#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:13:40 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268769 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707575.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_7707575
loop_
_publ_author_name
'Chapple, Peter M.'
'Hamdoun, Ghanem'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Oulyadi, Hassan'
'Sarazin, Yann'
_publ_section_title
;
 Bis(imino)carbazolate lead(II) fluoride and related halides.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9021
_journal_page_last               9025
_journal_paper_doi               10.1039/d1dt01615f
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H74 Li N3 O2'
_chemical_formula_sum            'C54 H74 Li N3 O2'
_chemical_formula_weight         804.10
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-04-26 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.517(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.934(4)
_cell_length_b                   13.3039(13)
_cell_length_c                   25.126(3)
_cell_measurement_reflns_used    7655
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.4352
_cell_measurement_theta_min      2.3560
_cell_measurement_wavelength     0.710730
_cell_volume                     9729(2)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2020)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0050784
_diffrn_orient_matrix_UB_12      0.0473292
_diffrn_orient_matrix_UB_13      -0.0246228
_diffrn_orient_matrix_UB_21      -0.0405401
_diffrn_orient_matrix_UB_22      0.0094685
_diffrn_orient_matrix_UB_23      -0.0098508
_diffrn_orient_matrix_UB_31      0.0024903
_diffrn_orient_matrix_UB_32      0.0576210
_diffrn_orient_matrix_UB_33      0.0218436
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            88746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.074
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       prism
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.00057(17)
_refine_ls_extinction_method     'SHELXL-2018_3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1104
_refine_ls_number_reflns         22154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1759
_refine_ls_R_factor_gt           0.0803
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1274P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2541
_reflns_number_gt                10579
_reflns_number_total             22154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01615f2.cif
_cod_data_source_block           Carb-Li_complex
_cod_depositor_comments
'Adding full bibliography for 7707569--7707575.cif.'
_cod_original_cell_volume        9729.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707575
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 0.13165(19) 0.5962(4) 0.3912(2) 0.0308(12) Uani 1 1 d . . . . .
O1A O 0.10549(8) 0.50133(16) 0.43450(9) 0.0410(6) Uani 0.426(7) 1 d . . P A 1
C2A C 0.0588(7) 0.4965(13) 0.4418(6) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H2A1 H 0.036886 0.486290 0.406097 0.099 Uiso 0.426(7) 1 calc R U P A 1
H2A2 H 0.050880 0.559943 0.458030 0.099 Uiso 0.426(7) 1 calc R U P A 1
C3A C 0.0566(6) 0.4088(10) 0.4797(6) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H3A1 H 0.043952 0.431348 0.510776 0.099 Uiso 0.426(7) 1 calc R U P A 1
H3A2 H 0.036456 0.355474 0.459736 0.099 Uiso 0.426(7) 1 calc R U P A 1
C4A C 0.0937(2) 0.3780(4) 0.4958(2) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H4A1 H 0.101585 0.324239 0.472366 0.099 Uiso 0.426(7) 1 calc R U P A 1
H4A2 H 0.099702 0.355111 0.534350 0.099 Uiso 0.426(7) 1 calc R U P A 1
C5A C 0.1166(5) 0.4752(10) 0.4897(5) 0.0824(11) Uani 0.426(7) 1 d . . P A 1
H5A1 H 0.105893 0.527958 0.511561 0.099 Uiso 0.426(7) 1 calc R U P A 1
H5A2 H 0.150284 0.468329 0.502851 0.099 Uiso 0.426(7) 1 calc R U P A 1
O1B O 0.10549(8) 0.50133(16) 0.43450(9) 0.0410(6) Uani 0.574(7) 1 d . . P A 2
C2B C 0.0563(5) 0.4990(9) 0.4222(5) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H2B1 H 0.043492 0.496971 0.382186 0.099 Uiso 0.574(7) 1 calc R U P A 2
H2B2 H 0.044065 0.558836 0.437442 0.099 Uiso 0.574(7) 1 calc R U P A 2
C3B C 0.0447(4) 0.4034(7) 0.4492(5) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H3B1 H 0.036533 0.348200 0.422297 0.099 Uiso 0.574(7) 1 calc R U P A 2
H3B2 H 0.018866 0.414601 0.467041 0.099 Uiso 0.574(7) 1 calc R U P A 2
C4B C 0.0937(2) 0.3780(4) 0.4958(2) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H4B1 H 0.094195 0.411589 0.531136 0.099 Uiso 0.574(7) 1 calc R U P A 2
H4B2 H 0.097664 0.304755 0.502079 0.099 Uiso 0.574(7) 1 calc R U P A 2
C5B C 0.1309(3) 0.4202(7) 0.4699(4) 0.0824(11) Uani 0.574(7) 1 d . . P A 2
H5B1 H 0.156984 0.447503 0.497880 0.099 Uiso 0.574(7) 1 calc R U P A 2
H5B2 H 0.142354 0.368573 0.448013 0.099 Uiso 0.574(7) 1 calc R U P A 2
O11 O 0.20151(8) 0.59022(17) 0.41348(9) 0.0402(6) Uani 1 1 d . . . . .
C12 C 0.22757(14) 0.5077(3) 0.39856(18) 0.0587(12) Uani 1 1 d . . . . .
H12A H 0.207251 0.449689 0.385449 0.070 Uiso 1 1 calc R U . . .
H12B H 0.251909 0.486049 0.430361 0.070 Uiso 1 1 calc R U . . .
C13 C 0.24872(13) 0.5477(4) 0.35286(17) 0.0681(14) Uani 1 1 d . . . . .
H13A H 0.281064 0.525691 0.358392 0.082 Uiso 1 1 calc R U . . .
H13B H 0.231243 0.523685 0.316680 0.082 Uiso 1 1 calc R U . . .
C14 C 0.24587(13) 0.6603(4) 0.35664(17) 0.0638(13) Uani 1 1 d . . . . .
H14A H 0.224861 0.688346 0.323574 0.077 Uiso 1 1 calc R U . . .
H14B H 0.276563 0.691304 0.360807 0.077 Uiso 1 1 calc R U . . .
C15 C 0.22749(13) 0.6785(3) 0.40667(15) 0.0471(9) Uani 1 1 d . . . . .
H15A H 0.253043 0.688892 0.439212 0.057 Uiso 1 1 calc R U . . .
H15B H 0.207550 0.738809 0.401594 0.057 Uiso 1 1 calc R U . . .
N21 N 0.12208(8) 0.60029(16) 0.31117(9) 0.0208(5) Uani 1 1 d . . . . .
N31 N 0.10337(8) 0.73556(17) 0.40220(9) 0.0235(6) Uani 1 1 d . . . . .
C32 C 0.08448(11) 0.7649(2) 0.44721(12) 0.0258(7) Uani 1 1 d . . . . .
C33 C 0.03740(11) 0.7904(2) 0.43846(13) 0.0330(8) Uani 1 1 d . . . . .
C34 C 0.02092(14) 0.8169(3) 0.48396(16) 0.0507(10) Uani 1 1 d . . . . .
H34 H -0.010550 0.834576 0.478881 0.061 Uiso 1 1 calc R U . . .
C35 C 0.04850(16) 0.8184(3) 0.53579(16) 0.0595(11) Uani 1 1 d . . . . .
H35 H 0.036282 0.837527 0.565953 0.071 Uiso 1 1 calc R U . . .
C36 C 0.09413(15) 0.7920(3) 0.54388(14) 0.0470(10) Uani 1 1 d . . . . .
H36 H 0.113099 0.792602 0.579928 0.056 Uiso 1 1 calc R U . . .
C37 C 0.11303(12) 0.7645(2) 0.50035(13) 0.0326(8) Uani 1 1 d . . . . .
C38 C 0.00427(11) 0.7868(3) 0.38199(15) 0.0403(9) Uani 1 1 d . . . . .
H38 H 0.021294 0.758213 0.355645 0.048 Uiso 1 1 calc R U . . .
C39 C -0.01313(14) 0.8914(3) 0.36126(17) 0.0553(11) Uani 1 1 d . . . . .
H39A H -0.027785 0.923455 0.387932 0.083 Uiso 1 1 calc R U . . .
H39B H -0.035523 0.884987 0.326100 0.083 Uiso 1 1 calc R U . . .
H39C H 0.012788 0.932651 0.356522 0.083 Uiso 1 1 calc R U . . .
C40 C -0.03664(13) 0.7171(3) 0.38250(18) 0.0565(11) Uani 1 1 d . . . . .
H40A H -0.025228 0.650757 0.396291 0.085 Uiso 1 1 calc R U . . .
H40B H -0.055699 0.710419 0.345229 0.085 Uiso 1 1 calc R U . . .
H40C H -0.055060 0.745702 0.406292 0.085 Uiso 1 1 calc R U . . .
C41 C 0.16352(12) 0.7414(3) 0.50836(13) 0.0402(9) Uani 1 1 d . . . . .
H41 H 0.166883 0.696055 0.477787 0.048 Uiso 1 1 calc R U . . .
C42 C 0.18485(19) 0.6873(4) 0.56214(18) 0.0971(19) Uani 1 1 d . . . . .
H42A H 0.182456 0.730109 0.593072 0.146 Uiso 1 1 calc R U . . .
H42B H 0.217272 0.673014 0.563829 0.146 Uiso 1 1 calc R U . . .
H42C H 0.168457 0.624032 0.563894 0.146 Uiso 1 1 calc R U . . .
C43 C 0.19060(15) 0.8369(3) 0.5041(2) 0.0758(15) Uani 1 1 d . . . . .
H43A H 0.178216 0.869003 0.468575 0.114 Uiso 1 1 calc R U . . .
H43B H 0.222983 0.819866 0.507321 0.114 Uiso 1 1 calc R U . . .
H43C H 0.188019 0.883205 0.533523 0.114 Uiso 1 1 calc R U . . .
C44 C 0.10435(10) 0.8042(2) 0.36599(11) 0.0225(6) Uani 1 1 d . . . . .
H44 H 0.095614 0.870181 0.373950 0.027 Uiso 1 1 calc R U . . .
C45 C 0.11741(9) 0.79043(19) 0.31483(11) 0.0197(6) Uani 1 1 d . . . . .
C46 C 0.12086(10) 0.87808(19) 0.28472(11) 0.0207(6) Uani 1 1 d . . . . .
