# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_sz167c
_database_code_depnum_ccdc_archive 'CCDC 1046063'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;


#-----------------------------------------------------
#------------------ COMPOUND 1    ---------------------
#-----------------------------------------------------

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H90 Li2 Mg2 N4'
_chemical_formula_weight         665.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.8489(4)
_cell_length_b                   17.5351(6)
_cell_length_c                   19.0192(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4618.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4514
_cell_measurement_theta_min      3.1885
_cell_measurement_theta_max      73.1856


_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1

_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_min  0.66739
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14556
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.39
_diffrn_reflns_theta_max         73.34
_reflns_number_total             4547
_reflns_number_gt                3327
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          
;

Disorder in one butyl group was refined over two sites with total sof of
one. To obtain sensible geometries in these disordered groups it was
necessary to retrain the C10 to C11 distances and to impose restraints
and constraints (EADP for C10 sites, DELU and SIMU for other sites) one
the displacement parameters of the other disordered C atoms.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0785P)²+1.4110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4547
_refine_ls_number_parameters     253
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.93547(4) 0.95480(3) 0.03656(3) 0.03730(19) Uani 1 1 d . . .
Li1 Li 0.8074(2) 0.88170(18) 0.11311(17) 0.0470(7) Uani 1 1 d . . .
N1 N 0.71805(13) 0.78594(9) 0.10457(9) 0.0525(4) Uani 1 1 d . . .
N2 N 0.74154(13) 0.93633(10) 0.19792(9) 0.0546(5) Uani 1 1 d . . .
C1 C 0.72834(17) 0.75536(13) 0.03271(13) 0.0617(6) Uani 1 1 d . . .
H1A H 0.7948 0.7378 0.0256 0.092 Uiso 1 1 calc R . .
H1B H 0.7133 0.7955 -0.0015 0.092 Uiso 1 1 calc R . .
H1C H 0.6838 0.7125 0.0263 0.092 Uiso 1 1 calc R . .
C2 C 0.7399(2) 0.72367(14) 0.15419(15) 0.0727(7) Uani 1 1 d . . .
H2A H 0.6942 0.6818 0.1470 0.109 Uiso 1 1 calc R . .
H2B H 0.7344 0.7426 0.2025 0.109 Uiso 1 1 calc R . .
H2C H 0.8058 0.7053 0.1460 0.109 Uiso 1 1 calc R . .
C3 C 0.61726(16) 0.81154(14) 0.11339(14) 0.0651(6) Uani 1 1 d . . .
H3A H 0.5745 0.7665 0.1096 0.078 Uiso 1 1 calc R . .
H3B H 0.6011 0.8462 0.0741 0.078 Uiso 1 1 calc R . .
C4 C 0.59512(18) 0.85211(16) 0.18191(15) 0.0768(8) Uani 1 1 d . . .
H4A H 0.6203 0.8206 0.2210 0.092 Uiso 1 1 calc R . .
H4B H 0.5241 0.8549 0.1873 0.092 Uiso 1 1 calc R . .
C5 C 0.63604(17) 0.93245(15) 0.18942(13) 0.0667(7) Uani 1 1 d . . .
H5A H 0.6178 0.9623 0.1473 0.080 Uiso 1 1 calc R . .
H5B H 0.6054 0.9571 0.2306 0.080 Uiso 1 1 calc R . .
C6 C 0.7702(2) 0.90550(16) 0.26692(12) 0.0735(7) Uani 1 1 d . . .
H6A H 0.8401 0.9110 0.2729 0.110 Uiso 1 1 calc R . .
H6B H 0.7526 0.8514 0.2695 0.110 Uiso 1 1 calc R . .
H6C H 0.7368 0.9336 0.3042 0.110 Uiso 1 1 calc R . .
C7 C 0.7716(2) 1.01684(13) 0.19505(13) 0.0674(7) Uani 1 1 d . . .
H7A H 0.7415 1.0449 0.2338 0.101 Uiso 1 1 calc R . .
H7B H 0.7514 1.0391 0.1502 0.101 Uiso 1 1 calc R . .
H7C H 0.8421 1.0200 0.1992 0.101 Uiso 1 1 calc R . .
C9 C 0.75419(15) 1.03691(12) -0.01285(12) 0.0521(5) Uani 1 1 d U . .
H9A H 0.8043 1.0549 -0.0461 0.063 Uiso 1 1 calc R A 1
H9B H 0.7525 1.0725 0.0276 0.063 Uiso 1 1 calc R A 1
C10 C 0.6546(8) 1.0365(5) -0.0499(8) 0.0660(17) Uani 0.590(6) 1 d PDU B 1
H10A H 0.6591 1.0066 -0.0939 0.079 Uiso 0.590(6) 1 calc PR B 1
H10B H 0.6066 1.0114 -0.0191 0.079 Uiso 0.590(6) 1 calc PR B 1
C11 C 0.6208(4) 1.1165(3) -0.0668(3) 0.094(2) Uani 0.590(6) 1 d PDU B 1
H11A H 0.6020 1.1424 -0.0232 0.141 Uiso 0.590(6) 1 calc PR B 1
H11B H 0.5653 1.1140 -0.0986 0.141 Uiso 0.590(6) 1 calc PR B 1
H11C H 0.6734 1.1448 -0.0893 0.141 Uiso 0.590(6) 1 calc PR B 1
C8 C 0.77968(14) 0.95682(11) 0.01287(11) 0.0426(4) Uani 1 1 d U B .
C12 C 0.97258(16) 0.86783(11) 0.11734(10) 0.0432(4) Uani 1 1 d . . .
C13 C 0.99409(16) 0.78585(11) 0.09422(11) 0.0500(5) Uani 1 1 d . . .
H13A H 0.9319 0.7603 0.0841 0.060 Uiso 1 1 calc R . .
H13B H 1.0308 0.7879 0.0496 0.060 Uiso 1 1 calc R . .
C14 C 1.0596(3) 0.65312(15) 0.12568(15) 0.0875(9) Uani 1 1 d . . .
H14A H 0.9951 0.6306 0.1212 0.131 Uiso 1 1 calc R . .
H14B H 1.0960 0.6259 0.1620 0.131 Uiso 1 1 calc R . .
H14C H 1.0936 0.6491 0.0806 0.131 Uiso 1 1 calc R . .
C15 C 1.05030(19) 0.73634(12) 0.14600(13) 0.0629(6) Uani 1 1 d . . .
H15A H 1.1160 0.7579 0.1513 0.075 Uiso 1 1 calc R . .
H15B H 1.0182 0.7393 0.1924 0.075 Uiso 1 1 calc R . .
C16 C 1.00649(14) 0.92773(11) -0.06973(10) 0.0395(4) Uani 1 1 d . . .
C17 C 0.94935(15) 0.93595(12) -0.13915(10) 0.0464(5) Uani 1 1 d . . .
H17A H 0.8826 0.9515 -0.1273 0.056 Uiso 1 1 calc R . .
H17B H 0.9786 0.9780 -0.1665 0.056 Uiso 1 1 calc R . .
C18 C 0.94389(16) 0.86643(13) -0.18620(11) 0.0564(5) Uani 1 1 d . . .
H18A H 1.0098 0.8459 -0.1929 0.068 Uiso 1 1 calc R . .
H18B H 0.9192 0.8821 -0.2329 0.068 Uiso 1 1 calc R . .
C19 C 0.87953(19) 0.80365(14) -0.15716(15) 0.0732(7) Uani 1 1 d . . .
H19A H 0.9027 0.7885 -0.1105 0.110 Uiso 1 1 calc R . .
H19B H 0.8813 0.7596 -0.1888 0.110 Uiso 1 1 calc R . .
H19C H 0.8131 0.8224 -0.1534 0.110 Uiso 1 1 calc R . .
C10A C 0.6671(12) 1.0551(9) -0.0560(12) 0.0660(17) Uani 0.410(6) 1 d PDU B 2
H10C H 0.6631 1.0203 -0.0968 0.079 Uiso 0.410(6) 1 calc PR B 2
H10D H 0.6708 1.1082 -0.0735 0.079 Uiso 0.410(6) 1 calc PR B 2
C11A C 0.5791(5) 1.0454(5) -0.0092(4) 0.093(3) Uani 0.410(6) 1 d PDU B 2
H11D H 0.5783 0.9936 0.0101 0.140 Uiso 0.410(6) 1 calc PR B 2
H11E H 0.5204 1.0538 -0.0370 0.140 Uiso 0.410(6) 1 calc PR B 2
H11F H 0.5817 1.0824 0.0293 0.140 Uiso 0.410(6) 1 calc PR B 2
H16A H 0.9890(14) 0.8787(12) -0.0501(10) 0.044(5) Uiso 1 1 d . . .
H12A H 0.9436(16) 0.8663(12) 0.1608(12) 0.054(6) Uiso 1 1 d . . .
H16B H 1.0746(16) 0.9184(12) -0.0812(11) 0.049(6) Uiso 1 1 d . . .
H12B H 1.0361(18) 0.8907(14) 0.1262(12) 0.065(7) Uiso 1 1 d . . .
H8A H 0.7775(15) 0.9241(12) -0.0281(11) 0.051(6) Uiso 1 1 d . . .
H8B H 0.7265(17) 0.9384(13) 0.0419(12) 0.059(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mg1 C8 2.204(2) . ?
Mg1 C12 2.225(2) . ?
Mg1 C16 2.298(2) . ?
Mg1 C16 2.299(2) 5_775 ?
Mg1 Li1 2.629(3) . ?
Mg1 Mg1 2.7643(11) 5_775 ?
Mg1 H16A 2.247(19) . ?
Li1 N2 2.086(4) . ?
Li1 N1 2.092(4) . ?
Li1 C12 2.302(4) . ?
Li1 C8 2.349(4) . ?
Li1 H12A 2.11(2) . ?
Li1 H8B 2.02(2) . ?
N1 C2 1.475(3) . ?
N1 C1 1.475(3) . ?
N1 C3 1.476(3) . ?
N2 C5 1.472(3) . ?
N2 C7 1.473(3) . ?
N2 C6 1.474(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.516(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.525(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10A 1.49(2) . ?
C9 C8 1.528(3) . ?
C9 C10 1.549(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.97(2) . ?
C8 H8B 0.98(2) . ?
C12 C13 1.532(3) . ?
C12 H12A 0.92(2) . ?
C12 H12B 0.98(3) . ?
C13 C15 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.515(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.546(3) . ?
C16 Mg1 2.299(2) 5_775 ?
C16 H16A 0.97(2) . ?
C16 H16B 0.98(2) . ?
C17 C18 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C10A C11A 1.518(9) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?

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
C8 Mg1 C12 112.22(8) . . ?
C8 Mg1 C16 104.03(7) . . ?
C12 Mg1 C16 111.54(7) . . ?
C8 Mg1 C16 112.57(7) . 5_775 ?
C12 Mg1 C16 110.11(7) . 5_775 ?
C16 Mg1 C16 106.07(6) . 5_775 ?
C8 Mg1 Li1 57.35(9) . . ?
C12 Mg1 Li1 55.89(10) . . ?
C16 Mg1 Li1 132.49(9) . . ?
C16 Mg1 Li1 121.38(9) 5_775 . ?
C8 Mg1 Mg1 121.39(6) . 5_775 ?
C12 Mg1 Mg1 126.24(7) . 5_775 ?
C16 Mg1 Mg1 53.06(5) . 5_775 ?
C16 Mg1 Mg1 53.01(5) 5_775 5_775 ?
Li1 Mg1 Mg1 174.06(8) . 5_775 ?
C8 Mg1 H16A 100.5(5) . . ?
C12 Mg1 H16A 91.4(5) . . ?
C16 Mg1 H16A 24.5(5) . . ?
C16 Mg1 H16A 128.2(5) 5_775 . ?
Li1 Mg1 H16A 109.9(6) . . ?
Mg1 Mg1 H16A 76.0(5) 5_775 . ?
N2 Li1 N1 99.81(15) . . ?
N2 Li1 C12 117.11(17) . . ?
N1 Li1 C12 120.37(17) . . ?
N2 Li1 C8 107.38(16) . . ?
N1 Li1 C8 106.90(16) . . ?
C12 Li1 C8 104.47(14) . . ?
N2 Li1 Mg1 119.95(15) . . ?
N1 Li1 Mg1 138.37(16) . . ?
C12 Li1 Mg1 53.14(8) . . ?
C8 Li1 Mg1 52.20(8) . . ?
N2 Li1 H12A 96.7(6) . . ?
N1 Li1 H12A 117.4(6) . . ?
C12 Li1 H12A 23.5(6) . . ?
C8 Li1 H12A 124.5(6) . . ?
Mg1 Li1 H12A 72.4(6) . . ?
N2 Li1 H8B 92.9(7) . . ?
N1 Li1 H8B 90.9(7) . . ?
C12 Li1 H8B 128.8(7) . . ?
C8 Li1 H8B 24.3(7) . . ?
Mg1 Li1 H8B 76.3(7) . . ?
H12A Li1 H8B 147.9(9) . . ?
C2 N1 C1 107.70(19) . . ?
C2 N1 C3 110.30(19) . . ?
C1 N1 C3 107.89(18) . . ?
C2 N1 Li1 115.03(17) . . ?
C1 N1 Li1 107.86(15) . . ?
C3 N1 Li1 107.83(16) . . ?
C5 N2 C7 108.74(19) . . ?
C5 N2 C6 110.36(19) . . ?
C7 N2 C6 108.0(2) . . ?
C5 N2 Li1 109.13(17) . . ?
C7 N2 Li1 106.73(16) . . ?
C6 N2 Li1 113.74(17) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 115.6(2) . . ?
N1 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
N1 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C3 C4 C5 116.0(2) . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C5 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
N2 C5 C4 115.0(2) . . ?
N2 C5 H5A 108.5 . . ?
C4 C5 H5A 108.5 . . ?
N2 C5 H5B 108.5 . . ?
C4 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10A C9 C8 124.0(6) . . ?
C10A C9 C10 14.5(7) . . ?
C8 C9 C10 110.3(3) . . ?
C10A C9 H9A 98.5 . . ?
C8 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10A C9 H9B 105.8 . . ?
C8 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C10 C9 111.5(8) . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C9 C8 Mg1 107.83(13) . . ?
C9 C8 Li1 144.37(16) . . ?
Mg1 C8 Li1 70.45(10) . . ?
C9 C8 H8A 106.2(12) . . ?
Mg1 C8 H8A 100.7(12) . . ?
Li1 C8 H8A 109.1(12) . . ?
C9 C8 H8B 108.2(13) . . ?
Mg1 C8 H8B 128.2(13) . . ?
Li1 C8 H8B 58.5(13) . . ?
H8A C8 H8B 103.6(17) . . ?
C13 C12 Mg1 119.32(13) . . ?
C13 C12 Li1 106.39(16) . . ?
Mg1 C12 Li1 70.97(10) . . ?
C13 C12 H12A 108.4(14) . . ?
Mg1 C12 H12A 122.7(14) . . ?
Li1 C12 H12A 66.5(13) . . ?
C13 C12 H12B 105.0(14) . . ?
Mg1 C12 H12B 92.6(14) . . ?
Li1 C12 H12B 148.6(14) . . ?
H12A C12 H12B 104.4(19) . . ?
C15 C13 C12 116.59(18) . . ?
C15 C13 H13A 108.1 . . ?
C12 C13 H13A 108.1 . . ?
C15 C13 H13B 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C14 C15 C13 115.2(2) . . ?
C14 C15 H15A 108.5 . . ?
C13 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C13 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 Mg1 120.86(13) . . ?
C17 C16 Mg1 109.25(12) . 5_775 ?
Mg1 C16 Mg1 73.93(6) . 5_775 ?
C17 C16 H16A 106.5(12) . . ?
Mg1 C16 H16A 74.8(11) . . ?
Mg1 C16 H16A 141.0(12) 5_775 . ?
C17 C16 H16B 108.5(12) . . ?
Mg1 C16 H16B 129.9(12) . . ?
Mg1 C16 H16B 82.8(12) 5_775 . ?
H16A C16 H16B 100.3(17) . . ?
C18 C17 C16 117.08(17) . . ?
C18 C17 H17A 108.0 . . ?
C16 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C16 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C19 113.43(19) . . ?
C17 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10A C11A 107.7(12) . . ?
C9 C10A H10C 110.2 . . ?
C11A C10A H10C 110.2 . . ?
C9 C10A H10D 110.2 . . ?
C11A C10A H10D 110.2 . . ?
H10C C10A H10D 108.5 . . ?
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 . . ?

