# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rmmf2
_database_code_depnum_ccdc_archive 'CCDC 1973293'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H52 Li2 N2 O4'
_chemical_formula_weight         542.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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'

_cell_length_a                   9.0773(3)
_cell_length_b                   20.9604(6)
_cell_length_c                   9.2929(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.088(4)
_cell_angle_gamma                90
_cell_volume                     1638.34(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2921
_cell_measurement_theta_max      72.8960
_cell_measurement_theta_min      4.2310

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.08831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7885
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.218
_diffrn_reflns_theta_max         69.985
_diffrn_reflns_theta_full        69.985
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3103
_reflns_number_gt                2523
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3103
_refine_ls_number_parameters     215
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.3569
_refine_ls_wR_factor_gt          0.3328
_refine_ls_goodness_of_fit_ref   1.539
_refine_ls_restrained_S_all      1.587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.4020(5) 0.4570(2) 0.9991(5) 0.0411(9) Uani 1 1 d . . . . .
O1 O 0.1934(2) 0.43477(10) 0.8376(2) 0.0475(6) Uani 1 1 d D U . . .
O2 O 0.4132(3) 0.38870(10) 1.1479(3) 0.0638(7) Uani 1 1 d D U . . .
N1 N 0.5826(2) 0.45302(10) 0.9156(2) 0.0415(6) Uani 1 1 d . . . . .
C1 C 0.6871(3) 0.40307(12) 0.9664(3) 0.0434(7) Uani 1 1 d . . . . .
C2 C 0.7093(4) 0.35608(15) 0.8663(4) 0.0573(8) Uani 1 1 d . . . . .
H2 H 0.6501 0.3587 0.7577 0.069 Uiso 1 1 calc R U . . .
C3 C 0.8166(5) 0.30629(17) 0.9249(6) 0.0796(13) Uani 1 1 d . . . . .
H3 H 0.8299 0.2758 0.8552 0.096 Uiso 1 1 calc R U . . .
C4 C 0.9041(5) 0.30016(18) 1.0822(6) 0.0830(13) Uani 1 1 d . . . . .
H4 H 0.9753 0.2655 1.1214 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8852(4) 0.34545(18) 1.1796(5) 0.0702(10) Uani 1 1 d . . . . .
H5 H 0.9462 0.3423 1.2877 0.084 Uiso 1 1 calc R U . . .
C6 C 0.7802(3) 0.39578(14) 1.1258(4) 0.0515(8) Uani 1 1 d . . . . .
H6 H 0.7705 0.4261 1.1978 0.062 Uiso 1 1 calc R U . . .
C7 C 0.0639(3) 0.45336(15) 0.8835(3) 0.0512(8) Uani 1 1 d . U . . .
H7A H 0.0927 0.4916 0.9510 0.061 Uiso 1 1 calc R U . . .
H7B H 0.0361 0.4183 0.9401 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0729(3) 0.46773(17) 0.7333(4) 0.0592(8) Uani 1 1 d D U . . .
H8A H -0.0738 0.5133 0.7050 0.071 Uiso 1 1 calc R U . A 1
H8B H -0.1760 0.4569 0.7408 0.071 Uiso 1 1 calc R U . A 1
C9 C -0.0401(10) 0.4251(8) 0.6161(15) 0.063(3) Uani 0.609(6) 1 d D U P B 1
H9A H -0.0873 0.4431 0.5100 0.076 Uiso 0.609(6) 1 calc R U P B 1
H9B H -0.0825 0.3816 0.6159 0.076 Uiso 0.609(6) 1 calc R U P B 1
C10 C 0.1407(5) 0.4247(2) 0.6744(5) 0.0500(10) Uani 0.609(6) 1 d D U P B 1
H10 H 0.1763 0.4614 0.6268 0.060 Uiso 0.609(6) 1 calc R U P B 1
C11 C 0.2134(11) 0.3640(3) 0.6420(11) 0.068(2) Uani 0.609(6) 1 d D U P B 1
H11A H 0.3295 0.3678 0.6848 0.102 Uiso 0.609(6) 1 calc R U P B 1
H11B H 0.1759 0.3571 0.5296 0.102 Uiso 0.609(6) 1 calc R U P B 1
H11C H 0.1818 0.3278 0.6907 0.102 Uiso 0.609(6) 1 calc R U P B 1
C12 C 0.4120(14) 0.3265(4) 1.0816(13) 0.080(2) Uani 0.649(5) 1 d D U P C 1
H12A H 0.5008 0.3225 1.0448 0.096 Uiso 0.649(5) 1 calc R U P C 1
H12B H 0.3107 0.3194 0.9925 0.096 Uiso 0.649(5) 1 calc R U P C 1
C13 C 0.4299(18) 0.2795(4) 1.2053(12) 0.134(4) Uani 0.649(5) 1 d D U P C 1
H13A H 0.3576 0.2428 1.1632 0.161 Uiso 0.649(5) 1 calc R U P C 1
H13B H 0.5405 0.2634 1.2496 0.161 Uiso 0.649(5) 1 calc R U P C 1
C14 C 0.3903(11) 0.3118(3) 1.3222(9) 0.098(2) Uani 0.649(5) 1 d D U P C 1
H14A H 0.4687 0.3016 1.4270 0.118 Uiso 0.649(5) 1 calc R U P C 1
H14B H 0.2833 0.2990 1.3165 0.118 Uiso 0.649(5) 1 calc R U P C 1
C15 C 0.3940(9) 0.3814(3) 1.2886(6) 0.0817(15) Uani 0.649(5) 1 d D U P C 1
H15 H 0.2827 0.3960 1.2661 0.098 Uiso 0.649(5) 1 calc R U P C 1
C16 C 0.4946(10) 0.4312(4) 1.3943(8) 0.0866(18) Uani 0.649(5) 1 d D U P C 1
H16A H 0.5926 0.4367 1.3746 0.130 Uiso 0.649(5) 1 calc R U P C 1
H16B H 0.5211 0.4181 1.5024 0.130 Uiso 0.649(5) 1 calc R U P C 1
H16C H 0.4362 0.4717 1.3755 0.130 Uiso 0.649(5) 1 calc R U P C 1
C9A C -0.0503(17) 0.4154(13) 0.629(3) 0.063(3) Uani 0.391(6) 1 d D . P B 2
H9A1 H -0.1285 0.3807 0.6146 0.076 Uiso 0.391(6) 1 calc R U P B 2
H9A2 H -0.0637 0.4328 0.5258 0.076 Uiso 0.391(6) 1 calc R U P B 2
C10A C 0.1188(8) 0.3905(4) 0.7122(8) 0.0500(10) Uani 0.391(6) 1 d D . P B 2
H10A H 0.1159 0.3470 0.7549 0.060 Uiso 0.391(6) 1 calc R U P B 2
C11A C 0.2180(19) 0.3896(6) 0.6126(18) 0.068(2) Uani 0.391(6) 1 d D . P B 2
H11D H 0.2092 0.4309 0.5605 0.102 Uiso 0.391(6) 1 calc R U P B 2
H11E H 0.1794 0.3558 0.5345 0.102 Uiso 0.391(6) 1 calc R U P B 2
H11F H 0.3295 0.3815 0.6782 0.102 Uiso 0.391(6) 1 calc R U P B 2
C15A C 0.5028(15) 0.3903(5) 1.3118(9) 0.0817(15) Uani 0.351(5) 1 d D . P C 2
H15A H 0.6034 0.4138 1.3269 0.098 Uiso 0.351(5) 1 calc R U P C 2
C16A C 0.4202(19) 0.4271(8) 1.3962(17) 0.0866(18) Uani 0.351(5) 1 d D . P C 2
H16D H 0.3674 0.4643 1.3342 0.130 Uiso 0.351(5) 1 calc R U P C 2
H16E H 0.4981 0.4415 1.4963 0.130 Uiso 0.351(5) 1 calc R U P C 2
H16F H 0.3409 0.3999 1.4138 0.130 Uiso 0.351(5) 1 calc R U P C 2
C14A C 0.549(2) 0.3221(5) 1.3578(16) 0.098(2) Uani 0.351(5) 1 d D . P C 2
H14C H 0.4828 0.3037 1.4108 0.118 Uiso 0.351(5) 1 calc R U P C 2
H14D H 0.6623 0.3194 1.4286 0.118 Uiso 0.351(5) 1 calc R U P C 2
C13A C 0.522(3) 0.2866(9) 1.2069(19) 0.134(4) Uani 0.351(5) 1 d D . P C 2
H13C H 0.6185 0.2897 1.1810 0.161 Uiso 0.351(5) 1 calc R U P C 2
H13D H 0.5016 0.2409 1.2189 0.161 Uiso 0.351(5) 1 calc R U P C 2
C12A C 0.383(3) 0.3155(10) 1.079(3) 0.080(2) Uani 0.351(5) 1 d D . P C 2
H12C H 0.2798 0.2978 1.0741 0.096 Uiso 0.351(5) 1 calc R U P C 2
H12D H 0.3912 0.3119 0.9759 0.096 Uiso 0.351(5) 1 calc R U P C 2
H1 H 0.534(4) 0.4527(15) 0.812(4) 0.044(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.966(5) . ?
Li1 O1 1.979(4) . ?
Li1 N1 2.030(5) 3_667 ?
Li1 N1 2.063(5) . ?
Li1 Li1 2.528(8) 3_667 ?
O1 C10 1.425(4) . ?
O1 C10A 1.443(6) . ?
O1 C7 1.446(3) . ?
O2 C15 1.392(5) . ?
O2 C15A 1.432(8) . ?
O2 C12 1.441(9) . ?
O2 C12A 1.65(2) . ?
N1 C1 1.372(3) . ?
N1 Li1 2.030(5) 3_667 ?
N1 H1 0.89(3) . ?
C1 C6 1.411(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.523(7) . ?
C8 C9A 1.529(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.514(7) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.476(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.435(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.495(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.488(8) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9A C10A 1.527(10) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C10A C11A 1.515(9) . ?
C10A H10A 1.0000 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C15A C16A 1.489(9) . ?
C15A C14A 1.508(9) . ?
C15A H15A 1.0000 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C14A C13A 1.524(10) . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C13A C12A 1.503(10) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?

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
O2 Li1 O1 98.2(2) . . ?
O2 Li1 N1 115.1(2) . 3_667 ?
O1 Li1 N1 114.9(2) . 3_667 ?
O2 Li1 N1 113.4(2) . . ?
O1 Li1 N1 112.0(2) . . ?
N1 Li1 N1 103.7(2) 3_667 . ?
O2 Li1 Li1 131.6(3) . 3_667 ?
O1 Li1 Li1 130.0(3) . 3_667 ?
N1 Li1 Li1 52.43(16) 3_667 3_667 ?
N1 Li1 Li1 51.27(16) . 3_667 ?
C10 O1 C7 111.7(2) . . ?
C10A O1 C7 103.0(3) . . ?
C10 O1 Li1 133.2(3) . . ?
C10A O1 Li1 142.0(3) . . ?
C7 O1 Li1 111.4(2) . . ?
C15 O2 C12 108.6(5) . . ?
C15A O2 C12A 112.5(9) . . ?
C15 O2 Li1 138.5(3) . . ?
C15A O2 Li1 126.1(5) . . ?
C12 O2 Li1 111.6(4) . . ?
C12A O2 Li1 116.6(9) . . ?
C1 N1 Li1 129.6(2) . 3_667 ?
C1 N1 Li1 116.5(2) . . ?
Li1 N1 Li1 76.3(2) 3_667 . ?
C1 N1 H1 111(2) . . ?
Li1 N1 H1 111(2) 3_667 . ?
Li1 N1 H1 105(2) . . ?
N1 C1 C6 120.5(2) . . ?
N1 C1 C2 123.6(3) . . ?
C6 C1 C2 115.9(3) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
O1 C7 C8 105.0(2) . . ?
O1 C7 H7A 110.7 . . ?
C8 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
C8 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
C7 C8 C9 103.3(5) . . ?
C7 C8 C9A 100.6(7) . . ?
C7 C8 H8A 111.1 . . ?
C9 C8 H8A 111.1 . . ?
C7 C8 H8B 111.1 . . ?
C9 C8 H8B 111.1 . . ?
H8A C8 H8B 109.1 . . ?
C8 C9 C10 102.9(5) . . ?
C8 C9 H9A 111.2 . . ?
C10 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
C10 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O1 C10 C11 109.9(5) . . ?
O1 C10 C9 105.3(5) . . ?
C11 C10 C9 115.2(6) . . ?
O1 C10 H10 108.8 . . ?
C11 C10 H10 108.8 . . ?
C9 C10 H10 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 106.9(8) . . ?
O2 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
O2 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C12 106.8(8) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 C15 105.7(6) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
O2 C15 C16 106.3(5) . . ?
O2 C15 C14 108.9(5) . . ?
C16 C15 C14 127.1(7) . . ?
O2 C15 H15 104.1 . . ?
C16 C15 H15 104.1 . . ?
C14 C15 H15 104.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10A C9A C8 105.8(8) . . ?
C10A C9A H9A1 110.6 . . ?
C8 C9A H9A1 110.6 . . ?
C10A C9A H9A2 110.6 . . ?
C8 C9A H9A2 110.6 . . ?
H9A1 C9A H9A2 108.7 . . ?
O1 C10A C11A 107.2(8) . . ?
O1 C10A C9A 105.5(6) . . ?
C11A C10A C9A 114.2(14) . . ?
O1 C10A H10A 109.9 . . ?
C11A C10A H10A 109.9 . . ?
C9A C10A H10A 109.9 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
O2 C15A C16A 112.1(10) . . ?
O2 C15A C14A 105.4(9) . . ?
C16A C15A C14A 119.0(11) . . ?
O2 C15A H15A 106.5 . . ?
C16A C15A H15A 106.5 . . ?
C14A C15A H15A 106.5 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15A C14A C13A 105.7(11) . . ?
C15A C14A H14C 110.6 . . ?
C13A C14A H14C 110.6 . . ?
C15A C14A H14D 110.6 . . ?
C13A C14A H14D 110.6 . . ?
H14C C14A H14D 108.7 . . ?
C12A C13A C14A 109.2(18) . . ?
C12A C13A H13C 109.8 . . ?
C14A C13A H13C 109.8 . . ?
C12A C13A H13D 109.8 . . ?
C14A C13A H13D 109.8 . . ?
H13C C13A H13D 108.3 . . ?
C13A C12A O2 95.6(15) . . ?
C13A C12A H12C 112.6 . . ?
O2 C12A H12C 112.6 . . ?
C13A C12A H12D 112.6 . . ?
O2 C12A H12D 112.6 . . ?
H12C C12A H12D 110.1 . . ?

