#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/07/7010746.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_7010746
loop_
_publ_author_name
'Stender, Matthias'
'Wright, Robert J.'
'Eichler, Barrett E.'
'Prust, Jörg'
'Olmstead, Marilyn M.'
'Roesky, Herbert W.'
'Power, Philip P.'
_publ_section_title
;
 The synthesis and structure of lithium derivatives of the sterically
 encumbered β-diketiminate ligand [{(2,6-Pri2H3C6)N(CH3)C}2CH]--, and
 a modified synthesis of the aminoimine precursor
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3465
_journal_paper_doi               10.1039/b103149j
_journal_year                    2001
_chemical_formula_sum            'C354 H492 Li12 N24'
_chemical_formula_weight         5166.98
_chemical_name_common            '[NacNacLi]12*hexane'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.8393(11)
_cell_length_b                   16.7836(6)
_cell_length_c                   33.3750(11)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.34
_cell_measurement_theta_min      2.63
_cell_volume                     17022.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL v. 5.10'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 5.10'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 5.10'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 5.10'
_computing_structure_solution    'XS, Bruker SHELXTL v. 5.10'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1053
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            31158
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        <0.01
_diffrn_standards_number         '50 frames remeasured'
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS: an empirical absorption program by G. M. Sheldrick
using the method described by Blessing, R. H.; Acta Cryst.
A51, 1995, 33.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5636
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00166(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         31158
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1708
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          4.494
_refine_ls_shift/su_mean         0.091
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2448
_refine_ls_wR_factor_ref         0.2932
_reflns_number_gt                15015
_reflns_number_total             31158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103149j.txt
_cod_data_source_block           mas03n
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010746
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.6389(2) 0.2978(4) 0.5867(2) 0.0423(17) Uani 1 1 d . . .
N1 N 0.65760(10) 0.40164(17) 0.57963(9) 0.0317(7) Uani 1 1 d . . .
N2 N 0.67531(10) 0.23625(17) 0.56572(9) 0.0310(7) Uani 1 1 d . . .
C1 C 0.69158(13) 0.4136(2) 0.56834(11) 0.0315(9) Uani 1 1 d . . .
C2 C 0.71438(12) 0.3516(2) 0.55721(11) 0.0308(8) Uani 1 1 d . . .
H2 H 0.7380 0.3683 0.5494 0.037 Uiso 1 1 calc R . .
C3 C 0.70743(12) 0.2694(2) 0.55596(11) 0.0293(8) Uani 1 1 d . . .
C4 C 0.70768(15) 0.4977(2) 0.56693(14) 0.0433(10) Uani 1 1 d . . .
H4A H 0.6832 0.5305 0.5481 0.065 Uiso 1 1 calc R . .
H4B H 0.7311 0.4968 0.5555 0.065 Uiso 1 1 calc R . .
H4C H 0.7191 0.5201 0.5962 0.065 Uiso 1 1 calc R . .
C5 C 0.73833(14) 0.2183(2) 0.54360(14) 0.0409(10) Uani 1 1 d . . .
H5A H 0.7663 0.2131 0.5684 0.061 Uiso 1 1 calc R . .
H5B H 0.7435 0.2429 0.5193 0.061 Uiso 1 1 calc R . .
H5C H 0.7253 0.1654 0.5350 0.061 Uiso 1 1 calc R . .
C6 C 0.63531(13) 0.4692(2) 0.58798(12) 0.0359(9) Uani 1 1 d D . .
C7 C 0.60064(15) 0.5033(2) 0.55369(13) 0.0445(11) Uani 1 1 d D . .
C8 C 0.57745(17) 0.5666(3) 0.56261(16) 0.0581(13) Uani 1 1 d D . .
H8 H 0.5539 0.5909 0.5396 0.070 Uiso 1 1 calc R . .
C9 C 0.58838(19) 0.5938(3) 0.60398(17) 0.0638(15) Uani 1 1 d D . .
H9 H 0.5722 0.6365 0.6094 0.077 Uiso 1 1 calc R . .
C10 C 0.62264(17) 0.5602(3) 0.63814(16) 0.0587(13) Uani 1 1 d D . .
H10 H 0.6299 0.5797 0.6667 0.070 Uiso 1 1 calc R . .
C11 C 0.64661(15) 0.4969(2) 0.63019(14) 0.0476(11) Uani 1 1 d D . .
C12 C 0.68361(16) 0.4561(3) 0.66824(14) 0.0614(14) Uani 1 1 d D . .
H12 H 0.7022 0.4252 0.6559 0.074 Uiso 1 1 calc R . .
C13 C 0.7136(2) 0.5165(4) 0.70066(19) 0.104(2) Uani 1 1 d D . .
H13A H 0.6970 0.5434 0.7157 0.156 Uiso 1 1 calc R . .
H13B H 0.7240 0.5560 0.6851 0.156 Uiso 1 1 calc R . .
H13C H 0.7388 0.4887 0.7218 0.156 Uiso 1 1 calc R . .
C14 C 0.6645(2) 0.3980(3) 0.69067(17) 0.0787(18) Uani 1 1 d D . .
H14A H 0.6884 0.3715 0.7141 0.118 Uiso 1 1 calc R . .
H14B H 0.6470 0.3581 0.6698 0.118 Uiso 1 1 calc R . .
H14C H 0.6457 0.4266 0.7027 0.118 Uiso 1 1 calc R . .
C15 C 0.58850(15) 0.4738(3) 0.50741(13) 0.0468(11) Uani 1 1 d D . .
H15 H 0.6146 0.4447 0.5062 0.056 Uiso 1 1 calc R . .
C16 C 0.5776(2) 0.5401(3) 0.47441(16) 0.0737(16) Uani 1 1 d D . .
H16A H 0.5750 0.5183 0.4463 0.111 Uiso 1 1 calc R . .
H16B H 0.6010 0.5803 0.4838 0.111 Uiso 1 1 calc R . .
H16C H 0.5496 0.5648 0.4717 0.111 Uiso 1 1 calc R . .
C17 C 0.5508(2) 0.4159(3) 0.49488(17) 0.0817(18) Uani 1 1 d D . .
H17A H 0.5263 0.4397 0.5006 0.123 Uiso 1 1 calc R . .
H17B H 0.5603 0.3670 0.5119 0.123 Uiso 1 1 calc R . .
H17C H 0.5412 0.4033 0.4640 0.123 Uiso 1 1 calc R . .
C18 C 0.67104(12) 0.1526(2) 0.56679(12) 0.0304(9) Uani 1 1 d . . .
C19 C 0.64125(13) 0.1126(2) 0.53004(12) 0.0335(9) Uani 1 1 d . . .
C20 C 0.63330(14) 0.0316(2) 0.53400(14) 0.0411(10) Uani 1 1 d . . .
H20 H 0.6141 0.0032 0.5095 0.049 Uiso 1 1 calc R . .
C21 C 0.65309(15) -0.0077(2) 0.57308(14) 0.0418(10) Uani 1 1 d . . .
H21 H 0.6465 -0.0621 0.5755 0.050 Uiso 1 1 calc R . .
C22 C 0.68214(15) 0.0317(2) 0.60820(14) 0.0428(10) Uani 1 1 d . . .
H22 H 0.6961 0.0037 0.6347 0.051 Uiso 1 1 calc R . .
C23 C 0.69166(14) 0.1119(2) 0.60588(13) 0.0379(10) Uani 1 1 d . B .
C24 C 0.72261(15) 0.1550(3) 0.64567(14) 0.0493(11) Uani 1 1 d . . .
H24 H 0.7252 0.2038 0.6296 0.059 Uiso 1 1 calc R A 1
C25 C 0.69827(18) 0.1961(3) 0.67025(16) 0.0688(15) Uani 1 1 d . B .
H25A H 0.6875 0.1561 0.6852 0.103 Uiso 1 1 calc R . .
H25B H 0.6733 0.2259 0.6499 0.103 Uiso 1 1 calc R . .
H25C H 0.7182 0.2328 0.6915 0.103 Uiso 1 1 calc R . .
C26A C 0.7694(9) 0.1360(15) 0.6622(9) 0.206(12) Uiso 0.50 1 d P B 1
H26A H 0.7770 0.1134 0.6388 0.309 Uiso 0.50 1 calc PR B 1
H26B H 0.7762 0.0973 0.6858 0.309 Uiso 0.50 1 calc PR B 1
H26C H 0.7866 0.1847 0.6730 0.309 Uiso 0.50 1 calc PR B 1
C26B C 0.7612(3) 0.1072(5) 0.6740(3) 0.0338(19) Uiso 0.50 1 d P B 2
H26D H 0.7756 0.0824 0.6562 0.051 Uiso 0.50 1 calc PR B 2
H26E H 0.7512 0.0656 0.6887 0.051 Uiso 0.50 1 calc PR B 2
H26F H 0.7821 0.1421 0.6955 0.051 Uiso 0.50 1 calc PR B 2
C27 C 0.61741(15) 0.1549(2) 0.48735(13) 0.0429(10) Uani 1 1 d . . .
H27 H 0.6223 0.2135 0.4927 0.051 Uiso 1 1 calc R . .
C28 C 0.56799(15) 0.1404(3) 0.46901(15) 0.0572(13) Uani 1 1 d . . .
H28A H 0.5621 0.0843 0.4606 0.086 Uiso 1 1 calc R . .
H28B H 0.5540 0.1743 0.4436 0.086 Uiso 1 1 calc R . .
H28C H 0.5560 0.1530 0.4910 0.086 Uiso 1 1 calc R . .
C29 C 0.63587(16) 0.1315(3) 0.45329(14) 0.0582(13) Uani 1 1 d . . .
H29A H 0.6670 0.1467 0.4634 0.087 Uiso 1 1 calc R . .
H29B H 0.6194 0.1590 0.4260 0.087 Uiso 1 1 calc R . .
H29C H 0.6331 0.0738 0.4486 0.087 Uiso 1 1 calc R . .
Li2 Li 0.4756(2) 0.1491(4) 0.66762(19) 0.0363(15) Uani 1 1 d . . .
N3 N 0.48100(9) 0.11607(18) 0.72397(9) 0.0286(7) Uani 1 1 d . . .
N4 N 0.53395(9) 0.18746(17) 0.68096(9) 0.0269(7) Uani 1 1 d . . .
C30 C 0.51346(12) 0.1410(2) 0.75883(11) 0.0289(8) Uani 1 1 d . . .
C31 C 0.54999(12) 0.1840(2) 0.75759(11) 0.0283(8) Uani 1 1 d . . .
