#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:20:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179811 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/07/7010747.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_7010747
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            'C33 H51 Li N2 O'
_chemical_formula_weight         498.70
_chemical_name_common            NacNacLi(Et2O)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.366(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   47.323(6)
_cell_length_b                   10.1697(9)
_cell_length_c                   19.9329(12)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      4.95
_cell_volume                     9565.1(16)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_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      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2θ-ω
_diffrn_radiation_monochromator  'nickel filter'
_diffrn_radiation_source         'Siemens Cu rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6883
_diffrn_reflns_theta_full        56.38
_diffrn_reflns_theta_max         56.38
_diffrn_reflns_theta_min         4.45
_diffrn_standards_decay_%        <0.01
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.8099
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
; 
XABS2: an empirical absorption correction program.  Parkin, S.; 
Moezzi, B.; Hope, H. J. Appl. Cryst. 1995, 28, 53-56.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+9.3260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                5149
_reflns_number_total             6292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103149j.txt
_cod_data_source_block           mn1074
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9565.1(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7010747
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
O1 O 0.16680(3) 0.51926(14) 0.17583(7) 0.0337(4) Uani 1 1 d . . .
O2 O 0.0000 0.4417(2) 0.2500 0.0434(6) Uani 1 2 d S . .
N1 N 0.17131(3) 0.62683(16) 0.01004(8) 0.0281(4) Uani 1 1 d . . .
N2 N 0.15781(3) 0.82788(16) 0.10794(8) 0.0288(4) Uani 1 1 d . . .
N3 N 0.00746(3) 0.13241(17) 0.32252(8) 0.0305(4) Uani 1 1 d . . .
Li1 Li 0.16552(8) 0.6437(4) 0.10380(17) 0.0348(8) Uani 1 1 d . . .
Li2 Li 0.0000 0.2526(5) 0.2500 0.0379(12) Uani 1 2 d S . .
C1 C 0.17018(4) 0.7309(2) -0.02998(10) 0.0296(5) Uani 1 1 d . . .
C2 C 0.16294(4) 0.8578(2) -0.00990(10) 0.0312(5) Uani 1 1 d . . .
H2A H 0.1619 0.9208 -0.0438 0.037 Uiso 1 1 calc R . .
C3 C 0.15697(4) 0.9038(2) 0.05380(10) 0.0299(5) Uani 1 1 d . . .
C4 C 0.17752(5) 0.7160(2) -0.10221(11) 0.0419(6) Uani 1 1 d . . .
H4A H 0.1658 0.6491 -0.1239 0.063 Uiso 1 1 calc R . .
H4B H 0.1971 0.6915 -0.1030 0.063 Uiso 1 1 calc R . .
H4C H 0.1743 0.7979 -0.1255 0.063 Uiso 1 1 calc R . .
C5 C 0.14953(5) 1.0480(2) 0.05899(11) 0.0414(6) Uani 1 1 d . . .
H5A H 0.1325 1.0570 0.0818 0.062 Uiso 1 1 calc R . .
H5B H 0.1467 1.0849 0.0147 0.062 Uiso 1 1 calc R . .
H5C H 0.1647 1.0935 0.0838 0.062 Uiso 1 1 calc R . .
C6 C 0.17868(4) 0.5028(2) -0.01733(10) 0.0279(5) Uani 1 1 d . . .
C7 C 0.20693(4) 0.4596(2) -0.01019(10) 0.0327(5) Uani 1 1 d . . .
C8 C 0.21320(5) 0.3359(2) -0.03508(12) 0.0416(6) Uani 1 1 d . . .
H8A H 0.2318 0.3061 -0.0306 0.050 Uiso 1 1 calc R . .
C9 C 0.19262(5) 0.2566(2) -0.06607(12) 0.0460(6) Uani 1 1 d . . .
H9A H 0.1974 0.1747 -0.0826 0.055 Uiso 1 1 calc R . .
C10 C 0.16489(5) 0.2995(2) -0.07251(12) 0.0429(6) Uani 1 1 d . . .
H10A H 0.1510 0.2456 -0.0936 0.051 Uiso 1 1 calc R . .
C11 C 0.15722(4) 0.4217(2) -0.04816(10) 0.0327(5) Uani 1 1 d . . .
C12 C 0.12658(5) 0.4672(2) -0.05336(11) 0.0399(6) Uani 1 1 d . . .
H12A H 0.1266 0.5623 -0.0613 0.048 Uiso 1 1 calc R . .