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
Li1 N1 C1 C6 32.6(4) 3_667 . . . ?
Li1 N1 C1 C6 -61.3(3) . . . . ?
Li1 N1 C1 C2 -147.5(3) 3_667 . . . ?
Li1 N1 C1 C2 118.6(3) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 0.7(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 C6 1.2(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C10 O1 C7 C8 -11.2(4) . . . . ?
C10A O1 C7 C8 -46.4(4) . . . . ?
Li1 O1 C7 C8 150.1(2) . . . . ?
O1 C7 C8 C9 28.3(8) . . . . ?
O1 C7 C8 C9A 38.2(14) . . . . ?
C7 C8 C9 C10 -34.3(12) . . . . ?
C7 O1 C10 C11 -135.4(5) . . . . ?
Li1 O1 C10 C11 68.8(6) . . . . ?
C7 O1 C10 C9 -10.8(8) . . . . ?
Li1 O1 C10 C9 -166.6(7) . . . . ?
C8 C9 C10 O1 27.9(12) . . . . ?
C8 C9 C10 C11 149.1(8) . . . . ?
C15 O2 C12 C13 -13.4(11) . . . . ?
Li1 O2 C12 C13 176.9(8) . . . . ?
O2 C12 C13 C14 18.1(13) . . . . ?
C12 C13 C14 C15 -15.6(13) . . . . ?
C12 O2 C15 C16 143.6(7) . . . . ?
Li1 O2 C15 C16 -50.9(9) . . . . ?
C12 O2 C15 C14 3.7(9) . . . . ?
Li1 O2 C15 C14 169.2(5) . . . . ?
C13 C14 C15 O2 7.6(11) . . . . ?
C13 C14 C15 C16 -121.5(9) . . . . ?
C7 C8 C9A C10A -16(2) . . . . ?
C7 O1 C10A C11A 156.4(7) . . . . ?
Li1 O1 C10A C11A -49.0(11) . . . . ?
C7 O1 C10A C9A 34.3(15) . . . . ?
Li1 O1 C10A C9A -171.1(15) . . . . ?
C8 C9A C10A O1 -10(2) . . . . ?
C8 C9A C10A C11A -127.8(17) . . . . ?
C12A O2 C15A C16A -125.8(14) . . . . ?
Li1 O2 C15A C16A 79.9(12) . . . . ?
C12A O2 C15A C14A 5.1(15) . . . . ?
Li1 O2 C15A C14A -149.2(8) . . . . ?
O2 C15A C14A C13A 15.8(18) . . . . ?
C16A C15A C14A C13A 142.6(15) . . . . ?
C15A C14A C13A C12A -33(2) . . . . ?
C14A C13A C12A O2 33(2) . . . . ?
C15A O2 C12A C13A -23.5(18) . . . . ?
Li1 O2 C12A C13A 133.4(13) . . . . ?

_refine_diff_density_max         0.846
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.086

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf-3a
_database_code_depnum_ccdc_archive 'CCDC 1973295'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Li2 N6 O2'
_chemical_formula_sum            'C30 H36 Li2 N6 O2'
_chemical_formula_weight         526.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7406(4)
_cell_length_b                   10.9189(4)
_cell_length_c                   14.1465(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.012(5)
_cell_angle_gamma                90
_cell_volume                     1438.74(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    123.35(10)
_cell_measurement_theta_max      72.3240
_cell_measurement_theta_min      6.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10712
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.198
_diffrn_reflns_theta_min         4.914
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.35(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -4.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  125.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  4 omega  -13.00   77.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00   60.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000    0.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  125.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  117.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega   52.00  113.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   18.00   75.00   1.0000    1.4500
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  174.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 11 omega   56.00  104.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   90.0000 48

#__ type_ start__ end____ width___ exp.time_
 12 omega   45.00   70.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   53.00   93.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 14 omega   84.00  115.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   48.00   74.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  103.00  133.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
 17 omega   48.00   93.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000    0.0000 45

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00  107.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 65

#__ type_ start__ end____ width___ exp.time_
 19 omega   50.00  135.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
 20 omega   52.00   78.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega  100.00  133.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 22 omega  110.00  176.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 66

#__ type_ start__ end____ width___ exp.time_
 23 omega   45.00   88.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000    0.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   73.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 25 omega   47.00  133.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
 26 omega  143.00  168.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 27 omega   74.00  114.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -30.0000 40

#__ type_ start__ end____ width___ exp.time_
 28 omega  102.00  164.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 62

#__ type_ start__ end____ width___ exp.time_
 29 omega   56.00   90.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 30 omega   91.00  127.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -30.0000 36