H31 H 0.5702 0.2029 0.7847 0.034 Uiso 1 1 calc R . .
C32 C 0.56023(12) 0.2024(2) 0.72162(11) 0.0264(8) Uani 1 1 d . . .
C33 C 0.51390(13) 0.1237(3) 0.80334(12) 0.0384(10) Uani 1 1 d . . .
H33A H 0.5071 0.1725 0.8156 0.058 Uiso 1 1 calc R . .
H33B H 0.5431 0.1044 0.8221 0.058 Uiso 1 1 calc R . .
H33C H 0.4918 0.0829 0.8012 0.058 Uiso 1 1 calc R . .
C34 C 0.60455(12) 0.2420(2) 0.73120(12) 0.0318(9) Uani 1 1 d . . .
H34A H 0.6198 0.2154 0.7147 0.048 Uiso 1 1 calc R . .
H34B H 0.6224 0.2380 0.7622 0.048 Uiso 1 1 calc R . .
H34C H 0.6001 0.2983 0.7228 0.048 Uiso 1 1 calc R . .
C35 C 0.44638(12) 0.0685(2) 0.72691(11) 0.0313(9) Uani 1 1 d . . .
C36 C 0.44661(12) -0.0149(2) 0.71849(11) 0.0341(9) Uani 1 1 d . . .
C37 C 0.41022(14) -0.0599(3) 0.71639(13) 0.0431(10) Uani 1 1 d . . .
H37 H 0.4099 -0.1155 0.7109 0.052 Uiso 1 1 calc R . .
C38 C 0.37496(14) -0.0255(3) 0.72205(14) 0.0499(12) Uani 1 1 d . . .
H38 H 0.3504 -0.0572 0.7202 0.060 Uiso 1 1 calc R . .
C39 C 0.37499(13) 0.0552(3) 0.73046(13) 0.0472(11) Uani 1 1 d . . .
H39 H 0.3505 0.0781 0.7347 0.057 Uiso 1 1 calc R . .
C40 C 0.41077(12) 0.1039(2) 0.73288(12) 0.0356(9) Uani 1 1 d . . .
C41 C 0.41018(13) 0.1928(3) 0.74109(13) 0.0426(10) Uani 1 1 d . . .
H41 H 0.4409 0.2129 0.7491 0.051 Uiso 1 1 calc R . .
C42 C 0.39583(19) 0.2124(3) 0.77900(18) 0.0720(16) Uani 1 1 d . . .
H42A H 0.3979 0.2699 0.7842 0.108 Uiso 1 1 calc R . .
H42B H 0.4151 0.1846 0.8051 0.108 Uiso 1 1 calc R . .
H42C H 0.3654 0.1950 0.7717 0.108 Uiso 1 1 calc R . .
C43 C 0.38099(16) 0.2372(3) 0.70000(16) 0.0652(14) Uani 1 1 d . . .
H43A H 0.3920 0.2280 0.6769 0.098 Uiso 1 1 calc R . .
H43B H 0.3816 0.2944 0.7061 0.098 Uiso 1 1 calc R . .
H43C H 0.3507 0.2176 0.6908 0.098 Uiso 1 1 calc R . .
C44 C 0.48594(14) -0.0541(2) 0.71301(13) 0.0409(10) Uani 1 1 d . . .
H44 H 0.5010 -0.0121 0.7023 0.049 Uiso 1 1 calc R . .
C45 C 0.51881(15) -0.0834(3) 0.75595(14) 0.0557(12) Uani 1 1 d . . .
H45A H 0.5263 -0.0399 0.7771 0.084 Uiso 1 1 calc R . .
H45B H 0.5455 -0.1018 0.7522 0.084 Uiso 1 1 calc R . .
H45C H 0.5059 -0.1276 0.7664 0.084 Uiso 1 1 calc R . .
C46 C 0.47348(17) -0.1217(3) 0.67971(16) 0.0574(13) Uani 1 1 d . . .
H46A H 0.4624 -0.1671 0.6910 0.086 Uiso 1 1 calc R . .
H46B H 0.4995 -0.1380 0.6741 0.086 Uiso 1 1 calc R . .
H46C H 0.4506 -0.1032 0.6527 0.086 Uiso 1 1 calc R . .
C47 C 0.54720(11) 0.2060(2) 0.64632(11) 0.0275(8) Uani 1 1 d . . .
C48 C 0.56114(11) 0.1430(2) 0.62646(11) 0.0281(8) Uani 1 1 d . . .
C49 C 0.57239(12) 0.1604(2) 0.59132(12) 0.0346(9) Uani 1 1 d . . .
H49 H 0.5827 0.1190 0.5781 0.042 Uiso 1 1 calc R . .
C50 C 0.56884(13) 0.2376(2) 0.57519(12) 0.0372(10) Uani 1 1 d . . .
H50 H 0.5766 0.2486 0.5510 0.045 Uiso 1 1 calc R . .
C51 C 0.55414(14) 0.2985(2) 0.59419(13) 0.0400(10) Uani 1 1 d . . .
H51 H 0.5520 0.3510 0.5830 0.048 Uiso 1 1 calc R . .
C52 C 0.54243(13) 0.2841(2) 0.62964(12) 0.0327(9) Uani 1 1 d . . .
C53 C 0.52152(14) 0.3480(2) 0.64783(13) 0.0400(10) Uani 1 1 d . . .
H53 H 0.5317 0.3391 0.6798 0.048 Uiso 1 1 calc R . .
C54 C 0.47099(15) 0.3388(3) 0.62854(13) 0.0469(11) Uani 1 1 d . . .
H54A H 0.4577 0.3795 0.6408 0.070 Uiso 1 1 calc R . .
H54B H 0.4630 0.2858 0.6355 0.070 Uiso 1 1 calc R . .
H54C H 0.4601 0.3453 0.5970 0.070 Uiso 1 1 calc R . .
C55 C 0.5341(2) 0.4323(3) 0.64091(19) 0.0697(15) Uani 1 1 d . . .
H55A H 0.5663 0.4374 0.6529 0.105 Uiso 1 1 calc R . .
H55B H 0.5215 0.4699 0.6555 0.105 Uiso 1 1 calc R . .
H55C H 0.5228 0.4441 0.6098 0.105 Uiso 1 1 calc R . .
C56 C 0.56220(13) 0.0572(2) 0.64277(12) 0.0350(9) Uani 1 1 d . . .
H56 H 0.5377 0.0520 0.6535 0.042 Uiso 1 1 calc R . .
C57 C 0.55493(14) -0.0066(2) 0.60799(13) 0.0430(10) Uani 1 1 d . . .
H57A H 0.5805 -0.0083 0.5996 0.065 Uiso 1 1 calc R . .
H57B H 0.5285 0.0063 0.5826 0.065 Uiso 1 1 calc R . .
H57C H 0.5512 -0.0586 0.6195 0.065 Uiso 1 1 calc R . .
C58 C 0.60491(15) 0.0402(3) 0.68084(13) 0.0475(11) Uani 1 1 d . . .
H58A H 0.6040 -0.0138 0.6916 0.071 Uiso 1 1 calc R . .
H58B H 0.6086 0.0788 0.7040 0.071 Uiso 1 1 calc R . .
H58C H 0.6297 0.0447 0.6715 0.071 Uiso 1 1 calc R . .
Li3 Li 0.3072(2) 0.1031(4) 0.4493(2) 0.0433(17) Uani 1 1 d . . .
N5 N 0.26629(10) 0.17369(18) 0.40911(10) 0.0318(7) Uani 1 1 d . . .
N6 N 0.33483(10) 0.17114(17) 0.49797(9) 0.0295(7) Uani 1 1 d . . .
C59 C 0.26111(12) 0.2467(2) 0.42133(12) 0.0338(9) Uani 1 1 d . . .
C60 C 0.28729(13) 0.2800(2) 0.46203(12) 0.0347(9) Uani 1 1 d . . .
H60 H 0.2812 0.3342 0.4658 0.042 Uiso 1 1 calc R . .
C61 C 0.32062(13) 0.2457(2) 0.49739(12) 0.0326(9) Uani 1 1 d . . .
C62 C 0.22462(15) 0.2991(3) 0.39238(16) 0.0593(13) Uani 1 1 d . . .
H62A H 0.2289 0.3090 0.3653 0.089 Uiso 1 1 calc R . .
H62B H 0.2249 0.3498 0.4070 0.089 Uiso 1 1 calc R . .
H62C H 0.1963 0.2725 0.3860 0.089 Uiso 1 1 calc R . .
C63 C 0.33939(14) 0.2975(2) 0.53765(13) 0.0384(10) Uani 1 1 d . . .
H63A H 0.3263 0.2820 0.5584 0.058 Uiso 1 1 calc R . .
H63B H 0.3326 0.3535 0.5296 0.058 Uiso 1 1 calc R . .
H63C H 0.3714 0.2904 0.5508 0.058 Uiso 1 1 calc R . .
C64 C 0.23667(13) 0.1429(2) 0.36915(13) 0.0382(10) Uani 1 1 d . . .
C65 C 0.24172(19) 0.1576(3) 0.33044(15) 0.0609(14) Uani 1 1 d . . .
C66 C 0.2113(3) 0.1207(3) 0.29244(16) 0.094(2) Uani 1 1 d . . .
H66 H 0.2131 0.1301 0.2651 0.112 Uiso 1 1 calc R . .
C67 C 0.1783(2) 0.0699(3) 0.2958(3) 0.104(3) Uani 1 1 d . . .
H67 H 0.1576 0.0462 0.2704 0.125 Uiso 1 1 calc R . .
C68 C 0.1757(2) 0.0552(4) 0.3336(3) 0.096(2) Uani 1 1 d . . .
H68 H 0.1540 0.0193 0.3351 0.115 Uiso 1 1 calc R . .
C69 C 0.20372(15) 0.0903(3) 0.37059(18) 0.0618(14) Uani 1 1 d . D .
C70 C 0.2002(3) 0.0674(5) 0.4140(3) 0.115(3) Uani 1 1 d . . .
H70 H 0.2253 0.1027 0.4313 0.137 Uiso 1 1 calc R C 1
C71A C 0.1653(5) 0.1288(10) 0.4140(5) 0.113(5) Uiso 0.50 1 d P D 1
H71A H 0.1625 0.1700 0.3923 0.169 Uiso 0.50 1 calc PR D 1
H71B H 0.1743 0.1534 0.4427 0.169 Uiso 0.50 1 calc PR D 1
H71C H 0.1369 0.1020 0.4070 0.169 Uiso 0.50 1 calc PR D 1
C71B C 0.1594(4) 0.0666(8) 0.4231(4) 0.087(4) Uiso 0.50 1 d P D 2
H71D H 0.1420 0.1144 0.4107 0.131 Uiso 0.50 1 calc PR D 2
H71E H 0.1670 0.0659 0.4545 0.131 Uiso 0.50 1 calc PR D 2
H71F H 0.1421 0.0190 0.4101 0.131 Uiso 0.50 1 calc PR D 2
C72 C 0.2236(3) -0.0033(6) 0.4326(2) 0.138(3) Uani 1 1 d . D .