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
C8 Mg1 Li1 N2 -89.39(18) . . . . ?
C12 Mg1 Li1 N2 103.03(19) . . . . ?
C16 Mg1 Li1 N2 -168.07(13) . . . . ?
C16 Mg1 Li1 N2 8.8(2) 5_775 . . . ?
Mg1 Mg1 Li1 N2 -9.9(10) 5_775 . . . ?
C8 Mg1 Li1 N1 71.4(2) . . . . ?
C12 Mg1 Li1 N1 -96.2(3) . . . . ?
C16 Mg1 Li1 N1 -7.3(3) . . . . ?
C16 Mg1 Li1 N1 169.6(2) 5_775 . . . ?
Mg1 Mg1 Li1 N1 150.9(6) 5_775 . . . ?
C8 Mg1 Li1 C12 167.58(13) . . . . ?
C16 Mg1 Li1 C12 88.90(13) . . . . ?
C16 Mg1 Li1 C12 -94.20(11) 5_775 . . . ?
Mg1 Mg1 Li1 C12 -112.9(8) 5_775 . . . ?
C12 Mg1 Li1 C8 -167.58(13) . . . . ?
C16 Mg1 Li1 C8 -78.68(13) . . . . ?
C16 Mg1 Li1 C8 98.22(11) 5_775 . . . ?
Mg1 Mg1 Li1 C8 79.5(8) 5_775 . . . ?
N2 Li1 N1 C2 -81.2(2) . . . . ?
C12 Li1 N1 C2 48.4(3) . . . . ?
C8 Li1 N1 C2 167.15(18) . . . . ?
Mg1 Li1 N1 C2 115.6(3) . . . . ?
N2 Li1 N1 C1 158.64(16) . . . . ?
C12 Li1 N1 C1 -71.8(2) . . . . ?
C8 Li1 N1 C1 47.0(2) . . . . ?
Mg1 Li1 N1 C1 -4.5(3) . . . . ?
N2 Li1 N1 C3 42.4(2) . . . . ?
C12 Li1 N1 C3 171.97(18) . . . . ?
C8 Li1 N1 C3 -69.3(2) . . . . ?
Mg1 Li1 N1 C3 -120.8(2) . . . . ?
N1 Li1 N2 C5 -42.3(2) . . . . ?
C12 Li1 N2 C5 -173.98(18) . . . . ?
C8 Li1 N2 C5 69.0(2) . . . . ?
Mg1 Li1 N2 C5 124.89(19) . . . . ?
N1 Li1 N2 C7 -159.64(17) . . . . ?
C12 Li1 N2 C7 68.7(2) . . . . ?
C8 Li1 N2 C7 -48.3(2) . . . . ?
Mg1 Li1 N2 C7 7.5(2) . . . . ?
N1 Li1 N2 C6 81.4(2) . . . . ?
C12 Li1 N2 C6 -50.3(2) . . . . ?
C8 Li1 N2 C6 -167.30(18) . . . . ?
Mg1 Li1 N2 C6 -111.4(2) . . . . ?
C2 N1 C3 C4 68.4(3) . . . . ?
C1 N1 C3 C4 -174.17(19) . . . . ?
Li1 N1 C3 C4 -57.9(2) . . . . ?
N1 C3 C4 C5 72.1(3) . . . . ?
C7 N2 C5 C4 172.6(2) . . . . ?
C6 N2 C5 C4 -69.2(3) . . . . ?
Li1 N2 C5 C4 56.5(3) . . . . ?
C3 C4 C5 N2 -70.7(3) . . . . ?
C10A C9 C10 C11 -26(4) . . . . ?
C8 C9 C10 C11 171.9(5) . . . . ?
C10A C9 C8 Mg1 158.7(7) . . . . ?
C10 C9 C8 Mg1 164.0(5) . . . . ?
C10A C9 C8 Li1 -120.2(8) . . . . ?
C10 C9 C8 Li1 -114.9(5) . . . . ?
C12 Mg1 C8 C9 153.45(13) . . . . ?
C16 Mg1 C8 C9 -85.82(14) . . . . ?
C16 Mg1 C8 C9 28.56(15) 5_775 . . . ?
Li1 Mg1 C8 C9 142.36(17) . . . . ?
Mg1 Mg1 C8 C9 -30.79(15) 5_775 . . . ?
C12 Mg1 C8 Li1 11.09(12) . . . . ?
C16 Mg1 C8 Li1 131.82(10) . . . . ?
C16 Mg1 C8 Li1 -113.80(10) 5_775 . . . ?
Mg1 Mg1 C8 Li1 -173.15(9) 5_775 . . . ?
N2 Li1 C8 C9 21.2(3) . . . . ?
N1 Li1 C8 C9 127.6(3) . . . . ?
C12 Li1 C8 C9 -103.8(3) . . . . ?
Mg1 Li1 C8 C9 -93.6(3) . . . . ?
N2 Li1 C8 Mg1 114.79(15) . . . . ?
N1 Li1 C8 Mg1 -138.85(15) . . . . ?
C12 Li1 C8 Mg1 -10.24(11) . . . . ?
C8 Mg1 C12 C13 87.27(17) . . . . ?
C16 Mg1 C12 C13 -29.02(18) . . . . ?
C16 Mg1 C12 C13 -146.50(15) 5_775 . . . ?
Li1 Mg1 C12 C13 98.55(19) . . . . ?
Mg1 Mg1 C12 C13 -88.24(17) 5_775 . . . ?
C8 Mg1 C12 Li1 -11.28(12) . . . . ?
C16 Mg1 C12 Li1 -127.57(11) . . . . ?
C16 Mg1 C12 Li1 114.95(11) 5_775 . . . ?
Mg1 Mg1 C12 Li1 173.21(10) 5_775 . . . ?
N2 Li1 C12 C13 135.51(17) . . . . ?
N1 Li1 C12 C13 14.0(2) . . . . ?
C8 Li1 C12 C13 -105.89(16) . . . . ?
Mg1 Li1 C12 C13 -116.00(14) . . . . ?
N2 Li1 C12 Mg1 -108.49(17) . . . . ?
N1 Li1 C12 Mg1 130.05(18) . . . . ?
C8 Li1 C12 Mg1 10.11(10) . . . . ?
Mg1 C12 C13 C15 160.30(16) . . . . ?
Li1 C12 C13 C15 -122.7(2) . . . . ?
C12 C13 C15 C14 172.7(2) . . . . ?
C8 Mg1 C16 C17 15.78(17) . . . . ?
C12 Mg1 C16 C17 136.96(15) . . . . ?
C16 Mg1 C16 C17 -103.15(15) 5_775 . . . ?
Li1 Mg1 C16 C17 74.09(19) . . . . ?
Mg1 Mg1 C16 C17 -103.15(15) 5_775 . . . ?
C8 Mg1 C16 Mg1 118.93(7) . . . 5_775 ?
C12 Mg1 C16 Mg1 -119.89(8) . . . 5_775 ?
C16 Mg1 C16 Mg1 0.0 5_775 . . 5_775 ?
Li1 Mg1 C16 Mg1 177.24(11) . . . 5_775 ?
Mg1 C16 C17 C18 -124.36(17) . . . . ?
Mg1 C16 C17 C18 153.28(15) 5_775 . . . ?
C16 C17 C18 C19 71.5(2) . . . . ?
C8 C9 C10A C11A 69.6(13) . . . . ?
C10 C9 C10A C11A 49(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.037
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_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_sz060
_database_code_depnum_ccdc_archive 'CCDC 1046064'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H100 Li2 Mg2 N6'
_chemical_formula_sum            'C42 H100 Li2 Mg2 N6'
_chemical_formula_weight         751.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_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                   12.0911(7)
_cell_length_b                   15.5710(7)
_cell_length_c                   13.7974(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.390(6)
_cell_angle_gamma                90.00
_cell_volume                     2546.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4682
_cell_measurement_theta_min      3.0128
_cell_measurement_theta_max      28.9249

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13451
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4986
_reflns_number_gt                3167
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
Disorder in one butyl group was refined over two sites with total sof of
one. To obtain sensible geometries in these disordered groups it was
necessary to retrain the C to C distances and to impose restraints
and constraints (EADP for C12 and 13 sites,
DELU and SIMU for all sites) on
the displacement parameters of the other disordered C atoms.