#__ type_ start__ end____ width___ exp.time_
 31 omega  137.00  175.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
 32 omega   93.00  147.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 33 omega   61.00   87.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  179.0000  -60.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1404477000
_diffrn_orient_matrix_UB_12      -0.0737911000
_diffrn_orient_matrix_UB_13      -0.0365622000
_diffrn_orient_matrix_UB_21      0.0051492000
_diffrn_orient_matrix_UB_22      -0.0274790000
_diffrn_orient_matrix_UB_23      0.1078037000
_diffrn_orient_matrix_UB_31      -0.0871845000
_diffrn_orient_matrix_UB_32      0.1170943000
_diffrn_orient_matrix_UB_33      0.0021907000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2274
_reflns_number_total             2857
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2857
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+0.1093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C12 = O1-C15 = O2-C20 = O2-C17
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(C14)
Uanis(O1) = Uanis(O2)
4. Others
 Sof(O2)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C17)=Sof(H17)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C19)=Sof(H19A)=Sof(H19B)=1-
 FVAR(1)
 Sof(O1)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(H14A)=Sof(H14B)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C15(H15)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C19(H19A,H19B), C13(H13A,H13B), C12(H12A,
 H12B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C7(H7), C9(H9), C10(H10)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.0532(3) 0.3889(2) 0.5537(2) 0.0321(6) Uani 1 1 d . . . . .
N1 N 0.14899(15) 0.29455(13) 0.46173(11) 0.0341(4) Uani 1 1 d . . . . .
N2 N 0.14425(15) 0.50216(11) 0.44976(11) 0.0310(4) Uani 1 1 d . . . . .
N3 N 0.13058(15) 0.70999(13) 0.44660(11) 0.0338(4) Uani 1 1 d . . . . .
C1 C 0.1753(2) 0.18346(15) 0.43144(14) 0.0392(4) Uani 1 1 d . . . . .
H1 H 0.147890 0.114426 0.462617 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2392(2) 0.16211(15) 0.35822(14) 0.0396(4) Uani 1 1 d . . . . .
H2 H 0.256292 0.081208 0.339680 0.047 Uiso 1 1 calc R . . . .
C3 C 0.27777(19) 0.26395(15) 0.31235(13) 0.0358(4) Uani 1 1 d . . . . .
H3 H 0.321679 0.253446 0.261122 0.043 Uiso 1 1 calc R . . . .
C4 C 0.25205(17) 0.37979(14) 0.34153(13) 0.0326(4) Uani 1 1 d . . . . .
H4 H 0.278214 0.449642 0.310658 0.039 Uiso 1 1 calc R . . . .
C5 C 0.18644(16) 0.39418(13) 0.41775(12) 0.0284(4) Uani 1 1 d . . . . .
C8 C 0.41544(18) 0.74078(15) 0.45104(13) 0.0360(4) Uani 1 1 d . . . . .
H8 H 0.512976 0.751162 0.452776 0.043 Uiso 1 1 calc R . . . .
C6 C 0.21272(17) 0.60987(13) 0.44501(12) 0.0291(4) Uani 1 1 d . . . . .
C7 C 0.35686(17) 0.62498(14) 0.44547(13) 0.0330(4) Uani 1 1 d . . . . .
H7 H 0.413608 0.555328 0.441944 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3303(2) 0.84231(15) 0.45410(13) 0.0389(4) Uani 1 1 d . . . . .
H9 H 0.367560 0.923139 0.457843 0.047 Uiso 1 1 calc R . . . .
C10 C 0.18995(19) 0.82093(15) 0.45147(14) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.131263 0.889877 0.453246 0.047 Uiso 1 1 calc R . . . .
O2 O 0.2014(5) 0.4282(5) 0.6800(5) 0.0335(8) Uani 0.526(4) 1 d D . P A 2
C18 C 0.3177(7) 0.5716(9) 0.8002(8) 0.0485(13) Uani 0.526(4) 1 d . . P A 2
H18A H 0.355331 0.521821 0.860761 0.058 Uiso 0.526(4) 1 calc R . P A 2
H18B H 0.314827 0.658754 0.818765 0.058 Uiso 0.526(4) 1 calc R . P A 2
C21 C 0.0801(5) 0.4783(5) 0.7994(4) 0.0523(12) Uani 0.526(4) 1 d . . P A 2
H21A H -0.010689 0.447609 0.755303 0.078 Uiso 0.526(4) 1 calc GR . P A 2
H21B H 0.060443 0.543987 0.840838 0.078 Uiso 0.526(4) 1 calc GR . P A 2
H21C H 0.130887 0.411457 0.841525 0.078 Uiso 0.526(4) 1 calc GR . P A 2
C17 C 0.1710(4) 0.5269(3) 0.7391(3) 0.0377(8) Uani 0.526(4) 1 d D . P A 2
H17 H 0.119044 0.594243 0.695079 0.045 Uiso 0.526(4) 1 calc R . P A 2
C20 C 0.3506(5) 0.4310(4) 0.6834(4) 0.0455(10) Uani 0.526(4) 1 d D . P A 2
H20A H 0.360959 0.423714 0.616086 0.055 Uiso 0.526(4) 1 calc R . P A 2
H20B H 0.403643 0.363051 0.724492 0.055 Uiso 0.526(4) 1 calc R . P A 2
C19 C 0.4068(4) 0.5537(4) 0.7287(3) 0.0445(9) Uani 0.526(4) 1 d . . P A 2
H19A H 0.388533 0.619297 0.678275 0.053 Uiso 0.526(4) 1 calc R . P A 2
H19B H 0.510744 0.550159 0.763926 0.053 Uiso 0.526(4) 1 calc R . P A 2
O1 O 0.1629(7) 0.4277(6) 0.6931(5) 0.0335(8) Uani 0.474(4) 1 d D . P A 1
C13 C 0.1230(5) 0.5531(4) 0.8179(3) 0.0413(9) Uani 0.474(4) 1 d . . P A 1
H13A H 0.124394 0.550182 0.888103 0.050 Uiso 0.474(4) 1 calc R . P A 1
H13B H 0.051599 0.614500 0.782469 0.050 Uiso 0.474(4) 1 calc R . P A 1
C12 C 0.0927(5) 0.4283(4) 0.7697(3) 0.0401(10) Uani 0.474(4) 1 d D . P A 1
H12A H 0.131797 0.362806 0.818571 0.048 Uiso 0.474(4) 1 calc R . P A 1
H12B H -0.011887 0.415503 0.741284 0.048 Uiso 0.474(4) 1 calc R . P A 1
C15 C 0.2606(4) 0.5310(3) 0.7073(3) 0.0368(9) Uani 0.474(4) 1 d D . P A 1
H15 H 0.217569 0.595142 0.656876 0.044 Uiso 0.474(4) 1 calc R . P A 1
C16 C 0.3981(6) 0.4882(7) 0.6922(5) 0.0631(17) Uani 0.474(4) 1 d . . P A 1
H16A H 0.441483 0.425700 0.741664 0.095 Uiso 0.474(4) 1 calc GR . P A 1
H16B H 0.464140 0.557580 0.699181 0.095 Uiso 0.474(4) 1 calc GR . P A 1
H16C H 0.379113 0.453102 0.625835 0.095 Uiso 0.474(4) 1 calc GR . P A 1
C14 C 0.2713(8) 0.5801(10) 0.8077(9) 0.0485(13) Uani 0.474(4) 1 d . . P A 1
H14A H 0.291366 0.669088 0.811526 0.058 Uiso 0.474(4) 1 calc R . P A 1
H14B H 0.347066 0.537420 0.859317 0.058 Uiso 0.474(4) 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Li1 2.889(5) 3_566 ?
Li1 N1 2.081(3) . ?
Li1 N2 2.289(3) . ?
Li1 N2 2.250(3) 3_566 ?
Li1 N3 2.090(3) 3_566 ?
Li1 C5 2.616(3) . ?
Li1 C6 2.596(3) 3_566 ?
Li1 O2 1.988(7) . ?
Li1 O1 1.994(8) . ?
N1 C1 1.336(2) . ?
N1 C5 1.355(2) . ?
N2 C5 1.3685(19) . ?
N2 C6 1.363(2) . ?
N3 C6 1.3587(19) . ?
N3 C10 1.335(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.380(2) . ?
C8 C9 1.393(2) . ?
C6 C7 1.412(2) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.376(2) . ?
C10 H10 0.9500 . ?
O2 C17 1.446(5) . ?
O2 C20 1.440(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17 1.517(9) . ?
C18 C19 1.525(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C17 1.495(6) . ?
C17 H17 1.0000 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.516(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O1 C12 1.441(6) . ?
O1 C15 1.452(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.513(6) . ?
C13 C14 1.522(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15 1.0000 . ?
C15 C16 1.492(6) . ?
C15 C14 1.493(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 Li1 104.18(16) . 3_566 ?
N1 Li1 N2 62.46(9) . . ?
N1 Li1 N2 141.70(15) . 3_566 ?
N1 Li1 N3 106.48(13) . 3_566 ?
N1 Li1 C5 30.95(6) . . ?
N1 Li1 C6 129.62(13) . 3_566 ?
N2 Li1 Li1 49.88(9) . 3_566 ?
N2 Li1 Li1 51.06(9) 3_566 3_566 ?
N2 Li1 N2 100.94(11) 3_566 . ?
N2 Li1 C5 125.26(13) 3_566 . ?
N2 Li1 C5 31.51(6) . . ?
N2 Li1 C6 31.66(6) 3_566 3_566 ?
N2 Li1 C6 125.21(12) . 3_566 ?
N3 Li1 Li1 104.91(15) 3_566 3_566 ?
N3 Li1 N2 140.42(15) 3_566 . ?
N3 Li1 N2 63.03(9) 3_566 3_566 ?
N3 Li1 C5 128.25(13) 3_566 . ?
N3 Li1 C6 31.41(6) 3_566 3_566 ?
C5 Li1 Li1 76.95(12) . 3_566 ?
C6 Li1 Li1 78.11(12) 3_566 3_566 ?
C6 Li1 C5 135.71(13) 3_566 . ?
O2 Li1 N1 109.18(17) . . ?
O2 Li1 N2 98.32(18) . . ?
O2 Li1 C5 105.68(16) . . ?
O2 Li1 C6 117.11(17) . 3_566 ?
O1 Li1 Li1 110.3(2) . 3_566 ?
O1 Li1 N1 121.0(2) . . ?
O1 Li1 N2 96.7(2) . 3_566 ?
O1 Li1 N2 108.93(19) . . ?
O1 Li1 N3 108.79(19) . 3_566 ?
O1 Li1 C5 119.00(17) . . ?
O1 Li1 C6 103.80(17) . 3_566 ?
C1 N1 Li1 144.36(14) . . ?
C1 N1 C5 118.63(15) . . ?
C5 N1 Li1 96.87(13) . . ?
Li1 N2 Li1 79.06(11) 3_566 . ?
C5 N2 Li1 141.81(13) . 3_566 ?
C5 N2 Li1 87.54(11) . . ?
C6 N2 Li1 141.70(13) . . ?
C6 N2 Li1 88.29(11) . 3_566 ?
C6 N2 C5 121.90(14) . . ?
C6 N3 Li1 95.32(13) . 3_566 ?
C10 N3 Li1 145.74(14) . 3_566 ?
C10 N3 C6 118.85(15) . . ?
N1 C1 H1 117.7 . . ?
N1 C1 C2 124.53(16) . . ?
C2 C1 H1 117.7 . . ?
C1 C2 H2 121.3 . . ?
C1 C2 C3 117.30(15) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.75(16) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.57(15) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 Li1 52.18(10) . . ?
N1 C5 N2 113.11(14) . . ?
N1 C5 C4 120.22(14) . . ?
N2 C5 Li1 60.95(10) . . ?
N2 C5 C4 126.48(14) . . ?
C4 C5 Li1 171.94(13) . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.41(15) . . ?
C9 C8 H8 120.3 . . ?
N2 C6 Li1 60.04(10) . 3_566 ?
N2 C6 C7 126.92(14) . . ?
N3 C6 Li1 53.28(10) . 3_566 ?
N3 C6 N2 113.23(14) . . ?
N3 C6 C7 119.70(14) . . ?
C7 C6 Li1 172.96(13) . 3_566 ?
C8 C7 C6 120.09(14) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C8 C9 H9 121.3 . . ?
C10 C9 C8 117.39(15) . . ?
C10 C9 H9 121.3 . . ?
N3 C10 C9 124.53(15) . . ?
N3 C10 H10 117.7 . . ?
C9 C10 H10 117.7 . . ?
C17 O2 Li1 117.6(4) . . ?
C20 O2 Li1 119.6(4) . . ?
C20 O2 C17 109.9(4) . . ?
H18A C18 H18B 109.3 . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 C19 101.8(6) . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
O2 C17 C18 104.5(4) . . ?
O2 C17 C21 108.7(4) . . ?
O2 C17 H17 109.8 . . ?
C18 C17 H17 109.8 . . ?
C21 C17 C18 113.9(5) . . ?
C21 C17 H17 109.8 . . ?
O2 C20 H20A 110.6 . . ?
O2 C20 H20B 110.6 . . ?
O2 C20 C19 105.6(4) . . ?
H20A C20 H20B 108.8 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C18 C19 H19A 111.6 . . ?
C18 C19 H19B 111.6 . . ?
C20 C19 C18 100.9(5) . . ?
C20 C19 H19A 111.6 . . ?
C20 C19 H19B 111.6 . . ?
H19A C19 H19B 109.4 . . ?
C12 O1 Li1 120.7(4) . . ?
C12 O1 C15 109.2(5) . . ?
C15 O1 Li1 116.2(4) . . ?
H13A C13 H13B 109.3 . . ?
C12 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
C12 C13 C14 101.3(5) . . ?
C14 C13 H13A 111.5 . . ?
C14 C13 H13B 111.5 . . ?
O1 C12 C13 105.7(4) . . ?
O1 C12 H12A 110.6 . . ?
O1 C12 H12B 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
O1 C15 H15 108.9 . . ?
O1 C15 C16 108.5(4) . . ?
O1 C15 C14 105.7(5) . . ?
C16 C15 H15 108.9 . . ?
C16 C15 C14 115.7(4) . . ?
C14 C15 H15 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 C13 102.5(6) . . ?
C15 C14 H14A 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?

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
Li1 N1 C1 C2 174.7(2) . . . . ?
Li1 N1 C5 N2 -1.40(17) . . . . ?
Li1 N1 C5 C4 -176.76(15) . . . . ?
Li1 N2 C5 Li1 -68.8(2) 3_566 . . . ?
Li1 N2 C5 N1 1.26(16) . . . . ?
Li1 N2 C5 N1 -67.5(3) 3_566 . . . ?
Li1 N2 C5 C4 107.5(2) 3_566 . . . ?
Li1 N2 C5 C4 176.28(16) . . . . ?
Li1 N2 C6 Li1 -69.9(2) . . . 3_566 ?
Li1 N2 C6 N3 3.24(16) 3_566 . . . ?
Li1 N2 C6 N3 -66.6(3) . . . . ?
Li1 N2 C6 C7 108.9(2) . . . . ?
Li1 N2 C6 C7 178.75(18) 3_566 . . . ?
Li1 N3 C6 N2 -3.50(18) 3_566 . . . ?
Li1 N3 C6 C7 -179.37(16) 3_566 . . . ?
Li1 N3 C10 C9 176.2(2) 3_566 . . . ?
Li1 O2 C17 C18 -155.4(5) . . . . ?
Li1 O2 C17 C21 82.6(5) . . . . ?
Li1 O2 C20 C19 128.0(4) . . . . ?
Li1 O1 C12 C13 -125.1(4) . . . . ?
Li1 O1 C15 C16 -83.0(5) . . . . ?
Li1 O1 C15 C14 152.4(4) . . . . ?
N1 C1 C2 C3 -0.5(3) . . . . ?
N2 C6 C7 C8 -172.96(17) . . . . ?
N3 C6 C7 C8 2.3(3) . . . . ?
C1 N1 C5 Li1 176.7(2) . . . . ?
C1 N1 C5 N2 175.28(14) . . . . ?
C1 N1 C5 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 N1 -0.1(2) . . . . ?
C3 C4 C5 N2 -174.75(16) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C5 N2 C6 Li1 155.18(18) . . . 3_566 ?
C5 N2 C6 N3 158.42(15) . . . . ?
C5 N2 C6 C7 -26.1(3) . . . . ?
C8 C9 C10 N3 0.3(3) . . . . ?
C6 N2 C5 Li1 153.96(18) . . . . ?
C6 N2 C5 N1 155.22(15) . . . . ?
C6 N2 C5 C4 -29.8(3) . . . . ?
C6 N3 C10 C9 0.7(3) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C9 C8 C7 C6 -1.3(3) . . . . ?
C10 N3 C6 Li1 177.4(2) . . . 3_566 ?
C10 N3 C6 N2 173.94(15) . . . . ?
C10 N3 C6 C7 -1.9(3) . . . . ?
O2 C20 C19 C18 33.4(6) . . . . ?
C17 O2 C20 C19 -12.6(6) . . . . ?
C17 C18 C19 C20 -40.9(6) . . . . ?
C20 O2 C17 C18 -13.9(7) . . . . ?
C20 O2 C17 C21 -135.9(5) . . . . ?
C19 C18 C17 O2 34.4(7) . . . . ?
C19 C18 C17 C21 152.9(5) . . . . ?
O1 C15 C14 C13 -31.8(8) . . . . ?
C12 O1 C15 C16 136.4(5) . . . . ?
C12 O1 C15 C14 11.7(7) . . . . ?
C12 C13 C14 C15 38.9(7) . . . . ?
C15 O1 C12 C13 13.5(7) . . . . ?
C16 C15 C14 C13 -151.9(5) . . . . ?
C14 C13 C12 O1 -32.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mf7
_database_code_depnum_ccdc_archive 'CCDC 1973294'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C39 H50 Li2 N2 O3, 0.72(C5 H10 O), 0.28(C5 H7 O)'
_chemical_formula_sum            'C44 H60 Li2 N2 O4'
_chemical_formula_weight         694.82
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li 0.0008 0.0003 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2268(4)
_cell_length_b                   19.0435(7)
_cell_length_c                   10.7658(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.453(4)
_cell_angle_gamma                90
_cell_volume                     2047.35(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    123.35(10)
_cell_measurement_theta_max      72.9960
_cell_measurement_theta_min      4.2000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23108
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_min         4.205
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.35(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0268
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -150.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega   18.00  113.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   77.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -16.00   82.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -37.0000 -150.0000 98

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  100.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -150.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -60.0000 76

#__ type_ start__ end____ width___ exp.time_
 13 omega  100.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
 16 omega   44.00  134.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   92.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -37.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00  134.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -63.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -150.0000 55

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00  150.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000 -150.0000 110

#__ type_ start__ end____ width___ exp.time_
 22 omega   90.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   63.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00  150.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -91.0000   30.0000 110

#__ type_ start__ end____ width___ exp.time_
 24 omega   78.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   25.0000  -60.0000 100

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000  150.0000 55

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00   94.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00  116.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 76

#__ type_ start__ end____ width___ exp.time_
 28 omega   90.00  178.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 29 omega  -21.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 30 omega  -73.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -19.0000  -90.0000 117

#__ type_ start__ end____ width___ exp.time_
 31 omega   35.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
 32 omega   35.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   57.0000   60.0000 90