H72A H 0.2328 -0.0010 0.4642 0.207 Uiso 1 1 calc R . .
H72B H 0.2495 -0.0081 0.4251 0.207 Uiso 1 1 calc R . .
H72C H 0.2044 -0.0496 0.4215 0.207 Uiso 1 1 calc R . .
C73 C 0.2781(2) 0.2107(3) 0.32858(18) 0.0754(17) Uani 1 1 d . . .
H73 H 0.2870 0.2477 0.3539 0.090 Uiso 1 1 calc R . .
C74 C 0.2647(3) 0.2605(4) 0.2876(2) 0.119(3) Uani 1 1 d . . .
H74A H 0.2865 0.3025 0.2913 0.179 Uiso 1 1 calc R . .
H74B H 0.2358 0.2846 0.2818 0.179 Uiso 1 1 calc R . .
H74C H 0.2630 0.2264 0.2631 0.179 Uiso 1 1 calc R . .
C75 C 0.3175(3) 0.1627(4) 0.3316(3) 0.132(3) Uani 1 1 d . . .
H75A H 0.3264 0.1289 0.3574 0.198 Uiso 1 1 calc R . .
H75B H 0.3417 0.1985 0.3335 0.198 Uiso 1 1 calc R . .
H75C H 0.3102 0.1291 0.3058 0.198 Uiso 1 1 calc R . .
C76 C 0.36667(12) 0.1399(2) 0.53704(11) 0.0302(8) Uani 1 1 d . . .
C77 C 0.41060(12) 0.1310(2) 0.54066(12) 0.0324(9) Uani 1 1 d . . .
C78 C 0.44027(13) 0.0950(2) 0.57783(12) 0.0352(9) Uani 1 1 d . . .
H78 H 0.4701 0.0889 0.5809 0.042 Uiso 1 1 calc R . .
C79 C 0.42752(13) 0.0679(2) 0.61050(12) 0.0360(9) Uani 1 1 d . . .
H79 H 0.4485 0.0437 0.6356 0.043 Uiso 1 1 calc R . .
C80 C 0.38412(13) 0.0761(2) 0.60658(12) 0.0355(9) Uani 1 1 d . . .
H80 H 0.3755 0.0572 0.6291 0.043 Uiso 1 1 calc R . .
C81 C 0.35280(12) 0.1118(2) 0.56983(12) 0.0318(9) Uani 1 1 d . . .
C82 C 0.30460(13) 0.1139(2) 0.56442(13) 0.0379(9) Uani 1 1 d . . .
H82 H 0.2885 0.1484 0.5389 0.045 Uiso 1 1 calc R . .
C83 C 0.28493(15) 0.0303(3) 0.55470(18) 0.0600(13) Uani 1 1 d . . .
H83A H 0.2891 0.0090 0.5292 0.090 Uiso 1 1 calc R . .
H83B H 0.2534 0.0328 0.5491 0.090 Uiso 1 1 calc R . .
H83C H 0.2997 -0.0044 0.5796 0.090 Uiso 1 1 calc R . .
C84 C 0.29766(14) 0.1489(3) 0.60368(14) 0.0477(11) Uani 1 1 d . . .
H84A H 0.3115 0.1141 0.6288 0.071 Uiso 1 1 calc R . .
H84B H 0.2661 0.1529 0.5974 0.071 Uiso 1 1 calc R . .
H84C H 0.3110 0.2020 0.6100 0.071 Uiso 1 1 calc R . .
C85 C 0.42471(14) 0.1575(3) 0.50455(13) 0.0426(10) Uani 1 1 d . . .
H85 H 0.3987 0.1508 0.4768 0.051 Uiso 1 1 calc R . .
C86 C 0.43653(18) 0.2449(3) 0.50853(16) 0.0601(13) Uani 1 1 d . . .
H86A H 0.4107 0.2765 0.5063 0.090 Uiso 1 1 calc R . .
H86B H 0.4463 0.2601 0.4852 0.090 Uiso 1 1 calc R . .
H86C H 0.4603 0.2548 0.5366 0.090 Uiso 1 1 calc R . .
C87 C 0.46251(14) 0.1090(3) 0.50031(14) 0.0478(11) Uani 1 1 d . . .
H87A H 0.4666 0.1247 0.4738 0.072 Uiso 1 1 calc R . .
H87B H 0.4554 0.0521 0.4990 0.072 Uiso 1 1 calc R . .
H87C H 0.4897 0.1193 0.5254 0.072 Uiso 1 1 calc R . .
Li4 Li 0.0951(2) 0.1089(5) 0.2897(2) 0.0528(19) Uani 1 1 d . H .
N7 N 0.06791(11) 0.1382(2) 0.23033(11) 0.0420(8) Uani 1 1 d . . .
N8 N 0.04503(14) 0.0872(3) 0.30374(13) 0.0744(14) Uani 1 1 d . . .
C88 C 0.02513(15) 0.1478(3) 0.21244(15) 0.0501(11) Uani 1 1 d . H .
C89 C -0.00390(14) 0.1301(3) 0.23324(17) 0.0601(14) Uani 1 1 d . . .
H89 H -0.0341 0.1392 0.2164 0.072 Uiso 1 1 calc R H .
C90 C 0.00522(17) 0.1009(4) 0.27518(18) 0.0760(17) Uani 1 1 d . E .
C91 C 0.00406(16) 0.1818(4) 0.16699(16) 0.0707(15) Uani 1 1 d . . .
H91A H 0.0159 0.2351 0.1662 0.106 Uiso 1 1 calc R H .
H91B H -0.0279 0.1853 0.1589 0.106 Uiso 1 1 calc R . .
H91C H 0.0105 0.1469 0.1466 0.106 Uiso 1 1 calc R . .
C92A C -0.0353(4) 0.1087(9) 0.2884(4) 0.088(4) Uiso 0.50 1 d P E 1
H92A H -0.0278 0.0880 0.3177 0.132 Uiso 0.50 1 calc PR E 1
H92B H -0.0600 0.0782 0.2681 0.132 Uiso 0.50 1 calc PR E 1
H92C H -0.0437 0.1649 0.2875 0.132 Uiso 0.50 1 calc PR E 1
C92B C -0.0351(3) 0.0667(7) 0.2842(3) 0.053(3) Uiso 0.50 1 d P E 2
H92D H -0.0252 0.0483 0.3143 0.079 Uiso 0.50 1 calc PR E 2
H92E H -0.0480 0.0219 0.2647 0.079 Uiso 0.50 1 calc PR E 2
H92F H -0.0573 0.1085 0.2794 0.079 Uiso 0.50 1 calc PR E 2
C93 C 0.09509(13) 0.1575(3) 0.20699(13) 0.0439(11) Uani 1 1 d . . .
C94 C 0.10483(16) 0.0993(3) 0.18124(15) 0.0587(13) Uani 1 1 d . G .
C95 C 0.13635(19) 0.1200(4) 0.16374(17) 0.0757(18) Uani 1 1 d . . .
H95 H 0.1437 0.0826 0.1462 0.091 Uiso 1 1 calc R . .
C96 C 0.15659(19) 0.1930(5) 0.17167(17) 0.0756(18) Uani 1 1 d . . .
H96 H 0.1786 0.2045 0.1605 0.091 Uiso 1 1 calc R . .
C97 C 0.14584(16) 0.2493(4) 0.19528(16) 0.0697(16) Uani 1 1 d . . .
H97 H 0.1594 0.3003 0.1994 0.084 Uiso 1 1 calc R . .
C98 C 0.11494(15) 0.2326(3) 0.21351(14) 0.0518(12) Uani 1 1 d . . .
C99 C 0.10454(19) 0.2939(3) 0.24150(15) 0.0656(14) Uani 1 1 d . . .
H99 H 0.0746 0.2800 0.2405 0.079 Uiso 1 1 calc R . .
C100 C 0.1015(3) 0.3793(4) 0.2266(2) 0.108(2) Uani 1 1 d . . .
H10A H 0.1305 0.3975 0.2285 0.162 Uiso 1 1 calc R . .
H10B H 0.0913 0.4127 0.2449 0.162 Uiso 1 1 calc R . .
H10C H 0.0806 0.3830 0.1965 0.162 Uiso 1 1 calc R . .
C101 C 0.1353(2) 0.2884(4) 0.28928(19) 0.101(2) Uani 1 1 d . . .
H10D H 0.1367 0.2331 0.2991 0.151 Uiso 1 1 calc R . .
H10E H 0.1240 0.3223 0.3067 0.151 Uiso 1 1 calc R . .
H10F H 0.1648 0.3064 0.2927 0.151 Uiso 1 1 calc R . .
C102 C 0.0839(2) 0.0189(3) 0.17367(18) 0.0773(17) Uani 1 1 d . . .
H102 H 0.0674 0.0081 0.1929 0.093 Uiso 1 1 calc R F 1
C103 C 0.0556(2) 0.0045(4) 0.1254(2) 0.105(2) Uani 1 1 d . G .
H10G H 0.0328 0.0458 0.1151 0.158 Uiso 1 1 calc R . .
H10H H 0.0416 -0.0480 0.1220 0.158 Uiso 1 1 calc R . .
H10I H 0.0743 0.0066 0.1085 0.158 Uiso 1 1 calc R . .