H46 H 0.115378 0.940801 0.300116 0.025 Uiso 1 1 calc R U . . .
C47 C 0.13183(10) 0.87887(19) 0.23359(11) 0.0216(6) Uani 1 1 d . . . . .
C48 C 0.14008(10) 0.78629(19) 0.21141(11) 0.0214(6) Uani 1 1 d . . . . .
H48 H 0.148158 0.784004 0.177045 0.026 Uiso 1 1 calc R U . . .
C49 C 0.13654(10) 0.69715(19) 0.23946(11) 0.0207(6) Uani 1 1 d . . . . .
C50 C 0.12485(9) 0.69620(19) 0.29118(11) 0.0185(6) Uani 1 1 d . . . . .
C51 C 0.13317(10) 0.9756(2) 0.20056(12) 0.0243(7) Uani 1 1 d . . . . .
C52 C 0.18005(11) 0.9870(2) 0.18720(14) 0.0337(8) Uani 1 1 d . . . . .
H52A H 0.179918 1.046404 0.164136 0.051 Uiso 1 1 calc R U . . .
H52B H 0.186649 0.927059 0.167658 0.051 Uiso 1 1 calc R U . . .
H52C H 0.203720 0.994692 0.221229 0.051 Uiso 1 1 calc R U . . .
C53 C 0.09549(12) 0.9697(2) 0.14685(13) 0.0365(8) Uani 1 1 d . . . . .
H53A H 0.096937 1.029754 0.124746 0.055 Uiso 1 1 calc R U . . .
H53B H 0.065248 0.965791 0.155446 0.055 Uiso 1 1 calc R U . . .
H53C H 0.100394 0.909706 0.126280 0.055 Uiso 1 1 calc R U . . .
C54 C 0.12450(12) 1.0691(2) 0.23221(13) 0.0335(8) Uani 1 1 d . . . . .
H54A H 0.147624 1.072837 0.266933 0.050 Uiso 1 1 calc R U . . .
H54B H 0.093808 1.065071 0.239556 0.050 Uiso 1 1 calc R U . . .
H54C H 0.126525 1.129296 0.210405 0.050 Uiso 1 1 calc R U . . .
C55 C 0.14226(10) 0.59279(19) 0.22669(11) 0.0204(6) Uani 1 1 d . . . . .
C56 C 0.15534(10) 0.5447(2) 0.18380(11) 0.0224(6) Uani 1 1 d . . . . .
H56 H 0.161616 0.583080 0.154501 0.027 Uiso 1 1 calc R U . . .
C57 C 0.15938(10) 0.43953(19) 0.18342(11) 0.0226(6) Uani 1 1 d . . . . .
C58 C 0.14862(10) 0.3863(2) 0.22659(11) 0.0222(6) Uani 1 1 d . . . . .
H58 H 0.150826 0.315075 0.226350 0.027 Uiso 1 1 calc R U . . .
C59 C 0.13469(10) 0.43218(19) 0.27041(11) 0.0202(6) Uani 1 1 d . . . . .
C60 C 0.13225(9) 0.53757(19) 0.27116(11) 0.0192(6) Uani 1 1 d . . . . .
C61 C 0.17436(11) 0.3883(2) 0.13560(12) 0.0261(7) Uani 1 1 d . . . . .
C62 C 0.17778(13) 0.2743(2) 0.14188(14) 0.0401(9) Uani 1 1 d . . . . .
H62A H 0.198882 0.257488 0.176808 0.060 Uiso 1 1 calc R U . . .
H62B H 0.189334 0.245717 0.111735 0.060 Uiso 1 1 calc R U . . .
H62C H 0.147317 0.246524 0.141115 0.060 Uiso 1 1 calc R U . . .
C63 C 0.22140(12) 0.4277(2) 0.13189(16) 0.0444(9) Uani 1 1 d . . . . .
H63A H 0.219815 0.500648 0.126435 0.067 Uiso 1 1 calc R U . . .
H63B H 0.230586 0.395645 0.100975 0.067 Uiso 1 1 calc R U . . .
H63C H 0.244011 0.412018 0.165866 0.067 Uiso 1 1 calc R U . . .
C64 C 0.13928(13) 0.4117(2) 0.08181(12) 0.0410(9) Uani 1 1 d . . . . .
H64A H 0.108703 0.389522 0.084608 0.062 Uiso 1 1 calc R U . . .
H64B H 0.148008 0.376316 0.051567 0.062 Uiso 1 1 calc R U . . .
H64C H 0.138780 0.484290 0.074956 0.062 Uiso 1 1 calc R U . . .
C65 C 0.12074(10) 0.36827(19) 0.31193(11) 0.0214(6) Uani 1 1 d . . . . .
H65 H 0.107975 0.399405 0.339019 0.026 Uiso 1 1 calc R U . . .
N66 N 0.12521(9) 0.27311(17) 0.31267(10) 0.0276(6) Uani 1 1 d . . . . .
C67 C 0.10638(11) 0.2144(2) 0.34952(11) 0.0251(7) Uani 1 1 d . . . . .
C68 C 0.05902(12) 0.1966(2) 0.33864(13) 0.0323(8) Uani 1 1 d . . . . .
C69 C 0.04245(13) 0.1392(3) 0.37605(15) 0.0453(9) Uani 1 1 d . . . . .
H69 H 0.010264 0.129070 0.370298 0.054 Uiso 1 1 calc R U . . .
C70 C 0.07137(14) 0.0965(2) 0.42134(14) 0.0424(9) Uani 1 1 d . . . . .
H70 H 0.059108 0.059163 0.446877 0.051 Uiso 1 1 calc R U . . .
C71 C 0.11761(13) 0.1083(2) 0.42903(13) 0.0398(9) Uani 1 1 d . . . . .
H71 H 0.137544 0.076356 0.459286 0.048 Uiso 1 1 calc R U . . .
C72 C 0.13635(12) 0.1664(2) 0.39336(13) 0.0371(8) Uani 1 1 d . . . . .
C73 C 0.02652(12) 0.2328(3) 0.28630(16) 0.0505(10) Uani 1 1 d . . . . .
H73 H 0.045504 0.254536 0.260461 0.061 Uiso 1 1 calc R U . . .
C74 C -0.00216(16) 0.3226(3) 0.2962(2) 0.0811(16) Uani 1 1 d . . . . .
H74A H -0.020652 0.303559 0.322083 0.122 Uiso 1 1 calc R U . . .
H74B H -0.022499 0.343508 0.261531 0.122 Uiso 1 1 calc R U . . .
H74C H 0.018240 0.378330 0.311473 0.122 Uiso 1 1 calc R U . . .
C75 C -0.00527(13) 0.1469(3) 0.25878(17) 0.0589(11) Uani 1 1 d . . . . .
H75A H 0.013384 0.088985 0.253262 0.088 Uiso 1 1 calc R U . . .
H75B H -0.023662 0.169772 0.223317 0.088 Uiso 1 1 calc R U . . .
H75C H -0.025722 0.127302 0.282285 0.088 Uiso 1 1 calc R U . . .
C76A C 0.1897(2) 0.1608(4) 0.3970(3) 0.0390(15) Uani 0.682(4) 1 d . . P B 1
H76A H 0.195943 0.196183 0.364310 0.047 Uiso 0.682(4) 1 calc R U P B 1
C77A C 0.2080(2) 0.0541(5) 0.3974(3) 0.0626(12) Uani 0.682(4) 1 d . . P B 1
H77A H 0.191240 0.018495 0.364632 0.094 Uiso 0.682(4) 1 calc R U P B 1
H77B H 0.240770 0.056015 0.397665 0.094 Uiso 0.682(4) 1 calc R U P B 1
H77C H 0.203715 0.019039 0.430136 0.094 Uiso 0.682(4) 1 calc R U P B 1
C78A C 0.2164(2) 0.2158(5) 0.4486(3) 0.0626(12) Uani 0.682(4) 1 d . . P B 1
H78A H 0.204825 0.284690 0.448689 0.094 Uiso 0.682(4) 1 calc R U P B 1
H78B H 0.212057 0.180298 0.481220 0.094 Uiso 0.682(4) 1 calc R U P B 1
H78C H 0.249113 0.217274 0.448749 0.094 Uiso 0.682(4) 1 calc R U P B 1
C76B C 0.1824(5) 0.2034(10) 0.4107(6) 0.0390(15) Uani 0.318(4) 1 d . . P B 2
H76B H 0.191661 0.227412 0.377155 0.047 Uiso 0.318(4) 1 calc R U P B 2
C77B C 0.2130(5) 0.1140(10) 0.4325(6) 0.0626(12) Uani 0.318(4) 1 d . . P B 2
H77D H 0.244903 0.136689 0.444790 0.094 Uiso 0.318(4) 1 calc R U P B 2
H77E H 0.202938 0.083846 0.463286 0.094 Uiso 0.318(4) 1 calc R U P B 2
H77F H 0.210857 0.064049 0.403341 0.094 Uiso 0.318(4) 1 calc R U P B 2
C78B C 0.1924(5) 0.2889(10) 0.4521(6) 0.0626(12) Uani 0.318(4) 1 d . . P B 2
H78D H 0.225141 0.305726 0.459854 0.094 Uiso 0.318(4) 1 calc R U P B 2
H78E H 0.174192 0.347985 0.437130 0.094 Uiso 0.318(4) 1 calc R U P B 2
H78F H 0.184241 0.268012 0.486059 0.094 Uiso 0.318(4) 1 calc R U P B 2
Li2 Li 0.39899(17) 0.5729(3) 0.35366(19) 0.0262(11) Uani 1 1 d . . . . .
O101 O 0.38037(8) 0.47605(15) 0.29268(8) 0.0353(6) Uani 1 1 d . . . . .
C102 C 0.40624(14) 0.4018(3) 0.27067(14) 0.0497(10) Uani 1 1 d . . . . .
H10A H 0.408547 0.338708 0.292011 0.060 Uiso 1 1 calc R U . . .
H10B H 0.437654 0.426697 0.272024 0.060 Uiso 1 1 calc R U . . .
C103 C 0.38077(17) 0.3841(4) 0.21258(17) 0.0789(16) Uani 1 1 d . . . . .