 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1087P)²+0.7187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4986
_refine_ls_number_parameters     275
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2114
_refine_ls_wR_factor_gt          0.1839
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.035
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.5815(4) 0.7244(3) 0.3392(3) 0.0370(11) Uani 1 1 d . . .
Mg1 Mg 0.50655(7) 0.56734(5) 0.43398(6) 0.0278(3) Uani 1 1 d . . .
N1 N 0.7193(2) 0.68064(15) 0.27097(18) 0.0443(6) Uani 1 1 d . . .
N2 N 0.6725(2) 0.85176(14) 0.33559(19) 0.0461(6) Uani 1 1 d . . .
N3 N 0.4413(2) 0.79355(15) 0.25222(18) 0.0450(6) Uani 1 1 d . . .
C1 C 0.7995(3) 0.6363(2) 0.3460(3) 0.0591(9) Uani 1 1 d . . .
H1A H 0.8649 0.6190 0.3186 0.089 Uiso 1 1 calc R . .
H1B H 0.7638 0.5852 0.3678 0.089 Uiso 1 1 calc R . .
H1C H 0.8241 0.6746 0.4025 0.089 Uiso 1 1 calc R . .
C2 C 0.6850(3) 0.6209(3) 0.1865(3) 0.0773(12) Uani 1 1 d . . .
H2A H 0.6217 0.6457 0.1395 0.116 Uiso 1 1 calc R . .
H2B H 0.6620 0.5659 0.2108 0.116 Uiso 1 1 calc R . .
H2C H 0.7487 0.6117 0.1535 0.116 Uiso 1 1 calc R . .
C3 C 0.7660(3) 0.7572(2) 0.2336(3) 0.0680(11) Uani 1 1 d . . .
H3A H 0.7175 0.7735 0.1697 0.082 Uiso 1 1 calc R . .
H3B H 0.8417 0.7434 0.2208 0.082 Uiso 1 1 calc R . .
C4 C 0.7756(3) 0.8306(2) 0.3006(3) 0.0689(11) Uani 1 1 d . . .
H4A H 0.7989 0.8815 0.2664 0.083 Uiso 1 1 calc R . .
H4B H 0.8362 0.8187 0.3586 0.083 Uiso 1 1 calc R . .
C5 C 0.5926(3) 0.89991(19) 0.2609(3) 0.0574(9) Uani 1 1 d . . .
H5A H 0.6029 0.8827 0.1942 0.069 Uiso 1 1 calc R . .
H5B H 0.6095 0.9620 0.2689 0.069 Uiso 1 1 calc R . .
C6 C 0.4738(3) 0.88503(19) 0.2687(3) 0.0568(9) Uani 1 1 d . . .
H6A H 0.4239 0.9210 0.2193 0.068 Uiso 1 1 calc R . .
H6B H 0.4632 0.9027 0.3352 0.068 Uiso 1 1 calc R . .
C7 C 0.3354(3) 0.7796(2) 0.2861(3) 0.0549(9) Uani 1 1 d . . .
H7A H 0.2763 0.8160 0.2478 0.082 Uiso 1 1 calc R . .
H7B H 0.3456 0.7943 0.3563 0.082 Uiso 1 1 calc R . .
H7C H 0.3133 0.7192 0.2767 0.082 Uiso 1 1 calc R . .
C8 C 0.4236(3) 0.7718(2) 0.1473(2) 0.0622(10) Uani 1 1 d . . .
H8A H 0.4059 0.7105 0.1385 0.093 Uiso 1 1 calc R . .
H8B H 0.4922 0.7846 0.1223 0.093 Uiso 1 1 calc R . .
H8C H 0.3607 0.8057 0.1106 0.093 Uiso 1 1 calc R . .
C9 C 0.7007(3) 0.9020(2) 0.4268(3) 0.0594(10) Uani 1 1 d . . .
H9A H 0.7397 0.9548 0.4142 0.089 Uiso 1 1 calc R . .
H9B H 0.7500 0.8681 0.4777 0.089 Uiso 1 1 calc R . .
H9C H 0.6314 0.9168 0.4498 0.089 Uiso 1 1 calc R . .
C10 C 0.4361(3) 0.5576(2) 0.2758(2) 0.0457(8) Uani 1 1 d U B .
C11 C 0.4355(3) 0.4662(2) 0.2380(2) 0.0541(8) Uani 1 1 d DU . .
H11A H 0.4019 0.4276 0.2814 0.065 Uiso 1 1 calc R A 1
H11B H 0.5140 0.4471 0.2395 0.065 Uiso 1 1 calc R A 1
C12 C 0.3670(9) 0.4606(5) 0.1313(5) 0.059(2) Uani 0.583(6) 1 d PDU B 1
H12A H 0.2861 0.4711 0.1308 0.071 Uiso 0.583(6) 1 calc PR B 1
H12B H 0.3935 0.5047 0.0895 0.071 Uiso 0.583(6) 1 calc PR B 1
C13 C 0.3823(6) 0.3721(4) 0.0909(5) 0.0739(15) Uani 0.583(6) 1 d PDU B 1
H13A H 0.4602 0.3655 0.0818 0.111 Uiso 0.583(6) 1 calc PR B 1
H13B H 0.3305 0.3648 0.0272 0.111 Uiso 0.583(6) 1 calc PR B 1
H13C H 0.3661 0.3286 0.1375 0.111 Uiso 0.583(6) 1 calc PR B 1
C14 C 0.6387(2) 0.45916(16) 0.4824(2) 0.0295(6) Uani 1 1 d . . .
C15 C 0.7505(2) 0.48581(17) 0.5495(2) 0.0344(6) Uani 1 1 d . . .
H15A H 0.7443 0.4746 0.6189 0.041 Uiso 1 1 calc R . .
H15B H 0.7595 0.5486 0.5427 0.041 Uiso 1 1 calc R . .
C16 C 0.8583(3) 0.4420(2) 0.5311(2) 0.0460(8) Uani 1 1 d . . .
H16A H 0.8630 0.4495 0.4608 0.055 Uiso 1 1 calc R . .
H16B H 0.9246 0.4708 0.5717 0.055 Uiso 1 1 calc R . .
C17 C 0.8637(3) 0.3476(2) 0.5551(3) 0.0556(9) Uani 1 1 d . . .
H17A H 0.8624 0.3396 0.6253 0.083 Uiso 1 1 calc R . .
H17B H 0.9335 0.3234 0.5408 0.083 Uiso 1 1 calc R . .
H17C H 0.7987 0.3184 0.5149 0.083 Uiso 1 1 calc R . .
C18 C 0.5238(2) 0.76414(16) 0.5310(2) 0.0372(7) Uani 1 1 d . . .
H18A H 0.5104 0.8062 0.4761 0.045 Uiso 1 1 calc R . .
H18B H 0.4492 0.7432 0.5400 0.045 Uiso 1 1 calc R . .
C19 C 0.5791(3) 0.81054(18) 0.6242(2) 0.0466(8) Uani 1 1 d . . .
H19A H 0.6589 0.8219 0.6209 0.056 Uiso 1 1 calc R . .
H19B H 0.5787 0.7722 0.6813 0.056 Uiso 1 1 calc R . .
C20 C 0.5888(2) 0.68831(16) 0.4998(2) 0.0302(6) Uani 1 1 d . . .
C21 C 0.5238(3) 0.8947(2) 0.6422(3) 0.0621(10) Uani 1 1 d . . .
H21A H 0.5305 0.9354 0.5896 0.093 Uiso 1 1 calc R . .
H21B H 0.5611 0.9184 0.7062 0.093 Uiso 1 1 calc R . .
H21C H 0.4438 0.8848 0.6427 0.093 Uiso 1 1 calc R . .
C13A C 0.4506(9) 0.4750(6) 0.0635(6) 0.0739(15) Uani 0.417(6) 1 d PDU B 2
H13D H 0.4560 0.5370 0.0759 0.111 Uiso 0.417(6) 1 calc PR B 2
H13E H 0.4119 0.4645 -0.0049 0.111 Uiso 0.417(6) 1 calc PR B 2
H13F H 0.5266 0.4502 0.0740 0.111 Uiso 0.417(6) 1 calc PR B 2
C12A C 0.3846(12) 0.4334(8) 0.1339(6) 0.059(2) Uani 0.417(6) 1 d PDU B 2
H12C H 0.3907 0.3701 0.1312 0.071 Uiso 0.417(6) 1 calc PR B 2
H12D H 0.3039 0.4494 0.1157 0.071 Uiso 0.417(6) 1 calc PR B 2
H20A H 0.663(2) 0.7117(17) 0.4936(19) 0.033(7) Uiso 1 1 d . . .
H14A H 0.364(3) 0.602(2) 0.519(2) 0.050(9) Uiso 1 1 d . . .
H20B H 0.606(3) 0.654(2) 0.554(2) 0.049(9) Uiso 1 1 d . . .
H10A H 0.347(3) 0.573(2) 0.265(3) 0.071(11) Uiso 1 1 d . . .
H14B H 0.649(3) 0.4686(19) 0.415(2) 0.048(8) Uiso 1 1 d . . .
H10B H 0.476(3) 0.592(2) 0.233(2) 0.059(9) 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 N3 2.161(5) . ?
Li1 N1 2.178(5) . ?
Li1 C20 2.271(5) . ?
Li1 N2 2.273(5) . ?
Li1 Mg1 2.997(4) . ?
Li1 H20A 2.17(3) . ?
Mg1 C10 2.186(3) . ?
Mg1 C20 2.237(3) . ?
Mg1 C14 2.321(3) 3_666 ?
Mg1 C14 2.327(3) . ?
Mg1 Mg1 2.8029(15) 3_666 ?
Mg1 H14A 2.33(3) . ?
Mg1 H20B 2.29(3) . ?
Mg1 H14B 2.36(3) . ?
N1 C1 1.446(4) . ?
N1 C3 1.457(4) . ?
N1 C2 1.484(4) . ?
N2 C4 1.461(4) . ?
N2 C9 1.464(4) . ?
N2 C5 1.471(4) . ?
N3 C8 1.461(4) . ?
N3 C7 1.463(4) . ?
N3 C6 1.483(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.461(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.479(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.515(5) . ?
C10 H10A 1.08(4) . ?
C10 H10B 0.99(3) . ?
C11 C12A 1.534(8) . ?
C11 C12 1.543(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.511(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.536(4) . ?
C14 Mg1 2.321(3) 3_666 ?
C14 H14B 0.97(3) . ?
C15 C16 1.537(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.505(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.511(4) . ?
C18 C20 1.526(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C21 1.515(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.99(3) . ?
C20 H20B 0.91(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13A C12A 1.519(9) . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
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
N3 Li1 N1 120.0(2) . . ?
N3 Li1 C20 122.7(2) . . ?
N1 Li1 C20 117.3(2) . . ?
N3 Li1 N2 83.29(17) . . ?
N1 Li1 N2 81.29(17) . . ?
C20 Li1 N2 108.1(2) . . ?
N3 Li1 Mg1 112.18(19) . . ?
N1 Li1 Mg1 104.86(17) . . ?
C20 Li1 Mg1 47.86(10) . . ?
N2 Li1 Mg1 155.6(2) . . ?
N3 Li1 H20A 138.1(7) . . ?
N1 Li1 H20A 99.0(7) . . ?
C20 Li1 H20A 25.6(7) . . ?
N2 Li1 H20A 88.4(8) . . ?
Mg1 Li1 H20A 67.4(7) . . ?
C10 Mg1 C20 121.21(11) . . ?
C10 Mg1 C14 107.44(12) . 3_666 ?
C20 Mg1 C14 105.49(10) . 3_666 ?
C10 Mg1 C14 110.28(12) . . ?
C20 Mg1 C14 105.54(10) . . ?
C14 Mg1 C14 105.84(9) 3_666 . ?
C10 Mg1 Mg1 122.42(9) . 3_666 ?
C20 Mg1 Mg1 116.34(8) . 3_666 ?
C14 Mg1 Mg1 53.02(7) 3_666 3_666 ?
C14 Mg1 Mg1 52.82(7) . 3_666 ?
C10 Mg1 Li1 73.30(13) . . ?
C20 Mg1 Li1 48.84(12) . . ?
C14 Mg1 Li1 133.29(12) 3_666 . ?
C14 Mg1 Li1 117.79(12) . . ?
Mg1 Mg1 Li1 162.76(11) 3_666 . ?
C10 Mg1 H14A 109.8(8) . . ?
C20 Mg1 H14A 85.1(8) . . ?
C14 Mg1 H14A 23.6(8) 3_666 . ?
C14 Mg1 H14A 123.7(8) . . ?
Mg1 Mg1 H14A 72.6(8) 3_666 . ?
Li1 Mg1 H14A 110.5(8) . . ?
C10 Mg1 H20B 144.1(8) . . ?
C20 Mg1 H20B 23.1(8) . . ?
C14 Mg1 H20B 94.9(8) 3_666 . ?
C14 Mg1 H20B 89.3(8) . . ?
Mg1 Mg1 H20B 93.5(8) 3_666 . ?
Li1 Mg1 H20B 70.9(8) . . ?
H14A Mg1 H20B 80.3(11) . . ?
C10 Mg1 H14B 89.7(8) . . ?
C20 Mg1 H14B 108.5(7) . . ?
C14 Mg1 H14B 125.5(8) 3_666 . ?
C14 Mg1 H14B 23.9(8) . . ?
Mg1 Mg1 H14B 73.8(8) 3_666 . ?
Li1 Mg1 H14B 101.1(8) . . ?
H14A Mg1 H14B 146.4(10) . . ?
H20B Mg1 H14B 100.0(11) . . ?
C1 N1 C3 113.1(3) . . ?
C1 N1 C2 107.8(3) . . ?
C3 N1 C2 107.6(3) . . ?
C1 N1 Li1 107.6(2) . . ?
C3 N1 Li1 106.3(2) . . ?
C2 N1 Li1 114.6(2) . . ?
C4 N2 C9 109.5(3) . . ?
C4 N2 C5 111.6(3) . . ?
C9 N2 C5 109.8(3) . . ?
C4 N2 Li1 105.0(2) . . ?
C9 N2 Li1 118.6(2) . . ?
C5 N2 Li1 101.9(2) . . ?
C8 N3 C7 108.4(3) . . ?
C8 N3 C6 110.9(3) . . ?
C7 N3 C6 108.4(3) . . ?
C8 N3 Li1 112.3(2) . . ?
C7 N3 Li1 112.9(2) . . ?
C6 N3 Li1 103.8(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 113.8(3) . . ?
N1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 N2 114.8(3) . . ?
C3 C4 H4A 108.6 . . ?
N2 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
N2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 C6 112.4(3) . . ?
N2 C5 H5A 109.1 . . ?
C6 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
C6 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 N3 111.8(3) . . ?
C5 C6 H6A 109.3 . . ?
N3 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
N3 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Mg1 112.5(2) . . ?
C11 C10 H10A 103.3(18) . . ?
Mg1 C10 H10A 107.6(19) . . ?
C11 C10 H10B 105.8(18) . . ?
Mg1 C10 H10B 114.9(19) . . ?
H10A C10 H10B 112(3) . . ?
C10 C11 C12A 127.5(6) . . ?
C10 C11 C12 110.3(4) . . ?
C12A C11 C12 17.6(7) . . ?
C10 C11 H11A 109.6 . . ?
C12A C11 H11A 103.1 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12A C11 H11B 97.3 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 108.8(6) . . ?
C13 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C15 C14 Mg1 114.21(17) . 3_666 ?
C15 C14 Mg1 116.73(17) . . ?
Mg1 C14 Mg1 74.16(9) 3_666 . ?
C15 C14 H14B 105.6(18) . . ?
Mg1 C14 H14B 139.1(18) 3_666 . ?
Mg1 C14 H14B 80.1(18) . . ?
C14 C15 C16 117.0(2) . . ?
C14 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15B 108.0 . . ?
C16 C15 H15B 108.0 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C15 113.5(2) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 116.4(2) . . ?
C19 C18 H18A 108.2 . . ?
C20 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C20 C18 H18B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C18 C19 C21 114.7(3) . . ?
C18 C19 H19A 108.6 . . ?
C21 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
C21 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C18 C20 Mg1 123.63(19) . . ?
C18 C20 Li1 99.3(2) . . ?
Mg1 C20 Li1 83.31(15) . . ?
C18 C20 H20A 105.5(15) . . ?
Mg1 C20 H20A 127.8(15) . . ?
Li1 C20 H20A 71.7(15) . . ?
C18 C20 H20B 105.2(19) . . ?
Mg1 C20 H20B 81.9(19) . . ?
Li1 C20 H20B 155.5(19) . . ?
H20A C20 H20B 103(2) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C13A C12A C11 107.0(8) . . ?
C13A C12A H12C 110.3 . . ?
C11 C12A H12C 110.3 . . ?
C13A C12A H12D 110.3 . . ?
C11 C12A H12D 110.3 . . ?
H12C C12A H12D 108.6 . . ?