C13 C 0.10830(6) 0.4041(3) -0.11102(14) 0.0643(8) Uani 1 1 d . . .
H13A H 0.1170 0.4171 -0.1524 0.096 Uiso 1 1 calc R . .
H13B H 0.0899 0.4438 -0.1142 0.096 Uiso 1 1 calc R . .
H13C H 0.1065 0.3116 -0.1027 0.096 Uiso 1 1 calc R . .
C14 C 0.11302(5) 0.4435(3) 0.01285(14) 0.0592(7) Uani 1 1 d . . .
H14A H 0.1233 0.4912 0.0483 0.089 Uiso 1 1 calc R . .
H14B H 0.1135 0.3512 0.0232 0.089 Uiso 1 1 calc R . .
H14C H 0.0937 0.4731 0.0086 0.089 Uiso 1 1 calc R . .
C15 C 0.23025(4) 0.5437(2) 0.02415(11) 0.0395(5) Uani 1 1 d . . .
H15A H 0.2224 0.6319 0.0297 0.047 Uiso 1 1 calc R . .
C16 C 0.25590(5) 0.5576(3) -0.01692(14) 0.0559(7) Uani 1 1 d . . .
H16A H 0.2694 0.6158 0.0058 0.084 Uiso 1 1 calc R . .
H16B H 0.2500 0.5928 -0.0604 0.084 Uiso 1 1 calc R . .
H16C H 0.2644 0.4728 -0.0221 0.084 Uiso 1 1 calc R . .
C17 C 0.23918(5) 0.4909(3) 0.09415(12) 0.0535(7) Uani 1 1 d . . .
H17A H 0.2230 0.4871 0.1203 0.080 Uiso 1 1 calc R . .
H17B H 0.2532 0.5482 0.1159 0.080 Uiso 1 1 calc R . .
H17C H 0.2470 0.4044 0.0904 0.080 Uiso 1 1 calc R . .
C18 C 0.15429(4) 0.88558(19) 0.17185(10) 0.0280(5) Uani 1 1 d . . .
C19 C 0.17811(4) 0.9374(2) 0.20987(10) 0.0312(5) Uani 1 1 d . . .
C20 C 0.17492(5) 0.9774(2) 0.27513(11) 0.0384(5) Uani 1 1 d . . .
H20A H 0.1905 1.0113 0.3008 0.046 Uiso 1 1 calc R . .
C21 C 0.14925(5) 0.9683(2) 0.30290(11) 0.0416(6) Uani 1 1 d . . .
H21A H 0.1477 0.9942 0.3472 0.050 Uiso 1 1 calc R . .
C22 C 0.12586(5) 0.9207(2) 0.26508(11) 0.0374(5) Uani 1 1 d . . .
H22A H 0.1085 0.9165 0.2840 0.045 Uiso 1 1 calc R . .
C23 C 0.12769(4) 0.8788(2) 0.19922(10) 0.0314(5) Uani 1 1 d . . .
C24 C 0.10179(4) 0.8258(2) 0.15853(11) 0.0376(5) Uani 1 1 d . . .
H24A H 0.1052 0.8340 0.1108 0.045 Uiso 1 1 calc R . .
C25 C 0.09734(5) 0.6813(3) 0.17298(15) 0.0572(7) Uani 1 1 d . . .
H25A H 0.1141 0.6330 0.1643 0.086 Uiso 1 1 calc R . .
H25B H 0.0816 0.6490 0.1446 0.086 Uiso 1 1 calc R . .
H25C H 0.0935 0.6705 0.2193 0.086 Uiso 1 1 calc R . .
C26 C 0.07487(5) 0.9018(3) 0.16969(16) 0.0666(8) Uani 1 1 d . . .
H26A H 0.0783 0.9943 0.1649 0.100 Uiso 1 1 calc R . .
H26B H 0.0693 0.8843 0.2141 0.100 Uiso 1 1 calc R . .
H26C H 0.0600 0.8749 0.1371 0.100 Uiso 1 1 calc R . .
C27 C 0.20681(4) 0.9466(2) 0.18048(11) 0.0357(5) Uani 1 1 d . . .
H27A H 0.2036 0.9345 0.1317 0.043 Uiso 1 1 calc R . .
C28 C 0.22629(5) 0.8368(3) 0.20700(15) 0.0586(7) Uani 1 1 d . . .
H28A H 0.2442 0.8446 0.1879 0.088 Uiso 1 1 calc R . .