H10C H 0.402349 0.374417 0.188563 0.095 Uiso 1 1 calc R U . . .
H10D H 0.360650 0.324305 0.209782 0.095 Uiso 1 1 calc R U . . .
C104 C 0.35315(16) 0.4773(4) 0.19770(16) 0.0743(14) Uani 1 1 d . . . . .
H10E H 0.325109 0.463939 0.168743 0.089 Uiso 1 1 calc R U . . .
H10F H 0.371350 0.530461 0.185027 0.089 Uiso 1 1 calc R U . . .
C105 C 0.34142(13) 0.5061(2) 0.25013(13) 0.0414(9) Uani 1 1 d . . . . .
H10G H 0.336366 0.579518 0.251432 0.050 Uiso 1 1 calc R U . . .
H10H H 0.313264 0.470986 0.254230 0.050 Uiso 1 1 calc R U . . .
O111 O 0.46415(7) 0.53900(16) 0.38622(8) 0.0342(5) Uani 1 1 d . . . . .
C112 C 0.48348(12) 0.5968(3) 0.43462(14) 0.0442(9) Uani 1 1 d . . . . .
H11A H 0.476072 0.565579 0.467290 0.053 Uiso 1 1 calc R U . . .
H11B H 0.471379 0.666301 0.430903 0.053 Uiso 1 1 calc R U . . .
C113 C 0.53490(12) 0.5964(3) 0.43942(16) 0.0509(10) Uani 1 1 d . . . . .
H11C H 0.544056 0.650644 0.417169 0.061 Uiso 1 1 calc R U . . .
H11D H 0.552069 0.604082 0.477971 0.061 Uiso 1 1 calc R U . . .
C114 C 0.54278(13) 0.4940(3) 0.41734(15) 0.0481(10) Uani 1 1 d . . . . .
H11E H 0.570575 0.493575 0.402367 0.058 Uiso 1 1 calc R U . . .
H11F H 0.545951 0.441775 0.446067 0.058 Uiso 1 1 calc R U . . .
C115 C 0.49988(12) 0.4778(3) 0.37270(14) 0.0409(9) Uani 1 1 d . . . . .
H11G H 0.505239 0.497996 0.336789 0.049 Uiso 1 1 calc R U . . .
H11H H 0.490907 0.406001 0.370811 0.049 Uiso 1 1 calc R U . . .
N121 N 0.37207(8) 0.59214(16) 0.41814(9) 0.0205(5) Uani 1 1 d . . . . .
N131 N 0.39001(8) 0.72156(16) 0.32581(9) 0.0211(5) Uani 1 1 d . . . . .
C132 C 0.39234(10) 0.75124(19) 0.27135(12) 0.0227(7) Uani 1 1 d . . . . .
C133 C 0.43547(11) 0.7582(2) 0.25794(12) 0.0267(7) Uani 1 1 d . . . . .
C134 C 0.43601(12) 0.7827(2) 0.20438(13) 0.0369(8) Uani 1 1 d . . . . .
H134 H 0.464687 0.788832 0.194607 0.044 Uiso 1 1 calc R U . . .
C135 C 0.39573(12) 0.7985(2) 0.16468(13) 0.0384(8) Uani 1 1 d . . . . .
H135 H 0.396930 0.814917 0.128243 0.046 Uiso 1 1 calc R U . . .
C136 C 0.35421(12) 0.7901(2) 0.17858(13) 0.0348(8) Uani 1 1 d . . . . .
H136 H 0.326799 0.800447 0.151168 0.042 Uiso 1 1 calc R U . . .
C137 C 0.35096(11) 0.7669(2) 0.23184(12) 0.0260(7) Uani 1 1 d . . . . .
C138 C 0.47933(11) 0.7423(2) 0.30128(13) 0.0340(8) Uani 1 1 d . . . . .
H138 H 0.471990 0.697125 0.329875 0.041 Uiso 1 1 calc R U . . .
C139 C 0.49696(13) 0.8420(3) 0.32914(16) 0.0509(10) Uani 1 1 d . . . . .
H13C H 0.504093 0.888349 0.301957 0.076 Uiso 1 1 calc R U . . .
H13D H 0.524774 0.829637 0.357879 0.076 Uiso 1 1 calc R U . . .
H13E H 0.473287 0.871705 0.345394 0.076 Uiso 1 1 calc R U . . .
C140 C 0.51692(13) 0.6910(3) 0.27867(16) 0.0507(10) Uani 1 1 d . . . . .
H14C H 0.504893 0.628422 0.260199 0.076 Uiso 1 1 calc R U . . .
H14D H 0.543334 0.675929 0.308865 0.076 Uiso 1 1 calc R U . . .
H14E H 0.526556 0.735907 0.252517 0.076 Uiso 1 1 calc R U . . .
C141 C 0.30443(11) 0.7599(2) 0.24585(13) 0.0338(8) Uani 1 1 d . . . . .
H141 H 0.308024 0.715430 0.278660 0.041 Uiso 1 1 calc R U . . .
C142 C 0.26685(12) 0.7141(3) 0.20022(15) 0.0471(10) Uani 1 1 d . . . . .
H14F H 0.258746 0.761604 0.169676 0.071 Uiso 1 1 calc R U . . .
H14G H 0.239628 0.699859 0.214326 0.071 Uiso 1 1 calc R U . . .
H14H H 0.278141 0.651512 0.187486 0.071 Uiso 1 1 calc R U . . .
C143 C 0.28870(13) 0.8632(3) 0.26145(16) 0.0486(10) Uani 1 1 d . . . . .
H14I H 0.311461 0.889926 0.292804 0.073 Uiso 1 1 calc R U . . .
H14J H 0.258989 0.856493 0.271198 0.073 Uiso 1 1 calc R U . . .
H14K H 0.285577 0.909193 0.230337 0.073 Uiso 1 1 calc R U . . .
C144 C 0.38479(10) 0.7931(2) 0.35840(12) 0.0234(7) Uani 1 1 d . . . . .
H144 H 0.387368 0.859816 0.346039 0.028 Uiso 1 1 calc R U . . .
C145 C 0.37536(10) 0.78157(19) 0.41203(11) 0.0213(6) Uani 1 1 d . . . . .
C146 C 0.36833(10) 0.8706(2) 0.43923(12) 0.0231(7) Uani 1 1 d . . . . .
H146 H 0.373225 0.932754 0.422829 0.028 Uiso 1 1 calc R U . . .
C147 C 0.35468(10) 0.87386(19) 0.48864(11) 0.0222(6) Uani 1 1 d . . . . .
C148 C 0.34662(10) 0.78169(19) 0.51197(11) 0.0203(6) Uani 1 1 d . . . . .
H148 H 0.336828 0.780777 0.545304 0.024 Uiso 1 1 calc R U . . .
C149 C 0.35293(9) 0.69153(19) 0.48642(11) 0.0187(6) Uani 1 1 d . . . . .
C150 C 0.36783(9) 0.68893(19) 0.43659(11) 0.0188(6) Uani 1 1 d . . . . .
C151 C 0.34815(10) 0.97298(19) 0.51750(12) 0.0245(7) Uani 1 1 d . . . . .
C152 C 0.34423(13) 1.0624(2) 0.47851(13) 0.0364(8) Uani 1 1 d . . . . .
H15C H 0.318300 1.051830 0.447040 0.055 Uiso 1 1 calc R U . . .
H15D H 0.372651 1.068715 0.465785 0.055 Uiso 1 1 calc R U . . .
H15E H 0.339209 1.124005 0.497691 0.055 Uiso 1 1 calc R U . . .
C153 C 0.30463(12) 0.9700(2) 0.53970(15) 0.0384(8) Uani 1 1 d . . . . .
H15F H 0.277945 0.956163 0.509637 0.058 Uiso 1 1 calc R U . . .
H15G H 0.300530 1.035056 0.556265 0.058 Uiso 1 1 calc R U . . .
H15H H 0.307573 0.917014 0.567376 0.058 Uiso 1 1 calc R U . . .
C154 C 0.39043(12) 0.9897(2) 0.56542(13) 0.0379(9) Uani 1 1 d . . . . .
H15I H 0.386525 1.052231 0.584474 0.057 Uiso 1 1 calc R U . . .
H15J H 0.418158 0.994384 0.551142 0.057 Uiso 1 1 calc R U . . .
H15K H 0.393431 0.933213 0.591023 0.057 Uiso 1 1 calc R U . . .
C155 C 0.34646(9) 0.58788(19) 0.49960(11) 0.0184(6) Uani 1 1 d . . . . .
C156 C 0.33149(9) 0.54111(19) 0.54162(11) 0.0190(6) Uani 1 1 d . . . . .
H156 H 0.323206 0.580659 0.569300 0.023 Uiso 1 1 calc R U . . .
C157 C 0.32848(9) 0.43626(19) 0.54367(11) 0.0196(6) Uani 1 1 d . . . . .
C158 C 0.34208(10) 0.38165(19) 0.50270(11) 0.0202(6) Uani 1 1 d . . . . .
H158 H 0.340724 0.310382 0.504085 0.024 Uiso 1 1 calc R U . . .
C159 C 0.35763(9) 0.42573(18) 0.45962(11) 0.0183(6) Uani 1 1 d . . . . .
C160 C 0.35937(9) 0.53180(18) 0.45720(10) 0.0165(6) Uani 1 1 d . . . . .
C161 C 0.31259(11) 0.3864(2) 0.59116(12) 0.0251(7) Uani 1 1 d . . . . .
C162 C 0.26510(15) 0.4257(3) 0.59352(19) 0.0651(13) Uani 1 1 d . . . . .
H16A H 0.266593 0.498578 0.599272 0.098 Uiso 1 1 calc R U . . .
H16B H 0.255159 0.393218 0.623821 0.098 Uiso 1 1 calc R U . . .
H16C H 0.243102 0.410437 0.558994 0.098 Uiso 1 1 calc R U . . .
C163 C 0.34666(15) 0.4099(3) 0.64520(14) 0.0557(12) Uani 1 1 d . . . . .
H16D H 0.376981 0.383335 0.644221 0.083 Uiso 1 1 calc R U . . .
H16E H 0.336144 0.378726 0.675430 0.083 Uiso 1 1 calc R U . . .