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
N3 Li1 Mg1 C10 54.1(2) . . . . ?
N1 Li1 Mg1 C10 -77.62(19) . . . . ?
C20 Li1 Mg1 C10 168.82(17) . . . . ?
N2 Li1 Mg1 C10 -179.5(5) . . . . ?
N3 Li1 Mg1 C20 -114.7(2) . . . . ?
N1 Li1 Mg1 C20 113.6(2) . . . . ?
N2 Li1 Mg1 C20 11.7(4) . . . . ?
N3 Li1 Mg1 C14 -44.3(3) . . . 3_666 ?
N1 Li1 Mg1 C14 -176.09(14) . . . 3_666 ?
C20 Li1 Mg1 C14 70.3(2) . . . 3_666 ?
N2 Li1 Mg1 C14 82.0(5) . . . 3_666 ?
N3 Li1 Mg1 C14 158.67(17) . . . . ?
N1 Li1 Mg1 C14 26.9(2) . . . . ?
C20 Li1 Mg1 C14 -86.65(16) . . . . ?
N2 Li1 Mg1 C14 -74.9(5) . . . . ?
N3 Li1 Mg1 Mg1 -148.7(2) . . . 3_666 ?
N1 Li1 Mg1 Mg1 79.6(4) . . . 3_666 ?
C20 Li1 Mg1 Mg1 -34.0(4) . . . 3_666 ?
N2 Li1 Mg1 Mg1 -22.3(8) . . . 3_666 ?
N3 Li1 N1 C1 -179.6(3) . . . . ?
C20 Li1 N1 C1 -2.5(3) . . . . ?
N2 Li1 N1 C1 103.4(2) . . . . ?
Mg1 Li1 N1 C1 -52.4(3) . . . . ?
N3 Li1 N1 C3 59.0(3) . . . . ?
C20 Li1 N1 C3 -124.0(3) . . . . ?
N2 Li1 N1 C3 -18.0(3) . . . . ?
Mg1 Li1 N1 C3 -173.8(2) . . . . ?
N3 Li1 N1 C2 -59.7(3) . . . . ?
C20 Li1 N1 C2 117.4(3) . . . . ?
N2 Li1 N1 C2 -136.7(3) . . . . ?
Mg1 Li1 N1 C2 67.5(3) . . . . ?
N3 Li1 N2 C4 -127.7(3) . . . . ?
N1 Li1 N2 C4 -5.9(3) . . . . ?
C20 Li1 N2 C4 110.1(3) . . . . ?
Mg1 Li1 N2 C4 100.9(5) . . . . ?
N3 Li1 N2 C9 109.5(3) . . . . ?
N1 Li1 N2 C9 -128.7(3) . . . . ?
C20 Li1 N2 C9 -12.7(3) . . . . ?
Mg1 Li1 N2 C9 -21.8(6) . . . . ?
N3 Li1 N2 C5 -11.2(2) . . . . ?
N1 Li1 N2 C5 110.6(2) . . . . ?
C20 Li1 N2 C5 -133.4(3) . . . . ?
Mg1 Li1 N2 C5 -142.5(5) . . . . ?
N1 Li1 N3 C8 26.8(3) . . . . ?
C20 Li1 N3 C8 -150.1(3) . . . . ?
N2 Li1 N3 C8 102.7(2) . . . . ?
Mg1 Li1 N3 C8 -96.9(3) . . . . ?
N1 Li1 N3 C7 149.8(3) . . . . ?
C20 Li1 N3 C7 -27.1(4) . . . . ?
N2 Li1 N3 C7 -134.4(2) . . . . ?
Mg1 Li1 N3 C7 26.1(3) . . . . ?
N1 Li1 N3 C6 -93.1(3) . . . . ?
C20 Li1 N3 C6 90.1(3) . . . . ?
N2 Li1 N3 C6 -17.2(2) . . . . ?
Mg1 Li1 N3 C6 143.2(2) . . . . ?
C1 N1 C3 C4 -76.5(4) . . . . ?
C2 N1 C3 C4 164.5(3) . . . . ?
Li1 N1 C3 C4 41.3(4) . . . . ?
N1 C3 C4 N2 -51.4(5) . . . . ?
C9 N2 C4 C3 158.9(3) . . . . ?
C5 N2 C4 C3 -79.2(4) . . . . ?
Li1 N2 C4 C3 30.5(4) . . . . ?
C4 N2 C5 C6 151.1(3) . . . . ?
C9 N2 C5 C6 -87.1(3) . . . . ?
Li1 N2 C5 C6 39.5(3) . . . . ?
N2 C5 C6 N3 -61.8(4) . . . . ?
C8 N3 C6 C5 -75.7(4) . . . . ?
C7 N3 C6 C5 165.4(3) . . . . ?
Li1 N3 C6 C5 45.1(3) . . . . ?
C20 Mg1 C10 C11 152.9(2) . . . . ?
C14 Mg1 C10 C11 -85.9(2) 3_666 . . . ?
C14 Mg1 C10 C11 29.0(3) . . . . ?
Mg1 Mg1 C10 C11 -29.1(3) 3_666 . . . ?
Li1 Mg1 C10 C11 143.1(3) . . . . ?
Mg1 C10 C11 C12A 174.8(7) . . . . ?
Mg1 C10 C11 C12 170.3(5) . . . . ?
C10 C11 C12 C13 171.9(5) . . . . ?
C12A C11 C12 C13 4(2) . . . . ?
C10 Mg1 C14 C15 134.54(19) . . . . ?
C20 Mg1 C14 C15 2.0(2) . . . . ?
C14 Mg1 C14 C15 -109.5(2) 3_666 . . . ?
Mg1 Mg1 C14 C15 -109.5(2) 3_666 . . . ?
Li1 Mg1 C14 C15 53.3(2) . . . . ?
C10 Mg1 C14 Mg1 -115.92(11) . . . 3_666 ?
C20 Mg1 C14 Mg1 111.53(10) . . . 3_666 ?
C14 Mg1 C14 Mg1 0.0 3_666 . . 3_666 ?
Li1 Mg1 C14 Mg1 162.80(12) . . . 3_666 ?
Mg1 C14 C15 C16 134.3(2) 3_666 . . . ?
Mg1 C14 C15 C16 -142.0(2) . . . . ?
C14 C15 C16 C17 -67.1(3) . . . . ?
C20 C18 C19 C21 169.0(3) . . . . ?
C19 C18 C20 Mg1 142.1(2) . . . . ?
C19 C18 C20 Li1 -129.8(2) . . . . ?
C10 Mg1 C20 C18 84.1(3) . . . . ?
C14 Mg1 C20 C18 -38.0(2) 3_666 . . . ?
C14 Mg1 C20 C18 -149.8(2) . . . . ?
Mg1 Mg1 C20 C18 -94.0(2) 3_666 . . . ?
Li1 Mg1 C20 C18 96.7(3) . . . . ?
C10 Mg1 C20 Li1 -12.5(2) . . . . ?
C14 Mg1 C20 Li1 -134.66(15) 3_666 . . . ?
C14 Mg1 C20 Li1 113.56(15) . . . . ?
Mg1 Mg1 C20 Li1 169.35(13) 3_666 . . . ?
N3 Li1 C20 C18 -31.7(3) . . . . ?
N1 Li1 C20 C18 151.4(2) . . . . ?
N2 Li1 C20 C18 62.0(3) . . . . ?
Mg1 Li1 C20 C18 -123.1(2) . . . . ?
N3 Li1 C20 Mg1 91.4(2) . . . . ?
N1 Li1 C20 Mg1 -85.5(2) . . . . ?
N2 Li1 C20 Mg1 -174.94(19) . . . . ?
C10 C11 C12A C13A 64.7(12) . . . . ?
C12 C11 C12A C13A 79(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.052
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_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_sz07c(TWIN)
_database_code_depnum_ccdc_archive 'CCDC 1046065'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H98 Li2 Mg2 N4'
_chemical_formula_sum            'C44 H98 Li2 Mg2 N4'
_chemical_formula_weight         745.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.9060(12)
_cell_length_b                   14.5510(13)
_cell_length_c                   17.7804(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.405(11)
_cell_angle_gamma                90.00
_cell_volume                     2546.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3454
_cell_measurement_theta_min      3.0231
_cell_measurement_theta_max      28.7658

_exptl_crystal_description       needles
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
The reflection data was processed as twinned by a
180 degree rotation
about 0 0 1 to give an hklf5 formatted file.
Refinement of a batch parameter gave a 0.444:0.566 ratio.

;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7794
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7794
_reflns_number_gt                4128
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          Twin