#__ type_ start__ end____ width___ exp.time_
 33 omega   26.00  126.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -90.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0790191000
_diffrn_orient_matrix_UB_12      -0.0110342000
_diffrn_orient_matrix_UB_13      0.1374912000
_diffrn_orient_matrix_UB_21      0.0678254000
_diffrn_orient_matrix_UB_22      0.0719356000
_diffrn_orient_matrix_UB_23      -0.0035685000
_diffrn_orient_matrix_UB_31      -0.1138959000
_diffrn_orient_matrix_UB_32      0.0352776000
_diffrn_orient_matrix_UB_33      0.0505109000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.823
_reflns_number_gt                6096
_reflns_number_total             7090
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 2150 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7090
_refine_ls_number_restraints     252
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2735
_refine_ls_wR_factor_ref         0.2948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C28 = O1-C25 = O4-C40 = O4-C43 = O2-C33 = O2-C30 = O3-C35 = O3-C38
 1.43 with sigma of 0.01
 O2-C33A = O2-C30A = O1-C25A = O1-C28A = O3-C35A = O3-C38A
 1.43 with sigma of 0.01
 O4A-C40A = O4A-C43A
 1.43 with sigma of 0.01
 C40-C41 = C41-C42 = C42-C43 = C43-C44
 1.53 with sigma of 0.01
 C28-C27 = C27-C26 = C26-C25 = C25-C29
 1.53 with sigma of 0.01
 C35-C36 = C36-C37 = C37-C38 = C38-C39
 1.53 with sigma of 0.01
 C33-C32 = C32-C31 = C31-C30 = C30-C34
 1.53 with sigma of 0.01
 C33A-C32A = C32A-C31A = C31A-C30A = C30A-C34A
 1.53 with sigma of 0.01
 C28A-C27A = C27A-C26A = C26A-C25A = C25A-C29A
 1.53 with sigma of 0.01
 C30A-C33A = C33A-C31A
 2.3 with sigma of 0.02
 C35A-C36A = C36A-C37A = C37A-C38A = C38A-C39A
 1.53 with sigma of 0.01
 C40A-C41A = C41A-C42A = C42A-C43A = C43A-C44A
 1.53 with sigma of 0.01
 C25A-C27A
 2.3 with sigma of 0.02
 C35A-C37A
 2.3 with sigma of 0.02
 C35A-C38A
 2.3 with sigma of 0.02
 O4A-C42A
 2.35 with sigma of 0.02
 C26A-C28A
 2.3 with sigma of 0.02
3. Rigid bond restraints
 O4, C40, C41, C42, C43, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C35, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C25, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O4 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O3 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O2 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
O1 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C33) = Uanis(C33A)
Uanis(C32) = Uanis(C32A)
Uanis(C31) = Uanis(C31A)
Uanis(C30) = Uanis(C30A)
Uanis(C34) = Uanis(C34A)
Uanis(C28) = Uanis(C28A)
Uanis(C27) = Uanis(C27A)
Uanis(C26) = Uanis(C26A)
Uanis(C25) = Uanis(C25A)
Uanis(C29) = Uanis(C29A)
Uanis(C35) = Uanis(C35A)
Uanis(C36) = Uanis(C36A)
Uanis(C37) = Uanis(C37A)
Uanis(C38) = Uanis(C38A)
Uanis(C39) = Uanis(C39A)
Uanis(O4) = Uanis(O4A)
Uanis(C44) = Uanis(C44A)
Uanis(C43) = Uanis(C43A)
Uanis(C42) = Uanis(C42A)
Uanis(C40) = Uanis(C40A)
Uanis(C41) = Uanis(C41A)
5. Others
 Sof(C28A)=Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C25A)=Sof(H25A)=Sof(C27A)=Sof(H27C)=
 Sof(H27D)=1-FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=
 Sof(H32D)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(2)
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=
 Sof(H39F)=1-FVAR(3)
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(3)
 Sof(O4A)=Sof(C40A)=Sof(H40C)=Sof(H40D)=Sof(C41A)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=1-FVAR(4)
 Sof(O4)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=
 FVAR(4)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C30(H30), C38(H38), C43(H43), C30A(H30A), C25A(H25A), C38A(H38A)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C31A(H31C,H31D), C32A(H32C,
 H32D), C33A(H33C,H33D), C28A(H28C,H28D), C26A(H26C,H26D), C27A(H27C,H27D),
 C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D), C40A(H40C,H40D), C42A(H42C,
 H42D)
6.c Me refined with riding coordinates:
 C34A(H34D,H34E,H34F), C44A(H44D,H44E,H44F)
6.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24)
6.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C44(H44A,H44B,
 H44C), C29A(H29D,H29E,H29F), C39A(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 -0.6023(7) -0.4270(4) -0.7616(7) 0.0418(15) Uani 1 1 d . . . . .
Li2 Li -0.7644(8) -0.5311(5) -0.7951(9) 0.0513(18) Uani 1 1 d . . . . .
O1 O -0.8866(4) -0.6043(2) -0.7995(6) 0.0720(13) Uani 1 1 d D U . . .
O2 O -0.5772(4) -0.3545(2) -0.8860(4) 0.0616(10) Uani 1 1 d D U . . .
O3 O -0.4747(4) -0.3978(2) -0.6029(4) 0.0665(11) Uani 1 1 d D U . . .
N1 N -0.8102(4) -0.4320(2) -0.7490(4) 0.0418(8) Uani 1 1 d . . . . .
N2 N -0.5731(3) -0.5342(2) -0.8129(4) 0.0407(8) Uani 1 1 d . . . . .
C1 C -0.8326(4) -0.4077(3) -0.6332(4) 0.0412(9) Uani 1 1 d . . . . .
C2 C -0.8580(5) -0.3363(3) -0.6123(5) 0.0498(11) Uani 1 1 d . . . . .
H2 H -0.865777 -0.304114 -0.680955 0.060 Uiso 1 1 calc R . . . .
C3 C -0.8718(6) -0.3119(3) -0.4948(6) 0.0550(12) Uani 1 1 d . . . . .
H3 H -0.889964 -0.263573 -0.484105 0.066 Uiso 1 1 calc R . . . .
C4 C -0.8591(7) -0.3577(4) -0.3920(6) 0.0618(14) Uani 1 1 d . . . . .
H4 H -0.866209 -0.340996 -0.310574 0.074 Uiso 1 1 calc R . . . .
C5 C -0.8363(7) -0.4273(4) -0.4109(6) 0.0665(16) Uani 1 1 d . . . . .
H5 H -0.827897 -0.459096 -0.341577 0.080 Uiso 1 1 calc R . . . .
C6 C -0.8253(5) -0.4526(3) -0.5300(5) 0.0517(12) Uani 1 1 d . . . . .
H6 H -0.812449 -0.501409 -0.540781 0.062 Uiso 1 1 calc R . . . .
C7 C -0.9048(4) -0.4166(2) -0.8587(4) 0.0404(9) Uani 1 1 d . . . . .
C8 C -1.0341(5) -0.3895(3) -0.8634(6) 0.0538(12) Uani 1 1 d . . . . .
H8 H -1.060080 -0.377405 -0.786534 0.065 Uiso 1 1 calc R . . . .
C9 C -1.1222(6) -0.3803(4) -0.9767(7) 0.0720(18) Uani 1 1 d . . . . .
H9 H -1.208744 -0.362200 -0.976755 0.086 Uiso 1 1 calc R . . . .
C10 C -1.0895(7) -0.3967(4) -1.0931(6) 0.0722(18) Uani 1 1 d . . . . .
H10 H -1.152197 -0.389664 -1.171104 0.087 Uiso 1 1 calc R . . . .
C11 C -0.9649(7) -0.4230(4) -1.0913(5) 0.0626(14) Uani 1 1 d . . . . .
H11 H -0.941050 -0.435383 -1.169041 0.075 Uiso 1 1 calc R . . . .
C12 C -0.8735(5) -0.4319(3) -0.9782(5) 0.0486(10) Uani 1 1 d . . . . .
H12 H -0.786526 -0.448735 -0.980058 0.058 Uiso 1 1 calc R . . . .
C13 C -0.5211(4) -0.5794(3) -0.7158(4) 0.0414(9) Uani 1 1 d . . . . .
C14 C -0.5498(5) -0.5695(3) -0.5951(5) 0.0475(10) Uani 1 1 d . . . . .
H14 H -0.598232 -0.528718 -0.581084 0.057 Uiso 1 1 calc R . . . .
C15 C -0.5104(8) -0.6168(4) -0.4949(6) 0.0676(16) Uani 1 1 d . . . . .
H15 H -0.534086 -0.608281 -0.415604 0.081 Uiso 1 1 calc R . . . .
C16 C -0.4374(8) -0.6760(4) -0.5101(7) 0.078(2) Uani 1 1 d . . . . .
H16 H -0.408632 -0.708039 -0.442153 0.093 Uiso 1 1 calc R . . . .
C17 C -0.4074(7) -0.6869(4) -0.6298(8) 0.0735(17) Uani 1 1 d . . . . .
H17 H -0.358792 -0.727706 -0.643065 0.088 Uiso 1 1 calc R . . . .
C18 C -0.4460(5) -0.6406(3) -0.7276(6) 0.0535(12) Uani 1 1 d . . . . .
H18 H -0.421638 -0.649798 -0.806378 0.064 Uiso 1 1 calc R . . . .
C19 C -0.5259(5) -0.5387(3) -0.9250(5) 0.0444(10) Uani 1 1 d . . . . .
C20 C -0.3880(5) -0.5315(4) -0.9259(5) 0.0571(13) Uani 1 1 d . . . . .
H20 H -0.325017 -0.525970 -0.847544 0.069 Uiso 1 1 calc R . . . .
C21 C -0.3432(7) -0.5322(5) -1.0388(7) 0.0750(19) Uani 1 1 d . . . . .
H21 H -0.250060 -0.528868 -1.036760 0.090 Uiso 1 1 calc R . . . .
C22 C -0.4344(8) -0.5380(5) -1.1556(7) 0.0773(19) Uani 1 1 d . . . . .
H22 H -0.404550 -0.536454 -1.233206 0.093 Uiso 1 1 calc R . . . .
C23 C -0.5685(7) -0.5459(4) -1.1559(6) 0.0695(16) Uani 1 1 d . . . . .
H23 H -0.631465 -0.549953 -1.234591 0.083 Uiso 1 1 calc R . . . .
C24 C -0.6128(5) -0.5481(3) -1.0430(5) 0.0534(12) Uani 1 1 d . . . . .
H24 H -0.705043 -0.556259 -1.046045 0.064 Uiso 1 1 calc R . . . .
C25 C -0.8421(10) -0.6751(4) -0.7675(10) 0.072(2) Uani 0.722(11) 1 d D U P A 1
H25 H -0.769911 -0.674527 -0.688421 0.086 Uiso 0.722(11) 1 calc R . P A 1
C26 C -0.9654(13) -0.7111(6) -0.7398(17) 0.096(4) Uani 0.722(11) 1 d D U P A 1
H26A H -0.985306 -0.754314 -0.791608 0.116 Uiso 0.722(11) 1 calc R . P A 1
H26B H -0.949521 -0.724323 -0.648873 0.116 Uiso 0.722(11) 1 calc R . P A 1
C27 C -1.0815(13) -0.6607(7) -0.772(2) 0.116(5) Uani 0.722(11) 1 d D U P A 1
H27A H -1.142446 -0.674485 -0.852931 0.139 Uiso 0.722(11) 1 calc R . P A 1
H27B H -1.132717 -0.660374 -0.703914 0.139 Uiso 0.722(11) 1 calc R . P A 1
C28 C -1.0226(12) -0.5900(8) -0.785(2) 0.102(5) Uani 0.722(11) 1 d D U P A 1
H28A H -1.074303 -0.564858 -0.859841 0.122 Uiso 0.722(11) 1 calc R . P A 1
H28B H -1.021448 -0.561277 -0.707810 0.122 Uiso 0.722(11) 1 calc R . P A 1
C29 C -0.7860(13) -0.7008(7) -0.8750(12) 0.081(3) Uani 0.722(11) 1 d D U P A 1
H29A H -0.853819 -0.696797 -0.954254 0.121 Uiso 0.722(11) 1 calc GR . P A 1
H29B H -0.759454 -0.750124 -0.860514 0.121 Uiso 0.722(11) 1 calc GR . P A 1
H29C H -0.707533 -0.672620 -0.881216 0.121 Uiso 0.722(11) 1 calc GR . P A 1
C30 C -0.6499(19) -0.2908(7) -0.8858(18) 0.088(3) Uani 0.438(8) 1 d D U P B 1
H30 H -0.732653 -0.292235 -0.850551 0.105 Uiso 0.438(8) 1 calc R . P B 1
C31 C -0.666(3) -0.2713(11) -1.0269(17) 0.097(3) Uani 0.438(8) 1 d D U P B 1
H31A H -0.622207 -0.225435 -1.033320 0.116 Uiso 0.438(8) 1 calc R . P B 1
H31B H -0.762348 -0.266176 -1.066070 0.116 Uiso 0.438(8) 1 calc R . P B 1
C32 C -0.604(2) -0.3268(12) -1.1009(15) 0.096(4) Uani 0.438(8) 1 d D U P B 1
H32A H -0.665875 -0.365844 -1.134238 0.116 Uiso 0.438(8) 1 calc R . P B 1
H32B H -0.562949 -0.306983 -1.168266 0.116 Uiso 0.438(8) 1 calc R . P B 1
C33 C -0.5057(14) -0.3442(12) -0.9805(15) 0.076(3) Uani 0.438(8) 1 d D U P B 1
H33A H -0.455527 -0.387316 -0.992141 0.092 Uiso 0.438(8) 1 calc R . P B 1
H33B H -0.441028 -0.305302 -0.956826 0.092 Uiso 0.438(8) 1 calc R . P B 1
C34 C -0.555(4) -0.2297(16) -0.848(4) 0.139(6) Uani 0.438(8) 1 d D U P B 1
H34A H -0.546849 -0.219601 -0.757057 0.209 Uiso 0.438(8) 1 calc GR . P B 1
H34B H -0.590040 -0.188241 -0.897868 0.209 Uiso 0.438(8) 1 calc GR . P B 1
H34C H -0.466838 -0.241727 -0.863373 0.209 Uiso 0.438(8) 1 calc GR . P B 1
C35 C -0.5009(12) -0.3807(8) -0.4755(9) 0.087(4) Uani 0.654(11) 1 d D U P C 1
H35A H -0.528558 -0.424059 -0.437267 0.104 Uiso 0.654(11) 1 calc R . P C 1
H35B H -0.576108 -0.346943 -0.486044 0.104 Uiso 0.654(11) 1 calc R . P C 1
C36 C -0.3817(17) -0.3501(13) -0.3866(18) 0.117(5) Uani 0.654(11) 1 d D U P C 1
H36A H -0.385253 -0.354407 -0.295752 0.141 Uiso 0.654(11) 1 calc R . P C 1
H36B H -0.361694 -0.301186 -0.407580 0.141 Uiso 0.654(11) 1 calc R . P C 1
C37 C -0.2912(14) -0.4050(13) -0.4307(12) 0.113(4) Uani 0.654(11) 1 d D U P C 1
H37A H -0.199795 -0.385478 -0.420724 0.136 Uiso 0.654(11) 1 calc R . P C 1
H37B H -0.285553 -0.447110 -0.375906 0.136 Uiso 0.654(11) 1 calc R . P C 1
C38 C -0.3427(9) -0.4263(8) -0.5680(11) 0.086(3) Uani 0.654(11) 1 d D U P C 1
H38 H -0.340012 -0.478176 -0.581490 0.103 Uiso 0.654(11) 1 calc R . P C 1
C39 C -0.273(2) -0.3858(12) -0.653(2) 0.117(5) Uani 0.654(11) 1 d D U P C 1
H39A H -0.325815 -0.388082 -0.740319 0.175 Uiso 0.654(11) 1 calc GR . P C 1
H39B H -0.184417 -0.405970 -0.648962 0.175 Uiso 0.654(11) 1 calc GR . P C 1
H39C H -0.264146 -0.336758 -0.624817 0.175 Uiso 0.654(11) 1 calc GR . P C 1
O4 O -0.0017(11) -0.6311(6) -0.4341(12) 0.117(3) Uani 0.715(10) 1 d D U P D 1
C40 C -0.1062(13) -0.5825(8) -0.4277(14) 0.103(3) Uani 0.715(10) 1 d D U P D 1
H40A H -0.188470 -0.593739 -0.491862 0.123 Uiso 0.715(10) 1 calc R . P D 1
H40B H -0.078476 -0.533823 -0.441507 0.123 Uiso 0.715(10) 1 calc R . P D 1
C41 C -0.1286(14) -0.5918(10) -0.2935(14) 0.120(4) Uani 0.715(10) 1 d D U P D 1
H41A H -0.213555 -0.617211 -0.295784 0.143 Uiso 0.715(10) 1 calc R . P D 1
H41B H -0.134032 -0.545386 -0.253412 0.143 Uiso 0.715(10) 1 calc R . P D 1
C42 C -0.0106(16) -0.6338(11) -0.2172(15) 0.124(4) Uani 0.715(10) 1 d D U P D 1
H42A H 0.028930 -0.611312 -0.134720 0.149 Uiso 0.715(10) 1 calc R . P D 1
H42B H -0.035401 -0.682909 -0.203034 0.149 Uiso 0.715(10) 1 calc R . P D 1
C43 C 0.0801(14) -0.6288(10) -0.3101(15) 0.124(4) Uani 0.715(10) 1 d D U P D 1
H43 H 0.137005 -0.585546 -0.296175 0.149 Uiso 0.715(10) 1 calc R . P D 1
C44 C 0.163(3) -0.6954(11) -0.279(3) 0.160(8) Uani 0.715(10) 1 d D U P D 1
H44A H 0.198038 -0.709499 -0.353163 0.241 Uiso 0.715(10) 1 calc GR . P D 1
H44B H 0.106776 -0.732980 -0.256943 0.241 Uiso 0.715(10) 1 calc GR . P D 1
H44C H 0.237922 -0.686498 -0.206889 0.241 Uiso 0.715(10) 1 calc GR . P D 1
C30A C -0.5545(16) -0.2820(5) -0.8546(15) 0.088(3) Uani 0.562(8) 1 d D . P B 2
H30A H -0.500373 -0.279182 -0.765552 0.105 Uiso 0.562(8) 1 calc R . P B 2
C31A C -0.4691(18) -0.2557(8) -0.9425(14) 0.097(3) Uani 0.562(8) 1 d D . P B 2
H31C H -0.373387 -0.266516 -0.908493 0.116 Uiso 0.562(8) 1 calc R . P B 2
H31D H -0.479625 -0.204404 -0.955793 0.116 Uiso 0.562(8) 1 calc R . P B 2
C32A C -0.523(2) -0.2960(8) -1.0663(13) 0.096(4) Uani 0.562(8) 1 d D . P B 2
H32C H -0.607046 -0.275003 -1.115579 0.116 Uiso 0.562(8) 1 calc R . P B 2
H32D H -0.456328 -0.298761 -1.120352 0.116 Uiso 0.562(8) 1 calc R . P B 2
C33A C -0.5472(14) -0.3664(6) -1.0117(11) 0.076(3) Uani 0.562(8) 1 d D . P B 2
H33C H -0.623274 -0.390353 -1.068235 0.092 Uiso 0.562(8) 1 calc R . P B 2
H33D H -0.466655 -0.396301 -1.003787 0.092 Uiso 0.562(8) 1 calc R . P B 2
C34A C -0.6933(19) -0.2597(12) -0.853(3) 0.139(6) Uani 0.562(8) 1 d D . P B 2
H34D H -0.693708 -0.209569 -0.832453 0.209 Uiso 0.562(8) 1 calc R . P B 2
H34E H -0.751095 -0.267816 -0.937201 0.209 Uiso 0.562(8) 1 calc R . P B 2
H34F H -0.726559 -0.286809 -0.789171 0.209 Uiso 0.562(8) 1 calc R . P B 2
C28A C -1.006(3) -0.594(2) -0.751(5) 0.102(5) Uani 0.278(11) 1 d D . P A 2
H28C H -1.036214 -0.544380 -0.758979 0.122 Uiso 0.278(11) 1 calc R . P A 2
H28D H -0.993003 -0.608633 -0.660710 0.122 Uiso 0.278(11) 1 calc R . P A 2
C29A C -0.762(3) -0.7085(18) -0.808(4) 0.081(3) Uani 0.278(11) 1 d D . P A 2
H29D H -0.693102 -0.671966 -0.789404 0.121 Uiso 0.278(11) 1 calc GR . P A 2
H29E H -0.744014 -0.738989 -0.876062 0.121 Uiso 0.278(11) 1 calc GR . P A 2
H29F H -0.761105 -0.736435 -0.731831 0.121 Uiso 0.278(11) 1 calc GR . P A 2
C26A C -1.018(3) -0.7081(13) -0.811(4) 0.096(4) Uani 0.278(11) 1 d D . P A 2
H26C H -0.997703 -0.721562 -0.719566 0.116 Uiso 0.278(11) 1 calc R . P A 2
H26D H -1.054893 -0.748643 -0.864285 0.116 Uiso 0.278(11) 1 calc R . P A 2
C25A C -0.898(2) -0.6744(8) -0.852(3) 0.072(2) Uani 0.278(11) 1 d D . P A 2
H25A H -0.918859 -0.670966 -0.946642 0.086 Uiso 0.278(11) 1 calc R . P A 2
C27A C -1.105(3) -0.6421(18) -0.838(5) 0.116(5) Uani 0.278(11) 1 d D . P A 2
H27C H -1.120916 -0.627570 -0.928545 0.139 Uiso 0.278(11) 1 calc R . P A 2
H27D H -1.191094 -0.646863 -0.811247 0.139 Uiso 0.278(11) 1 calc R . P A 2
C35A C -0.526(2) -0.3632(15) -0.5030(18) 0.087(4) Uani 0.346(11) 1 d D . P C 2
H35C H -0.598038 -0.390372 -0.477290 0.104 Uiso 0.346(11) 1 calc R . P C 2
H35D H -0.557041 -0.314807 -0.526739 0.104 Uiso 0.346(11) 1 calc R . P C 2
C36A C -0.397(3) -0.364(3) -0.402(3) 0.117(5) Uani 0.346(11) 1 d D . P C 2
H36C H -0.364844 -0.412474 -0.379740 0.141 Uiso 0.346(11) 1 calc R . P C 2
H36D H -0.405536 -0.338358 -0.324482 0.141 Uiso 0.346(11) 1 calc R . P C 2
C37A C -0.309(2) -0.3249(19) -0.479(2) 0.113(4) Uani 0.346(11) 1 d D . P C 2
H37C H -0.335449 -0.275156 -0.494358 0.136 Uiso 0.346(11) 1 calc R . P C 2
H37D H -0.212167 -0.327824 -0.438310 0.136 Uiso 0.346(11) 1 calc R . P C 2
C38A C -0.3454(14) -0.3691(13) -0.596(2) 0.086(3) Uani 0.346(11) 1 d D . P C 2
H38A H -0.359766 -0.333944 -0.666915 0.103 Uiso 0.346(11) 1 calc R . P C 2
C39A C -0.283(5) -0.4301(19) -0.649(4) 0.117(5) Uani 0.346(11) 1 d D . P C 2
H39D H -0.345638 -0.449056 -0.723015 0.175 Uiso 0.346(11) 1 calc GR . P C 2
H39E H -0.260126 -0.466669 -0.583702 0.175 Uiso 0.346(11) 1 calc GR . P C 2
H39F H -0.200892 -0.414603 -0.674504 0.175 Uiso 0.346(11) 1 calc GR . P C 2
O4A O 0.097(3) -0.6209(16) -0.388(3) 0.117(3) Uani 0.285(10) 1 d D . P D 2
C40A C 0.163(4) -0.6861(19) -0.353(4) 0.103(3) Uani 0.285(10) 1 d D . P D 2
H40C H 0.261391 -0.683119 -0.328092 0.123 Uiso 0.285(10) 1 calc R . P D 2
H40D H 0.132615 -0.725111 -0.412746 0.123 Uiso 0.285(10) 1 calc R . P D 2
C41A C 0.091(3) -0.682(3) -0.240(4) 0.120(4) Uani 0.285(10) 1 d D . P D 2
C42A C -0.050(4) -0.652(2) -0.256(4) 0.124(4) Uani 0.285(10) 1 d D . P D 2
H42C H -0.120324 -0.675697 -0.318730 0.149 Uiso 0.285(10) 1 calc R . P D 2
H42D H -0.078609 -0.641890 -0.175183 0.149 Uiso 0.285(10) 1 calc R . P D 2
C44A C -0.106(5) -0.547(3) -0.367(7) 0.160(8) Uani 0.285(10) 1 d D . P D 2
H44D H -0.149268 -0.529907 -0.299913 0.241 Uiso 0.285(10) 1 calc R . P D 2
H44E H -0.079902 -0.507157 -0.413520 0.241 Uiso 0.285(10) 1 calc R . P D 2
H44F H -0.169668 -0.576694 -0.426113 0.241 Uiso 0.285(10) 1 calc R . P D 2
C43A C 0.018(3) -0.5904(17) -0.308(4) 0.124(4) Uani 0.285(10) 1 d D . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Li2 2.560(12) . ?
Li1 O2 1.978(9) . ?
Li1 O3 1.992(8) . ?
Li1 N1 2.162(8) . ?
Li1 N2 2.153(9) . ?
Li2 O1 1.867(10) . ?
Li2 N1 2.031(10) . ?
Li2 N2 2.007(9) . ?
Li2 C7 2.620(10) . ?
Li2 C13 2.617(10) . ?
O1 C25 1.440(9) . ?
O1 C28 1.459(10) . ?
O1 C28A 1.446(14) . ?
O1 C25A 1.443(13) . ?
O2 C30 1.423(12) . ?
O2 C33 1.389(12) . ?
O2 C30A 1.428(10) . ?
O2 C33A 1.468(10) . ?
O3 C35 1.490(10) . ?
O3 C38 1.428(9) . ?
O3 C35A 1.451(13) . ?
O3 C38A 1.419(12) . ?
N1 C1 1.395(6) . ?
N1 C7 1.388(6) . ?
N2 C13 1.371(6) . ?
N2 C19 1.395(6) . ?
C1 C2 1.410(7) . ?
C1 C6 1.391(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(7) . ?
C7 C12 1.421(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.363(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.400(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(6) . ?
C13 C18 1.417(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.419(7) . ?
C19 C24 1.396(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.399(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.386(8) . ?
C24 H24 0.9500 . ?
C25 H25 1.0000 . ?
C25 C26 1.520(10) . ?
C25 C29 1.481(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.508(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.493(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.538(13) . ?
C30 C34 1.514(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.538(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.497(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.496(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.538(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.514(11) . ?
C38 H38 1.0000 . ?
C38 C39 1.486(12) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O4 C40 1.427(11) . ?
O4 C43 1.416(12) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.521(13) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(13) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.507(13) . ?
C43 H43 1.0000 . ?
C43 C44 1.523(13) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C30A H30A 1.0000 . ?
C30A C31A 1.506(12) . ?
C30A C34A 1.484(13) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.534(12) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.505(12) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C27A 1.527(14) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C29A C25A 1.516(14) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C25A 1.526(13) . ?
C26A C27A 1.535(14) . ?
C25A H25A 1.0000 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.514(14) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.541(14) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.499(13) . ?
C38A H38A 1.0000 . ?
C38A C39A 1.498(14) . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
O4A C40A 1.424(14) . ?
O4A C43A 1.427(14) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.543(14) . ?
C41A C42A 1.533(14) . ?
C41A C43A 1.98(6) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.523(14) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C44A C43A 1.534(14) . ?