C204 C 0.1253(4) -0.0411(7) 0.1832(4) 0.071(3) Uiso 0.50 1 d P G 1
H20A H 0.1149 -0.0963 0.1793 0.106 Uiso 0.50 1 calc PR G 1
H20B H 0.1464 -0.0335 0.2129 0.106 Uiso 0.50 1 calc PR G 1
H20C H 0.1398 -0.0297 0.1629 0.106 Uiso 0.50 1 calc PR G 1
C304 C 0.1099(5) -0.0552(8) 0.1917(5) 0.089(4) Uiso 0.50 1 d P G 2
H30A H 0.0902 -0.1015 0.1838 0.134 Uiso 0.50 1 calc PR G 2
H30B H 0.1236 -0.0511 0.2233 0.134 Uiso 0.50 1 calc PR G 2
H30C H 0.1327 -0.0616 0.1798 0.134 Uiso 0.50 1 calc PR G 2
C205 C 0.0517(3) 0.0386(6) 0.3441(3) 0.075(3) Uiso 0.60 1 d PD H 1
C206 C 0.0643(3) -0.0409(5) 0.3474(3) 0.062(2) Uiso 0.60 1 d PD H 1
C207 C 0.0742(4) -0.0828(8) 0.3863(4) 0.122(4) Uiso 0.60 1 d PD H 1
H207 H 0.0849 -0.1360 0.3907 0.147 Uiso 0.60 1 calc PR H 1
C208 C 0.0668(5) -0.0389(8) 0.4168(5) 0.116(5) Uiso 0.60 1 d PD H 1
H208 H 0.0664 -0.0692 0.4406 0.140 Uiso 0.60 1 calc PR H 1
C209 C 0.0594(6) 0.0453(9) 0.4201(4) 0.108(5) Uiso 0.60 1 d PD H 1
H209 H 0.0605 0.0727 0.4453 0.130 Uiso 0.60 1 calc PR H 1
C210 C 0.0506(3) 0.0792(6) 0.3794(3) 0.082(3) Uiso 0.60 1 d PD H 1
C211 C 0.0406(3) 0.1752(7) 0.3747(4) 0.081(3) Uiso 0.60 1 d PD H 1
H211 H 0.0284 0.1916 0.3436 0.098 Uiso 0.60 1 calc PR H 1
C212 C 0.0063(5) 0.1925(9) 0.3970(5) 0.146(5) Uiso 0.60 1 d PD H 1
H21A H -0.0207 0.1622 0.3821 0.219 Uiso 0.60 1 calc PR H 1
H21B H -0.0005 0.2496 0.3951 0.219 Uiso 0.60 1 calc PR H 1
H21C H 0.0191 0.1765 0.4275 0.219 Uiso 0.60 1 calc PR H 1
C213 C 0.0800(4) 0.2223(9) 0.3996(5) 0.133(5) Uiso 0.60 1 d PD H 1
H21D H 0.1026 0.2144 0.3875 0.200 Uiso 0.60 1 calc PR H 1
H21E H 0.0914 0.2049 0.4299 0.200 Uiso 0.60 1 calc PR H 1
H21F H 0.0722 0.2789 0.3981 0.200 Uiso 0.60 1 calc PR H 1
C214 C 0.0687(3) -0.0861(6) 0.3090(4) 0.096(4) Uiso 0.60 1 d PD H 1
H214 H 0.0796 -0.0461 0.2932 0.116 Uiso 0.60 1 calc PR H 1
C215 C 0.1025(4) -0.1523(7) 0.3220(4) 0.119(4) Uiso 0.60 1 d PD H 1
H21G H 0.1036 -0.1775 0.2959 0.178 Uiso 0.60 1 calc PR H 1
H21H H 0.0943 -0.1921 0.3390 0.178 Uiso 0.60 1 calc PR H 1
H21I H 0.1314 -0.1302 0.3394 0.178 Uiso 0.60 1 calc PR H 1
C216 C 0.0245(3) -0.1154(5) 0.2762(3) 0.134(5) Uiso 0.60 1 d PD H 1
H21J H 0.0033 -0.0714 0.2684 0.201 Uiso 0.60 1 calc PR H 1
H21K H 0.0135 -0.1587 0.2890 0.201 Uiso 0.60 1 calc PR H 1
H21L H 0.0285 -0.1349 0.2502 0.201 Uiso 0.60 1 calc PR H 1
C305 C 0.0460(3) 0.0739(5) 0.3462(3) 0.087(5) Uiso 0.40 1 d PRD H 2
C306 C 0.0573(3) -0.0046(5) 0.3587(3) 0.088(5) Uiso 0.40 1 d PRD H 2
C307 C 0.0653(3) -0.0282(5) 0.4009(3) 0.227(13) Uiso 0.40 1 d PRD H 2
H307 H 0.0763 -0.0797 0.4113 0.272 Uiso 0.40 1 calc PR H 2
C308 C 0.0571(10) 0.0239(11) 0.4250(7) 0.120(10) Uiso 0.40 1 d PD H 2
H308 H 0.0548 0.0032 0.4506 0.144 Uiso 0.40 1 calc PR H 2
C309 C 0.0507(7) 0.1081(11) 0.4196(5) 0.125(7) Uiso 0.40 1 d PD H 2
H309 H 0.0527 0.1442 0.4422 0.150 Uiso 0.40 1 calc PR H 2
C310 C 0.0410(5) 0.1309(9) 0.3753(4) 0.080(5) Uiso 0.40 1 d PD H 2
C311 C 0.0343(7) 0.2210(10) 0.3583(7) 0.136(8) Uiso 0.40 1 d PD H 2
H311 H 0.0230 0.2164 0.3260 0.163 Uiso 0.40 1 calc PR H 2
C312 C -0.0039(8) 0.2641(16) 0.3677(10) 0.206(13) Uiso 0.40 1 d PD H 2
H31A H -0.0286 0.2273 0.3619 0.309 Uiso 0.40 1 calc PR H 2
H31B H -0.0136 0.3110 0.3490 0.309 Uiso 0.40 1 calc PR H 2
H31C H 0.0070 0.2807 0.3981 0.309 Uiso 0.40 1 calc PR H 2
C313 C 0.0701(8) 0.2779(15) 0.3690(10) 0.199(12) Uiso 0.40 1 d PD H 2
H31D H 0.0953 0.2531 0.3649 0.299 Uiso 0.40 1 calc PR H 2
H31E H 0.0788 0.2944 0.3993 0.299 Uiso 0.40 1 calc PR H 2
H31F H 0.0605 0.3247 0.3502 0.299 Uiso 0.40 1 calc PR H 2
C314 C 0.0606(5) -0.0724(8) 0.3293(5) 0.085(5) Uiso 0.40 1 d PD H 2
H314 H 0.0694 -0.0497 0.3060 0.102 Uiso 0.40 1 calc PR H 2
C315 C 0.0938(6) -0.1352(11) 0.3537(7) 0.142(8) Uiso 0.40 1 d PD H 2
H31G H 0.0945 -0.1775 0.3337 0.214 Uiso 0.40 1 calc PR H 2
H31H H 0.0854 -0.1580 0.3766 0.214 Uiso 0.40 1 calc PR H 2
H31I H 0.1231 -0.1109 0.3668 0.214 Uiso 0.40 1 calc PR H 2
C316 C 0.0149(6) -0.1077(15) 0.3088(9) 0.187(11) Uiso 0.40 1 d PD H 2
H31J H 0.0153 -0.1512 0.2893 0.281 Uiso 0.40 1 calc PR H 2
H31K H -0.0057 -0.0664 0.2923 0.281 Uiso 0.40 1 calc PR H 2
H31L H 0.0057 -0.1284 0.3314 0.281 Uiso 0.40 1 calc PR H 2
Li5 Li 0.1424(3) 0.2569(4) 0.1040(2) 0.0451(17) Uani 1 1 d . . .
N9 N 0.14753(10) 0.36362(18) 0.08931(10) 0.0344(8) Uani 1 1 d . . .
N10 N 0.16517(11) 0.20390(18) 0.06662(10) 0.0353(8) Uani 1 1 d . . .
C117 C 0.15703(13) 0.3819(2) 0.05528(12) 0.0336(9) Uani 1 1 d . . .
C118 C 0.17030(13) 0.3255(2) 0.03130(12) 0.0365(9) Uani 1 1 d . . .
H118 H 0.1776 0.3468 0.0085 0.044 Uiso 1 1 calc R . .
C119 C 0.17432(13) 0.2425(2) 0.03634(12) 0.0334(9) Uani 1 1 d . . .
C120 C 0.15344(14) 0.4675(2) 0.03988(13) 0.0403(10) Uani 1 1 d . . .
H12A H 0.1243 0.4885 0.0359 0.060 Uiso 1 1 calc R . .
H12B H 0.1575 0.4697 0.0123 0.060 Uiso 1 1 calc R . .
H12C H 0.1761 0.4997 0.0615 0.060 Uiso 1 1 calc R . .
C121 C 0.19033(14) 0.1983(2) 0.00580(13) 0.0414(10) Uani 1 1 d . . .
H12D H 0.1989 0.1441 0.0166 0.062 Uiso 1 1 calc R . .
H12E H 0.2158 0.2261 0.0039 0.062 Uiso 1 1 calc R . .
H12F H 0.1667 0.1960 -0.0230 0.062 Uiso 1 1 calc R . .
C122 C 0.13656(13) 0.4255(2) 0.11315(12) 0.0323(9) Uani 1 1 d . . .
C123 C 0.09314(13) 0.4359(2) 0.10853(13) 0.0393(10) Uani 1 1 d . J .
C124 C 0.08316(14) 0.4941(2) 0.13330(15) 0.0462(11) Uani 1 1 d . . .
H124 H 0.0534 0.5024 0.1299 0.055 Uiso 1 1 calc R . .
C125 C 0.11598(15) 0.5398(3) 0.16280(15) 0.0488(11) Uani 1 1 d . . .
H125 H 0.1088 0.5789 0.1797 0.059 Uiso 1 1 calc R . .
C126 C 0.15918(14) 0.5283(2) 0.16749(13) 0.0428(10) Uani 1 1 d . . .
H126 H 0.1816 0.5599 0.1877 0.051 Uiso 1 1 calc R . .
C127 C 0.17060(13) 0.4713(2) 0.14332(12) 0.0340(9) Uani 1 1 d . . .
C128 C 0.21850(13) 0.4570(2) 0.15020(13) 0.0390(10) Uani 1 1 d . . .
H128 H 0.2189 0.4364 0.1223 0.047 Uiso 1 1 calc R . .
C129 C 0.24685(15) 0.5319(3) 0.16151(16) 0.0537(12) Uani 1 1 d . . .
H12G H 0.2328 0.5736 0.1402 0.081 Uiso 1 1 calc R . .
H12H H 0.2759 0.5198 0.1613 0.081 Uiso 1 1 calc R . .
H12I H 0.2500 0.5504 0.1904 0.081 Uiso 1 1 calc R . .
C130 C 0.23809(14) 0.3921(3) 0.18413(14) 0.0493(11) Uani 1 1 d . . .
H13D H 0.2350 0.4074 0.2111 0.074 Uiso 1 1 calc R . .
H13E H 0.2694 0.3854 0.1894 0.074 Uiso 1 1 calc R . .
H13F H 0.2225 0.3418 0.1736 0.074 Uiso 1 1 calc R . .