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0986P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(6)
_refine_ls_number_reflns         7794
_refine_ls_number_parameters     484
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1895
_refine_ls_wR_factor_gt          0.1625
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.3535(3) 0.93989(16) 0.68035(12) 0.0409(6) Uani 1 1 d . . .
Mg2 Mg 0.1766(3) 0.92831(17) 0.78968(12) 0.0432(7) Uani 1 1 d . . .
Li1 Li 0.4518(14) 0.9498(10) 0.5527(7) 0.048(4) Uani 1 1 d . . .
Li2 Li 0.0492(14) 0.9341(11) 0.9084(7) 0.052(3) Uani 1 1 d U . .
N1 N 0.3557(8) 0.9105(4) 0.4508(3) 0.0494(19) Uani 1 1 d . . .
N2 N 0.6169(8) 0.9817(5) 0.4904(4) 0.053(2) Uani 1 1 d . . .
N3 N -0.1168(7) 0.8921(5) 0.9608(4) 0.0553(18) Uani 1 1 d U . .
N4 N 0.1369(8) 0.9747(5) 1.0156(4) 0.0548(19) Uani 1 1 d U . .
C1 C 0.4750(11) 0.9427(9) 0.2525(5) 0.081(3) Uani 1 1 d . . .
H1A H 0.4514 0.9110 0.2035 0.097 Uiso 1 1 calc R . .
H1B H 0.4495 1.0082 0.2461 0.097 Uiso 1 1 calc R . .
C2 C 0.6242(13) 0.9343(10) 0.2766(4) 0.088(3) Uani 1 1 d . . .
H2A H 0.6755 0.9635 0.2382 0.106 Uiso 1 1 calc R . .
H2B H 0.6498 0.8686 0.2801 0.106 Uiso 1 1 calc R . .
C3 C 0.6609(10) 0.9805(7) 0.3530(5) 0.079(3) Uani 1 1 d . . .
H3A H 0.6433 1.0473 0.3480 0.095 Uiso 1 1 calc R . .
H3B H 0.7591 0.9719 0.3690 0.095 Uiso 1 1 calc R . .
C4 C 0.5787(10) 0.9407(6) 0.4141(3) 0.054(2) Uani 1 1 d . . .
H4 H 0.6014 0.8738 0.4184 0.065 Uiso 1 1 calc R . .
C5 C 0.4298(9) 0.9469(6) 0.3922(4) 0.049(2) Uani 1 1 d . . .
H5 H 0.4058 1.0134 0.3857 0.059 Uiso 1 1 calc R . .
C6 C 0.3982(10) 0.8991(6) 0.3131(4) 0.064(3) Uani 1 1 d . . .
H6A H 0.4228 0.8333 0.3180 0.077 Uiso 1 1 calc R . .
H6B H 0.2994 0.9030 0.2970 0.077 Uiso 1 1 calc R . .
C7 C 0.6233(9) 1.0815(5) 0.4889(5) 0.052(2) Uani 1 1 d . . .
H7A H 0.5462 1.1055 0.4553 0.077 Uiso 1 1 calc R . .
H7B H 0.7084 1.1008 0.4704 0.077 Uiso 1 1 calc R . .
H7C H 0.6197 1.1055 0.5402 0.077 Uiso 1 1 calc R . .
C8 C 0.7444(9) 0.9468(7) 0.5268(5) 0.065(2) Uani 1 1 d . . .
H8A H 0.8188 0.9677 0.4991 0.097 Uiso 1 1 calc R . .
H8B H 0.7420 0.8794 0.5271 0.097 Uiso 1 1 calc R . .
H8C H 0.7588 0.9695 0.5790 0.097 Uiso 1 1 calc R . .
C9 C 0.3508(11) 0.8078(6) 0.4530(5) 0.068(3) Uani 1 1 d . . .
H9A H 0.4426 0.7831 0.4517 0.101 Uiso 1 1 calc R . .
H9B H 0.2915 0.7852 0.4091 0.101 Uiso 1 1 calc R . .
H9C H 0.3153 0.7879 0.4996 0.101 Uiso 1 1 calc R . .
C10 C 0.2159(9) 0.9478(8) 0.4427(4) 0.062(3) Uani 1 1 d . . .
H10A H 0.1687 0.9291 0.3937 0.093 Uiso 1 1 calc R . .
H10B H 0.2195 1.0150 0.4454 0.093 Uiso 1 1 calc R . .
H10C H 0.1669 0.9240 0.4835 0.093 Uiso 1 1 calc R . .
C11 C 0.4895(9) 0.8340(5) 0.6420(4) 0.045(2) Uani 1 1 d . . .
H11A H 0.4337 0.7811 0.6220 0.054 Uiso 1 1 calc R . .
H11B H 0.5349 0.8595 0.5997 0.054 Uiso 1 1 calc R . .
C12 C 0.5923(11) 0.8012(7) 0.6995(5) 0.070(3) Uani 1 1 d . . .
H12A H 0.5499 0.7952 0.7471 0.084 Uiso 1 1 calc R . .
H12B H 0.6628 0.8494 0.7079 0.084 Uiso 1 1 calc R . .
C13 C 0.6633(12) 0.7117(7) 0.6868(6) 0.079(3) Uani 1 1 d . . .
H13A H 0.5921 0.6642 0.6767 0.095 Uiso 1 1 calc R . .
H13B H 0.7074 0.7186 0.6398 0.095 Uiso 1 1 calc R . .
C14 C 0.7665(12) 0.6745(8) 0.7454(6) 0.102(4) Uani 1 1 d . . .
H14A H 0.7292 0.6725 0.7941 0.153 Uiso 1 1 calc R . .
H14B H 0.8472 0.7140 0.7496 0.153 Uiso 1 1 calc R . .
H14C H 0.7917 0.6122 0.7312 0.153 Uiso 1 1 calc R . .
C15 C 0.3504(9) 1.0656(5) 0.6104(4) 0.045(2) Uani 1 1 d . . .
H15A H 0.4266 1.1069 0.6284 0.054 Uiso 1 1 calc R . .
H15B H 0.3562 1.0502 0.5566 0.054 Uiso 1 1 calc R . .
C16 C 0.2133(9) 1.1100(5) 0.6207(4) 0.0398(19) Uani 1 1 d . . .
H16A H 0.1412 1.0751 0.5899 0.048 Uiso 1 1 calc R . .
H16B H 0.1973 1.1029 0.6744 0.048 Uiso 1 1 calc R . .
C17 C 0.1969(11) 1.2102(6) 0.6001(5) 0.060(2) Uani 1 1 d . . .
H17A H 0.2722 1.2447 0.6286 0.072 Uiso 1 1 calc R . .
H17B H 0.2069 1.2169 0.5456 0.072 Uiso 1 1 calc R . .
C18 C 0.0696(12) 1.2529(7) 0.6144(7) 0.086(4) Uani 1 1 d . . .
H18A H 0.0572 1.2462 0.6681 0.128 Uiso 1 1 calc R . .
H18B H -0.0058 1.2229 0.5834 0.128 Uiso 1 1 calc R . .
H18C H 0.0716 1.3183 0.6015 0.128 Uiso 1 1 calc R . .
C19 C 0.3981(9) 0.9857(4) 0.8034(4) 0.042(2) Uani 1 1 d . . .
H19A H 0.3285 0.9582 0.8324 0.051 Uiso 1 1 calc R . .
H19B H 0.4870 0.9596 0.8238 0.051 Uiso 1 1 calc R . .
C20 C 0.4018(9) 1.0903(6) 0.8189(5) 0.058(3) Uani 1 1 d . . .
H20A H 0.4208 1.1225 0.7721 0.070 Uiso 1 1 calc R . .
H20B H 0.3108 1.1101 0.8306 0.070 Uiso 1 1 calc R . .
C21 C 0.5027(10) 1.1194(6) 0.8809(6) 0.063(3) Uani 1 1 d . . .
H21A H 0.5913 1.0919 0.8728 0.076 Uiso 1 1 calc R . .
H21B H 0.4762 1.0940 0.9288 0.076 Uiso 1 1 calc R . .
C22 C 0.5216(16) 1.2217(8) 0.8904(8) 0.126(5) Uani 1 1 d . . .
H22A H 0.4327 1.2519 0.8849 0.189 Uiso 1 1 calc R . .
H22B H 0.5759 1.2450 0.8517 0.189 Uiso 1 1 calc R . .
H22C H 0.5685 1.2347 0.9408 0.189 Uiso 1 1 calc R . .
C23 C 0.1369(9) 0.8772(5) 0.6687(4) 0.044(2) Uani 1 1 d . . .
H23A H 0.0529 0.9069 0.6448 0.053 Uiso 1 1 calc R . .
H23B H 0.2125 0.8980 0.6409 0.053 Uiso 1 1 calc R . .
C24 C 0.1219(10) 0.7754(6) 0.6586(5) 0.060(3) Uani 1 1 d . . .
H24A H 0.2104 0.7498 0.6480 0.072 Uiso 1 1 calc R . .
H24B H 0.1001 0.7484 0.7070 0.072 Uiso 1 1 calc R . .
C25 C 0.0193(14) 0.7461(8) 0.5991(6) 0.101(4) Uani 1 1 d . . .
H25A H 0.0423 0.7711 0.5503 0.121 Uiso 1 1 calc R . .
H25B H -0.0691 0.7728 0.6087 0.121 Uiso 1 1 calc R . .
C26 C 0.0037(16) 0.6422(10) 0.5918(7) 0.120(6) Uani 1 1 d . . .
H26A H -0.0099 0.6159 0.6412 0.180 Uiso 1 1 calc R . .
H26B H 0.0859 0.6160 0.5744 0.180 Uiso 1 1 calc R . .
H26C H -0.0749 0.6278 0.5552 0.180 Uiso 1 1 calc R . .
C27 C 0.0362(9) 1.0393(6) 0.8165(4) 0.053(2) Uani 1 1 d . . .
H27A H 0.0140 1.0313 0.8691 0.063 Uiso 1 1 calc R . .
H27B H 0.0823 1.0993 0.8136 0.063 Uiso 1 1 calc R . .
C28 C -0.0900(11) 1.0401(7) 0.7651(6) 0.077(3) Uani 1 1 d . . .
H28A H -0.1463 0.9870 0.7770 0.093 Uiso 1 1 calc R . .
H28B H -0.0676 1.0323 0.7126 0.093 Uiso 1 1 calc R . .
C29 C -0.1747(14) 1.1299(10) 0.7696(6) 0.107(5) Uani 1 1 d . . .
H29A H -0.2010 1.1373 0.8214 0.129 Uiso 1 1 calc R . .
H29B H -0.1193 1.1837 0.7582 0.129 Uiso 1 1 calc R . .
C30 C -0.2911(17) 1.1250(10) 0.7175(7) 0.122(5) Uani 1 1 d . . .
H30A H -0.3453 1.0715 0.7289 0.184 Uiso 1 1 calc R . .
H30B H -0.2644 1.1190 0.6663 0.184 Uiso 1 1 calc R . .
H30C H -0.3450 1.1810 0.7207 0.184 Uiso 1 1 calc R . .
C31 C 0.1600(9) 0.8051(5) 0.8632(4) 0.044(2) Uani 1 1 d . . .
H31A H 0.1425 0.8240 0.9147 0.052 Uiso 1 1 calc R . .
H31B H 0.0849 0.7648 0.8417 0.052 Uiso 1 1 calc R . .
C32 C 0.2927(8) 0.7559(5) 0.8658(4) 0.038(2) Uani 1 1 d . . .
H32A H 0.3605 0.7899 0.9002 0.046 Uiso 1 1 calc R . .
H32B H 0.3230 0.7579 0.8146 0.046 Uiso 1 1 calc R . .
C33 C 0.2925(10) 0.6555(5) 0.8916(5) 0.060(3) Uani 1 1 d . . .
H34A H 0.2293 0.6197 0.8558 0.072 Uiso 1 1 calc R . .
H34B H 0.2598 0.6521 0.9421 0.072 Uiso 1 1 calc R . .
C34 C 0.4353(12) 0.6135(6) 0.8954(6) 0.081(4) Uani 1 1 d . . .
H35A H 0.4925 0.6389 0.9390 0.122 Uiso 1 1 calc R . .
H35B H 0.4753 0.6282 0.8489 0.122 Uiso 1 1 calc R . .
H35C H 0.4292 0.5467 0.9008 0.122 Uiso 1 1 calc R . .
C36 C -0.0597(9) 0.8723(6) 1.0371(5) 0.057(2) Uani 1 1 d U . .
H91 H -0.0030 0.8158 1.0345 0.069 Uiso 1 1 calc R . .
C37 C -0.1673(11) 0.8500(8) 1.0911(5) 0.084(3) Uani 1 1 d . . .
H92A H -0.2282 0.9036 1.0935 0.101 Uiso 1 1 calc R . .
H92B H -0.2231 0.7974 1.0705 0.101 Uiso 1 1 calc R . .
C38 C -0.1043(12) 0.8272(9) 1.1690(6) 0.087(4) Uani 1 1 d . . .
H94A H -0.0475 0.7714 1.1673 0.104 Uiso 1 1 calc R . .
H94B H -0.1766 0.8140 1.2017 0.104 Uiso 1 1 calc R . .
C39 C -0.0154(10) 0.9082(8) 1.2031(5) 0.078(3) Uani 1 1 d . . .
H93A H -0.0723 0.9633 1.2084 0.093 Uiso 1 1 calc R . .
H93B H 0.0298 0.8914 1.2537 0.093 Uiso 1 1 calc R . .
C40 C 0.0889(10) 0.9276(8) 1.1498(4) 0.073(3) Uani 1 1 d . . .
H90A H 0.1450 0.9803 1.1700 0.088 Uiso 1 1 calc R . .
H90B H 0.1496 0.8736 1.1497 0.088 Uiso 1 1 calc R . .
C41 C 0.0359(9) 0.9484(6) 1.0712(4) 0.056(2) Uani 1 1 d U . .
H95 H -0.0232 1.0037 1.0742 0.067 Uiso 1 1 calc R . .
C42 C -0.1804(11) 0.8118(6) 0.9216(6) 0.078(3) Uani 1 1 d . . .
H89A H -0.2609 0.7939 0.9455 0.117 Uiso 1 1 calc R . .
H89B H -0.1156 0.7607 0.9246 0.117 Uiso 1 1 calc R . .
H89C H -0.2073 0.8273 0.8683 0.117 Uiso 1 1 calc R . .
C43 C -0.2172(10) 0.9660(6) 0.9536(5) 0.065(3) Uani 1 1 d . . .
H88A H -0.1762 1.0224 0.9758 0.097 Uiso 1 1 calc R . .
H88B H -0.2950 0.9487 0.9802 0.097 Uiso 1 1 calc R . .
H88C H -0.2480 0.9764 0.9000 0.097 Uiso 1 1 calc R . .
C44 C 0.2649(8) 0.9224(7) 1.0297(5) 0.065(3) Uani 1 1 d . . .
H96A H 0.3187 0.9466 1.0750 0.098 Uiso 1 1 calc R . .
H96B H 0.3165 0.9285 0.9861 0.098 Uiso 1 1 calc R . .
H96C H 0.2444 0.8574 1.0374 0.098 Uiso 1 1 calc R . .
C45 C 0.1699(13) 1.0729(6) 1.0201(6) 0.085(3) Uani 1 1 d . . .
H97A H 0.2126 1.0875 1.0711 0.127 Uiso 1 1 calc R . .
H97B H 0.0865 1.1090 1.0093 0.127 Uiso 1 1 calc R . .
H97C H 0.2327 1.0878 0.9831 0.127 Uiso 1 1 calc R . .


_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
Mg1 C11 2.204(7) . ?
Mg1 C15 2.210(7) . ?
Mg1 C19 2.282(8) . ?
Mg1 Li1 2.572(11) . ?
Mg1 Mg2 2.764(3) . ?
Mg2 C27 2.218(8) . ?
Mg2 C31 2.236(7) . ?
Mg2 C23 2.269(7) . ?
Mg2 Li2 2.578(12) . ?
Li1 N1 2.032(15) . ?
Li1 N2 2.126(13) . ?
Li2 N3 2.071(13) . ?
Li2 N4 2.090(15) . ?
Li2 C36 2.785(14) . ?
N1 C5 1.442(9) . ?
N1 C10 1.479(11) . ?
N1 C9 1.495(10) . ?
N2 C8 1.446(11) . ?
N2 C7 1.453(9) . ?
N2 C4 1.492(10) . ?
N3 C36 1.439(11) . ?
N3 C43 1.461(10) . ?
N3 C42 1.466(11) . ?
N4 C45 1.466(11) . ?
N4 C44 1.476(11) . ?
N4 C41 1.531(10) . ?
C1 C2 1.497(13) . ?
C1 C6 1.524(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.524(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.541(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.485(12) . ?
C4 H4 1.0000 . ?
C5 C6 1.569(11) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.441(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.509(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.478(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.534(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.507(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.453(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.548(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.466(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.498(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.447(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.464(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.560(16) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.399(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.492(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.531(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(14) . ?
C33 H34A 0.9900 . ?
C33 H34B 0.9900 . ?
C34 H35A 0.9800 . ?
C34 H35B 0.9800 . ?
C34 H35C 0.9800 . ?
C36 C41 1.537(13) . ?
C36 C37 1.546(12) . ?
C36 H91 1.0000 . ?
C37 C38 1.493(15) . ?
C37 H92A 0.9900 . ?
C37 H92B 0.9900 . ?
C38 C39 1.554(15) . ?
C38 H94A 0.9900 . ?
C38 H94B 0.9900 . ?
C39 C40 1.504(12) . ?
C39 H93A 0.9900 . ?
C39 H93B 0.9900 . ?
C40 C41 1.469(11) . ?
C40 H90A 0.9900 . ?
C40 H90B 0.9900 . ?
C41 H95 1.0000 . ?
C42 H89A 0.9800 . ?
C42 H89B 0.9800 . ?
C42 H89C 0.9800 . ?
C43 H88A 0.9800 . ?
C43 H88B 0.9800 . ?
C43 H88C 0.9800 . ?
C44 H96A 0.9800 . ?
C44 H96B 0.9800 . ?
C44 H96C 0.9800 . ?
C45 H97A 0.9800 . ?
C45 H97B 0.9800 . ?
C45 H97C 0.9800 . ?