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
O2 Li1 Li2 128.3(4) . . ?
O2 Li1 O3 103.3(4) . . ?
O2 Li1 N1 110.3(4) . . ?
O2 Li1 N2 116.2(4) . . ?
O3 Li1 Li2 128.4(4) . . ?
O3 Li1 N1 115.5(4) . . ?
O3 Li1 N2 112.5(4) . . ?
N1 Li1 Li2 50.1(3) . . ?
N2 Li1 Li2 49.5(3) . . ?
N2 Li1 N1 99.6(3) . . ?
Li1 Li2 C7 72.2(3) . . ?
Li1 Li2 C13 71.7(3) . . ?
O1 Li2 Li1 172.8(5) . . ?
O1 Li2 N1 120.8(4) . . ?
O1 Li2 N2 129.6(5) . . ?
O1 Li2 C7 106.8(4) . . ?
O1 Li2 C13 109.3(4) . . ?
N1 Li2 Li1 54.7(3) . . ?
N1 Li2 C7 31.6(2) . . ?
N1 Li2 C13 120.0(4) . . ?
N2 Li2 Li1 54.6(3) . . ?
N2 Li2 N1 109.4(5) . . ?
N2 Li2 C7 119.3(4) . . ?
N2 Li2 C13 31.1(2) . . ?
C13 Li2 C7 143.8(4) . . ?
C25 O1 Li2 121.2(5) . . ?
C25 O1 C28 114.1(8) . . ?
C28 O1 Li2 120.4(7) . . ?
C28A O1 Li2 120.2(14) . . ?
C25A O1 Li2 134.4(9) . . ?
C25A O1 C28A 105.2(16) . . ?
C30 O2 Li1 116.7(8) . . ?
C33 O2 Li1 139.5(10) . . ?
C33 O2 C30 103.8(12) . . ?
C30A O2 Li1 123.5(7) . . ?
C30A O2 C33A 108.1(7) . . ?
C33A O2 Li1 126.9(6) . . ?
C35 O3 Li1 129.5(6) . . ?
C38 O3 Li1 121.8(6) . . ?
C38 O3 C35 100.8(7) . . ?
C35A O3 Li1 119.3(9) . . ?
C38A O3 Li1 125.6(10) . . ?
C38A O3 C35A 105.5(12) . . ?
Li2 N1 Li1 75.2(3) . . ?
C1 N1 Li1 113.2(3) . . ?
C1 N1 Li2 128.2(4) . . ?
C7 N1 Li1 116.9(3) . . ?
C7 N1 Li2 98.3(4) . . ?
C7 N1 C1 118.1(4) . . ?
Li2 N2 Li1 75.9(4) . . ?
C13 N2 Li1 116.9(4) . . ?
C13 N2 Li2 99.9(4) . . ?
C13 N2 C19 118.1(4) . . ?
C19 N2 Li1 111.9(4) . . ?
C19 N2 Li2 127.6(4) . . ?
N1 C1 C2 122.3(4) . . ?
C6 C1 N1 121.2(4) . . ?
C6 C1 C2 116.4(4) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(6) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
N1 C7 Li2 50.1(3) . . ?
N1 C7 C8 125.7(4) . . ?
N1 C7 C12 118.4(4) . . ?
C8 C7 Li2 140.5(4) . . ?
C8 C7 C12 115.8(4) . . ?
C12 C7 Li2 81.3(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(6) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(6) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.2(5) . . ?
C11 C12 H12 118.9 . . ?
N2 C13 Li2 49.1(3) . . ?
N2 C13 C14 119.8(4) . . ?
N2 C13 C18 125.3(4) . . ?
C14 C13 Li2 83.1(3) . . ?
C14 C13 C18 114.8(5) . . ?
C18 C13 Li2 139.1(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123.0(5) . . ?
C15 C14 H14 118.5 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 121.3 . . ?
C15 C16 C17 117.5(6) . . ?
C17 C16 H16 121.3 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(6) . . ?
C18 C17 H17 119.0 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.3(6) . . ?
C17 C18 H18 118.9 . . ?
N2 C19 C20 122.0(4) . . ?
N2 C19 C24 121.6(4) . . ?
C24 C19 C20 116.4(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(6) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(6) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.0 . . ?
C23 C24 C19 122.0(5) . . ?
C23 C24 H24 119.0 . . ?
O1 C25 H25 109.2 . . ?
O1 C25 C26 103.7(8) . . ?
O1 C25 C29 106.2(8) . . ?
C26 C25 H25 109.2 . . ?
C29 C25 H25 109.2 . . ?
C29 C25 C26 118.8(10) . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 C25 108.2(9) . . ?
C27 C26 H26A 110.1 . . ?
C27 C26 H26B 110.1 . . ?
C26 C27 H27A 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.6 . . ?
C28 C27 C26 106.4(10) . . ?
C28 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
O1 C28 C27 104.7(10) . . ?
O1 C28 H28A 110.8 . . ?
O1 C28 H28B 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 H30 117.6 . . ?
O2 C30 C31 98.6(13) . . ?
O2 C30 C34 110.6(19) . . ?
C31 C30 H30 117.6 . . ?
C34 C30 H30 117.6 . . ?
C34 C30 C31 90(2) . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 C32 112.1(14) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 113.9 . . ?
C31 C32 H32B 113.9 . . ?
H32A C32 H32B 111.1 . . ?
C33 C32 C31 88.8(16) . . ?
C33 C32 H32A 113.9 . . ?
C33 C32 H32B 113.9 . . ?
O2 C33 C32 107.6(11) . . ?
O2 C33 H33A 110.2 . . ?
O2 C33 H33B 110.2 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 H35A 109.0 . . ?
O3 C35 H35B 109.0 . . ?
O3 C35 C36 113.0(12) . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 113.6 . . ?
C35 C36 H36B 113.6 . . ?
C35 C36 C37 90.0(11) . . ?
H36A C36 H36B 110.9 . . ?
C37 C36 H36A 113.6 . . ?
C37 C36 H36B 113.6 . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C36 112.2(11) . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
O3 C38 C37 105.4(9) . . ?
O3 C38 H38 113.1 . . ?
O3 C38 C39 101.0(12) . . ?
C37 C38 H38 113.1 . . ?
C39 C38 C37 110.4(15) . . ?
C39 C38 H38 113.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 O4 C40 103.3(11) . . ?
O4 C40 H40A 111.0 . . ?
O4 C40 H40B 111.0 . . ?
O4 C40 C41 103.8(12) . . ?
H40A C40 H40B 109.0 . . ?
C41 C40 H40A 111.0 . . ?
C41 C40 H40B 111.0 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
C40 C41 C42 107.9(13) . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C41 C42 H42A 112.2 . . ?
C41 C42 H42B 112.2 . . ?
H42A C42 H42B 109.8 . . ?
C43 C42 C41 97.9(13) . . ?
C43 C42 H42A 112.2 . . ?
C43 C42 H42B 112.2 . . ?
O4 C43 C42 107.5(12) . . ?
O4 C43 H43 112.0 . . ?
O4 C43 C44 111.6(16) . . ?
C42 C43 H43 112.0 . . ?
C42 C43 C44 101.2(19) . . ?
C44 C43 H43 112.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C30A H30A 107.9 . . ?
O2 C30A C31A 105.1(10) . . ?
O2 C30A C34A 100.0(12) . . ?
C31A C30A H30A 107.9 . . ?
C34A C30A H30A 107.9 . . ?
C34A C30A C31A 126.6(17) . . ?
C30A C31A H31C 111.1 . . ?
C30A C31A H31D 111.1 . . ?
C30A C31A C32A 103.3(12) . . ?
H31C C31A H31D 109.1 . . ?
C32A C31A H31C 111.1 . . ?
C32A C31A H31D 111.1 . . ?
C31A C32A H32C 111.9 . . ?
C31A C32A H32D 111.9 . . ?
H32C C32A H32D 109.6 . . ?
C33A C32A C31A 99.5(10) . . ?
C33A C32A H32C 111.9 . . ?
C33A C32A H32D 111.9 . . ?
O2 C33A C32A 107.9(9) . . ?
O2 C33A H33C 110.1 . . ?
O2 C33A H33D 110.1 . . ?
C32A C33A H33C 110.1 . . ?
C32A C33A H33D 110.1 . . ?
H33C C33A H33D 108.4 . . ?
C30A C34A H34D 109.5 . . ?
C30A C34A H34E 109.5 . . ?
C30A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
O1 C28A H28C 111.6 . . ?
O1 C28A H28D 111.6 . . ?
O1 C28A C27A 101.1(19) . . ?
H28C C28A H28D 109.4 . . ?
C27A C28A H28C 111.6 . . ?
C27A C28A H28D 111.6 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C25A C29A H29D 109.5 . . ?
C25A C29A H29E 109.5 . . ?
C25A C29A H29F 109.5 . . ?
H26C C26A H26D 110.4 . . ?
C25A C26A H26C 113.0 . . ?
C25A C26A H26D 113.0 . . ?
C25A C26A C27A 93.8(14) . . ?
C27A C26A H26C 113.0 . . ?
C27A C26A H26D 113.0 . . ?
O1 C25A C29A 106.4(19) . . ?
O1 C25A C26A 106.3(16) . . ?
O1 C25A H25A 108.6 . . ?
C29A C25A C26A 118(2) . . ?
C29A C25A H25A 108.6 . . ?
C26A C25A H25A 108.6 . . ?
C28A C27A C26A 95.4(16) . . ?
C28A C27A H27C 112.7 . . ?
C28A C27A H27D 112.7 . . ?
C26A C27A H27C 112.7 . . ?
C26A C27A H27D 112.7 . . ?
H27C C27A H27D 110.2 . . ?
O3 C35A H35C 112.3 . . ?
O3 C35A H35D 112.3 . . ?
O3 C35A C36A 97.5(19) . . ?
H35C C35A H35D 109.9 . . ?
C36A C35A H35C 112.3 . . ?
C36A C35A H35D 112.3 . . ?
C35A C36A H36C 112.3 . . ?
C35A C36A H36D 112.3 . . ?
C35A C36A C37A 97.5(16) . . ?
H36C C36A H36D 109.9 . . ?
C37A C36A H36C 112.3 . . ?
C37A C36A H36D 112.3 . . ?
C36A C37A H37C 112.5 . . ?
C36A C37A H37D 112.5 . . ?
H37C C37A H37D 110.0 . . ?
C38A C37A C36A 96(2) . . ?
C38A C37A H37C 112.5 . . ?
C38A C37A H37D 112.5 . . ?
O3 C38A C37A 108.7(14) . . ?
O3 C38A H38A 103.7 . . ?
O3 C38A C39A 99(2) . . ?
C37A C38A H38A 103.7 . . ?
C39A C38A C37A 135(3) . . ?
C39A C38A H38A 103.7 . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40A O4A C43A 119(3) . . ?
O4A C40A H40C 114.7 . . ?
O4A C40A H40D 114.7 . . ?
O4A C40A C41A 84(3) . . ?
H40C C40A H40D 111.8 . . ?
C41A C40A H40C 114.7 . . ?
C41A C40A H40D 114.7 . . ?
C40A C41A C43A 88(3) . . ?
C42A C41A C40A 122(3) . . ?
C42A C41A C43A 49.4(15) . . ?
C41A C42A H42C 115.1 . . ?
C41A C42A H42D 115.1 . . ?
H42C C42A H42D 112.2 . . ?
C43A C42A C41A 81(3) . . ?
C43A C42A H42C 115.1 . . ?
C43A C42A H42D 115.1 . . ?
H44D C44A H44E 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
O4A C43A C41A 69.1(18) . . ?
O4A C43A C42A 105.8(18) . . ?
O4A C43A C44A 120(4) . . ?
C42A C43A C41A 49.9(15) . . ?
C42A C43A C44A 99(4) . . ?
C44A C43A C41A 147(4) . . ?