H16F H 0.348691 0.482908 0.650595 0.083 Uiso 1 1 calc R U . . .
C164 C 0.30934(13) 0.2720(2) 0.58538(14) 0.0416(9) Uani 1 1 d . . . . .
H16G H 0.287830 0.254547 0.550839 0.062 Uiso 1 1 calc R U . . .
H16H H 0.298363 0.243657 0.616017 0.062 Uiso 1 1 calc R U . . .
H16I H 0.339739 0.244394 0.585595 0.062 Uiso 1 1 calc R U . . .
C165 C 0.37264(10) 0.36218(19) 0.41882(11) 0.0216(6) Uani 1 1 d . . . . .
H165 H 0.381985 0.393211 0.389137 0.026 Uiso 1 1 calc R U . . .
N166 N 0.37331(9) 0.26739(17) 0.42256(10) 0.0301(6) Uani 1 1 d . . . . .
C167 C 0.38783(12) 0.2086(2) 0.38226(12) 0.0308(8) Uani 1 1 d . . . . .
C168 C 0.43456(12) 0.1822(2) 0.38970(14) 0.0364(8) Uani 1 1 d . . . . .
C169 C 0.44641(14) 0.1176(2) 0.35151(15) 0.0449(9) Uani 1 1 d . . . . .
H169 H 0.477625 0.098760 0.355456 0.054 Uiso 1 1 calc R U . . .
C170 C 0.41348(15) 0.0807(2) 0.30812(15) 0.0472(10) Uani 1 1 d . . . . .
H170 H 0.422476 0.037692 0.282310 0.057 Uiso 1 1 calc R U . . .
C171 C 0.36779(15) 0.1050(2) 0.30145(14) 0.0445(10) Uani 1 1 d . . . . .
H171 H 0.345688 0.078205 0.271370 0.053 Uiso 1 1 calc R U . . .
C172 C 0.35356(13) 0.1693(2) 0.33884(13) 0.0369(8) Uani 1 1 d . . . . .
C173 C 0.47070(13) 0.2197(3) 0.43970(14) 0.0439(9) Uani 1 1 d . . . . .
H173 H 0.463851 0.292126 0.445028 0.053 Uiso 1 1 calc R U . . .
C174 C 0.46578(15) 0.1638(3) 0.49074(16) 0.0607(12) Uani 1 1 d . . . . .
H17A H 0.471235 0.091947 0.486445 0.091 Uiso 1 1 calc R U . . .
H17B H 0.434679 0.173622 0.496098 0.091 Uiso 1 1 calc R U . . .
H17C H 0.488241 0.189749 0.522596 0.091 Uiso 1 1 calc R U . . .
C175 C 0.52022(14) 0.2140(3) 0.43385(18) 0.0574(11) Uani 1 1 d . . . . .
H17D H 0.529271 0.143448 0.432578 0.086 Uiso 1 1 calc R U . . .
H17E H 0.540497 0.247182 0.465212 0.086 Uiso 1 1 calc R U . . .
H17F H 0.522697 0.247801 0.399995 0.086 Uiso 1 1 calc R U . . .
C176 C 0.30279(13) 0.1949(2) 0.33363(16) 0.0459(10) Uani 1 1 d . . . . .
H176 H 0.297889 0.203482 0.371397 0.055 Uiso 1 1 calc R U . . .
C177 C 0.27004(17) 0.1126(3) 0.3050(2) 0.0868(17) Uani 1 1 d . . . . .
H17G H 0.238214 0.133556 0.302444 0.130 Uiso 1 1 calc R U . . .
H17H H 0.276173 0.050161 0.326183 0.130 Uiso 1 1 calc R U . . .
H17I H 0.274774 0.101424 0.268198 0.130 Uiso 1 1 calc R U . . .
C178 C 0.29028(15) 0.2934(3) 0.30313(17) 0.0623(12) Uani 1 1 d . . . . .
H17J H 0.311379 0.346314 0.320844 0.094 Uiso 1 1 calc R U . . .
H17K H 0.258727 0.311959 0.303762 0.094 Uiso 1 1 calc R U . . .
H17L H 0.292686 0.285535 0.265120 0.094 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1B Li1 N21 127.5(3) . . ?
O1A Li1 N21 127.5(3) . . ?
O1B Li1 O11 110.0(3) . . ?
O1A Li1 O11 110.0(3) . . ?
N21 Li1 O11 100.2(3) . . ?
O1B Li1 N31 105.9(3) . . ?
O1A Li1 N31 105.9(3) . . ?
N21 Li1 N31 98.3(2) . . ?
O11 Li1 N31 114.9(2) . . ?
C5A O1A C2A 82.8(8) . . ?
C5A O1A Li1 133.3(5) . . ?
C2A O1A Li1 128.6(6) . . ?
O1A C2A C3A 107.3(12) . . ?
O1A C2A C5A 47.2(7) . . ?
C3A C2A C5A 69.6(9) . . ?
O1A C2A H2A1 110.3 . . ?
C3A C2A H2A1 110.3 . . ?
C5A C2A H2A1 151.0 . . ?
O1A C2A H2A2 110.3 . . ?
C3A C2A H2A2 110.3 . . ?
C5A C2A H2A2 98.0 . . ?
H2A1 C2A H2A2 108.5 . . ?
C4A C3A C2A 108.1(12) . . ?
C4A C3A C5A 49.0(8) . . ?
C2A C3A C5A 64.0(9) . . ?
C4A C3A H3A1 110.1 . . ?
C2A C3A H3A1 110.1 . . ?
C5A C3A H3A1 105.8 . . ?
C4A C3A H3A2 110.1 . . ?
C2A C3A H3A2 110.1 . . ?
C5A C3A H3A2 144.9 . . ?
H3A1 C3A H3A2 108.4 . . ?
C3A C4A C5A 94.7(9) . . ?
C3A C4A H4A1 112.8 . . ?
C5A C4A H4A1 112.8 . . ?
C3A C4A H4A2 112.8 . . ?
C5A C4A H4A2 112.8 . . ?
H4A1 C4A H4A2 110.2 . . ?
O1A C5A C4A 108.2(9) . . ?
O1A C5A C2A 49.9(6) . . ?
C4A C5A C2A 79.8(8) . . ?
O1A C5A C3A 89.3(8) . . ?
C4A C5A C3A 36.3(5) . . ?
C2A C5A C3A 46.5(6) . . ?
O1A C5A H5A1 110.1 . . ?
C4A C5A H5A1 110.1 . . ?
C2A C5A H5A1 83.1 . . ?
C3A C5A H5A1 89.2 . . ?
O1A C5A H5A2 110.1 . . ?
C4A C5A H5A2 110.1 . . ?
C2A C5A H5A2 160.0 . . ?
C3A C5A H5A2 146.3 . . ?
H5A1 C5A H5A2 108.4 . . ?
C2B O1B C5B 117.9(6) . . ?
C2B O1B Li1 114.9(4) . . ?
C5B O1B Li1 126.0(4) . . ?
O1B C2B C3B 104.7(8) . . ?
O1B C2B H2B1 110.8 . . ?
C3B C2B H2B1 110.8 . . ?
O1B C2B H2B2 110.8 . . ?
C3B C2B H2B2 110.8 . . ?
H2B1 C2B H2B2 108.9 . . ?
C2B C3B C4B 102.9(7) . . ?
C2B C3B H3B1 111.2 . . ?
C4B C3B H3B1 111.2 . . ?
C2B C3B H3B2 111.2 . . ?
C4B C3B H3B2 111.2 . . ?
H3B1 C3B H3B2 109.1 . . ?
C5B C4B C3B 103.5(6) . . ?
C5B C4B H4B1 111.1 . . ?
C3B C4B H4B1 111.1 . . ?
C5B C4B H4B2 111.1 . . ?
C3B C4B H4B2 111.1 . . ?
H4B1 C4B H4B2 109.0 . . ?
O1B C5B C4B 101.6(7) . . ?
O1B C5B H5B1 111.5 . . ?
C4B C5B H5B1 111.5 . . ?
O1B C5B H5B2 111.5 . . ?
C4B C5B H5B2 111.5 . . ?
H5B1 C5B H5B2 109.3 . . ?
C15 O11 C12 104.4(3) . . ?
C15 O11 Li1 118.9(2) . . ?
C12 O11 Li1 122.7(3) . . ?
O11 C12 C13 105.8(3) . . ?
O11 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
O11 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C14 C13 C12 105.1(3) . . ?
C14 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C14 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 104.5(3) . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
C15 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
O11 C15 C14 106.3(3) . . ?
O11 C15 H15A 110.5 . . ?
C14 C15 H15A 110.5 . . ?
O11 C15 H15B 110.5 . . ?
C14 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C50 N21 C60 104.4(2) . . ?
C50 N21 Li1 113.0(2) . . ?
C60 N21 Li1 135.8(2) . . ?
C44 N31 C32 116.1(2) . . ?
C44 N31 Li1 117.3(2) . . ?
C32 N31 Li1 126.5(2) . . ?
C37 C32 C33 120.7(3) . . ?
C37 C32 N31 118.9(3) . . ?
C33 C32 N31 120.3(3) . . ?
C34 C33 C32 117.6(3) . . ?
C34 C33 C38 119.5(3) . . ?
C32 C33 C38 122.8(3) . . ?
C35 C34 C33 122.3(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 119.5(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 121.4(3) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C36 C37 C32 118.4(3) . . ?
C36 C37 C41 121.8(3) . . ?
C32 C37 C41 119.6(3) . . ?
C33 C38 C39 112.4(3) . . ?
C33 C38 C40 110.8(3) . . ?
C39 C38 C40 110.0(3) . . ?
C33 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C43 110.7(3) . . ?
C37 C41 C42 114.3(3) . . ?
C43 C41 C42 109.6(4) . . ?
C37 C41 H41 107.3 . . ?
C43 C41 H41 107.3 . . ?
C42 C41 H41 107.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N31 C44 C45 126.4(3) . . ?
N31 C44 H44 116.8 . . ?
C45 C44 H44 116.8 . . ?
C46 C45 C50 117.8(2) . . ?
C46 C45 C44 116.3(2) . . ?
C50 C45 C44 125.8(2) . . ?
C47 C46 C45 124.2(2) . . ?