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
C11 Mg1 C15 112.0(3) . . ?
C11 Mg1 C19 116.2(3) . . ?
C15 Mg1 C19 106.7(3) . . ?
C11 Mg1 Li1 57.4(4) . . ?
C15 Mg1 Li1 55.9(4) . . ?
C19 Mg1 Li1 141.1(4) . . ?
C11 Mg1 Mg2 129.2(2) . . ?
C15 Mg1 Mg2 118.4(2) . . ?
C19 Mg1 Mg2 54.1(2) . . ?
Li1 Mg1 Mg2 163.0(3) . . ?
C27 Mg2 C31 111.7(3) . . ?
C27 Mg2 C23 113.3(3) . . ?
C31 Mg2 C23 106.0(3) . . ?
C27 Mg2 Li2 54.8(4) . . ?
C31 Mg2 Li2 58.2(4) . . ?
C23 Mg2 Li2 137.6(4) . . ?
C27 Mg2 Mg1 124.7(2) . . ?
C31 Mg2 Mg1 123.6(2) . . ?
C23 Mg2 Mg1 53.8(2) . . ?
Li2 Mg2 Mg1 168.6(3) . . ?
N1 Li1 N2 84.8(5) . . ?
N1 Li1 Mg1 125.8(6) . . ?
N2 Li1 Mg1 149.4(7) . . ?
N3 Li2 N4 86.7(5) . . ?
N3 Li2 Mg2 147.6(7) . . ?
N4 Li2 Mg2 124.3(6) . . ?
N3 Li2 C36 30.1(3) . . ?
N4 Li2 C36 60.1(4) . . ?
Mg2 Li2 C36 158.7(7) . . ?
C5 N1 C10 109.9(7) . . ?
C5 N1 C9 114.0(7) . . ?
C10 N1 C9 109.7(8) . . ?
C5 N1 Li1 108.3(6) . . ?
C10 N1 Li1 108.9(6) . . ?
C9 N1 Li1 105.7(6) . . ?
C8 N2 C7 108.8(8) . . ?
C8 N2 C4 112.8(7) . . ?
C7 N2 C4 113.0(7) . . ?
C8 N2 Li1 111.9(6) . . ?
C7 N2 Li1 105.4(6) . . ?
C4 N2 Li1 104.7(7) . . ?
C36 N3 C43 115.0(7) . . ?
C36 N3 C42 113.1(7) . . ?
C43 N3 C42 107.0(8) . . ?
C36 N3 Li2 103.6(7) . . ?
C43 N3 Li2 108.1(6) . . ?
C42 N3 Li2 110.0(7) . . ?
C45 N4 C44 108.1(8) . . ?
C45 N4 C41 111.5(7) . . ?
C44 N4 C41 111.9(6) . . ?
C45 N4 Li2 113.2(7) . . ?
C44 N4 Li2 105.7(7) . . ?
C41 N4 Li2 106.4(6) . . ?
C2 C1 C6 108.6(8) . . ?
C2 C1 H1A 110.0 . . ?
C6 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C6 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 C3 110.4(9) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 111.7(9) . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 N2 111.0(7) . . ?
C5 C4 C3 112.4(7) . . ?
N2 C4 C3 112.9(8) . . ?
C5 C4 H4 106.7 . . ?
N2 C4 H4 106.7 . . ?
C3 C4 H4 106.7 . . ?
N1 C5 C4 111.1(6) . . ?
N1 C5 C6 114.7(7) . . ?
C4 C5 C6 107.5(7) . . ?
N1 C5 H5 107.8 . . ?
C4 C5 H5 107.8 . . ?
C6 C5 H5 107.8 . . ?
C1 C6 C5 112.6(8) . . ?
C1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Mg1 114.8(6) . . ?
C12 C11 H11A 108.6 . . ?
Mg1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
Mg1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 119.0(8) . . ?
C11 C12 H12A 107.6 . . ?
C13 C12 H12A 107.6 . . ?
C11 C12 H12B 107.6 . . ?
C13 C12 H12B 107.6 . . ?
H12A C12 H12B 107.0 . . ?
C14 C13 C12 120.6(9) . . ?
C14 C13 H13A 107.2 . . ?
C12 C13 H13A 107.2 . . ?
C14 C13 H13B 107.2 . . ?
C12 C13 H13B 107.2 . . ?
H13A C13 H13B 106.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Mg1 103.8(5) . . ?
C16 C15 H15A 111.0 . . ?
Mg1 C15 H15A 111.0 . . ?
C16 C15 H15B 111.0 . . ?
Mg1 C15 H15B 111.0 . . ?
H15A C15 H15B 109.0 . . ?
C17 C16 C15 116.8(7) . . ?
C17 C16 H16A 108.1 . . ?
C15 C16 H16A 108.1 . . ?
C17 C16 H16B 108.1 . . ?
C15 C16 H16B 108.1 . . ?
H16A C16 H16B 107.3 . . ?
C18 C17 C16 116.3(8) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Mg1 117.1(5) . . ?
C20 C19 H19A 108.0 . . ?
Mg1 C19 H19A 108.0 . . ?
C20 C19 H19B 108.0 . . ?
Mg1 C19 H19B 108.0 . . ?
H19A C19 H19B 107.3 . . ?
C21 C20 C19 114.8(8) . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
C20 C21 C22 115.8(10) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Mg2 116.2(5) . . ?
C24 C23 H23A 108.2 . . ?
Mg2 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
Mg2 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C25 C24 C23 115.5(9) . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C24 C25 C26 114.2(12) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 Mg2 112.5(6) . . ?
C28 C27 H27A 109.1 . . ?
Mg2 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
Mg2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 C29 113.6(10) . . ?
C27 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C27 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C28 109.3(11) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Mg2 106.3(5) . . ?
C32 C31 H31A 110.5 . . ?
Mg2 C31 H31A 110.5 . . ?
C32 C31 H31B 110.5 . . ?
Mg2 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 115.9(7) . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
C33 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 111.2(8) . . ?
C32 C33 H34A 109.4 . . ?
C34 C33 H34A 109.4 . . ?
C32 C33 H34B 109.4 . . ?
C34 C33 H34B 109.4 . . ?
H34A C33 H34B 108.0 . . ?
C33 C34 H35A 109.5 . . ?
C33 C34 H35B 109.5 . . ?
H35A C34 H35B 109.5 . . ?
C33 C34 H35C 109.5 . . ?
H35A C34 H35C 109.5 . . ?
H35B C34 H35C 109.5 . . ?
N3 C36 C41 112.8(7) . . ?
N3 C36 C37 113.7(8) . . ?
C41 C36 C37 110.1(8) . . ?
N3 C36 Li2 46.3(5) . . ?
C41 C36 Li2 79.2(5) . . ?
C37 C36 Li2 159.2(7) . . ?
N3 C36 H91 106.6 . . ?
C41 C36 H91 106.6 . . ?
C37 C36 H91 106.6 . . ?
Li2 C36 H91 87.6 . . ?
C38 C37 C36 112.2(9) . . ?
C38 C37 H92A 109.2 . . ?
C36 C37 H92A 109.2 . . ?
C38 C37 H92B 109.2 . . ?
C36 C37 H92B 109.2 . . ?
H92A C37 H92B 107.9 . . ?
C37 C38 C39 110.7(9) . . ?
C37 C38 H94A 109.5 . . ?
C39 C38 H94A 109.5 . . ?
C37 C38 H94B 109.5 . . ?
C39 C38 H94B 109.5 . . ?
H94A C38 H94B 108.1 . . ?
C40 C39 C38 107.2(8) . . ?
C40 C39 H93A 110.3 . . ?
C38 C39 H93A 110.3 . . ?
C40 C39 H93B 110.3 . . ?
C38 C39 H93B 110.3 . . ?
H93A C39 H93B 108.5 . . ?
C41 C40 C39 116.2(8) . . ?
C41 C40 H90A 108.2 . . ?
C39 C40 H90A 108.2 . . ?
C41 C40 H90B 108.2 . . ?
C39 C40 H90B 108.2 . . ?
H90A C40 H90B 107.4 . . ?
C40 C41 N4 118.4(8) . . ?
C40 C41 C36 111.5(8) . . ?
N4 C41 C36 110.1(6) . . ?
C40 C41 H95 105.2 . . ?
N4 C41 H95 105.2 . . ?
C36 C41 H95 105.2 . . ?
N3 C42 H89A 109.5 . . ?
N3 C42 H89B 109.5 . . ?
H89A C42 H89B 109.5 . . ?
N3 C42 H89C 109.5 . . ?
H89A C42 H89C 109.5 . . ?
H89B C42 H89C 109.5 . . ?
N3 C43 H88A 109.5 . . ?
N3 C43 H88B 109.5 . . ?
H88A C43 H88B 109.5 . . ?
N3 C43 H88C 109.5 . . ?
H88A C43 H88C 109.5 . . ?
H88B C43 H88C 109.5 . . ?
N4 C44 H96A 109.5 . . ?
N4 C44 H96B 109.5 . . ?
H96A C44 H96B 109.5 . . ?
N4 C44 H96C 109.5 . . ?
H96A C44 H96C 109.5 . . ?
H96B C44 H96C 109.5 . . ?
N4 C45 H97A 109.5 . . ?
N4 C45 H97B 109.5 . . ?
H97A C45 H97B 109.5 . . ?
N4 C45 H97C 109.5 . . ?
H97A C45 H97C 109.5 . . ?
H97B C45 H97C 109.5 . . ?

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
C11 Mg1 Mg2 C27 -175.8(5) . . . . ?
C15 Mg1 Mg2 C27 -2.9(5) . . . . ?
C19 Mg1 Mg2 C27 87.7(4) . . . . ?
Li1 Mg1 Mg2 C27 -68.8(12) . . . . ?
C11 Mg1 Mg2 C31 5.0(5) . . . . ?
C15 Mg1 Mg2 C31 177.9(4) . . . . ?
C19 Mg1 Mg2 C31 -91.4(4) . . . . ?
Li1 Mg1 Mg2 C31 112.0(12) . . . . ?
C11 Mg1 Mg2 C23 -80.6(4) . . . . ?
C15 Mg1 Mg2 C23 92.3(4) . . . . ?
C19 Mg1 Mg2 C23 -177.1(4) . . . . ?
Li1 Mg1 Mg2 C23 26.4(12) . . . . ?
C11 Mg1 Mg2 Li2 100.5(19) . . . . ?
C15 Mg1 Mg2 Li2 -86.6(19) . . . . ?
C19 Mg1 Mg2 Li2 4.1(18) . . . . ?
Li1 Mg1 Mg2 Li2 -152(2) . . . . ?
C11 Mg1 Li1 N1 97.1(8) . . . . ?
C15 Mg1 Li1 N1 -97.1(9) . . . . ?
C19 Mg1 Li1 N1 -170.5(5) . . . . ?
Mg2 Mg1 Li1 N1 -21.4(18) . . . . ?
C11 Mg1 Li1 N2 -79.7(13) . . . . ?
C15 Mg1 Li1 N2 86.1(14) . . . . ?
C19 Mg1 Li1 N2 12.7(17) . . . . ?
Mg2 Mg1 Li1 N2 161.9(6) . . . . ?
C27 Mg2 Li2 N3 97.4(15) . . . . ?
C31 Mg2 Li2 N3 -68.2(14) . . . . ?
C23 Mg2 Li2 N3 10.3(18) . . . . ?
Mg1 Mg2 Li2 N3 -171.0(7) . . . . ?
C27 Mg2 Li2 N4 -101.1(9) . . . . ?
C31 Mg2 Li2 N4 93.3(9) . . . . ?
C23 Mg2 Li2 N4 171.9(6) . . . . ?
Mg1 Mg2 Li2 N4 -9(3) . . . . ?
C27 Mg2 Li2 C36 163.7(19) . . . . ?
C31 Mg2 Li2 C36 -1.9(15) . . . . ?
C23 Mg2 Li2 C36 76.7(19) . . . . ?
Mg1 Mg2 Li2 C36 -105(2) . . . . ?
N2 Li1 N1 C5 -15.3(7) . . . . ?
Mg1 Li1 N1 C5 166.4(7) . . . . ?
N2 Li1 N1 C10 -134.8(6) . . . . ?
Mg1 Li1 N1 C10 46.8(10) . . . . ?
N2 Li1 N1 C9 107.3(7) . . . . ?
Mg1 Li1 N1 C9 -71.0(9) . . . . ?
N1 Li1 N2 C8 -133.3(7) . . . . ?
Mg1 Li1 N2 C8 44.0(16) . . . . ?
N1 Li1 N2 C7 108.7(7) . . . . ?
Mg1 Li1 N2 C7 -74.0(14) . . . . ?
N1 Li1 N2 C4 -10.8(7) . . . . ?
Mg1 Li1 N2 C4 166.6(13) . . . . ?
N4 Li2 N3 C36 -26.4(7) . . . . ?
Mg2 Li2 N3 C36 138.5(13) . . . . ?
N4 Li2 N3 C43 96.0(7) . . . . ?
Mg2 Li2 N3 C43 -99.1(15) . . . . ?
C36 Li2 N3 C43 122.4(8) . . . . ?
N4 Li2 N3 C42 -147.5(7) . . . . ?
Mg2 Li2 N3 C42 17.3(17) . . . . ?
C36 Li2 N3 C42 -121.2(8) . . . . ?
N3 Li2 N4 C45 -120.7(8) . . . . ?
Mg2 Li2 N4 C45 69.0(11) . . . . ?
C36 Li2 N4 C45 -135.6(8) . . . . ?
N3 Li2 N4 C44 121.2(7) . . . . ?
Mg2 Li2 N4 C44 -49.1(10) . . . . ?
C36 Li2 N4 C44 106.2(6) . . . . ?
N3 Li2 N4 C41 2.0(7) . . . . ?
Mg2 Li2 N4 C41 -168.2(7) . . . . ?
C36 Li2 N4 C41 -12.9(5) . . . . ?
C6 C1 C2 C3 -58.0(13) . . . . ?
C1 C2 C3 C4 56.5(12) . . . . ?
C8 N2 C4 C5 156.9(7) . . . . ?
C7 N2 C4 C5 -79.2(9) . . . . ?
Li1 N2 C4 C5 35.0(8) . . . . ?
C8 N2 C4 C3 -75.9(9) . . . . ?
C7 N2 C4 C3 48.0(10) . . . . ?
Li1 N2 C4 C3 162.2(7) . . . . ?
C2 C3 C4 C5 -56.1(11) . . . . ?
C2 C3 C4 N2 177.5(8) . . . . ?
C10 N1 C5 C4 158.5(8) . . . . ?
C9 N1 C5 C4 -77.8(9) . . . . ?
Li1 N1 C5 C4 39.6(9) . . . . ?
C10 N1 C5 C6 -79.3(9) . . . . ?
C9 N1 C5 C6 44.4(10) . . . . ?
Li1 N1 C5 C6 161.8(8) . . . . ?
N2 C4 C5 N1 -51.6(9) . . . . ?
C3 C4 C5 N1 -179.2(7) . . . . ?
N2 C4 C5 C6 -177.9(7) . . . . ?
C3 C4 C5 C6 54.6(9) . . . . ?
C2 C1 C6 C5 60.2(12) . . . . ?
N1 C5 C6 C1 177.8(8) . . . . ?
C4 C5 C6 C1 -58.1(10) . . . . ?
C15 Mg1 C11 C12 124.8(7) . . . . ?
C19 Mg1 C11 C12 1.9(8) . . . . ?
Li1 Mg1 C11 C12 137.5(8) . . . . ?
Mg2 Mg1 C11 C12 -61.9(8) . . . . ?
Mg1 C11 C12 C13 162.5(7) . . . . ?
C11 C12 C13 C14 -178.3(11) . . . . ?
C11 Mg1 C15 C16 156.0(5) . . . . ?
C19 Mg1 C15 C16 -75.9(6) . . . . ?
Li1 Mg1 C15 C16 143.1(7) . . . . ?
Mg2 Mg1 C15 C16 -18.1(6) . . . . ?
Mg1 C15 C16 C17 161.9(6) . . . . ?
C15 C16 C17 C18 -176.4(9) . . . . ?
C11 Mg1 C19 C20 132.4(7) . . . . ?
C15 Mg1 C19 C20 6.7(7) . . . . ?
Li1 Mg1 C19 C20 62.7(9) . . . . ?
Mg2 Mg1 C19 C20 -106.6(7) . . . . ?
Mg1 C19 C20 C21 -144.4(7) . . . . ?
C19 C20 C21 C22 172.1(9) . . . . ?
C27 Mg2 C23 C24 -128.7(7) . . . . ?
C31 Mg2 C23 C24 -5.8(8) . . . . ?
Li2 Mg2 C23 C24 -65.9(9) . . . . ?
Mg1 Mg2 C23 C24 114.4(7) . . . . ?
Mg2 C23 C24 C25 141.4(8) . . . . ?
C23 C24 C25 C26 -178.3(10) . . . . ?
C31 Mg2 C27 C28 -97.8(7) . . . . ?
C23 Mg2 C27 C28 21.8(8) . . . . ?
Li2 Mg2 C27 C28 -111.0(8) . . . . ?
Mg1 Mg2 C27 C28 82.9(7) . . . . ?
Mg2 C27 C28 C29 -166.1(7) . . . . ?
C27 C28 C29 C30 178.7(10) . . . . ?
C27 Mg2 C31 C32 -155.3(5) . . . . ?
C23 Mg2 C31 C32 80.8(6) . . . . ?
Li2 Mg2 C31 C32 -142.6(7) . . . . ?
Mg1 Mg2 C31 C32 24.0(6) . . . . ?
Mg2 C31 C32 C33 -161.8(5) . . . . ?
C31 C32 C33 C34 -177.4(8) . . . . ?
C43 N3 C36 C41 -70.7(9) . . . . ?
C42 N3 C36 C41 166.0(7) . . . . ?
Li2 N3 C36 C41 47.0(8) . . . . ?
C43 N3 C36 C37 55.5(10) . . . . ?
C42 N3 C36 C37 -67.8(9) . . . . ?
Li2 N3 C36 C37 173.2(8) . . . . ?
C43 N3 C36 Li2 -117.7(9) . . . . ?
C42 N3 C36 Li2 119.0(9) . . . . ?
N4 Li2 C36 N3 149.2(8) . . . . ?
Mg2 Li2 C36 N3 -102.3(18) . . . . ?
N3 Li2 C36 C41 -136.7(8) . . . . ?
N4 Li2 C36 C41 12.5(5) . . . . ?
Mg2 Li2 C36 C41 121.0(17) . . . . ?
N3 Li2 C36 C37 -18(2) . . . . ?
N4 Li2 C36 C37 131(2) . . . . ?
Mg2 Li2 C36 C37 -120(2) . . . . ?
N3 C36 C37 C38 178.3(9) . . . . ?
C41 C36 C37 C38 -54.1(11) . . . . ?
Li2 C36 C37 C38 -167.7(18) . . . . ?
C36 C37 C38 C39 58.7(12) . . . . ?
C37 C38 C39 C40 -57.0(11) . . . . ?
C38 C39 C40 C41 56.6(12) . . . . ?
C39 C40 C41 N4 176.2(9) . . . . ?
C39 C40 C41 C36 -54.6(11) . . . . ?
C45 N4 C41 C40 -84.4(10) . . . . ?
C44 N4 C41 C40 36.8(10) . . . . ?
Li2 N4 C41 C40 151.8(9) . . . . ?
C45 N4 C41 C36 145.7(8) . . . . ?
C44 N4 C41 C36 -93.1(8) . . . . ?
Li2 N4 C41 C36 21.9(8) . . . . ?
N3 C36 C41 C40 178.1(7) . . . . ?
C37 C36 C41 C40 50.0(9) . . . . ?
Li2 C36 C41 C40 -149.4(7) . . . . ?
N3 C36 C41 N4 -48.4(9) . . . . ?
C37 C36 C41 N4 -176.5(7) . . . . ?
Li2 C36 C41 N4 -15.9(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_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_sz066
_database_code_depnum_ccdc_archive 'CCDC 1046066'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H86 Li2 Mg2 N4 O2'
_chemical_formula_weight         669.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.1719 0.1771 '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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0718(2)
_cell_length_b                   13.5833(2)
_cell_length_c                   16.9469(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.751(2)
_cell_angle_gamma                90.00
_cell_volume                     2306.81(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6537
_cell_measurement_theta_min      3.2509
_cell_measurement_theta_max      73.4323