C131 C 0.05571(15) 0.3870(3) 0.07672(16) 0.0556(12) Uani 1 1 d . . .
H131 H 0.0733 0.3699 0.0594 0.067 Uiso 1 1 calc R I 1
C232 C 0.0249(3) 0.4384(6) 0.0409(3) 0.045(2) Uiso 0.50 1 d P J 1
H23A H 0.0391 0.4895 0.0404 0.068 Uiso 0.50 1 calc PR J 1
H23B H -0.0022 0.4477 0.0460 0.068 Uiso 0.50 1 calc PR J 1
H23C H 0.0178 0.4113 0.0130 0.068 Uiso 0.50 1 calc PR J 1
C233 C 0.0514(4) 0.3050(7) 0.0911(4) 0.081(4) Uiso 0.50 1 d P J 1
H23D H 0.0785 0.2904 0.1154 0.121 Uiso 0.50 1 calc PR J 1
H23E H 0.0466 0.2677 0.0671 0.121 Uiso 0.50 1 calc PR J 1
H23F H 0.0264 0.3025 0.1003 0.121 Uiso 0.50 1 calc PR J 1
C332 C 0.0382(5) 0.4133(9) 0.0344(4) 0.087(4) Uiso 0.50 1 d P J 2
H33D H 0.0593 0.4485 0.0289 0.131 Uiso 0.50 1 calc PR J 2
H33E H 0.0109 0.4425 0.0294 0.131 Uiso 0.50 1 calc PR J 2
H33F H 0.0319 0.3675 0.0147 0.131 Uiso 0.50 1 calc PR J 2
C333 C 0.0344(3) 0.3342(5) 0.0957(3) 0.039(2) Uiso 0.50 1 d P J 2
H33G H 0.0534 0.3249 0.1260 0.059 Uiso 0.50 1 calc PR J 2
H33H H 0.0286 0.2835 0.0800 0.059 Uiso 0.50 1 calc PR J 2
H33I H 0.0066 0.3577 0.0941 0.059 Uiso 0.50 1 calc PR J 2
C134 C 0.16760(12) 0.1191(2) 0.06987(12) 0.0311(9) Uani 1 1 d . . .
C135 C 0.13120(13) 0.0732(2) 0.04612(13) 0.0369(9) Uani 1 1 d . L .
C136 C 0.13189(13) -0.0083(2) 0.05460(14) 0.0399(10) Uani 1 1 d . . .
H136 H 0.1072 -0.0404 0.0386 0.048 Uiso 1 1 calc R . .
C137 C 0.16824(12) -0.0428(2) 0.08611(13) 0.0352(9) Uani 1 1 d . . .
H137 H 0.1679 -0.0979 0.0925 0.042 Uiso 1 1 calc R . .
C138 C 0.20478(13) 0.0023(2) 0.10813(12) 0.0331(9) Uani 1 1 d . . .
H138 H 0.2300 -0.0225 0.1289 0.040 Uiso 1 1 calc R . .
C139 C 0.20560(12) 0.0840(2) 0.10062(12) 0.0303(8) Uani 1 1 d . . .
C140 C 0.24618(13) 0.1333(2) 0.12567(14) 0.0414(10) Uani 1 1 d . . .
C141 C 0.26368(15) 0.1184(3) 0.17485(14) 0.0531(12) Uani 1 1 d . . .
H14D H 0.2394 0.1230 0.1850 0.080 Uiso 1 1 calc R . .
H14E H 0.2864 0.1580 0.1897 0.080 Uiso 1 1 calc R . .
H14F H 0.2764 0.0648 0.1811 0.080 Uiso 1 1 calc R . .
C142 C 0.28341(14) 0.1144(3) 0.11003(15) 0.0538(12) Uani 1 1 d . . .
H14G H 0.2914 0.0580 0.1153 0.081 Uiso 1 1 calc R . .
H14H H 0.3091 0.1475 0.1259 0.081 Uiso 1 1 calc R . .
H14I H 0.2735 0.1257 0.0790 0.081 Uiso 1 1 calc R . .
C143 C 0.09048(15) 0.1128(3) 0.01269(16) 0.0553(13) Uani 1 1 d . . .
H143 H 0.1035 0.1613 0.0048 0.066 Uiso 1 1 calc R K 1
C244 C 0.0623(3) 0.1482(6) 0.0335(3) 0.057(3) Uiso 0.50 1 d P L 1
H24A H 0.0808 0.1737 0.0608 0.086 Uiso 0.50 1 calc PR L 1
H24B H 0.0446 0.1064 0.0394 0.086 Uiso 0.50 1 calc PR L 1
H24C H 0.0428 0.1881 0.0142 0.086 Uiso 0.50 1 calc PR L 1
C344 C 0.0510(6) 0.0936(12) 0.0245(6) 0.142(6) Uiso 0.50 1 d P L 2
H34D H 0.0555 0.1169 0.0528 0.212 Uiso 0.50 1 calc PR L 2
H34E H 0.0479 0.0357 0.0258 0.212 Uiso 0.50 1 calc PR L 2
H34F H 0.0243 0.1159 0.0026 0.212 Uiso 0.50 1 calc PR L 2
C145 C 0.0718(2) 0.0715(4) -0.0289(2) 0.111(3) Uani 1 1 d . L .
H14J H 0.0602 0.0197 -0.0247 0.167 Uiso 1 1 calc R . .
H14K H 0.0947 0.0637 -0.0406 0.167 Uiso 1 1 calc R . .
H14L H 0.0479 0.1036 -0.0491 0.167 Uiso 1 1 calc R . .
Li6 Li 0.2146(2) -0.1324(4) 0.0673(2) 0.0359(15) Uani 1 1 d . . .
N11 N 0.26578(10) -0.18775(18) 0.10294(9) 0.0301(7) Uani 1 1 d . . .
N12 N 0.18121(10) -0.21786(17) 0.03416(10) 0.0314(7) Uani 1 1 d . . .
C146 C 0.27231(12) -0.2635(2) 0.09528(11) 0.0307(9) Uani 1 1 d . . .
C147 C 0.24210(13) -0.3090(2) 0.06222(12) 0.0333(9) Uani 1 1 d . . .
H147 H 0.2515 -0.3612 0.0589 0.040 Uiso 1 1 calc R . .
C148 C 0.20000(13) -0.2881(2) 0.03348(12) 0.0334(9) Uani 1 1 d . . .
C149 C 0.31506(14) -0.3043(2) 0.12320(13) 0.0413(10) Uani 1 1 d . . .
H14M H 0.3389 -0.2862 0.1145 0.062 Uiso 1 1 calc R . .
H14N H 0.3117 -0.3622 0.1194 0.062 Uiso 1 1 calc R . .
H14O H 0.3222 -0.2909 0.1537 0.062 Uiso 1 1 calc R . .
C150 C 0.17478(14) -0.3485(2) -0.00057(13) 0.0408(10) Uani 1 1 d . . .
H15A H 0.1470 -0.3613 0.0025 0.061 Uiso 1 1 calc R . .
H15B H 0.1924 -0.3971 0.0031 0.061 Uiso 1 1 calc R . .
H15C H 0.1686 -0.3263 -0.0294 0.061 Uiso 1 1 calc R . .
C151 C 0.29920(12) -0.1439(2) 0.13561(11) 0.0299(8) Uani 1 1 d . . .
C152 C 0.33354(12) -0.1097(2) 0.12637(11) 0.0308(9) Uani 1 1 d . . .
C153 C 0.36365(13) -0.0611(2) 0.15780(12) 0.0352(9) Uani 1 1 d . . .
H153 H 0.3872 -0.0376 0.1521 0.042 Uiso 1 1 calc R . .
C154 C 0.35969(13) -0.0469(2) 0.19672(13) 0.0394(10) Uani 1 1 d . . .
H154 H 0.3808 -0.0146 0.2179 0.047 Uiso 1 1 calc R . .
C155 C 0.32497(13) -0.0794(2) 0.20499(12) 0.0390(10) Uani 1 1 d . . .
H155 H 0.3222 -0.0684 0.2317 0.047 Uiso 1 1 calc R . .
C156 C 0.29420(12) -0.1278(2) 0.17487(12) 0.0339(9) Uani 1 1 d . . .
C157 C 0.25557(13) -0.1626(3) 0.18387(13) 0.0398(10) Uani 1 1 d . . .
H157 H 0.2303 -0.1667 0.1554 0.048 Uiso 1 1 calc R . .
C158 C 0.24024(16) -0.1105(3) 0.21319(15) 0.0562(13) Uani 1 1 d . . .
H15D H 0.2624 -0.1117 0.2428 0.084 Uiso 1 1 calc R . .
H15E H 0.2122 -0.1309 0.2131 0.084 Uiso 1 1 calc R . .
H15F H 0.2363 -0.0556 0.2024 0.084 Uiso 1 1 calc R . .
C159 C 0.26534(15) -0.2470(3) 0.20234(15) 0.0496(11) Uani 1 1 d . . .
H15G H 0.2709 -0.2819 0.1814 0.074 Uiso 1 1 calc R . .
H15H H 0.2400 -0.2672 0.2080 0.074 Uiso 1 1 calc R . .
H15I H 0.2913 -0.2461 0.2294 0.074 Uiso 1 1 calc R . .
C160 C 0.33717(13) -0.1221(2) 0.08281(12) 0.0364(9) Uani 1 1 d . . .
H160 H 0.3180 -0.1683 0.0683 0.044 Uiso 1 1 calc R . .
C161 C 0.38410(14) -0.1406(3) 0.08609(14) 0.0489(11) Uani 1 1 d . . .
H16D H 0.4027 -0.0934 0.0966 0.073 Uiso 1 1 calc R . .
H16E H 0.3835 -0.1555 0.0575 0.073 Uiso 1 1 calc R . .
H16F H 0.3961 -0.1848 0.1063 0.073 Uiso 1 1 calc R . .
C162 C 0.31984(16) -0.0483(3) 0.05405(13) 0.0517(12) Uani 1 1 d . . .
H16G H 0.2893 -0.0384 0.0505 0.078 Uiso 1 1 calc R . .
H16H H 0.3213 -0.0576 0.0256 0.078 Uiso 1 1 calc R . .
H16I H 0.3379 -0.0020 0.0677 0.078 Uiso 1 1 calc R . .
C163 C 0.13674(12) -0.2039(2) 0.00721(12) 0.0319(9) Uani 1 1 d . . .
C164 C 0.12652(13) -0.1607(2) -0.03165(13) 0.0362(9) Uani 1 1 d . . .