C47 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C48 C47 C46 117.5(2) . . ?
C48 C47 C51 119.5(3) . . ?
C46 C47 C51 122.9(2) . . ?
C49 C48 C47 120.4(3) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 122.2(2) . . ?
C48 C49 C55 132.7(3) . . ?
C50 C49 C55 105.2(2) . . ?
N21 C50 C49 112.9(2) . . ?
N21 C50 C45 129.2(3) . . ?
C49 C50 C45 117.9(2) . . ?
C52 C51 C54 108.1(2) . . ?
C52 C51 C47 110.1(2) . . ?
C54 C51 C47 111.8(2) . . ?
C52 C51 C53 109.5(3) . . ?
C54 C51 C53 108.5(2) . . ?
C47 C51 C53 108.9(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 121.4(2) . . ?
C56 C55 C49 133.3(3) . . ?
C60 C55 C49 105.3(2) . . ?
C55 C56 C57 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 117.7(3) . . ?
C58 C57 C61 123.1(2) . . ?
C56 C57 C61 119.2(2) . . ?
C57 C58 C59 123.6(2) . . ?
C57 C58 H58 118.2 . . ?
C59 C58 H58 118.2 . . ?
C60 C59 C58 118.0(3) . . ?
C60 C59 C65 122.7(3) . . ?
C58 C59 C65 119.2(2) . . ?
N21 C60 C59 128.9(3) . . ?
N21 C60 C55 112.2(2) . . ?
C59 C60 C55 118.9(3) . . ?
C63 C61 C62 107.9(3) . . ?
C63 C61 C57 109.8(2) . . ?
C62 C61 C57 112.6(2) . . ?
C63 C61 C64 109.1(3) . . ?
C62 C61 C64 107.9(2) . . ?
C57 C61 C64 109.5(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N66 C65 C59 122.4(3) . . ?
N66 C65 H65 118.8 . . ?
C59 C65 H65 118.8 . . ?
C65 N66 C67 119.9(3) . . ?
C68 C67 C72 120.6(3) . . ?
C68 C67 N66 120.2(3) . . ?
C72 C67 N66 118.9(3) . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C73 120.1(3) . . ?
C67 C68 C73 122.0(3) . . ?
C70 C69 C68 122.0(3) . . ?
C70 C69 H69 119.0 . . ?
C68 C69 H69 119.0 . . ?
C71 C70 C69 119.3(3) . . ?
C71 C70 H70 120.3 . . ?
C69 C70 H70 120.3 . . ?
C70 C71 C72 121.4(3) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C67 118.5(3) . . ?
C71 C72 C76B 119.8(7) . . ?
C67 C72 C76B 118.4(7) . . ?
C71 C72 C76A 119.3(3) . . ?
C67 C72 C76A 121.3(3) . . ?
C68 C73 C74 112.2(4) . . ?
C68 C73 C75 110.8(3) . . ?
C74 C73 C75 110.0(3) . . ?
C68 C73 H73 107.9 . . ?
C74 C73 H73 107.9 . . ?
C75 C73 H73 107.9 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77A C76A C78A 108.9(5) . . ?
C77A C76A C72 113.6(5) . . ?
C78A C76A C72 110.1(5) . . ?
C77A C76A H76A 108.0 . . ?
C78A C76A H76A 108.0 . . ?
C72 C76A H76A 108.0 . . ?
C76A C77A H77A 109.5 . . ?
C76A C77A H77B 109.5 . . ?
H77A C77A H77B 109.5 . . ?
C76A C77A H77C 109.5 . . ?
H77A C77A H77C 109.5 . . ?
H77B C77A H77C 109.5 . . ?
C76A C78A H78A 109.5 . . ?
C76A C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C76A C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C72 C76B C78B 119.1(11) . . ?
C72 C76B C77B 107.2(11) . . ?
C78B C76B C77B 109.4(11) . . ?
C72 C76B H76B 106.8 . . ?
C78B C76B H76B 106.8 . . ?
C77B C76B H76B 106.8 . . ?
C76B C77B H77D 109.5 . . ?
C76B C77B H77E 109.5 . . ?
H77D C77B H77E 109.5 . . ?
C76B C77B H77F 109.5 . . ?
H77D C77B H77F 109.5 . . ?
H77E C77B H77F 109.5 . . ?
C76B C78B H78D 109.5 . . ?
C76B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C76B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?
O101 Li2 O111 104.1(2) . . ?
O101 Li2 N121 128.3(3) . . ?
O111 Li2 N121 103.9(2) . . ?
O101 Li2 N131 111.4(2) . . ?
O111 Li2 N131 112.9(2) . . ?
N121 Li2 N131 96.1(2) . . ?
C105 O101 C102 108.6(2) . . ?
C105 O101 Li2 115.2(2) . . ?
C102 O101 Li2 131.5(3) . . ?
O101 C102 C103 106.5(3) . . ?
O101 C102 H10A 110.4 . . ?
C103 C102 H10A 110.4 . . ?
O101 C102 H10B 110.4 . . ?
C103 C102 H10B 110.4 . . ?
H10A C102 H10B 108.6 . . ?
C104 C103 C102 103.9(3) . . ?
C104 C103 H10C 111.0 . . ?
C102 C103 H10C 111.0 . . ?
C104 C103 H10D 111.0 . . ?
C102 C103 H10D 111.0 . . ?
H10C C103 H10D 109.0 . . ?
C103 C104 C105 103.0(3) . . ?
C103 C104 H10E 111.2 . . ?
C105 C104 H10E 111.2 . . ?
C103 C104 H10F 111.2 . . ?
C105 C104 H10F 111.2 . . ?
H10E C104 H10F 109.1 . . ?
O101 C105 C104 105.5(3) . . ?
O101 C105 H10G 110.6 . . ?
C104 C105 H10G 110.6 . . ?
O101 C105 H10H 110.6 . . ?
C104 C105 H10H 110.6 . . ?
H10G C105 H10H 108.8 . . ?
C112 O111 C115 109.0(2) . . ?
C112 O111 Li2 112.9(2) . . ?
C115 O111 Li2 137.8(2) . . ?
O111 C112 C113 105.4(3) . . ?
O111 C112 H11A 110.7 . . ?
C113 C112 H11A 110.7 . . ?
O111 C112 H11B 110.7 . . ?
C113 C112 H11B 110.7 . . ?
H11A C112 H11B 108.8 . . ?
C114 C113 C112 102.5(3) . . ?
C114 C113 H11C 111.3 . . ?
C112 C113 H11C 111.3 . . ?
C114 C113 H11D 111.3 . . ?
C112 C113 H11D 111.3 . . ?
H11C C113 H11D 109.2 . . ?
C115 C114 C113 102.9(3) . . ?
C115 C114 H11E 111.2 . . ?
C113 C114 H11E 111.2 . . ?
C115 C114 H11F 111.2 . . ?
C113 C114 H11F 111.2 . . ?
H11E C114 H11F 109.1 . . ?
O111 C115 C114 107.0(3) . . ?
O111 C115 H11G 110.3 . . ?
C114 C115 H11G 110.3 . . ?
O111 C115 H11H 110.3 . . ?
C114 C115 H11H 110.3 . . ?
H11G C115 H11H 108.6 . . ?
C150 N121 C160 103.8(2) . . ?
C150 N121 Li2 118.6(2) . . ?
C160 N121 Li2 137.1(2) . . ?
C144 N131 C132 116.2(2) . . ?
C144 N131 Li2 120.7(2) . . ?
C132 N131 Li2 123.0(2) . . ?
C137 C132 C133 121.6(3) . . ?
C137 C132 N131 118.6(3) . . ?
C133 C132 N131 119.6(2) . . ?
C134 C133 C132 117.7(3) . . ?
C134 C133 C138 121.7(3) . . ?
C132 C133 C138 120.5(3) . . ?
C133 C134 C135 121.8(3) . . ?
C133 C134 H134 119.1 . . ?
C135 C134 H134 119.1 . . ?
C136 C135 C134 119.4(3) . . ?
C136 C135 H135 120.3 . . ?
C134 C135 H135 120.3 . . ?
C135 C136 C137 122.1(3) . . ?
C135 C136 H136 119.0 . . ?
C137 C136 H136 119.0 . . ?
C136 C137 C132 117.4(3) . . ?
C136 C137 C141 120.6(3) . . ?
C132 C137 C141 122.0(3) . . ?
C133 C138 C140 112.6(3) . . ?
C133 C138 C139 110.9(3) . . ?
C140 C138 C139 110.5(3) . . ?
C133 C138 H138 107.6 . . ?
C140 C138 H138 107.6 . . ?
C139 C138 H138 107.6 . . ?
C138 C139 H13C 109.5 . . ?
C138 C139 H13D 109.5 . . ?
H13C C139 H13D 109.5 . . ?
C138 C139 H13E 109.5 . . ?
H13C C139 H13E 109.5 . . ?
H13D C139 H13E 109.5 . . ?
C138 C140 H14C 109.5 . . ?
C138 C140 H14D 109.5 . . ?
H14C C140 H14D 109.5 . . ?
C138 C140 H14E 109.5 . . ?
H14C C140 H14E 109.5 . . ?
H14D C140 H14E 109.5 . . ?
C137 C141 C142 113.8(3) . . ?
C137 C141 C143 111.0(3) . . ?
C142 C141 C143 109.4(3) . . ?
C137 C141 H141 107.5 . . ?
C142 C141 H141 107.5 . . ?
C143 C141 H141 107.5 . . ?
C141 C142 H14F 109.5 . . ?
C141 C142 H14G 109.5 . . ?
H14F C142 H14G 109.5 . . ?
C141 C142 H14H 109.5 . . ?
H14F C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C141 C143 H14I 109.5 . . ?
C141 C143 H14J 109.5 . . ?
H14I C143 H14J 109.5 . . ?
C141 C143 H14K 109.5 . . ?
H14I C143 H14K 109.5 . . ?
H14J C143 H14K 109.5 . . ?
N131 C144 C145 126.3(3) . . ?
N131 C144 H144 116.8 . . ?
C145 C144 H144 116.8 . . ?
C146 C145 C150 117.6(3) . . ?
C146 C145 C144 116.5(2) . . ?
C150 C145 C144 125.5(2) . . ?