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17305
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         6.18
_diffrn_reflns_theta_max         73.59
_reflns_number_total             4601
_reflns_number_gt                4029
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  SHELXL-97

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0944P)²+0.6065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4601
_refine_ls_number_parameters     231
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.39818(4) 0.55584(3) 0.94846(3) 0.02514(16) Uani 1 1 d . . .
Li1 Li 0.3631(2) 0.37204(19) 1.09018(16) 0.0317(5) Uani 1 1 d . . .
O1 O 0.41677(9) 0.50411(7) 1.06227(6) 0.0252(2) Uani 1 1 d . . .
N1 N 0.18185(13) 0.30261(10) 1.04822(8) 0.0354(3) Uani 1 1 d . . .
N2 N 0.31731(13) 0.32983(11) 1.20924(8) 0.0364(3) Uani 1 1 d . . .
C1 C 0.17688(18) 0.30296(17) 1.19412(11) 0.0503(5) Uani 1 1 d . . .
H1A H 0.1220 0.3636 1.1925 0.060 Uiso 1 1 calc R . .
H1B H 0.1517 0.2618 1.2385 0.060 Uiso 1 1 calc R . .
C2 C 0.1459(2) 0.24769(16) 1.11785(12) 0.0539(5) Uani 1 1 d . . .
H2A H 0.1949 0.1844 1.1212 0.065 Uiso 1 1 calc R . .
H2B H 0.0493 0.2326 1.1108 0.065 Uiso 1 1 calc R . .
C3 C 0.3336(3) 0.40171(18) 1.27426(12) 0.0635(6) Uani 1 1 d . . .
H3A H 0.2792 0.4601 1.2599 0.095 Uiso 1 1 calc R . .
H3B H 0.4276 0.4208 1.2838 0.095 Uiso 1 1 calc R . .
H3C H 0.3047 0.3722 1.3225 0.095 Uiso 1 1 calc R . .
C4 C 0.3973(2) 0.24238(18) 1.23387(14) 0.0618(6) Uani 1 1 d . . .
H4A H 0.3637 0.2132 1.2809 0.093 Uiso 1 1 calc R . .
H4B H 0.4908 0.2616 1.2464 0.093 Uiso 1 1 calc R . .
H4C H 0.3906 0.1941 1.1907 0.093 Uiso 1 1 calc R . .
C5 C 0.07904(17) 0.37673(14) 1.02413(11) 0.0429(4) Uani 1 1 d . . .
H5A H -0.0060 0.3437 1.0084 0.064 Uiso 1 1 calc R . .
H5B H 0.1060 0.4148 0.9793 0.064 Uiso 1 1 calc R . .
H5C H 0.0686 0.4211 1.0687 0.064 Uiso 1 1 calc R . .
C6 C 0.1925(2) 0.23521(14) 0.98146(13) 0.0508(5) Uani 1 1 d . . .
H6A H 0.2636 0.1872 0.9957 0.076 Uiso 1 1 calc R . .
H6B H 0.2134 0.2728 0.9349 0.076 Uiso 1 1 calc R . .
H6C H 0.1076 0.2006 0.9692 0.076 Uiso 1 1 calc R . .
C7 C 0.40341(14) 0.57516(11) 1.12274(8) 0.0277(3) Uani 1 1 d . . .
H7A H 0.4562 0.6343 1.1121 0.033 Uiso 1 1 calc R . .
H7B H 0.4402 0.5477 1.1745 0.033 Uiso 1 1 calc R . .
C8 C 0.25940(14) 0.60490(11) 1.12757(8) 0.0293(3) Uani 1 1 d . . .
H8A H 0.2230 0.6330 1.0760 0.035 Uiso 1 1 calc R . .
H8B H 0.2065 0.5456 1.1376 0.035 Uiso 1 1 calc R . .
C9 C 0.24460(16) 0.67953(12) 1.19229(10) 0.0376(4) Uani 1 1 d . . .
H9A H 0.2933 0.7402 1.1804 0.045 Uiso 1 1 calc R . .
H9B H 0.2865 0.6530 1.2432 0.045 Uiso 1 1 calc R . .
C10 C 0.10001(18) 0.70588(16) 1.20160(13) 0.0495(5) Uani 1 1 d . . .
H10A H 0.0588 0.7348 1.1521 0.074 Uiso 1 1 calc R . .
H10B H 0.0971 0.7535 1.2449 0.074 Uiso 1 1 calc R . .
H10C H 0.0512 0.6463 1.2138 0.074 Uiso 1 1 calc R . .
C11 C 0.24016(15) 0.50643(12) 0.86236(9) 0.0327(3) Uani 1 1 d . . .
C12 C 0.26241(16) 0.53500(12) 0.77693(9) 0.0345(3) Uani 1 1 d . . .
H12A H 0.2792 0.6068 0.7755 0.041 Uiso 1 1 calc R . .
H12B H 0.3441 0.5014 0.7629 0.041 Uiso 1 1 calc R . .
C13 C 0.14921(19) 0.51079(14) 0.71384(10) 0.0437(4) Uani 1 1 d . . .
H13A H 0.0689 0.5481 0.7253 0.052 Uiso 1 1 calc R . .
H13B H 0.1281 0.4398 0.7172 0.052 Uiso 1 1 calc R . .
C14 C 0.1797(3) 0.53425(18) 0.62958(12) 0.0628(6) Uani 1 1 d . . .
H14A H 0.1958 0.6051 0.6248 0.094 Uiso 1 1 calc R . .
H14B H 0.1037 0.5150 0.5921 0.094 Uiso 1 1 calc R . .
H14C H 0.2593 0.4978 0.6177 0.094 Uiso 1 1 calc R . .
C15 C 0.45283(17) 0.71350(13) 0.94951(11) 0.0375(4) Uani 1 1 d . . .
C16 C 0.32014(17) 0.77045(13) 0.93072(11) 0.0401(4) Uani 1 1 d . . .
H16A H 0.2820 0.7516 0.8767 0.048 Uiso 1 1 calc R . .
H16B H 0.2571 0.7476 0.9681 0.048 Uiso 1 1 calc R . .
C17 C 0.32540(19) 0.88242(13) 0.93460(12) 0.0461(4) Uani 1 1 d . . .
H17A H 0.3864 0.9065 0.8965 0.055 Uiso 1 1 calc R . .
H17B H 0.3630 0.9025 0.9884 0.055 Uiso 1 1 calc R . .
C18 C 0.1895(2) 0.93114(15) 0.91594(14) 0.0563(5) Uani 1 1 d . . .
H18A H 0.1528 0.9134 0.8621 0.085 Uiso 1 1 calc R . .
H18B H 0.1994 1.0028 0.9198 0.085 Uiso 1 1 calc R . .
H18C H 0.1288 0.9085 0.9539 0.085 Uiso 1 1 calc R . .
H11A H 0.149(2) 0.5381(16) 0.8743(13) 0.049(6) Uiso 1 1 d . . .
H11B H 0.217(2) 0.4350(16) 0.8618(12) 0.044(5) Uiso 1 1 d . . .
H15A H 0.512(3) 0.745(2) 0.9211(16) 0.072(8) Uiso 1 1 d . . .
H15B H 0.483(3) 0.741(2) 0.9961(17) 0.073(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
Mg1 O1 2.0437(11) . ?
Mg1 O1 2.0586(10) 3_667 ?
Mg1 C11 2.1556(16) . ?
Mg1 C15 2.2108(18) . ?
Mg1 Li1 2.736(3) 3_667 ?
Mg1 Mg1 2.9736(9) 3_667 ?
Mg1 Li1 3.507(3) . ?
Li1 O1 1.946(3) . ?
Li1 N1 2.114(3) . ?
Li1 N2 2.191(3) . ?
Li1 C15 2.343(3) 3_667 ?
Li1 Mg1 2.736(3) 3_667 ?
O1 C7 1.4239(17) . ?
O1 Mg1 2.0587(10) 3_667 ?
N1 C6 1.468(2) . ?
N1 C2 1.472(2) . ?
N1 C5 1.472(2) . ?
N2 C1 1.458(2) . ?
N2 C3 1.469(3) . ?
N2 C4 1.472(2) . ?
C1 C2 1.500(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5157(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.523(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(2) . ?
C11 H11A 1.05(2) . ?
C11 H11B 1.00(2) . ?
C12 C13 1.519(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.524(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.549(2) . ?
C15 Li1 2.343(3) 3_667 ?
C15 H15A 0.91(3) . ?
C15 H15B 0.90(3) . ?
C16 C17 1.523(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O1 Mg1 O1 87.09(4) . 3_667 ?
O1 Mg1 C11 121.56(6) . . ?
O1 Mg1 C11 115.51(5) 3_667 . ?
O1 Mg1 C15 109.04(6) . . ?
O1 Mg1 C15 99.03(5) 3_667 . ?
C11 Mg1 C15 118.25(7) . . ?
O1 Mg1 Li1 110.45(6) . 3_667 ?
O1 Mg1 Li1 45.20(6) 3_667 3_667 ?
C11 Mg1 Li1 123.81(7) . 3_667 ?
C15 Mg1 Li1 55.32(7) . 3_667 ?
O1 Mg1 Mg1 43.74(3) . 3_667 ?
O1 Mg1 Mg1 43.35(3) 3_667 3_667 ?
C11 Mg1 Mg1 131.14(5) . 3_667 ?
C15 Mg1 Mg1 109.44(5) . 3_667 ?
Li1 Mg1 Mg1 75.66(6) 3_667 3_667 ?
O1 Mg1 Li1 27.72(5) . . ?
O1 Mg1 Li1 86.16(5) 3_667 . ?
C11 Mg1 Li1 97.11(6) . . ?
C15 Mg1 Li1 136.57(7) . . ?
Li1 Mg1 Li1 124.76(5) 3_667 . ?
Mg1 Mg1 Li1 49.10(4) 3_667 . ?
O1 Li1 N1 125.52(14) . . ?
O1 Li1 N2 123.68(14) . . ?
N1 Li1 N2 86.47(10) . . ?
O1 Li1 C15 98.08(11) . 3_667 ?
N1 Li1 C15 111.33(13) . 3_667 ?
N2 Li1 C15 112.36(12) . 3_667 ?
O1 Li1 Mg1 48.66(6) . 3_667 ?
N1 Li1 Mg1 146.04(13) . 3_667 ?
N2 Li1 Mg1 125.84(11) . 3_667 ?
C15 Li1 Mg1 50.90(6) 3_667 3_667 ?
O1 Li1 Mg1 29.25(5) . . ?
N1 Li1 Mg1 103.30(10) . . ?
N2 Li1 Mg1 149.56(11) . . ?
C15 Li1 Mg1 91.12(9) 3_667 . ?
Mg1 Li1 Mg1 55.24(5) 3_667 . ?
C7 O1 Li1 113.67(11) . . ?
C7 O1 Mg1 116.10(8) . . ?
Li1 O1 Mg1 123.03(9) . . ?
C7 O1 Mg1 118.90(8) . 3_667 ?
Li1 O1 Mg1 86.14(8) . 3_667 ?
Mg1 O1 Mg1 92.91(4) . 3_667 ?
C6 N1 C2 110.17(16) . . ?
C6 N1 C5 108.45(14) . . ?
C2 N1 C5 110.27(15) . . ?
C6 N1 Li1 114.22(13) . . ?
C2 N1 Li1 103.29(13) . . ?
C5 N1 Li1 110.37(13) . . ?
C1 N2 C3 109.35(16) . . ?
C1 N2 C4 109.96(16) . . ?
C3 N2 C4 107.87(17) . . ?
C1 N2 Li1 101.18(12) . . ?
C3 N2 Li1 119.92(13) . . ?
C4 N2 Li1 108.22(14) . . ?
N2 C1 C2 112.99(16) . . ?
N2 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N2 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C1 113.00(15) . . ?
N1 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N1 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 112.30(11) . . ?
O1 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
O1 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C7 112.48(12) . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 113.43(14) . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Mg1 113.05(10) . . ?
C12 C11 H11A 106.9(12) . . ?
Mg1 C11 H11A 110.0(12) . . ?
C12 C11 H11B 107.0(12) . . ?
Mg1 C11 H11B 117.7(12) . . ?
H11A C11 H11B 101.2(17) . . ?
C13 C12 C11 116.00(13) . . ?
C13 C12 H12A 108.3 . . ?
C11 C12 H12A 108.3 . . ?
C13 C12 H12B 108.3 . . ?
C11 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 C14 113.98(16) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Mg1 105.85(11) . . ?
C16 C15 Li1 151.59(15) . 3_667 ?
Mg1 C15 Li1 73.79(8) . 3_667 ?
C16 C15 H15A 104.6(17) . . ?
Mg1 C15 H15A 129.0(17) . . ?