C165 C 0.08326(14) -0.1395(3) -0.05533(14) 0.0445(10) Uani 1 1 d . . .
H165 H 0.0764 -0.1103 -0.0815 0.053 Uiso 1 1 calc R . .
C166 C 0.05018(14) -0.1601(3) -0.04162(15) 0.0463(11) Uani 1 1 d . . .
H166 H 0.0207 -0.1445 -0.0579 0.056 Uiso 1 1 calc R . .
C167 C 0.06006(13) -0.2034(2) -0.00410(15) 0.0444(11) Uani 1 1 d . . .
H167 H 0.0369 -0.2183 0.0049 0.053 Uiso 1 1 calc R . .
C168 C 0.10262(13) -0.2259(2) 0.02082(13) 0.0365(9) Uani 1 1 d . . .
C169 C 0.11209(14) -0.2740(3) 0.06179(14) 0.0509(12) Uani 1 1 d . . .
H169 H 0.1441 -0.2879 0.0736 0.061 Uiso 1 1 calc R . .
C170 C 0.1025(2) -0.2283(3) 0.09708(18) 0.088(2) Uani 1 1 d . . .
H17D H 0.1192 -0.1783 0.1034 0.131 Uiso 1 1 calc R . .
H17E H 0.1112 -0.2609 0.1234 0.131 Uiso 1 1 calc R . .
H17F H 0.0710 -0.2165 0.0869 0.131 Uiso 1 1 calc R . .
C171 C 0.08599(17) -0.3518(3) 0.05239(16) 0.0573(13) Uani 1 1 d . . .
H17G H 0.0546 -0.3400 0.0442 0.086 Uiso 1 1 calc R . .
H17H H 0.0962 -0.3854 0.0783 0.086 Uiso 1 1 calc R . .
H17I H 0.0904 -0.3798 0.0286 0.086 Uiso 1 1 calc R . .
C172 C 0.16287(14) -0.1362(3) -0.04714(14) 0.0443(10) Uani 1 1 d . . .
H172 H 0.1904 -0.1641 -0.0283 0.053 Uiso 1 1 calc R . .
C173 C 0.17185(17) -0.0468(3) -0.0414(2) 0.0678(15) Uani 1 1 d . . .
H17J H 0.1971 -0.0336 -0.0489 0.102 Uiso 1 1 calc R . .
H17K H 0.1783 -0.0321 -0.0112 0.102 Uiso 1 1 calc R . .
H17L H 0.1459 -0.0175 -0.0604 0.102 Uiso 1 1 calc R . .
C174 C 0.15286(18) -0.1631(4) -0.09357(16) 0.0753(16) Uani 1 1 d . . .
H17M H 0.1453 -0.2199 -0.0963 0.113 Uiso 1 1 calc R . .
H17N H 0.1788 -0.1544 -0.1008 0.113 Uiso 1 1 calc R . .
H17O H 0.1280 -0.1323 -0.1134 0.113 Uiso 1 1 calc R . .
C175 C 0.1303(10) -0.2616(17) 0.2548(9) 0.217(11) Uiso 0.50 1 d P . .
C176 C 0.1738(8) -0.3087(15) 0.2614(8) 0.170(8) Uiso 0.50 1 d P . .
C177 C 0.1937(8) -0.3539(14) 0.2913(8) 0.169(8) Uiso 0.50 1 d P . .
C178 C 0.1959(5) -0.4290(9) 0.3214(5) 0.100(4) Uiso 0.50 1 d P . .
C179 C 0.1619(10) -0.4426(16) 0.3122(8) 0.198(10) Uiso 0.50 1 d P . .
C180 C 0.1469(6) -0.5042(11) 0.3369(6) 0.136(6) Uiso 0.50 1 d P . .
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'
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
N1 Li1 N2 100.1(3) . . ?
N1 Li1 C50 134.6(4) . . ?
N2 Li1 C50 114.2(3) . . ?
C1 N1 C6 119.0(3) . . ?
C1 N1 Li1 121.6(3) . . ?
C6 N1 Li1 119.4(3) . . ?
C3 N2 C18 121.0(3) . . ?
C3 N2 Li1 121.8(3) . . ?
C18 N2 Li1 116.6(3) . . ?
N1 C1 C2 123.6(3) . . ?
N1 C1 C4 119.5(3) . . ?
C2 C1 C4 116.9(3) . . ?
C3 C2 C1 129.7(4) . . ?
N2 C3 C2 122.6(3) . . ?
N2 C3 C5 120.5(3) . . ?
C2 C3 C5 116.9(3) . . ?
C11 C6 C7 120.9(4) . . ?
C11 C6 N1 120.1(4) . . ?
C7 C6 N1 118.9(3) . . ?
C6 C7 C8 118.5(4) . . ?
C6 C7 C15 121.1(3) . . ?
C8 C7 C15 120.4(4) . . ?
C9 C8 C7 120.7(5) . . ?
C8 C9 C10 121.2(4) . . ?
C9 C10 C11 119.4(4) . . ?
C6 C11 C10 119.3(4) . . ?
C6 C11 C12 120.5(4) . . ?
C10 C11 C12 120.1(4) . . ?
C14 C12 C13 110.7(5) . . ?
C14 C12 C11 110.5(4) . . ?
C13 C12 C11 112.3(4) . . ?
C17 C15 C16 109.3(4) . . ?
C17 C15 C7 111.3(4) . . ?
C16 C15 C7 113.5(4) . . ?
C23 C18 N2 119.4(3) . . ?
C23 C18 C19 120.5(3) . . ?
N2 C18 C19 119.5(3) . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 C27 119.7(4) . . ?
C18 C19 C27 122.2(3) . . ?
C21 C20 C19 120.9(4) . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 Li3 108.0(3) . 3_656 ?
C20 C21 Li3 98.3(3) . 3_656 ?
C21 C22 C23 121.2(4) . . ?
C22 C23 C18 119.0(4) . . ?
C22 C23 C24 120.2(4) . . ?
C18 C23 C24 120.7(4) . . ?
C26A C24 C26B 28.9(11) . . ?
C26A C24 C25 126.4(11) . . ?
C26B C24 C25 113.5(6) . . ?
C26A C24 C23 119.2(11) . . ?
C26B C24 C23 115.1(6) . . ?
C25 C24 C23 112.1(4) . . ?
C19 C27 C28 113.2(4) . . ?
C19 C27 C29 111.6(4) . . ?
C28 C27 C29 108.8(4) . . ?
N3 Li2 N4 99.1(3) . . ?
N3 Li2 C79 114.1(3) . . ?
N4 Li2 C79 132.9(3) . . ?
C30 N3 C35 121.3(3) . . ?
C30 N3 Li2 121.6(3) . . ?
C35 N3 Li2 117.0(3) . . ?
C32 N4 C47 120.7(3) . . ?
C32 N4 Li2 120.6(3) . . ?
C47 N4 Li2 118.4(3) . . ?
N3 C30 C31 123.3(3) . . ?
N3 C30 C33 120.9(3) . . ?
C31 C30 C33 115.8(3) . . ?
C32 C31 C30 128.4(3) . . ?
N4 C32 C31 124.1(3) . . ?
N4 C32 C34 119.8(3) . . ?
C31 C32 C34 116.0(3) . . ?
C40 C35 N3 120.4(4) . . ?
C40 C35 C36 120.9(4) . . ?
N3 C35 C36 118.2(3) . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 C44 120.7(4) . . ?
C35 C36 C44 121.0(3) . . ?
C38 C37 C36 121.2(4) . . ?
C37 C38 C39 120.4(4) . . ?
C38 C39 C40 121.1(4) . . ?
C35 C40 C39 118.2(4) . . ?
C35 C40 C41 121.0(4) . . ?
C39 C40 C41 120.9(4) . . ?
C40 C41 C43 111.2(4) . . ?
C40 C41 C42 112.7(4) . . ?
C43 C41 C42 110.3(4) . . ?
C45 C44 C36 111.1(3) . . ?
C45 C44 C46 110.1(4) . . ?
C36 C44 C46 113.7(4) . . ?
C52 C47 N4 120.3(3) . . ?
C52 C47 C48 121.2(3) . . ?
N4 C47 C48 118.2(3) . . ?
C49 C48 C47 118.4(3) . . ?
C49 C48 C56 121.3(3) . . ?
C47 C48 C56 120.2(3) . . ?
C48 C49 C50 120.9(4) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 Li1 95.5(3) . . ?
C49 C50 Li1 113.2(3) . . ?
C50 C51 C52 121.1(4) . . ?
C51 C52 C47 118.1(3) . . ?
C51 C52 C53 121.8(3) . . ?
C47 C52 C53 119.9(3) . . ?
C55 C53 C52 114.0(4) . . ?
C55 C53 C54 110.0(4) . . ?
C52 C53 C54 109.9(3) . . ?
C58 C56 C57 109.4(3) . . ?
C58 C56 C48 111.2(3) . . ?
C57 C56 C48 114.3(3) . . ?
N5 Li3 N6 102.0(3) . . ?
N5 Li3 C21 121.8(3) . 3_656 ?
N6 Li3 C21 122.3(4) . 3_656 ?
C59 N5 C64 120.4(3) . . ?
C59 N5 Li3 119.8(3) . . ?
C64 N5 Li3 119.0(3) . . ?
C61 N6 C76 119.3(3) . . ?
C61 N6 Li3 119.9(3) . . ?
C76 N6 Li3 120.4(3) . . ?
N5 C59 C60 124.0(3) . . ?
N5 C59 C62 120.5(4) . . ?
C60 C59 C62 115.5(4) . . ?
C61 C60 C59 130.1(4) . . ?
N6 C61 C60 123.9(4) . . ?
N6 C61 C63 120.1(3) . . ?
C60 C61 C63 115.9(3) . . ?
C65 C64 C69 120.5(4) . . ?
C65 C64 N5 122.0(4) . . ?
C69 C64 N5 117.2(4) . . ?
C64 C65 C66 117.5(5) . . ?
C64 C65 C73 121.3(4) . . ?
C66 C65 C73 121.2(5) . . ?
C67 C66 C65 119.4(6) . . ?
C68 C67 C66 121.1(6) . . ?
C68 C67 Li4 72.2(5) . . ?
C66 C67 Li4 128.5(4) . . ?
C67 C68 C69 121.3(7) . . ?
C67 C68 Li4 79.6(5) . . ?
C69 C68 Li4 122.9(5) . . ?
C68 C69 C64 120.2(6) . . ?
C68 C69 C70 118.5(6) . . ?
C64 C69 C70 121.2(5) . . ?
C72 C70 C71B 106.5(8) . . ?