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
Li1 O2 C30 C31 -150.5(12) . . . . ?
Li1 O2 C30 C34 115.8(19) . . . . ?
Li1 O2 C33 C32 124.3(15) . . . . ?
Li1 O2 C30A C31A 149.3(10) . . . . ?
Li1 O2 C30A C34A -78.3(16) . . . . ?
Li1 O2 C33A C32A -174.3(9) . . . . ?
Li1 O3 C35 C36 -170.9(12) . . . . ?
Li1 O3 C38 C37 -166.9(11) . . . . ?
Li1 O3 C38 C39 78.2(13) . . . . ?
Li1 O3 C35A C36A 171.2(16) . . . . ?
Li1 O3 C38A C37A 154.1(18) . . . . ?
Li1 O3 C38A C39A -62(3) . . . . ?
Li1 N1 C1 C2 88.0(5) . . . . ?
Li1 N1 C1 C6 -89.2(5) . . . . ?
Li1 N1 C7 Li2 77.5(4) . . . . ?
Li1 N1 C7 C8 -152.9(5) . . . . ?
Li1 N1 C7 C12 30.0(6) . . . . ?
Li1 N2 C13 Li2 79.1(4) . . . . ?
Li1 N2 C13 C14 31.8(6) . . . . ?
Li1 N2 C13 C18 -153.2(4) . . . . ?
Li1 N2 C19 C20 83.1(6) . . . . ?
Li1 N2 C19 C24 -94.6(6) . . . . ?
Li2 O1 C25 C26 161.6(9) . . . . ?
Li2 O1 C25 C29 -72.4(10) . . . . ?
Li2 O1 C28 C27 -171.1(12) . . . . ?
Li2 O1 C28A C27A 148(2) . . . . ?
Li2 O1 C25A C29A 49(3) . . . . ?
Li2 O1 C25A C26A 175.4(19) . . . . ?
Li2 N1 C1 C2 177.1(5) . . . . ?
Li2 N1 C1 C6 -0.1(7) . . . . ?
Li2 N1 C7 C8 129.6(5) . . . . ?
Li2 N1 C7 C12 -47.5(5) . . . . ?
Li2 N2 C13 C14 -47.3(5) . . . . ?
Li2 N2 C13 C18 127.7(5) . . . . ?
Li2 N2 C19 C20 171.8(6) . . . . ?
Li2 N2 C19 C24 -5.9(8) . . . . ?
Li2 C7 C8 C9 -107.6(8) . . . . ?
Li2 C7 C12 C11 140.3(6) . . . . ?
Li2 C13 C14 C15 140.1(6) . . . . ?
Li2 C13 C18 C17 -108.0(7) . . . . ?
O1 C25 C26 C27 6.5(16) . . . . ?
O1 C28A C27A C26A 55(3) . . . . ?
O2 C30 C31 C32 2(2) . . . . ?
O2 C30A C31A C32A 36.2(16) . . . . ?
O3 C35 C36 C37 -43.1(18) . . . . ?
O3 C35A C36A C37A 57(3) . . . . ?
N1 Li2 O1 C25 -148.0(7) . . . . ?
N1 Li2 O1 C28 7.3(14) . . . . ?
N1 Li2 O1 C28A -10(3) . . . . ?
N1 Li2 O1 C25A 164.7(16) . . . . ?
N1 C1 C2 C3 -175.9(5) . . . . ?
N1 C1 C6 C5 174.5(5) . . . . ?
N1 C7 C8 C9 -175.9(6) . . . . ?
N1 C7 C12 C11 175.2(5) . . . . ?
N2 Li2 O1 C25 24.9(11) . . . . ?
N2 Li2 O1 C28 -179.8(12) . . . . ?
N2 Li2 O1 C28A 163(3) . . . . ?
N2 Li2 O1 C25A -22.4(19) . . . . ?
N2 C13 C14 C15 174.1(5) . . . . ?
N2 C13 C18 C17 -173.9(5) . . . . ?
N2 C19 C20 C21 -176.4(6) . . . . ?
N2 C19 C24 C23 173.7(6) . . . . ?
C1 N1 C7 Li2 -141.9(5) . . . . ?
C1 N1 C7 C8 -12.3(7) . . . . ?
C1 N1 C7 C12 170.6(4) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C1 C6 C5 -2.9(8) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C3 C4 C5 C6 0.2(11) . . . . ?
C4 C5 C6 C1 2.1(10) . . . . ?
C6 C1 C2 C3 1.4(8) . . . . ?
C7 Li2 O1 C25 -179.2(6) . . . . ?
C7 Li2 O1 C28 -23.9(13) . . . . ?
C7 Li2 O1 C28A -41(3) . . . . ?
C7 Li2 O1 C25A 133.5(16) . . . . ?
C7 N1 C1 C2 -53.9(6) . . . . ?
C7 N1 C1 C6 128.9(5) . . . . ?
C7 C8 C9 C10 -0.4(11) . . . . ?
C8 C7 C12 C11 -2.1(8) . . . . ?
C8 C9 C10 C11 0.4(11) . . . . ?
C9 C10 C11 C12 -1.2(10) . . . . ?
C10 C11 C12 C7 2.2(9) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
C13 Li2 O1 C25 -2.5(8) . . . . ?
C13 Li2 O1 C28 152.9(11) . . . . ?
C13 Li2 O1 C28A 136(3) . . . . ?
C13 Li2 O1 C25A -49.8(17) . . . . ?
C13 N2 C19 C20 -57.1(7) . . . . ?
C13 N2 C19 C24 125.2(5) . . . . ?
C13 C14 C15 C16 1.4(9) . . . . ?
C14 C13 C18 C17 1.3(8) . . . . ?
C14 C15 C16 C17 -1.2(10) . . . . ?
C15 C16 C17 C18 1.2(11) . . . . ?
C16 C17 C18 C13 -1.3(10) . . . . ?
C18 C13 C14 C15 -1.4(7) . . . . ?
C19 N2 C13 Li2 -142.7(5) . . . . ?
C19 N2 C13 C14 170.0(4) . . . . ?
C19 N2 C13 C18 -15.0(7) . . . . ?
C19 C20 C21 C22 2.1(12) . . . . ?
C20 C19 C24 C23 -4.1(9) . . . . ?
C20 C21 C22 C23 -2.8(13) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C22 C23 C24 C19 3.5(11) . . . . ?
C24 C19 C20 C21 1.4(9) . . . . ?
C25 O1 C28 C27 -14(2) . . . . ?
C25 C26 C27 C28 -15(2) . . . . ?
C26 C27 C28 O1 17(2) . . . . ?
C28 O1 C25 C26 4.8(16) . . . . ?
C28 O1 C25 C29 130.8(13) . . . . ?
C29 C25 C26 C27 -111.0(15) . . . . ?
C30 O2 C33 C32 -56.3(19) . . . . ?
C30 C31 C32 C33 -29(2) . . . . ?
C31 C32 C33 O2 49.8(19) . . . . ?
C33 O2 C30 C31 29.9(16) . . . . ?
C33 O2 C30 C34 -64(2) . . . . ?
C34 C30 C31 C32 113(2) . . . . ?
C35 O3 C38 C37 -15.2(15) . . . . ?
C35 O3 C38 C39 -130.1(13) . . . . ?
C35 C36 C37 C38 31(2) . . . . ?
C36 C37 C38 O3 -11(2) . . . . ?
C36 C37 C38 C39 97(2) . . . . ?
C38 O3 C35 C36 40.6(16) . . . . ?
O4 C40 C41 C42 13.6(17) . . . . ?
C40 O4 C43 C42 46.8(17) . . . . ?
C40 O4 C43 C44 157.0(19) . . . . ?
C40 C41 C42 C43 12.4(18) . . . . ?
C41 C42 C43 O4 -35.6(17) . . . . ?
C41 C42 C43 C44 -152.8(15) . . . . ?
C43 O4 C40 C41 -35.7(15) . . . . ?
C30A O2 C33A C32A -7.9(14) . . . . ?
C30A C31A C32A C33A -39.0(16) . . . . ?
C31A C32A C33A O2 29.1(16) . . . . ?
C33A O2 C30A C31A -17.8(14) . . . . ?
C33A O2 C30A C34A 114.6(15) . . . . ?
C34A C30A C31A C32A -78.8(19) . . . . ?
C28A O1 C25A C29A -136(3) . . . . ?
C28A O1 C25A C26A -10(4) . . . . ?
C25A O1 C28A C27A -28(4) . . . . ?
C25A C26A C27A C28A -57(2) . . . . ?
C27A C26A C25A O1 43(3) . . . . ?
C27A C26A C25A C29A 162(3) . . . . ?
C35A O3 C38A C37A 9(3) . . . . ?
C35A O3 C38A C39A 152(2) . . . . ?
C35A C36A C37A C38A -50(3) . . . . ?
C36A C37A C38A O3 26(3) . . . . ?
C36A C37A C38A C39A -98(4) . . . . ?
C38A O3 C35A C36A -41(2) . . . . ?
O4A C40A C41A C42A 36(4) . . . . ?
O4A C40A C41A C43A -2(3) . . . . ?
C40A O4A C43A C41A -2(3) . . . . ?
C40A O4A C43A C42A -37(5) . . . . ?
C40A O4A C43A C44A -147(5) . . . . ?
C40A C41A C42A C43A -54(4) . . . . ?
C41A C42A C43A O4A 44(3) . . . . ?
C41A C42A C43A C44A 168(4) . . . . ?
C43A O4A C40A C41A 3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20eh038_lb-lia-6
_database_code_depnum_ccdc_archive 'CCDC 1987696'
loop_
_audit_author_name
_audit_author_address
'Alan R. Kennedy'
;The University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2020-03-03 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Li2 N4 O2'
_chemical_formula_sum            'C42 H42 Li2 N4 O2'
_chemical_formula_weight         648.67
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5878(2)
_cell_length_b                   9.9347(2)
_cell_length_c                   9.9435(2)
_cell_angle_alpha                105.659(2)
_cell_angle_beta                 94.8850(10)
_cell_angle_gamma                95.340(2)
_cell_volume                     902.00(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8515
_cell_measurement_temperature    173.01(10)
_cell_measurement_theta_max      76.5010
_cell_measurement_theta_min      4.6420
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13770
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.951
_diffrn_reflns_theta_min         4.649
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  56.00   0.50    0.10    --  -18.75  29.00  40.00  174
  2  ω     36.00 122.00   0.50    0.10    --   47.95  29.00  40.00  172
  3  ω    -26.00  31.00   0.50    0.10    --   47.95 -29.00-120.00  114
  4  ω     95.00 171.00   0.50    0.30    --  107.11  29.00  40.00  152
  5  ω    -92.00  -6.00   0.50    0.10    --  -18.75 -29.00-120.00  172
  6  ω    -23.00  71.00   0.50    0.10    --   47.95 -77.00 -30.00  188
  7  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00 -60.00   98
  8  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00  60.00   98
  9  ω    -26.00  23.00   0.50    0.10    --   47.95 -19.00-180.00   98
 10  ω    -25.00  40.00   0.50    0.10    --   47.95 -38.00-150.00  130
 11  ω     35.00  96.00   0.50    0.10    --   47.95-125.00 120.00  122
 12  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-180.00   66
 13  ω     94.00 171.00   0.50    0.30    --  107.11  15.00-150.00  154
 14  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00 120.00  142
 15  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00 -30.00  142
 16  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00-120.00  142
 17  ω     94.00 171.00   0.50    0.30    --  107.11  15.00 120.00  154
 18  ω     95.00 171.00   0.50    0.30    --  107.11 125.00 -90.00  152
 19  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-150.00   66
 20  ω     95.00 171.00   0.50    0.30    --  107.11  30.00  60.00  152
 21  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00 -60.00   66
 22  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00   0.00  142
 23  ω     35.00 102.00   0.50    0.30    --  107.11 -77.00 120.00  134
 24  ω     95.00 171.00   0.50    0.30    --  107.11  45.00 150.00  152
 25  ω     35.00 112.00   0.50    0.30    --  107.11-125.00 -30.00  154
 26  ω     35.00 112.00   0.50    0.30    --  107.11-125.00  30.00  154
 27  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00 150.00   66
 28  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00  90.00  142
 29  ω     95.00 171.00   0.50    0.30    --  107.11 125.00-180.00  152
 30  ω     35.00 106.00   0.50    0.30    --  107.11 -94.00-180.00  142
 31  ω     95.00 171.00   0.50    0.30    --  107.11  45.00 -60.00  152
 32  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00  30.00   66
 33  ω     35.00  68.00   0.50    0.30    --  107.11 -61.00-120.00   66
 34  ω     26.00 120.00   0.50    0.10    --   47.95  77.00 -90.00  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3222
_reflns_number_total             3722
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0523P)²+0.1719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C15(H15), C2(H2), C5(H5), C12(H12), C4(H4), C8(H8), C3(H3), C19(H19),
 C11(H11), C16(H16), C9(H9), C10(H10), C18(H18), C17(H17)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O1 O 0.26072(9) 0.60376(10) 0.37299(9) 0.0419(2) Uani 1 1 d . . . . .
N2 N 0.43857(10) 0.68535(10) 0.27278(10) 0.0345(2) Uani 1 1 d . . . . .
N1 N 0.10242(10) 0.47966(11) 0.62425(10) 0.0341(2) Uani 1 1 d . . . . .
C1 C 0.11068(11) 0.57967(12) 0.75304(12) 0.0313(2) Uani 1 1 d . . . . .
C13 C 0.35851(11) 0.57984(12) 0.29817(11) 0.0319(2) Uani 1 1 d . . . . .
C7 C 0.13061(11) 0.34139(13) 0.61672(12) 0.0335(3) Uani 1 1 d . . . . .
C6 C 0.15587(12) 0.56249(13) 0.88575(12) 0.0347(3) Uani 1 1 d . . . . .
H6 H 0.1815 0.4740 0.8916 0.042 Uiso 1 1 calc R . . . .
C14 C 0.38503(12) 0.43122(12) 0.23670(12) 0.0334(3) Uani 1 1 d . . . . .
C15 C 0.27514(13) 0.33665(14) 0.15139(13) 0.0396(3) Uani 1 1 d . . . . .
H15 H 0.1884 0.3686 0.1279 0.048 Uiso 1 1 calc R . . . .
C2 C 0.07565(12) 0.71484(13) 0.75375(13) 0.0377(3) Uani 1 1 d . . . . .
H2 H 0.0448 0.7318 0.6671 0.045 Uiso 1 1 calc R . . . .
C5 C 0.16348(14) 0.67196(14) 1.00716(13) 0.0416(3) Uani 1 1 d . . . . .
H5 H 0.1934 0.6563 1.0947 0.050 Uiso 1 1 calc R . . . .
C12 C 0.21479(13) 0.27637(14) 0.51530(12) 0.0392(3) Uani 1 1 d . . . . .
H12 H 0.2570 0.3293 0.4596 0.047 Uiso 1 1 calc R . . . .
C20 C 0.53679(13) 0.66843(13) 0.16679(13) 0.0388(3) Uani 1 1 d . . . . .
H20A H 0.5478 0.5685 0.1303 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.6285 0.7215 0.2092 0.058 Uiso 1 1 calc GR . . . .
H20C H 0.5001 0.7039 0.0896 0.058 Uiso 1 1 calc GR . . . .
C4 C 0.12898(15) 0.80361(15) 1.00540(14) 0.0449(3) Uani 1 1 d . . . . .
H4 H 0.1353 0.8781 1.0897 0.054 Uiso 1 1 calc R . . . .
C8 C 0.07013(13) 0.25785(14) 0.69526(14) 0.0409(3) Uani 1 1 d . . . . .
H8 H 0.0108 0.2970 0.7637 0.049 Uiso 1 1 calc R . . . .
C3 C 0.08479(14) 0.82289(14) 0.87601(15) 0.0433(3) Uani 1 1 d . . . . .
H3 H 0.0604 0.9123 0.8717 0.052 Uiso 1 1 calc R . . . .
C19 C 0.51151(14) 0.38385(15) 0.27064(16) 0.0460(3) Uani 1 1 d . . . . .
H19 H 0.5869 0.4482 0.3279 0.055 Uiso 1 1 calc R . . . .
C11 C 0.23788(15) 0.13731(15) 0.49448(15) 0.0481(3) Uani 1 1 d . . . . .
H11 H 0.2940 0.0958 0.4238 0.058 Uiso 1 1 calc R . . . .
C16 C 0.29313(16) 0.19624(15) 0.10120(16) 0.0508(3) Uani 1 1 d . . . . .
H16 H 0.2188 0.1319 0.0422 0.061 Uiso 1 1 calc R . . . .
C21 C 0.41114(15) 0.82912(14) 0.33621(16) 0.0482(3) Uani 1 1 d . . . . .
H21A H 0.3268 0.8486 0.2852 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.4921 0.8948 0.3314 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.3960 0.8408 0.4347 0.072 Uiso 1 1 calc GR . . . .
C9 C 0.09559(15) 0.11962(15) 0.67448(16) 0.0498(3) Uani 1 1 d . . . . .
H9 H 0.0540 0.0656 0.7296 0.060 Uiso 1 1 calc R . . . .
C10 C 0.18035(16) 0.05806(15) 0.57522(17) 0.0529(3) Uani 1 1 d . . . . .
H10 H 0.1986 -0.0366 0.5629 0.063 Uiso 1 1 calc R . . . .
C18 C 0.52747(16) 0.24248(16) 0.2207(2) 0.0584(4) Uani 1 1 d . . . . .
H18 H 0.6136 0.2098 0.2446 0.070 Uiso 1 1 calc R . . . .
C17 C 0.41830(17) 0.14872(15) 0.13613(18) 0.0570(4) Uani 1 1 d . . . . .
H17 H 0.4295 0.0518 0.1022 0.068 Uiso 1 1 calc R . . . .
Li1 Li 0.1101(2) 0.5383(2) 0.4482(2) 0.0367(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C13 1.2466(14) . ?
O1 Li1 1.827(2) . ?
N2 C13 1.3332(15) . ?
N2 C20 1.4591(14) . ?
N2 C21 1.4557(16) . ?
N1 C1 1.3837(15) . ?
N1 C7 1.4080(15) . ?
N1 Li1 1.993(2) . ?
N1 Li1 2.078(2) 2_566 ?
C1 C6 1.4129(15) . ?
C1 C2 1.4126(16) . ?
C1 Li1 2.723(2) 2_566 ?
C13 C14 1.4925(16) . ?
C7 C12 1.4035(17) . ?
C7 C8 1.4045(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3809(18) . ?
C14 C15 1.3949(17) . ?
C14 C19 1.3886(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3815(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.3775(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.3828(18) . ?
C12 H12 0.9500 . ?
C12 C11 1.3823(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.3882(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3805(19) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.385(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.384(2) . ?
C17 H17 0.9500 . ?
Li1 N1 2.078(2) 2_566 ?
Li1 C1 2.722(2) 2_566 ?
Li1 Li1 2.568(4) 2_566 ?