H28B H 0.2179 0.7534 0.1948 0.088 Uiso 1 1 calc R . .
H28C H 0.2291 0.8430 0.2551 0.088 Uiso 1 1 calc R . .
C29 C 0.22103(5) 1.0788(3) 0.19219(16) 0.0567(7) Uani 1 1 d . . .
H29A H 0.2086 1.1472 0.1747 0.085 Uiso 1 1 calc R . .
H29B H 0.2383 1.0811 0.1697 0.085 Uiso 1 1 calc R . .
H29C H 0.2253 1.0920 0.2396 0.085 Uiso 1 1 calc R . .
C30 C 0.17122(5) 0.5605(2) 0.24516(10) 0.0369(5) Uani 1 1 d . . .
H30A H 0.1563 0.5242 0.2703 0.044 Uiso 1 1 calc R . .
H30B H 0.1699 0.6555 0.2473 0.044 Uiso 1 1 calc R . .
C31 C 0.19952(5) 0.5177(3) 0.27784(12) 0.0473(6) Uani 1 1 d . . .
H31A H 0.2023 0.5559 0.3219 0.071 Uiso 1 1 calc R . .
H31B H 0.2143 0.5466 0.2510 0.071 Uiso 1 1 calc R . .
H31C H 0.2000 0.4236 0.2815 0.071 Uiso 1 1 calc R . .
C32 C 0.16515(5) 0.3788(2) 0.16610(12) 0.0419(6) Uani 1 1 d . . .
H32A H 0.1824 0.3391 0.1861 0.050 Uiso 1 1 calc R . .
H32B H 0.1641 0.3604 0.1182 0.050 Uiso 1 1 calc R . .
C33 C 0.14032(6) 0.3161(3) 0.19576(13) 0.0593(7) Uani 1 1 d . . .
H33A H 0.1395 0.2247 0.1839 0.089 Uiso 1 1 calc R . .
H33B H 0.1232 0.3589 0.1786 0.089 Uiso 1 1 calc R . .
H33C H 0.1424 0.3247 0.2438 0.089 Uiso 1 1 calc R . .
C34 C 0.00531(4) 0.0039(2) 0.31345(10) 0.0314(5) Uani 1 1 d . . .
C35 C 0.0000 -0.0548(3) 0.2500 0.0335(7) Uani 1 2 d S . .
H35A H 0.0000 -0.1462 0.2500 0.040 Uiso 1 2 calc SR . .
C36 C 0.00860(5) -0.0875(2) 0.37345(11) 0.0418(6) Uani 1 1 d . . .
H36A H -0.0036 -0.0588 0.4070 0.063 Uiso 1 1 calc R . .
H36B H 0.0279 -0.0863 0.3919 0.063 Uiso 1 1 calc R . .
H36C H 0.0035 -0.1752 0.3595 0.063 Uiso 1 1 calc R . .
C37 C 0.01470(4) 0.1854(2) 0.38789(10) 0.0311(5) Uani 1 1 d . . .
C38 C -0.00676(5) 0.2375(2) 0.42511(11) 0.0362(5) Uani 1 1 d . . .
C39 C 0.00102(5) 0.3063(3) 0.48399(12) 0.0469(6) Uani 1 1 d . . .
H39A H -0.0130 0.3430 0.5085 0.056 Uiso 1 1 calc R . .
C40 C 0.02901(6) 0.3212(3) 0.50660(12) 0.0520(7) Uani 1 1 d . . .
H40A H 0.0338 0.3684 0.5458 0.062 Uiso 1 1 calc R . .
C41 C 0.04992(5) 0.2659(3) 0.47108(12) 0.0470(6) Uani 1 1 d . . .
H41A H 0.0688 0.2749 0.4872 0.056 Uiso 1 1 calc R . .
C42 C 0.04336(5) 0.1970(2) 0.41154(11) 0.0365(5) Uani 1 1 d . . .
C43 C 0.06681(5) 0.1381(2) 0.37286(11) 0.0403(6) Uani 1 1 d . . .
H43A H 0.0582 0.0684 0.3441 0.048 Uiso 1 1 calc R . .
C44 C 0.07894(8) 0.2382(3) 0.32714(17) 0.0818(10) Uani 1 1 d . . .
H44A H 0.0641 0.2720 0.2964 0.123 Uiso 1 1 calc R . .
H44B H 0.0931 0.1973 0.3023 0.123 Uiso 1 1 calc R . .