C147 C146 C145 124.5(3) . . ?
C147 C146 H146 117.8 . . ?
C145 C146 H146 117.8 . . ?
C146 C147 C148 117.3(2) . . ?
C146 C147 C151 122.8(2) . . ?
C148 C147 C151 119.9(3) . . ?
C149 C148 C147 120.3(3) . . ?
C149 C148 H148 119.9 . . ?
C147 C148 H148 119.9 . . ?
C148 C149 C150 122.0(2) . . ?
C148 C149 C155 132.6(3) . . ?
C150 C149 C155 105.4(2) . . ?
N121 C150 C145 128.7(3) . . ?
N121 C150 C149 112.9(2) . . ?
C145 C150 C149 118.4(2) . . ?
C152 C151 C153 108.0(2) . . ?
C152 C151 C147 111.3(2) . . ?
C153 C151 C147 111.2(2) . . ?
C152 C151 C154 108.3(2) . . ?
C153 C151 C154 109.3(3) . . ?
C147 C151 C154 108.6(2) . . ?
C151 C152 H15C 109.5 . . ?
C151 C152 H15D 109.5 . . ?
H15C C152 H15D 109.5 . . ?
C151 C152 H15E 109.5 . . ?
H15C C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
C151 C153 H15F 109.5 . . ?
C151 C153 H15G 109.5 . . ?
H15F C153 H15G 109.5 . . ?
C151 C153 H15H 109.5 . . ?
H15F C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C151 C154 H15I 109.5 . . ?
C151 C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?
C151 C154 H15K 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C156 C155 C160 121.8(2) . . ?
C156 C155 C149 133.5(3) . . ?
C160 C155 C149 104.7(2) . . ?
C155 C156 C157 120.7(3) . . ?
C155 C156 H156 119.7 . . ?
C157 C156 H156 119.7 . . ?
C158 C157 C156 117.3(3) . . ?
C158 C157 C161 123.0(2) . . ?
C156 C157 C161 119.6(2) . . ?
C157 C158 C159 123.9(2) . . ?
C157 C158 H158 118.0 . . ?
C159 C158 H158 118.0 . . ?
C158 C159 C160 118.2(2) . . ?
C158 C159 C165 120.4(2) . . ?
C160 C159 C165 121.4(3) . . ?
N121 C160 C159 128.8(3) . . ?
N121 C160 C155 113.1(2) . . ?
C159 C160 C155 118.1(2) . . ?
C163 C161 C162 109.2(3) . . ?
C163 C161 C164 107.6(3) . . ?
C162 C161 C164 107.7(3) . . ?
C163 C161 C157 109.8(3) . . ?
C162 C161 C157 110.0(2) . . ?
C164 C161 C157 112.4(2) . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
H16A C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
H16D C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C161 C164 H16G 109.5 . . ?
C161 C164 H16H 109.5 . . ?
H16G C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
H16G C164 H16I 109.5 . . ?
H16H C164 H16I 109.5 . . ?
N166 C165 C159 121.4(3) . . ?
N166 C165 H165 119.3 . . ?
C159 C165 H165 119.3 . . ?
C165 N166 C167 119.8(3) . . ?
C172 C167 C168 121.9(3) . . ?
C172 C167 N166 117.7(3) . . ?
C168 C167 N166 120.0(3) . . ?
C169 C168 C167 117.8(3) . . ?
C169 C168 C173 121.3(3) . . ?
C167 C168 C173 120.9(3) . . ?
C170 C169 C168 120.9(4) . . ?
C170 C169 H169 119.5 . . ?
C168 C169 H169 119.5 . . ?
C171 C170 C169 121.3(3) . . ?
C171 C170 H170 119.4 . . ?
C169 C170 H170 119.4 . . ?
C170 C171 C172 120.5(3) . . ?
C170 C171 H171 119.7 . . ?
C172 C171 H171 119.7 . . ?
C171 C172 C167 117.5(3) . . ?
C171 C172 C176 121.8(3) . . ?
C167 C172 C176 120.7(3) . . ?
C174 C173 C175 110.2(3) . . ?
C174 C173 C168 110.0(3) . . ?
C175 C173 C168 114.8(3) . . ?
C174 C173 H173 107.2 . . ?
C175 C173 H173 107.2 . . ?
C168 C173 H173 107.2 . . ?
C173 C174 H17A 109.5 . . ?
C173 C174 H17B 109.5 . . ?
H17A C174 H17B 109.5 . . ?
C173 C174 H17C 109.5 . . ?
H17A C174 H17C 109.5 . . ?
H17B C174 H17C 109.5 . . ?
C173 C175 H17D 109.5 . . ?
C173 C175 H17E 109.5 . . ?
H17D C175 H17E 109.5 . . ?
C173 C175 H17F 109.5 . . ?
H17D C175 H17F 109.5 . . ?
H17E C175 H17F 109.5 . . ?
C178 C176 C177 108.9(4) . . ?
C178 C176 C172 110.9(3) . . ?
C177 C176 C172 113.2(3) . . ?
C178 C176 H176 107.9 . . ?
C177 C176 H176 107.9 . . ?
C172 C176 H176 107.9 . . ?
C176 C177 H17G 109.5 . . ?
C176 C177 H17H 109.5 . . ?
H17G C177 H17H 109.5 . . ?
C176 C177 H17I 109.5 . . ?
H17G C177 H17I 109.5 . . ?
H17H C177 H17I 109.5 . . ?
C176 C178 H17J 109.5 . . ?
C176 C178 H17K 109.5 . . ?
H17J C178 H17K 109.5 . . ?
C176 C178 H17L 109.5 . . ?
H17J C178 H17L 109.5 . . ?
H17K C178 H17L 109.5 . . ?
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 O1B 1.946(6) . ?
Li1 O1A 1.946(6) . ?
Li1 N21 1.965(5) . ?
Li1 O11 2.036(6) . ?
Li1 N31 2.083(6) . ?
O1A C5A 1.392(12) . ?
O1A C2A 1.451(19) . ?
C2A C3A 1.518(16) . ?
C2A C5A 1.88(2) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.164(16) . ?
C3A C5A 1.96(2) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.487(12) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
O1B C2B 1.431(14) . ?
O1B C5B 1.490(9) . ?
C2B C3B 1.520(12) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.685(12) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.521(10) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
O11 C15 1.441(4) . ?
O11 C12 1.446(4) . ?
C12 C13 1.531(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.505(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.505(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N21 C50 1.381(3) . ?
N21 C60 1.394(3) . ?
N31 C44 1.295(4) . ?
N31 C32 1.432(4) . ?
C32 C37 1.407(4) . ?
C32 C33 1.416(4) . ?
C33 C34 1.392(5) . ?
C33 C38 1.530(5) . ?
C34 C35 1.369(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36 0.9500 . ?
C37 C41 1.509(5) . ?
C38 C39 1.534(5) . ?
C38 C40 1.539(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.524(5) . ?
C41 C42 1.533(5) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.440(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.407(4) . ?
C45 C50 1.427(4) . ?
C46 C47 1.398(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(4) . ?
C47 C51 1.537(4) . ?
C48 C49 1.396(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.423(4) . ?
C49 C55 1.444(4) . ?
C51 C52 1.525(4) . ?
C51 C54 1.531(4) . ?
C51 C53 1.545(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.386(4) . ?
C55 C60 1.426(4) . ?
C56 C57 1.405(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(4) . ?
C57 C61 1.536(4) . ?
C58 C59 1.405(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.404(4) . ?
C59 C65 1.480(4) . ?
C61 C63 1.525(4) . ?
C61 C62 1.526(4) . ?
C61 C64 1.537(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 N66 1.273(3) . ?
C65 H65 0.9500 . ?
N66 C67 1.424(4) . ?
C67 C68 1.400(4) . ?
C67 C72 1.402(4) . ?
C68 C69 1.389(4) . ?
C68 C73 1.520(5) . ?
C69 C70 1.381(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.361(5) . ?
C70 H70 0.9500 . ?
C71 C72 1.397(4) . ?
C71 H71 0.9500 . ?
C72 C76B 1.432(16) . ?
C72 C76A 1.581(7) . ?
C73 C74 1.525(6) . ?
C73 C75 1.544(5) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76A C77A 1.520(8) . ?
C76A C78A 1.539(8) . ?
C76A H76A 1.0000 . ?
C77A H77A 0.9800 . ?
C77A H77B 0.9800 . ?
C77A H77C 0.9800 . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C76B C78B 1.523(18) . ?
C76B C77B 1.523(19) . ?
C76B H76B 1.0000 . ?
C77B H77D 0.9800 . ?
C77B H77E 0.9800 . ?
C77B H77F 0.9800 . ?
C78B H78D 0.9800 . ?
C78B H78E 0.9800 . ?
C78B H78F 0.9800 . ?
Li2 O101 1.980(5) . ?
Li2 O111 1.983(5) . ?
Li2 N121 1.987(6) . ?
Li2 N131 2.094(5) . ?
O101 C105 1.442(4) . ?
O101 C102 1.442(4) . ?
C102 C103 1.499(5) . ?
C102 H10A 0.9900 . ?
C102 H10B 0.9900 . ?
C103 C104 1.489(6) . ?
C103 H10C 0.9900 . ?
C103 H10D 0.9900 . ?
C104 C105 1.491(5) . ?
C104 H10E 0.9900 . ?
C104 H10F 0.9900 . ?
C105 H10G 0.9900 . ?
C105 H10H 0.9900 . ?
O111 C112 1.441(4) . ?
O111 C115 1.447(4) . ?
C112 C113 1.516(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C113 C114 1.511(5) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C114 C115 1.510(5) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
N121 C150 1.385(3) . ?
N121 C160 1.388(3) . ?
N131 C144 1.288(3) . ?
N131 C132 1.441(4) . ?
C132 C137 1.410(4) . ?
C132 C133 1.412(4) . ?
C133 C134 1.389(4) . ?
C133 C138 1.512(4) . ?
C134 C135 1.389(5) . ?
C134 H134 0.9500 . ?
C135 C136 1.372(5) . ?
C135 H135 0.9500 . ?
C136 C137 1.399(4) . ?
C136 H136 0.9500 . ?
C137 C141 1.517(4) . ?