C72 C70 C71A 146.7(9) . . ?
C71B C70 C71A 43.5(7) . . ?
C72 C70 C69 113.5(6) . . ?
C71B C70 C69 126.0(9) . . ?
C71A C70 C69 98.8(9) . . ?
C75 C73 C65 110.9(5) . . ?
C75 C73 C74 107.8(5) . . ?
C65 C73 C74 113.4(6) . . ?
C77 C76 C81 121.1(3) . . ?
C77 C76 N6 119.3(3) . . ?
C81 C76 N6 119.3(3) . . ?
C78 C77 C76 118.1(3) . . ?
C78 C77 C85 121.0(4) . . ?
C76 C77 C85 120.9(3) . . ?
C79 C78 C77 121.8(4) . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 Li2 97.8(3) . . ?
C80 C79 Li2 111.3(3) . . ?
C79 C80 C81 120.8(4) . . ?
C80 C81 C76 118.3(4) . . ?
C80 C81 C82 119.9(3) . . ?
C76 C81 C82 121.7(3) . . ?
C81 C82 C83 109.9(3) . . ?
C81 C82 C84 113.1(3) . . ?
C83 C82 C84 110.2(4) . . ?
C86 C85 C77 111.2(3) . . ?
C86 C85 C87 109.5(4) . . ?
C77 C85 C87 114.8(4) . . ?
N7 Li4 N8 101.4(4) . . ?
N7 Li4 C68 129.7(4) . . ?
N8 Li4 C68 124.9(4) . . ?
N7 Li4 C67 101.6(4) . . ?
N8 Li4 C67 149.7(5) . . ?
C68 Li4 C67 28.3(2) . . ?
C88 N7 C93 120.5(4) . . ?
C88 N7 Li4 120.3(4) . . ?
C93 N7 Li4 118.9(4) . . ?
C90 N8 C305 113.0(5) . . ?
C90 N8 C205 120.5(5) . . ?
C305 N8 C205 24.6(5) . . ?
C90 N8 Li4 120.1(4) . . ?
C305 N8 Li4 125.4(5) . . ?
C205 N8 Li4 118.2(5) . . ?
N7 C88 C89 123.9(4) . . ?
N7 C88 C91 120.3(4) . . ?
C89 C88 C91 115.7(4) . . ?
C90 C89 C88 129.6(4) . . ?
N8 C90 C89 124.2(4) . . ?
N8 C90 C92A 122.1(7) . . ?
C89 C90 C92A 111.7(7) . . ?
N8 C90 C92B 118.4(6) . . ?
C89 C90 C92B 116.2(6) . . ?
C92A C90 C92B 26.6(6) . . ?
C98 C93 C94 121.1(4) . . ?
C98 C93 N7 118.2(4) . . ?
C94 C93 N7 120.4(4) . . ?
C95 C94 C93 116.9(5) . . ?
C95 C94 C102 121.0(5) . . ?
C93 C94 C102 122.2(4) . . ?
C96 C95 C94 121.2(6) . . ?
C97 C96 C95 121.3(5) . . ?
C97 C96 Li5 103.6(4) . . ?
C95 C96 Li5 108.3(4) . . ?
C96 C97 C98 120.2(6) . . ?
C97 C98 C93 119.2(5) . . ?
C97 C98 C99 120.2(5) . . ?
C93 C98 C99 120.5(4) . . ?
C100 C99 C98 116.4(5) . . ?
C100 C99 C101 109.7(5) . . ?
C98 C99 C101 112.8(5) . . ?
C94 C102 C304 121.9(8) . . ?
C94 C102 C103 112.0(5) . . ?
C304 C102 C103 108.4(7) . . ?
C94 C102 C204 103.3(6) . . ?
C304 C102 C204 25.9(6) . . ?
C103 C102 C204 103.7(6) . . ?
C210 C205 C206 120.8(9) . . ?
C210 C205 N8 116.9(8) . . ?
C206 C205 N8 121.7(7) . . ?
C205 C206 C207 120.9(9) . . ?
C205 C206 C214 121.7(8) . . ?
C207 C206 C214 117.4(9) . . ?
C208 C207 C206 112.2(12) . . ?
C207 C208 C209 132.4(15) . . ?
C210 C209 C208 107.7(12) . . ?
C205 C210 C209 124.6(10) . . ?
C205 C210 C211 118.2(9) . . ?
C209 C210 C211 117.0(9) . . ?
C213 C211 C212 105.2(10) . . ?
C213 C211 C210 111.8(10) . . ?
C212 C211 C210 106.5(9) . . ?
C215 C214 C216 111.2(9) . . ?
C215 C214 C206 114.4(9) . . ?
C216 C214 C206 113.0(8) . . ?
C306 C305 C310 121.5(7) . . ?
C306 C305 N8 110.4(4) . . ?
C310 C305 N8 127.8(9) . . ?
C307 C306 C305 120.0 . . ?
C307 C306 C314 113.9(7) . . ?
C305 C306 C314 126.1(7) . . ?
C308 C307 C306 115.9(10) . . ?
C307 C308 C309 130.4(18) . . ?
C310 C309 C308 110.9(15) . . ?
C305 C310 C309 119.1(12) . . ?
C305 C310 C311 115.6(11) . . ?
C309 C310 C311 124.1(13) . . ?
C313 C311 C312 106.2(16) . . ?
C313 C311 C310 123.0(18) . . ?
C312 C311 C310 112.1(16) . . ?
C316 C314 C315 111.0(15) . . ?
C316 C314 C306 106.3(14) . . ?
C315 C314 C306 112.6(14) . . ?
N9 Li5 N10 100.4(4) . . ?
N9 Li5 C96 132.1(4) . . ?
N10 Li5 C96 115.3(3) . . ?
C117 N9 C122 119.9(3) . . ?
C117 N9 Li5 121.1(3) . . ?
C122 N9 Li5 118.7(3) . . ?
C119 N10 C134 121.5(3) . . ?
C119 N10 Li5 122.0(3) . . ?
C134 N10 Li5 116.2(3) . . ?
N9 C117 C118 123.8(3) . . ?
N9 C117 C120 119.8(3) . . ?
C118 C117 C120 116.4(3) . . ?
C119 C118 C117 129.3(4) . . ?
N10 C119 C118 122.5(3) . . ?
N10 C119 C121 120.8(3) . . ?
C118 C119 C121 116.7(3) . . ?
C123 C122 C127 120.9(3) . . ?
C123 C122 N9 119.5(3) . . ?
C127 C122 N9 119.4(3) . . ?
C122 C123 C124 118.9(4) . . ?
C122 C123 C131 122.3(4) . . ?
C124 C123 C131 118.7(4) . . ?
C125 C124 C123 121.0(4) . . ?
C126 C125 C124 119.5(4) . . ?
C125 C126 C127 121.5(4) . . ?
C126 C127 C122 118.2(4) . . ?
C126 C127 C128 120.8(3) . . ?
C122 C127 C128 121.0(3) . . ?
C127 C128 C129 114.1(4) . . ?
C127 C128 C130 110.2(3) . . ?
C129 C128 C130 111.0(4) . . ?
C332 C131 C333 124.9(8) . . ?
C332 C131 C233 125.1(9) . . ?
C333 C131 C233 32.0(5) . . ?
C332 C131 C232 27.5(6) . . ?
C333 C131 C232 114.5(6) . . ?
C233 C131 C232 132.1(7) . . ?
C332 C131 C123 117.0(7) . . ?
C333 C131 C123 115.4(5) . . ?
C233 C131 C123 115.2(6) . . ?
C232 C131 C123 111.4(5) . . ?
C135 C134 C139 121.1(3) . . ?
C135 C134 N10 119.9(3) . . ?
C139 C134 N10 118.7(3) . . ?
C134 C135 C136 118.9(4) . . ?
C134 C135 C143 119.9(4) . . ?
C136 C135 C143 121.1(4) . . ?
C137 C136 C135 120.4(4) . . ?
C138 C137 C136 120.2(4) . . ?
C138 C137 Li6 88.5(3) . . ?
C136 C137 Li6 121.1(3) . . ?
C137 C138 C139 121.2(4) . . ?
C137 C138 Li6 61.2(2) . . ?
C139 C138 Li6 135.4(3) . . ?
C138 C139 C134 117.9(3) . . ?
C138 C139 C140 120.5(3) . . ?
C134 C139 C140 121.5(3) . . ?
C139 C140 C142 110.2(3) . . ?
C139 C140 C141 113.1(3) . . ?
C142 C140 C141 107.8(3) . . ?
C145 C143 C244 121.6(6) . . ?
C145 C143 C344 93.0(8) . . ?
C244 C143 C344 38.5(7) . . ?
C145 C143 C135 115.0(4) . . ?
C244 C143 C135 111.2(5) . . ?
C344 C143 C135 108.2(8) . . ?
N12 Li6 N11 100.1(3) . . ?
N12 Li6 C137 110.3(3) . . ?
N11 Li6 C137 130.4(3) . . ?
N12 Li6 C138 140.6(3) . . ?
N11 Li6 C138 109.8(3) . . ?
C137 Li6 C138 30.30(14) . . ?
C146 N11 C151 120.5(3) . . ?
C146 N11 Li6 121.2(3) . . ?
C151 N11 Li6 118.1(3) . . ?
C148 N12 C163 120.5(3) . . ?
C148 N12 Li6 120.8(3) . . ?
C163 N12 Li6 118.4(3) . . ?
N11 C146 C147 123.8(3) . . ?
N11 C146 C149 119.4(3) . . ?
C147 C146 C149 116.9(3) . . ?
C148 C147 C146 128.8(4) . . ?
N12 C148 C147 123.6(3) . . ?
N12 C148 C150 118.6(4) . . ?
C147 C148 C150 117.7(3) . . ?
C152 C151 C156 120.9(3) . . ?
C152 C151 N11 119.6(3) . . ?
C156 C151 N11 119.0(3) . . ?
C151 C152 C153 118.3(3) . . ?
C151 C152 C160 121.2(3) . . ?
C153 C152 C160 120.5(3) . . ?
C154 C153 C152 121.1(4) . . ?
C153 C154 C155 120.0(4) . . ?
C154 C155 C156 121.1(4) . . ?
C155 C156 C151 118.6(4) . . ?
C155 C156 C157 120.9(3) . . ?
C151 C156 C157 120.6(3) . . ?
C156 C157 C158 113.9(4) . . ?
C156 C157 C159 111.8(3) . . ?
C158 C157 C159 109.9(3) . . ?
C152 C160 C161 113.6(3) . . ?