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
C13 O1 Li1 149.60(11) . . ?
C13 N2 C20 124.75(10) . . ?
C13 N2 C21 118.69(10) . . ?
C21 N2 C20 115.70(10) . . ?
C1 N1 C7 120.48(9) . . ?
C1 N1 Li1 120.42(10) . . ?
C1 N1 Li1 101.84(9) . 2_566 ?
C7 N1 Li1 116.46(9) . . ?
C7 N1 Li1 105.37(9) . 2_566 ?
Li1 N1 Li1 78.18(9) . 2_566 ?
N1 C1 C6 126.57(11) . . ?
N1 C1 C2 117.70(10) . . ?
N1 C1 Li1 48.33(7) . 2_566 ?
C6 C1 Li1 134.75(9) . 2_566 ?
C2 C1 C6 115.69(11) . . ?
C2 C1 Li1 89.66(8) . 2_566 ?
O1 C13 N2 120.64(11) . . ?
O1 C13 C14 119.20(10) . . ?
N2 C13 C14 120.16(10) . . ?
C12 C7 N1 118.46(10) . . ?
C12 C7 C8 116.68(11) . . ?
C8 C7 N1 124.60(11) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.24(11) . . ?
C5 C6 H6 119.4 . . ?
C15 C14 C13 118.26(10) . . ?
C19 C14 C13 121.65(11) . . ?
C19 C14 C15 119.92(12) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.62(12) . . ?
C16 C15 H15 120.2 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.15(11) . . ?
C3 C2 H2 118.9 . . ?
C6 C5 H5 118.9 . . ?
C6 C5 C4 122.10(11) . . ?
C4 C5 H5 118.9 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.65(12) . . ?
C11 C12 H12 119.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C4 H4 121.2 . . ?
C5 C4 C3 117.59(12) . . ?
C3 C4 H4 121.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.99(12) . . ?
C9 C8 H8 119.5 . . ?
C2 C3 C4 121.23(12) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.80(13) . . ?
C18 C19 H19 120.1 . . ?
C12 C11 H11 119.6 . . ?
C10 C11 C12 120.75(13) . . ?
C10 C11 H11 119.6 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.52(14) . . ?
C17 C16 H16 119.7 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.41(13) . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 118.48(13) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.22(14) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 C18 119.92(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
O1 Li1 N1 127.70(11) . 2_566 ?
O1 Li1 N1 130.34(11) . . ?
O1 Li1 C1 111.33(9) . 2_566 ?
O1 Li1 Li1 175.82(16) . 2_566 ?
N1 Li1 N1 101.82(9) . 2_566 ?
N1 Li1 C1 29.83(5) 2_566 2_566 ?
N1 Li1 C1 114.44(9) . 2_566 ?
N1 Li1 Li1 49.44(7) 2_566 2_566 ?
N1 Li1 Li1 52.38(7) . 2_566 ?
Li1 Li1 C1 67.61(9) 2_566 2_566 ?

