . . . ?
Li1A O31A C32A C33A -170.8(4) . . . . ?
C35A O31A C32' C33A -34.7(14) . . . . ?
Li1A O31A C32' C33A 163.2(7) . . . . ?
O31A C32A C33A C34A -16.3(8) . . . . ?
O31A C32' C33A C34' 17.8(14) . . . . ?
C32A C33A C34A C35A 5.5(11) . . . . ?
C32' C33A C34' C35A 5.1(11) . . . . ?
C32' O31A C35A C34' 40.6(13) . . . . ?
Li1A O31A C35A C34' -160.2(6) . . . . ?
C32A O31A C35A C34A -18.6(10) . . . . ?
Li1A O31A C35A C34A 175.7(7) . . . . ?
C33A C34' C35A O31A -27.6(9) . . . . ?
C33A C34A C35A O31A 8.4(12) . . . . ?
C45A O41A C42A C43A -46.7(7) . . . . ?
Li2A O41A C42A C43A 149.6(4) . . . . ?
C45A O41A C42' C43A 13.6(10) . . . . ?
Li2A O41A C42' C43A 176.4(5) . . . . ?
O41A C42' C43A C44A -28.2(10) . . . . ?
O41A C42A C43A C44A 33.3(8) . . . . ?
C42' C43A C44A C45A 32.2(7) . . . . ?
C42A C43A C44A C45A -6.6(6) . . . . ?
C42A O41A C45A C44A 42.3(6) . . . . ?
C42' O41A C45A C44A 5.9(6) . . . . ?
Li2A O41A C45A C44A -154.4(3) . . . . ?
C43A C44A C45A O41A -22.2(4) . . . . ?
C17B N1B C1B C11B 119.9(2) . . . . ?
Li1B N1B C1B C11B -35.1(4) . . . . ?
Li2B N1B C1B C11B -108.2(2) . . . . ?
C17B N1B C1B Li2B -131.8(2) . . . . ?
Li1B N1B C1B Li2B 73.1(2) . . . . ?
C27B N2B C2B C21B -170.9(2) . . . . ?
Li1B N2B C2B C21B 53.1(3) . . . . ?
Li2B N2B C2B C21B -29.8(3) . . . . ?
N1B C1B C11B C16B -36.4(3) . . . . ?
Li2B C1B C11B C16B -93.3(3) . . . . ?
N1B C1B C11B C12B 143.2(2) . . . . ?
Li2B C1B C11B C12B 86.3(3) . . . . ?
C16B C11B C12B C13B 1.5(4) . . . . ?
C1B C11B C12B C13B -178.2(2) . . . . ?
C11B C12B C13B C14B -1.4(4) . . . . ?
C12B C13B C14B C15B 0.0(4) . . . . ?
C13B C14B C15B C16B 1.4(4) . . . . ?
C14B C15B C16B C11B -1.4(4) . . . . ?
C12B C11B C16B C15B -0.1(4) . . . . ?
C1B C11B C16B C15B 179.5(2) . . . . ?
C1B N1B C17B C19B -177.0(2) . . . . ?
Li1B N1B C17B C19B -18.7(3) . . . . ?
Li2B N1B C17B C19B 66.3(3) . . . . ?
C1B N1B C17B C20B -56.4(3) . . . . ?
Li1B N1B C17B C20B 101.9(3) . . . . ?
Li2B N1B C17B C20B -173.2(2) . . . . ?
C1B N1B C17B C18B 66.5(3) . . . . ?
Li1B N1B C17B C18B -135.2(2) . . . . ?
Li2B N1B C17B C18B -50.3(3) . . . . ?
N2B C2B C21B C26B -108.8(3) . . . . ?
N2B C2B C21B C22B 72.2(3) . . . . ?
C26B C21B C22B C23B 0.8(4) . . . . ?
C2B C21B C22B C23B 179.8(2) . . . . ?
C21B C22B C23B C24B 0.0(4) . . . . ?
C22B C23B C24B C25B -0.7(4) . . . . ?
C23B C24B C25B C26B 0.7(4) . . . . ?
C24B C25B C26B C21B 0.1(4) . . . . ?
C22B C21B C26B C25B -0.8(4) . . . . ?
C2B C21B C26B C25B -179.8(2) . . . . ?
C2B N2B C27B C30B -178.0(2) . . . . ?
Li1B N2B C27B C30B -38.0(3) . . . . ?
Li2B N2B C27B C30B 44.2(3) . . . . ?
C2B N2B C27B C28B -58.2(3) . . . . ?
Li1B N2B C27B C28B 81.9(3) . . . . ?
Li2B N2B C27B C28B 164.1(2) . . . . ?
C2B N2B C27B C29B 63.5(3) . . . . ?
Li1B N2B C27B C29B -156.5(2) . . . . ?
Li2B N2B C27B C29B -74.3(3) . . . . ?
C35B O31B C32B C33B -27.4(4) . . . . ?
Li1B O31B C32B C33B 150.4(3) . . . . ?
O31B C32B C33B C34B 24.3(4) . . . . ?
C32B C33B C34B C35B -12.6(5) . . . . ?
C32B O31B C35B C34B 19.2(4) . . . . ?
Li1B O31B C35B C34B -158.2(3) . . . . ?
C33B C34B C35B O31B -3.5(5) . . . . ?
C45B O41B C42B C43B 38.1(14) . . . . ?
C45' O41B C42B C43B 12.6(8) . . . . ?
Li2B O41B C42B C43B -145.9(3) . . . . ?
O41B C42B C43B C44B -30.0(5) . . . . ?
C42B C43B C44B C45' 35.4(8) . . . . ?
C42B C43B C44B C45B 10.7(14) . . . . ?
C42B O41B C45B C44B -31(2) . . . . ?
Li2B O41B C45B C44B 153.3(8) . . . . ?
C43B C44B C45B O41B 12(2) . . . . ?
C43B C44B C45' O41B -27.7(11) . . . . ?
C42B O41B C45' C44B 9.5(12) . . . . ?
Li2B O41B C45' C44B 169.2(6) . . . . ?