C138 C140 1.534(5) . ?
C138 C139 1.535(5) . ?
C138 H138 1.0000 . ?
C139 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C139 H13E 0.9800 . ?
C140 H14C 0.9800 . ?
C140 H14D 0.9800 . ?
C140 H14E 0.9800 . ?
C141 C142 1.533(4) . ?
C141 C143 1.533(5) . ?
C141 H141 1.0000 . ?
C142 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C143 H14J 0.9800 . ?
C143 H14K 0.9800 . ?
C144 C145 1.448(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.408(4) . ?
C145 C150 1.420(4) . ?
C146 C147 1.395(4) . ?
C146 H146 0.9500 . ?
C147 C148 1.404(4) . ?
C147 C151 1.539(4) . ?
C148 C149 1.394(4) . ?
C148 H148 0.9500 . ?
C149 C150 1.424(4) . ?
C149 C155 1.442(4) . ?
C151 C152 1.528(4) . ?
C151 C153 1.533(4) . ?
C151 C154 1.546(4) . ?
C152 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 C156 1.387(4) . ?
C155 C160 1.426(4) . ?
C156 C157 1.400(4) . ?
C156 H156 0.9500 . ?
C157 C158 1.396(4) . ?
C157 C161 1.535(4) . ?
C158 C159 1.403(4) . ?
C158 H158 0.9500 . ?
C159 C160 1.414(4) . ?
C159 C165 1.477(4) . ?
C161 C163 1.528(4) . ?
C161 C162 1.529(5) . ?
C161 C164 1.530(4) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C164 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C165 N166 1.264(3) . ?
C165 H165 0.9500 . ?
N166 C167 1.425(4) . ?
C167 C172 1.412(4) . ?
C167 C168 1.412(5) . ?
C168 C169 1.394(4) . ?
C168 C173 1.537(5) . ?
C169 C170 1.378(5) . ?
C169 H169 0.9500 . ?
C170 C171 1.377(5) . ?
C170 H170 0.9500 . ?
C171 C172 1.408(5) . ?
C171 H171 0.9500 . ?
C172 C176 1.533(5) . ?
C173 C174 1.519(5) . ?
C173 C175 1.525(5) . ?
C173 H173 1.0000 . ?
C174 H17A 0.9800 . ?
C174 H17B 0.9800 . ?
C174 H17C 0.9800 . ?
C175 H17D 0.9800 . ?
C175 H17E 0.9800 . ?
C175 H17F 0.9800 . ?
C176 C178 1.520(5) . ?
C176 C177 1.532(5) . ?
C176 H176 1.0000 . ?
C177 H17G 0.9800 . ?
C177 H17H 0.9800 . ?
C177 H17I 0.9800 . ?
C178 H17J 0.9800 . ?
C178 H17K 0.9800 . ?
C178 H17L 0.9800 . ?
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
C5A O1A C2A C3A -38.1(12) . . . . ?
Li1 O1A C2A C3A -179.7(7) . . . . ?
Li1 O1A C2A C5A -141.6(8) . . . . ?
O1A C2A C3A C4A 6.9(17) . . . . ?
C5A C2A C3A C4A -22.0(12) . . . . ?
O1A C2A C3A C5A 28.9(9) . . . . ?
C2A C3A C4A C5A 26.5(14) . . . . ?
C2A O1A C5A C4A 58.6(11) . . . . ?
Li1 O1A C5A C4A -163.3(5) . . . . ?
Li1 O1A C5A C2A 138.2(10) . . . . ?
C2A O1A C5A C3A 27.1(9) . . . . ?
Li1 O1A C5A C3A 165.3(6) . . . . ?
C3A C4A C5A O1A -61.9(14) . . . . ?
C3A C4A C5A C2A -20.3(11) . . . . ?
C3A C2A C5A O1A 141.0(12) . . . . ?
O1A C2A C5A C4A -124.6(11) . . . . ?
C3A C2A C5A C4A 16.5(9) . . . . ?
O1A C2A C5A C3A -141.0(12) . . . . ?
C5B O1B C2B C3B -3.0(11) . . . . ?
Li1 O1B C2B C3B 165.6(6) . . . . ?
O1B C2B C3B C4B 19.7(9) . . . . ?
C2B C3B C4B C5B -30.2(9) . . . . ?
C2B O1B C5B C4B -17.1(10) . . . . ?
Li1 O1B C5B C4B 175.8(4) . . . . ?
C3B C4B C5B O1B 27.1(8) . . . . ?
C15 O11 C12 C13 -34.2(3) . . . . ?
Li1 O11 C12 C13 105.1(3) . . . . ?
O11 C12 C13 C14 17.7(4) . . . . ?
C12 C13 C14 C15 4.9(4) . . . . ?
C12 O11 C15 C14 37.9(3) . . . . ?
Li1 O11 C15 C14 -103.3(3) . . . . ?
C13 C14 C15 O11 -26.1(4) . . . . ?
C44 N31 C32 C37 -116.3(3) . . . . ?
Li1 N31 C32 C37 60.9(4) . . . . ?
C44 N31 C32 C33 66.0(3) . . . . ?
Li1 N31 C32 C33 -116.8(3) . . . . ?
C37 C32 C33 C34 1.4(4) . . . . ?
N31 C32 C33 C34 179.1(3) . . . . ?
C37 C32 C33 C38 -176.7(3) . . . . ?
N31 C32 C33 C38 0.9(4) . . . . ?
C32 C33 C34 C35 -0.3(5) . . . . ?
C38 C33 C34 C35 177.9(3) . . . . ?
C33 C34 C35 C36 -0.6(6) . . . . ?
C34 C35 C36 C37 0.5(6) . . . . ?
C35 C36 C37 C32 0.6(5) . . . . ?
C35 C36 C37 C41 176.3(3) . . . . ?
C33 C32 C37 C36 -1.5(4) . . . . ?
N31 C32 C37 C36 -179.2(3) . . . . ?
C33 C32 C37 C41 -177.4(3) . . . . ?
N31 C32 C37 C41 4.9(4) . . . . ?
C34 C33 C38 C39 68.4(4) . . . . ?
C32 C33 C38 C39 -113.5(3) . . . . ?
C34 C33 C38 C40 -55.2(4) . . . . ?
C32 C33 C38 C40 122.9(3) . . . . ?
C36 C37 C41 C43 -87.9(4) . . . . ?
C32 C37 C41 C43 87.8(4) . . . . ?
C36 C37 C41 C42 36.4(5) . . . . ?
C32 C37 C41 C42 -147.9(4) . . . . ?
C32 N31 C44 C45 -173.5(3) . . . . ?
Li1 N31 C44 C45 9.0(4) . . . . ?
N31 C44 C45 C46 -173.1(3) . . . . ?
N31 C44 C45 C50 10.1(5) . . . . ?
C50 C45 C46 C47 -1.1(4) . . . . ?
C44 C45 C46 C47 -178.1(3) . . . . ?
C45 C46 C47 C48 -0.4(4) . . . . ?
C45 C46 C47 C51 177.1(3) . . . . ?
C46 C47 C48 C49 1.1(4) . . . . ?
C51 C47 C48 C49 -176.5(3) . . . . ?
C47 C48 C49 C50 -0.4(4) . . . . ?
C47 C48 C49 C55 179.0(3) . . . . ?
C60 N21 C50 C49 0.0(3) . . . . ?
Li1 N21 C50 C49 156.1(3) . . . . ?
C60 N21 C50 C45 179.5(3) . . . . ?
Li1 N21 C50 C45 -24.4(4) . . . . ?
C48 C49 C50 N21 178.5(2) . . . . ?
C55 C49 C50 N21 -1.0(3) . . . . ?
C48 C49 C50 C45 -1.1(4) . . . . ?
C55 C49 C50 C45 179.4(2) . . . . ?
C46 C45 C50 N21 -177.7(3) . . . . ?
C44 C45 C50 N21 -1.0(5) . . . . ?
C46 C45 C50 C49 1.7(4) . . . . ?
C44 C45 C50 C49 178.5(3) . . . . ?
C48 C47 C51 C52 -58.5(3) . . . . ?
C46 C47 C51 C52 124.1(3) . . . . ?
C48 C47 C51 C54 -178.6(3) . . . . ?
C46 C47 C51 C54 4.0(4) . . . . ?
C48 C47 C51 C53 61.6(3) . . . . ?
C46 C47 C51 C53 -115.8(3) . . . . ?
C48 C49 C55 C56 3.7(5) . . . . ?
C50 C49 C55 C56 -176.9(3) . . . . ?
C48 C49 C55 C60 -177.8(3) . . . . ?
C50 C49 C55 C60 1.6(3) . . . . ?
C60 C55 C56 C57 -0.5(4) . . . . ?
C49 C55 C56 C57 177.8(3) . . . . ?
C55 C56 C57 C58 1.7(4) . . . . ?
C55 C56 C57 C61 -179.5(3) . . . . ?
C56 C57 C58 C59 -0.9(4) . . . . ?
C61 C57 C58 C59 -179.7(3) . . . . ?
C57 C58 C59 C60 -1.1(4) . . . . ?
C57 C58 C59 C65 175.4(3) . . . . ?
C50 N21 C60 C59 179.5(3) . . . . ?
Li1 N21 C60 C59 31.8(5) . . . . ?
C50 N21 C60 C55 1.1(3) . . . . ?
Li1 N21 C60 C55 -146.5(3) . . . . ?
C58 C59 C60 N21 -176.0(3) . . . . ?
C65 C59 C60 N21 7.6(4) . . . . ?
C58 C59 C60 C55 2.3(4) . . . . ?
C65 C59 C60 C55 -174.1(2) . . . . ?
C56 C55 C60 N21 177.0(2) . . . . ?
C49 C55 C60 N21 -1.8(3) . . . . ?
C56 C55 C60 C59 -1.6(4) . . . . ?
C49 C55 C60 C59 179.7(2) . . . . ?
C58 C57 C61 C63 -122.3(3) . . . . ?
C56 C57 C61 C63 58.9(4) . . . . ?
C58 C57 C61 C62 -2.1(4) . . . . ?
C56 C57 C61 C62 179.1(3) . . . . ?
C58 C57 C61 C64 117.9(3) . . . . ?