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
O1 C13 C14 C15 57.49(15) . . . . ?
O1 C13 C14 C19 -117.78(13) . . . . ?
N2 C13 C14 C15 -122.37(12) . . . . ?
N2 C13 C14 C19 62.36(16) . . . . ?
N1 C1 C6 C5 178.08(11) . . . . ?
N1 C1 C2 C3 -177.91(11) . . . . ?
N1 C7 C12 C11 -174.91(11) . . . . ?
N1 C7 C8 C9 175.34(11) . . . . ?
C1 N1 C7 C12 -135.94(11) . . . . ?
C1 N1 C7 C8 50.10(16) . . . . ?
C1 C6 C5 C4 -0.66(19) . . . . ?
C1 C2 C3 C4 -0.15(19) . . . . ?
C13 O1 Li1 N1 -98.3(2) . . . 2_566 ?
C13 O1 Li1 N1 86.8(3) . . . . ?
C13 O1 Li1 C1 -69.3(2) . . . 2_566 ?
C13 C14 C15 C16 -175.37(11) . . . . ?
C13 C14 C19 C18 174.55(12) . . . . ?
C7 N1 C1 C6 4.93(17) . . . . ?
C7 N1 C1 C2 -177.51(10) . . . . ?
C7 N1 C1 Li1 -115.95(12) . . . 2_566 ?
C7 C12 C11 C10 -1.2(2) . . . . ?
C7 C8 C9 C10 -0.5(2) . . . . ?
C6 C1 C2 C3 -0.08(17) . . . . ?
C6 C5 C4 C3 0.4(2) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C14 C19 C18 C17 0.6(2) . . . . ?
C15 C14 C19 C18 -0.65(19) . . . . ?
C15 C16 C17 C18 -0.8(2) . . . . ?
C2 C1 C6 C5 0.47(17) . . . . ?
C5 C4 C3 C2 0.0(2) . . . . ?
C12 C7 C8 C9 1.29(18) . . . . ?
C12 C11 C10 C9 1.9(2) . . . . ?
C20 N2 C13 O1 -167.79(11) . . . . ?
C20 N2 C13 C14 12.07(17) . . . . ?
C8 C7 C12 C11 -0.47(18) . . . . ?
C8 C9 C10 C11 -1.1(2) . . . . ?
C19 C14 C15 C16 -0.01(18) . . . . ?
C19 C18 C17 C16 0.1(2) . . . . ?
C21 N2 C13 O1 1.09(17) . . . . ?
C21 N2 C13 C14 -179.05(11) . . . . ?
Li1 O1 C13 N2 174.92(17) . . . . ?
Li1 O1 C13 C14 -4.9(3) . . . . ?
Li1 N1 C1 C6 -155.99(11) . . . . ?
Li1 N1 C1 C6 120.88(12) 2_566 . . . ?
Li1 N1 C1 C2 -61.56(12) 2_566 . . . ?
Li1 N1 C1 C2 21.56(15) . . . . ?
Li1 N1 C1 Li1 83.13(11) . . . 2_566 ?
Li1 N1 C7 C12 109.95(11) 2_566 . . . ?
Li1 N1 C7 C12 25.71(14) . . . . ?
Li1 N1 C7 C8 -64.01(13) 2_566 . . . ?
Li1 N1 C7 C8 -148.25(12) . . . . ?
Li1 C1 C6 C5 -117.40(14) 2_566 . . . ?
Li1 C1 C2 C3 141.03(12) 2_566 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