H44C H 0.0873 0.3090 0.3536 0.123 Uiso 1 1 calc R . .
C45 C 0.08985(6) 0.0748(4) 0.41888(15) 0.0808(11) Uani 1 1 d . . .
H45A H 0.1023 0.0254 0.3925 0.121 Uiso 1 1 calc R . .
H45B H 0.0814 0.0170 0.4498 0.121 Uiso 1 1 calc R . .
H45C H 0.1005 0.1418 0.4436 0.121 Uiso 1 1 calc R . .
C46 C -0.03788(5) 0.2192(2) 0.40212(12) 0.0426(6) Uani 1 1 d . . .
H46A H -0.0389 0.1574 0.3643 0.051 Uiso 1 1 calc R . .
C47 C -0.05149(5) 0.3476(3) 0.37669(15) 0.0601(7) Uani 1 1 d . . .
H47A H -0.0412 0.3818 0.3408 0.090 Uiso 1 1 calc R . .
H47B H -0.0510 0.4102 0.4128 0.090 Uiso 1 1 calc R . .
H47C H -0.0708 0.3315 0.3605 0.090 Uiso 1 1 calc R . .
C48 C -0.05448(5) 0.1596(3) 0.45686(14) 0.0609(7) Uani 1 1 d . . .
H48A H -0.0460 0.0776 0.4712 0.091 Uiso 1 1 calc R . .
H48B H -0.0737 0.1448 0.4396 0.091 Uiso 1 1 calc R . .
H48C H -0.0542 0.2188 0.4944 0.091 Uiso 1 1 calc R . .
C49 C 0.01268(7) 0.5176(3) 0.30581(17) 0.0711(9) Uani 1 1 d . . .
H49A H 0.0178 0.4585 0.3429 0.085 Uiso 1 1 calc R . .
H49B H -0.0014 0.5786 0.3206 0.085 Uiso 1 1 calc R . .
C50 C 0.03766(7) 0.5915(3) 0.2904(2) 0.0841(10) Uani 1 1 d . . .
H50A H 0.0459 0.6325 0.3306 0.126 Uiso 1 1 calc R . .
H50B H 0.0324 0.6577 0.2575 0.126 Uiso 1 1 calc R . .
H50C H 0.0512 0.5329 0.2728 0.126 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C32 O1 C30 114.73(16) . . ?
C32 O1 Li1 123.78(16) . . ?
C30 O1 Li1 121.40(17) . . ?
C49 O2 C49 115.5(3) . 2 ?
C49 O2 Li2 122.26(14) . . ?
C49 O2 Li2 122.26(14) 2 . ?
C1 N1 C6 118.41(16) . . ?
C1 N1 Li1 120.91(17) . . ?
C6 N1 Li1 120.57(16) . . ?
C3 N2 C18 119.35(17) . . ?
C3 N2 Li1 122.00(17) . . ?
C18 N2 Li1 118.58(16) . . ?
C34 N3 C37 120.56(17) . . ?
C34 N3 Li2 121.49(18) . . ?
C37 N3 Li2 117.92(17) . . ?
O1 Li1 N2 127.70(19) . . ?
O1 Li1 N1 132.4(2) . . ?
N2 Li1 N1 99.88(17) . . ?
N3 Li2 N3 100.2(3) 2 . ?
N3 Li2 O2 129.89(13) 2 . ?
N3 Li2 O2 129.89(13) . . ?
N1 C1 C2 124.31(18) . . ?
N1 C1 C4 119.41(18) . . ?
C2 C1 C4 116.28(18) . . ?
C3 C2 C1 129.52(19) . . ?
N2 C3 C2 123.20(19) . . ?
N2 C3 C5 120.12(18) . . ?
C2 C3 C5 116.68(18) . . ?
C7 C6 C11 120.58(19) . . ?
C7 C6 N1 119.74(18) . . ?
C11 C6 N1 119.59(18) . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 C15 120.18(19) . . ?
C6 C7 C15 121.55(19) . . ?
C9 C8 C7 121.8(2) . . ?
C8 C9 C10 119.6(2) . . ?
C9 C10 C11 121.4(2) . . ?
C10 C11 C6 118.4(2) . . ?
C10 C11 C12 121.4(2) . . ?
C6 C11 C12 120.22(19) . . ?
C11 C12 C13 114.0(2) . . ?
C11 C12 C14 110.75(19) . . ?
C13 C12 C14 109.4(2) . . ?
C16 C15 C7 113.08(19) . . ?