C56 C57 C61 C64 -60.8(3) . . . . ?
C60 C59 C65 N66 -176.3(3) . . . . ?
C58 C59 C65 N66 7.3(4) . . . . ?
C59 C65 N66 C67 -172.7(3) . . . . ?
C65 N66 C67 C68 75.8(4) . . . . ?
C65 N66 C67 C72 -110.8(3) . . . . ?
C72 C67 C68 C69 7.1(5) . . . . ?
N66 C67 C68 C69 -179.7(3) . . . . ?
C72 C67 C68 C73 -169.4(3) . . . . ?
N66 C67 C68 C73 3.8(4) . . . . ?
C67 C68 C69 C70 -3.1(5) . . . . ?
C73 C68 C69 C70 173.5(3) . . . . ?
C68 C69 C70 C71 -1.8(5) . . . . ?
C69 C70 C71 C72 2.8(5) . . . . ?
C70 C71 C72 C67 1.2(5) . . . . ?
C70 C71 C72 C76B 160.5(7) . . . . ?
C70 C71 C72 C76A -168.1(4) . . . . ?
C68 C67 C72 C71 -6.2(5) . . . . ?
N66 C67 C72 C71 -179.5(3) . . . . ?
C68 C67 C72 C76B -165.8(7) . . . . ?
N66 C67 C72 C76B 20.9(8) . . . . ?
C68 C67 C72 C76A 162.8(3) . . . . ?
N66 C67 C72 C76A -10.4(5) . . . . ?
C69 C68 C73 C74 77.5(4) . . . . ?
C67 C68 C73 C74 -106.2(4) . . . . ?
C69 C68 C73 C75 -45.9(5) . . . . ?
C67 C68 C73 C75 130.5(3) . . . . ?
C71 C72 C76A C77A 49.4(6) . . . . ?
C67 C72 C76A C77A -119.5(5) . . . . ?
C71 C72 C76A C78A -73.0(5) . . . . ?
C67 C72 C76A C78A 118.1(5) . . . . ?
C71 C72 C76B C78B -72.9(13) . . . . ?
C67 C72 C76B C78B 86.4(13) . . . . ?
C71 C72 C76B C77B 51.9(12) . . . . ?
C67 C72 C76B C77B -148.8(9) . . . . ?
C105 O101 C102 C103 -1.8(4) . . . . ?
Li2 O101 C102 C103 -155.8(3) . . . . ?
O101 C102 C103 C104 22.7(5) . . . . ?
C102 C103 C104 C105 -34.1(5) . . . . ?
C102 O101 C105 C104 -19.9(4) . . . . ?
Li2 O101 C105 C104 138.8(3) . . . . ?
C103 C104 C105 O101 33.6(4) . . . . ?
C115 O111 C112 C113 18.9(4) . . . . ?
Li2 O111 C112 C113 -156.3(3) . . . . ?
O111 C112 C113 C114 -33.8(4) . . . . ?
C112 C113 C114 C115 35.1(4) . . . . ?
C112 O111 C115 C114 3.7(4) . . . . ?
Li2 O111 C115 C114 177.1(3) . . . . ?
C113 C114 C115 O111 -24.7(4) . . . . ?
C144 N131 C132 C137 -83.4(3) . . . . ?
Li2 N131 C132 C137 100.7(3) . . . . ?
C144 N131 C132 C133 100.3(3) . . . . ?
Li2 N131 C132 C133 -75.6(3) . . . . ?
C137 C132 C133 C134 1.0(4) . . . . ?
N131 C132 C133 C134 177.2(3) . . . . ?
C137 C132 C133 C138 179.2(3) . . . . ?
N131 C132 C133 C138 -4.5(4) . . . . ?
C132 C133 C134 C135 -1.0(4) . . . . ?
C138 C133 C134 C135 -179.2(3) . . . . ?
C133 C134 C135 C136 0.3(5) . . . . ?
C134 C135 C136 C137 0.6(5) . . . . ?
C135 C136 C137 C132 -0.6(4) . . . . ?
C135 C136 C137 C141 179.1(3) . . . . ?
C133 C132 C137 C136 -0.2(4) . . . . ?
N131 C132 C137 C136 -176.5(2) . . . . ?
C133 C132 C137 C141 -179.8(3) . . . . ?
N131 C132 C137 C141 3.9(4) . . . . ?
C134 C133 C138 C140 -36.4(4) . . . . ?
C132 C133 C138 C140 145.4(3) . . . . ?
C134 C133 C138 C139 87.9(4) . . . . ?
C132 C133 C138 C139 -90.2(3) . . . . ?
C136 C137 C141 C142 36.8(4) . . . . ?
C132 C137 C141 C142 -143.6(3) . . . . ?
C136 C137 C141 C143 -87.1(3) . . . . ?
C132 C137 C141 C143 92.5(3) . . . . ?
C132 N131 C144 C145 171.1(3) . . . . ?
Li2 N131 C144 C145 -12.9(4) . . . . ?
N131 C144 C145 C146 -176.5(3) . . . . ?
N131 C144 C145 C150 -3.6(5) . . . . ?
C150 C145 C146 C147 0.2(4) . . . . ?
C144 C145 C146 C147 173.7(3) . . . . ?
C145 C146 C147 C148 -1.3(4) . . . . ?
C145 C146 C147 C151 179.0(3) . . . . ?
C146 C147 C148 C149 1.0(4) . . . . ?
C151 C147 C148 C149 -179.3(3) . . . . ?
C147 C148 C149 C150 0.4(4) . . . . ?
C147 C148 C149 C155 -178.3(3) . . . . ?
C160 N121 C150 C145 -178.4(3) . . . . ?
Li2 N121 C150 C145 8.0(4) . . . . ?
C160 N121 C150 C149 0.2(3) . . . . ?
Li2 N121 C150 C149 -173.4(2) . . . . ?
C146 C145 C150 N121 179.6(3) . . . . ?
C144 C145 C150 N121 6.8(5) . . . . ?
C146 C145 C150 C149 1.1(4) . . . . ?
C144 C145 C150 C149 -171.7(3) . . . . ?
C148 C149 C150 N121 179.8(2) . . . . ?
C155 C149 C150 N121 -1.2(3) . . . . ?
C148 C149 C150 C145 -1.4(4) . . . . ?
C155 C149 C150 C145 177.5(2) . . . . ?
C146 C147 C151 C152 17.0(4) . . . . ?
C148 C147 C151 C152 -162.7(3) . . . . ?
C146 C147 C151 C153 137.5(3) . . . . ?
C148 C147 C151 C153 -42.3(4) . . . . ?
C146 C147 C151 C154 -102.1(3) . . . . ?
C148 C147 C151 C154 78.1(3) . . . . ?
C148 C149 C155 C156 0.6(5) . . . . ?
C150 C149 C155 C156 -178.2(3) . . . . ?
C148 C149 C155 C160 -179.5(3) . . . . ?
C150 C149 C155 C160 1.6(3) . . . . ?
C160 C155 C156 C157 -0.1(4) . . . . ?
C149 C155 C156 C157 179.7(3) . . . . ?
C155 C156 C157 C158 1.5(4) . . . . ?
C155 C156 C157 C161 179.0(3) . . . . ?
C156 C157 C158 C159 -1.2(4) . . . . ?
C161 C157 C158 C159 -178.6(3) . . . . ?
C157 C158 C159 C160 -0.5(4) . . . . ?
C157 C158 C159 C165 178.2(3) . . . . ?
C150 N121 C160 C159 -179.4(3) . . . . ?
Li2 N121 C160 C159 -7.6(5) . . . . ?
C150 N121 C160 C155 0.9(3) . . . . ?
Li2 N121 C160 C155 172.7(3) . . . . ?
C158 C159 C160 N121 -177.9(3) . . . . ?
C165 C159 C160 N121 3.4(4) . . . . ?
C158 C159 C160 C155 1.8(4) . . . . ?
C165 C159 C160 C155 -176.9(2) . . . . ?
C156 C155 C160 N121 178.2(2) . . . . ?
C149 C155 C160 N121 -1.7(3) . . . . ?
C156 C155 C160 C159 -1.5(4) . . . . ?
C149 C155 C160 C159 178.6(2) . . . . ?
C158 C157 C161 C163 114.6(3) . . . . ?
C156 C157 C161 C163 -62.8(4) . . . . ?
C158 C157 C161 C162 -125.2(3) . . . . ?
C156 C157 C161 C162 57.4(4) . . . . ?
C158 C157 C161 C164 -5.2(4) . . . . ?
C156 C157 C161 C164 177.5(3) . . . . ?
C158 C159 C165 N166 -2.3(4) . . . . ?
C160 C159 C165 N166 176.3(3) . . . . ?
C159 C165 N166 C167 179.7(3) . . . . ?
C165 N166 C167 C172 -96.4(3) . . . . ?
C165 N166 C167 C168 90.7(4) . . . . ?
C172 C167 C168 C169 2.0(5) . . . . ?
N166 C167 C168 C169 174.6(3) . . . . ?
C172 C167 C168 C173 -175.4(3) . . . . ?
N166 C167 C168 C173 -2.7(4) . . . . ?
C167 C168 C169 C170 -0.2(5) . . . . ?
C173 C168 C169 C170 177.1(3) . . . . ?
C168 C169 C170 C171 -1.0(5) . . . . ?
C169 C170 C171 C172 0.5(5) . . . . ?
C170 C171 C172 C167 1.1(5) . . . . ?
C170 C171 C172 C176 -177.9(3) . . . . ?
C168 C167 C172 C171 -2.4(5) . . . . ?
N166 C167 C172 C171 -175.2(3) . . . . ?
C168 C167 C172 C176 176.6(3) . . . . ?
N166 C167 C172 C176 3.8(4) . . . . ?
C169 C168 C173 C174 -103.8(4) . . . . ?
C167 C168 C173 C174 73.4(4) . . . . ?
C169 C168 C173 C175 21.1(5) . . . . ?
C167 C168 C173 C175 -161.7(3) . . . . ?
C171 C172 C176 C178 -95.5(4) . . . . ?
C167 C172 C176 C178 85.5(4) . . . . ?
C171 C172 C176 C177 27.3(5) . . . . ?
C167 C172 C176 C177 -151.7(4) . . . . ?