C152 C160 C162 110.1(3) . . ?
C161 C160 C162 109.4(3) . . ?
C168 C163 C164 119.3(4) . . ?
C168 C163 N12 120.5(3) . . ?
C164 C163 N12 119.9(3) . . ?
C165 C164 C163 119.4(4) . . ?
C165 C164 C172 120.2(4) . . ?
C163 C164 C172 120.4(4) . . ?
C166 C165 C164 121.0(4) . . ?
C165 C166 C167 119.5(4) . . ?
C166 C167 C168 121.9(4) . . ?
C167 C168 C163 118.8(4) . . ?
C167 C168 C169 120.2(4) . . ?
C163 C168 C169 121.0(4) . . ?
C168 C169 C171 111.3(4) . . ?
C168 C169 C170 113.2(4) . . ?
C171 C169 C170 108.8(4) . . ?
C164 C172 C174 111.7(4) . . ?
C164 C172 C173 111.2(4) . . ?
C174 C172 C173 112.1(4) . . ?
C177 C176 C175 127(3) . . ?
C176 C177 C178 152(2) . . ?
C179 C178 C177 101(2) . . ?
C178 C179 C180 121(3) . . ?
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 N1 1.892(7) . ?
Li1 N2 1.903(7) . ?
Li1 C50 2.406(8) . ?
N1 C1 1.321(5) . ?
N1 C6 1.433(5) . ?
N2 C3 1.337(5) . ?
N2 C18 1.413(5) . ?
C1 C2 1.411(5) . ?
C1 C4 1.515(5) . ?
C2 C3 1.396(5) . ?
C3 C5 1.501(5) . ?
C6 C11 1.394(5) . ?
C6 C7 1.395(6) . ?
C7 C8 1.403(5) . ?
C7 C15 1.524(6) . ?
C8 C9 1.367(6) . ?
C9 C10 1.382(7) . ?
C10 C11 1.406(6) . ?
C11 C12 1.546(6) . ?
C12 C14 1.503(7) . ?
C12 C13 1.536(7) . ?
C15 C17 1.503(7) . ?
C15 C16 1.510(6) . ?
C18 C23 1.399(5) . ?
C18 C19 1.415(5) . ?
C19 C20 1.399(5) . ?
C19 C27 1.518(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.369(6) . ?
C21 Li3 2.357(7) 3_656 ?
C22 C23 1.390(6) . ?
C23 C24 1.515(6) . ?
C24 C26A 1.46(3) . ?
C24 C26B 1.494(14) . ?
C24 C25 1.511(6) . ?
C27 C28 1.522(6) . ?
C27 C29 1.529(6) . ?
Li2 N3 1.903(7) . ?
Li2 N4 1.907(7) . ?
Li2 C79 2.388(7) . ?
N3 C30 1.313(5) . ?
N3 C35 1.423(5) . ?
N4 C32 1.327(5) . ?
N4 C47 1.416(4) . ?
C30 C31 1.414(5) . ?
C30 C33 1.508(5) . ?
C31 C32 1.399(5) . ?
C32 C34 1.520(5) . ?
C35 C40 1.392(5) . ?
C35 C36 1.427(6) . ?
C36 C37 1.393(5) . ?
C36 C44 1.521(6) . ?
C37 C38 1.370(6) . ?
C38 C39 1.383(7) . ?
C39 C40 1.408(6) . ?
C40 C41 1.518(6) . ?
C41 C43 1.536(6) . ?
C41 C42 1.543(6) . ?
C44 C45 1.513(6) . ?
C44 C46 1.532(6) . ?
C47 C52 1.409(5) . ?
C47 C48 1.414(5) . ?
C48 C49 1.388(5) . ?
C48 C56 1.534(5) . ?
C49 C50 1.391(6) . ?
C50 C51 1.382(6) . ?
C51 C52 1.397(5) . ?
C52 C53 1.519(5) . ?
C53 C55 1.515(6) . ?
C53 C54 1.544(6) . ?
C56 C58 1.521(6) . ?
C56 C57 1.530(5) . ?
Li3 N5 1.908(8) . ?
Li3 N6 1.911(7) . ?
Li3 C21 2.357(7) 3_656 ?
N5 C59 1.322(5) . ?
N5 C64 1.417(5) . ?
N6 C61 1.333(5) . ?
N6 C76 1.426(5) . ?
C59 C60 1.418(6) . ?
C59 C62 1.505(6) . ?
C60 C61 1.394(5) . ?
C61 C63 1.521(5) . ?
C64 C65 1.386(6) . ?
C64 C69 1.411(6) . ?
C65 C66 1.424(8) . ?
C65 C73 1.511(8) . ?
C66 C67 1.417(10) . ?
C67 C68 1.319(10) . ?
C67 Li4 2.740(11) . ?
C68 C69 1.363(8) . ?
C68 Li4 2.652(10) . ?
C69 C70 1.546(9) . ?
C70 C72 1.420(11) . ?
C70 C71B 1.482(13) . ?
C70 C71A 1.543(16) . ?
C73 C75 1.494(9) . ?
C73 C74 1.519(8) . ?
C76 C77 1.410(5) . ?
C76 C81 1.416(5) . ?
C77 C78 1.392(5) . ?
C77 C85 1.513(5) . ?
C78 C79 1.385(5) . ?
C79 C80 1.388(6) . ?
C80 C81 1.402(5) . ?
C81 C82 1.524(5) . ?
C82 C83 1.527(6) . ?
C82 C84 1.530(6) . ?
C85 C86 1.510(6) . ?
C85 C87 1.535(6) . ?
Li4 N7 1.903(8) . ?
Li4 N8 1.908(8) . ?
N7 C88 1.311(5) . ?
N7 C93 1.427(5) . ?
N8 C90 1.314(7) . ?
N8 C305 1.423(10) . ?
N8 C205 1.518(10) . ?
C88 C89 1.408(6) . ?
C88 C91 1.520(7) . ?
C89 C90 1.404(7) . ?
C90 C92A 1.559(14) . ?
C90 C92B 1.575(11) . ?
C93 C98 1.397(7) . ?
C93 C94 1.416(7) . ?
C94 C95 1.411(7) . ?
C94 C102 1.492(8) . ?
C95 C96 1.371(9) . ?
C96 C97 1.361(8) . ?
C96 Li5 2.383(7) . ?
C97 C98 1.395(6) . ?
C98 C99 1.514(7) . ?
C99 C100 1.507(8) . ?
C99 C101 1.533(8) . ?
C102 C304 1.498(15) . ?
C102 C103 1.543(8) . ?
C102 C204 1.623(13) . ?
C205 C210 1.375(11) . ?
C205 C206 1.387(11) . ?
C206 C207 1.403(11) . ?
C206 C214 1.543(12) . ?
C207 C208 1.350(14) . ?
C208 C209 1.445(15) . ?
C209 C210 1.395(13) . ?
C210 C211 1.640(12) . ?
C211 C213 1.476(12) . ?
C211 C212 1.594(12) . ?
C214 C215 1.514(12) . ?
C214 C216 1.529(11) . ?
C305 C306 1.3900 . ?
C305 C310 1.414(13) . ?
C306 C307 1.3900 . ?
C306 C314 1.532(13) . ?
C307 C308 1.285(15) . ?
C308 C309 1.430(16) . ?
C309 C310 1.442(14) . ?
C310 C311 1.601(15) . ?
C311 C313 1.451(15) . ?
C311 C312 1.578(16) . ?
C314 C316 1.515(15) . ?
C314 C315 1.514(14) . ?
Li5 N9 1.880(7) . ?
Li5 N10 1.899(7) . ?
N9 C117 1.323(5) . ?
N9 C122 1.435(5) . ?
N10 C119 1.327(5) . ?
N10 C134 1.428(5) . ?
C117 C118 1.410(5) . ?
C117 C120 1.516(5) . ?
C118 C119 1.403(5) . ?
C119 C121 1.507(5) . ?
C122 C123 1.386(6) . ?
C122 C127 1.414(5) . ?
C123 C124 1.397(6) . ?
C123 C131 1.524(6) . ?
C124 C125 1.384(6) . ?
C125 C126 1.381(6) . ?
C126 C127 1.391(5) . ?
C127 C128 1.520(5) . ?
C128 C129 1.524(6) . ?
C128 C130 1.527(6) . ?
C131 C332 1.381(14) . ?
C131 C333 1.417(9) . ?
C131 C233 1.482(12) . ?
C131 C232 1.510(10) . ?
C134 C135 1.390(5) . ?
C134 C139 1.409(5) . ?
C135 C136 1.395(6) . ?
C135 C143 1.532(6) . ?
C136 C137 1.383(6) . ?
C137 C138 1.373(5) . ?
C137 Li6 2.385(7) . ?
C138 C139 1.396(5) . ?
C138 Li6 2.720(7) . ?
C139 C140 1.521(5) . ?
C140 C142 1.534(6) . ?
C140 C141 1.540(6) . ?
C143 C145 1.461(7) . ?
C143 C244 1.476(11) . ?
C143 C344 1.526(18) . ?
Li6 N12 1.888(7) . ?
Li6 N11 1.895(7) . ?
N11 C146 1.331(5) . ?
N11 C151 1.424(5) . ?
N12 C148 1.335(5) . ?
N12 C163 1.414(5) . ?
C146 C147 1.398(5) . ?
C146 C149 1.522(5) . ?
C147 C148 1.396(5) . ?
C148 C150 1.514(5) . ?
C151 C152 1.400(5) . ?
C151 C156 1.407(5) . ?
C152 C153 1.399(5) . ?
C152 C160 1.517(5) . ?
C153 C154 1.375(5) . ?
C154 C155 1.383(6) . ?
C155 C156 1.386(6) . ?
C156 C157 1.527(5) . ?
C157 C158 1.533(6) . ?
C157 C159 1.530(6) . ?
C160 C161 1.535(6) . ?
C160 C162 1.537(6) . ?
C163 C168 1.408(5) . ?
C163 C164 1.411(5) . ?
C164 C165 1.385(6) . ?
C164 C172 1.526(5) . ?
C165 C166 1.373(6) . ?
C166 C167 1.376(6) . ?
C167 C168 1.381(6) . ?
C168 C169 1.515(6) . ?
C169 C171 1.528(6) . ?
C169 C170 1.535(7) . ?
C172 C174 1.526(6) . ?
C172 C173 1.526(6) . ?
C175 C176 1.58(3) . ?
C176 C177 1.22(3) . ?
C177 C178 1.60(3) . ?
C178 C179 1.06(3) . ?
C179 C180 1.52(3) . ?