C16 C15 C17 110.4(2) . . ?
C7 C15 C17 110.85(19) . . ?
C19 C18 C23 120.67(18) . . ?
C19 C18 N2 119.43(17) . . ?
C23 C18 N2 119.61(18) . . ?
C20 C19 C18 118.37(19) . . ?
C20 C19 C27 120.57(19) . . ?
C18 C19 C27 121.06(18) . . ?
C21 C20 C19 121.5(2) . . ?
C22 C21 C20 120.0(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C18 118.16(19) . . ?
C22 C23 C24 120.57(19) . . ?
C18 C23 C24 121.27(18) . . ?
C23 C24 C25 111.17(19) . . ?
C23 C24 C26 113.2(2) . . ?
C25 C24 C26 109.6(2) . . ?
C29 C27 C28 110.4(2) . . ?
C29 C27 C19 113.25(19) . . ?
C28 C27 C19 110.90(19) . . ?
O1 C30 C31 112.90(18) . . ?
O1 C32 C33 113.85(19) . . ?
N3 C34 C35 123.4(2) . . ?
N3 C34 C36 119.78(19) . . ?
C35 C34 C36 116.9(2) . . ?
C34 C35 C34 129.7(3) 2 . ?
C42 C37 C38 120.56(19) . . ?
C42 C37 N3 119.74(18) . . ?
C38 C37 N3 119.39(18) . . ?
C39 C38 C37 118.6(2) . . ?
C39 C38 C46 120.2(2) . . ?
C37 C38 C46 121.15(19) . . ?
C40 C39 C38 121.2(2) . . ?
C39 C40 C41 119.8(2) . . ?
C40 C41 C42 121.4(2) . . ?
C41 C42 C37 118.3(2) . . ?
C41 C42 C43 120.4(2) . . ?
C37 C42 C43 121.26(19) . . ?
C45 C43 C44 111.3(2) . . ?
C45 C43 C42 112.3(2) . . ?
C44 C43 C42 111.5(2) . . ?
C38 C46 C48 112.00(19) . . ?
C38 C46 C47 111.8(2) . . ?
C48 C46 C47 110.6(2) . . ?
O2 C49 C50 114.2(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
O1 C32 1.443(3) . ?
O1 C30 1.444(2) . ?
O1 Li1 1.911(4) . ?
O2 C49 1.446(3) . ?
O2 C49 1.446(3) 2 ?
O2 Li2 1.924(5) . ?
N1 C1 1.324(3) . ?
N1 C6 1.428(3) . ?
N1 Li1 1.917(4) . ?
N2 C3 1.325(3) . ?
N2 C18 1.424(3) . ?
N2 Li1 1.912(4) . ?
N3 C34 1.322(3) . ?
N3 C37 1.428(3) . ?
N3 Li2 1.905(4) . ?
Li2 N3 1.905(4) 2 ?
C1 C2 1.402(3) . ?
C1 C4 1.514(3) . ?
C2 C3 1.402(3) . ?
C3 C5 1.513(3) . ?
C6 C7 1.404(3) . ?
C6 C11 1.412(3) . ?
C7 C8 1.393(3) . ?
C7 C15 1.517(3) . ?
C8 C9 1.374(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.392(3) . ?
C11 C12 1.518(3) . ?
C12 C13 1.526(3) . ?
C12 C14 1.530(3) . ?
C15 C16 1.521(3) . ?
C15 C17 1.524(3) . ?
C18 C19 1.411(3) . ?
C18 C23 1.411(3) . ?
C19 C20 1.382(3) . ?
C19 C27 1.522(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.516(3) . ?
C24 C25 1.515(3) . ?
C24 C26 1.521(3) . ?
C27 C29 1.514(3) . ?
C27 C28 1.517(3) . ?
C30 C31 1.508(3) . ?
C32 C33 1.498(4) . ?
C34 C35 1.404(2) . ?
C34 C36 1.513(3) . ?
C35 C34 1.404(2) 2 ?
C37 C42 1.406(3) . ?
C37 C38 1.406(3) . ?
C38 C39 1.392(3) . ?
C38 C46 1.520(3) . ?
C39 C40 1.374(3) . ?
C40 C41 1.380(4) . ?
C41 C42 1.393(3) . ?
C42 C43 1.522(3) . ?
C43 C45 1.514(4) . ?
C43 C44 1.509(4) . ?
C46 C48 1.519(3) . ?
C46 C47 1.525(4) . ?
C49 C50 1.453(4) . ?