Li1 C15 H15A 60.2(17) 3_667 . ?
C16 C15 H15B 100.7(17) . . ?
Mg1 C15 H15B 118.2(18) . . ?
Li1 C15 H15B 104.3(18) 3_667 . ?
H15A C15 H15B 95(2) . . ?
C17 C16 C15 117.65(15) . . ?
C17 C16 H16A 107.9 . . ?
C15 C16 H16A 107.9 . . ?
C17 C16 H16B 107.9 . . ?
C15 C16 H16B 107.9 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 C18 113.44(16) . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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 Mg1 Li1 O1 91.05(10) 3_667 . . . ?
C11 Mg1 Li1 O1 -153.70(10) . . . . ?
C15 Mg1 Li1 O1 -8.03(15) . . . . ?
Li1 Mg1 Li1 O1 66.03(9) 3_667 . . . ?
Mg1 Mg1 Li1 O1 66.03(9) 3_667 . . . ?
O1 Mg1 Li1 N1 143.12(17) . . . . ?
O1 Mg1 Li1 N1 -125.83(10) 3_667 . . . ?
C11 Mg1 Li1 N1 -10.58(11) . . . . ?
C15 Mg1 Li1 N1 135.09(10) . . . . ?
Li1 Mg1 Li1 N1 -150.85(13) 3_667 . . . ?
Mg1 Mg1 Li1 N1 -150.85(13) 3_667 . . . ?
O1 Mg1 Li1 N2 37.02(18) . . . . ?
O1 Mg1 Li1 N2 128.1(2) 3_667 . . . ?
C11 Mg1 Li1 N2 -116.7(2) . . . . ?
C15 Mg1 Li1 N2 29.0(3) . . . . ?
Li1 Mg1 Li1 N2 103.0(2) 3_667 . . . ?
Mg1 Mg1 Li1 N2 103.0(2) 3_667 . . . ?
O1 Mg1 Li1 C15 -104.64(13) . . . 3_667 ?
O1 Mg1 Li1 C15 -13.59(8) 3_667 . . 3_667 ?
C11 Mg1 Li1 C15 101.66(9) . . . 3_667 ?
C15 Mg1 Li1 C15 -112.68(10) . . . 3_667 ?
Li1 Mg1 Li1 C15 -38.61(6) 3_667 . . 3_667 ?
Mg1 Mg1 Li1 C15 -38.61(6) 3_667 . . 3_667 ?
O1 Mg1 Li1 Mg1 -66.03(9) . . . 3_667 ?
O1 Mg1 Li1 Mg1 25.02(5) 3_667 . . 3_667 ?
C11 Mg1 Li1 Mg1 140.27(6) . . . 3_667 ?
C15 Mg1 Li1 Mg1 -74.07(9) . . . 3_667 ?
Li1 Mg1 Li1 Mg1 0.0 3_667 . . 3_667 ?
N1 Li1 O1 C7 103.23(17) . . . . ?
N2 Li1 O1 C7 -9.41(19) . . . . ?
C15 Li1 O1 C7 -133.22(11) 3_667 . . . ?
Mg1 Li1 O1 C7 -119.95(10) 3_667 . . . ?
Mg1 Li1 O1 C7 149.08(14) . . . . ?
N1 Li1 O1 Mg1 -45.9(2) . . . . ?
N2 Li1 O1 Mg1 -158.50(10) . . . . ?
C15 Li1 O1 Mg1 77.70(12) 3_667 . . . ?
Mg1 Li1 O1 Mg1 90.96(7) 3_667 . . . ?
N1 Li1 O1 Mg1 -136.82(16) . . . 3_667 ?
N2 Li1 O1 Mg1 110.54(14) . . . 3_667 ?
C15 Li1 O1 Mg1 -13.26(9) 3_667 . . 3_667 ?
Mg1 Li1 O1 Mg1 -90.96(7) . . . 3_667 ?
O1 Mg1 O1 C7 124.32(10) 3_667 . . . ?
C11 Mg1 O1 C7 -117.33(10) . . . . ?
C15 Mg1 O1 C7 25.77(10) . . . . ?
Li1 Mg1 O1 C7 84.85(10) 3_667 . . . ?
Mg1 Mg1 O1 C7 124.32(10) 3_667 . . . ?
Li1 Mg1 O1 C7 -148.40(15) . . . . ?
O1 Mg1 O1 Li1 -87.28(11) 3_667 . . . ?
C11 Mg1 O1 Li1 31.07(12) . . . . ?
C15 Mg1 O1 Li1 174.17(11) . . . . ?
Li1 Mg1 O1 Li1 -126.75(8) 3_667 . . . ?
Mg1 Mg1 O1 Li1 -87.28(11) 3_667 . . . ?
O1 Mg1 O1 Mg1 0.0 3_667 . . 3_667 ?
C11 Mg1 O1 Mg1 118.35(6) . . . 3_667 ?
C15 Mg1 O1 Mg1 -98.55(6) . . . 3_667 ?
Li1 Mg1 O1 Mg1 -39.47(7) 3_667 . . 3_667 ?
Li1 Mg1 O1 Mg1 87.28(10) . . . 3_667 ?
O1 Li1 N1 C6 98.20(19) . . . . ?
N2 Li1 N1 C6 -132.10(13) . . . . ?
C15 Li1 N1 C6 -19.45(18) 3_667 . . . ?
Mg1 Li1 N1 C6 31.3(3) 3_667 . . . ?
Mg1 Li1 N1 C6 77.09(14) . . . . ?
O1 Li1 N1 C2 -142.15(18) . . . . ?
N2 Li1 N1 C2 -12.46(15) . . . . ?
C15 Li1 N1 C2 100.19(16) 3_667 . . . ?
Mg1 Li1 N1 C2 151.0(2) 3_667 . . . ?
Mg1 Li1 N1 C2 -163.27(13) . . . . ?
O1 Li1 N1 C5 -24.3(2) . . . . ?
N2 Li1 N1 C5 105.40(13) . . . . ?
C15 Li1 N1 C5 -141.95(13) 3_667 . . . ?
Mg1 Li1 N1 C5 -91.2(2) 3_667 . . . ?
Mg1 Li1 N1 C5 -45.41(14) . . . . ?
O1 Li1 N2 C1 116.83(17) . . . . ?
N1 Li1 N2 C1 -14.35(14) . . . . ?
C15 Li1 N2 C1 -125.99(15) 3_667 . . . ?
Mg1 Li1 N2 C1 176.98(14) 3_667 . . . ?
Mg1 Li1 N2 C1 96.1(2) . . . . ?
O1 Li1 N2 C3 -3.4(2) . . . . ?
N1 Li1 N2 C3 -134.58(16) . . . . ?
C15 Li1 N2 C3 113.79(18) 3_667 . . . ?
Mg1 Li1 N2 C3 56.8(2) 3_667 . . . ?
Mg1 Li1 N2 C3 -24.1(3) . . . . ?
O1 Li1 N2 C4 -127.61(18) . . . . ?
N1 Li1 N2 C4 101.21(15) . . . . ?
C15 Li1 N2 C4 -10.43(19) 3_667 . . . ?
Mg1 Li1 N2 C4 -67.46(19) 3_667 . . . ?
Mg1 Li1 N2 C4 -148.3(2) . . . . ?
C3 N2 C1 C2 167.30(16) . . . . ?
C4 N2 C1 C2 -74.4(2) . . . . ?
Li1 N2 C1 C2 39.83(19) . . . . ?
C6 N1 C2 C1 160.94(17) . . . . ?
C5 N1 C2 C1 -79.39(19) . . . . ?
Li1 N1 C2 C1 38.5(2) . . . . ?
N2 C1 C2 N1 -57.9(2) . . . . ?
Li1 O1 C7 C8 -75.64(15) . . . . ?
Mg1 O1 C7 C8 75.70(13) . . . . ?
Mg1 O1 C7 C8 -174.73(9) 3_667 . . . ?
O1 C7 C8 C9 179.39(12) . . . . ?
C7 C8 C9 C10 -176.49(15) . . . . ?
O1 Mg1 C11 C12 -166.61(10) . . . . ?
O1 Mg1 C11 C12 -63.49(13) 3_667 . . . ?
C15 Mg1 C11 C12 53.50(14) . . . . ?
Li1 Mg1 C11 C12 -11.81(15) 3_667 . . . ?
Mg1 Mg1 C11 C12 -112.71(11) 3_667 . . . ?
Li1 Mg1 C11 C12 -152.61(12) . . . . ?
Mg1 C11 C12 C13 -174.67(12) . . . . ?
C11 C12 C13 C14 -176.13(17) . . . . ?
O1 Mg1 C15 C16 -107.41(11) . . . . ?
O1 Mg1 C15 C16 162.56(11) 3_667 . . . ?
C11 Mg1 C15 C16 37.08(14) . . . . ?
Li1 Mg1 C15 C16 150.42(15) 3_667 . . . ?
Mg1 Mg1 C15 C16 -153.89(10) 3_667 . . . ?
Li1 Mg1 C15 C16 -103.47(13) . . . . ?
O1 Mg1 C15 Li1 102.16(8) . . . 3_667 ?
O1 Mg1 C15 Li1 12.14(8) 3_667 . . 3_667 ?
C11 Mg1 C15 Li1 -113.34(9) . . . 3_667 ?
Mg1 Mg1 C15 Li1 55.69(8) 3_667 . . 3_667 ?
Li1 Mg1 C15 Li1 106.11(10) . . . 3_667 ?
Mg1 C15 C16 C17 174.74(13) . . . . ?
Li1 C15 C16 C17 -100.2(3) 3_667 . . . ?
C15 C16 C17 C18 -179.42(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.051
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_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_6
_database_code_depnum_ccdc_archive 'CCDC 1046067'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H38 Li Mg O2'
_chemical_formula_weight         329.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.5458(8)
_cell_length_b                   22.265(2)
_cell_length_c                   18.0116(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.437(7)
_cell_angle_gamma                90.00
_cell_volume                     4221.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3607
_cell_measurement_theta_min      3.0255
_cell_measurement_theta_max      27.8008

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.090
_cell_oxdiff_measurement_reflns_used 3608
_exptl_absorpt_correction_T_min  0.83510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
Large amounts of motion in the organic fragments.

Solutions in lower symmetry space groups did not remove
this disorder.

Examination of reflection data found no twinning effects.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11951
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4082
_reflns_number_gt                2704
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       CrysalisPro
_computing_cell_refinement       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 '

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1320P)²+7.9697P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4082
_refine_ls_number_parameters     228
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0924
_refine_ls_wR_factor_ref         0.2721
_refine_ls_wR_factor_gt          0.2420
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.103
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.03209(11) 0.05606(6) 0.02789(6) 0.0417(4) Uani 1 1 d . . .
Li1 Li 0.0936(6) 0.1577(3) 0.0882(3) 0.0430(14) Uani 1 1 d U . .
O1 O 0.1582(2) 0.23182(11) 0.04931(13) 0.0421(6) Uani 1 1 d . . .
O2 O 0.0905(3) 0.16997(13) 0.19570(14) 0.0590(8) Uani 1 1 d U . .
C1 C 0.2270(4) 0.08221(19) 0.0702(2) 0.0563(11) Uani 1 1 d DU . .
H1A H 0.2693 0.1077 0.0341 0.068 Uiso 1 1 calc R A 1
H1B H 0.2260 0.1035 0.1185 0.068 Uiso 1 1 calc R A 1
C2 C 0.2895(9) 0.0213(4) 0.0787(7) 0.085(3) Uani 0.681(7) 1 d PDU B 1
H2A H 0.2433 -0.0019 0.1153 0.102 Uiso 0.681(7) 1 calc PR B 1
H2B H 0.2777 0.0002 0.0304 0.102 Uiso 0.681(7) 1 calc PR B 1
C3 C 0.4279(9) 0.0197(5) 0.1024(10) 0.152(4) Uani 0.681(7) 1 d PDU B 1
H3A H 0.4332 0.0129 0.1568 0.183 Uiso 0.681(7) 1 calc PR B 1
H3B H 0.4627 -0.0169 0.0798 0.183 Uiso 0.681(7) 1 calc PR B 1
C4 C 0.5163(11) 0.0683(6) 0.0886(12) 0.193(5) Uani 0.681(7) 1 d PDU B 1
H4A H 0.6034 0.0549 0.1012 0.289 Uiso 0.681(7) 1 calc PR B 1
H4B H 0.4971 0.1030 0.1194 0.289 Uiso 0.681(7) 1 calc PR B 1
H4C H 0.5077 0.0797 0.0360 0.289 Uiso 0.681(7) 1 calc PR B 1
C5 C 0.0396(4) 0.02565(19) -0.0927(2) 0.0517(10) Uani 1 1 d DU . .
H5A H 0.0056 -0.0157 -0.0972 0.062 Uiso 1 1 calc R B 1
H5B H -0.0166 0.0520 -0.1244 0.062 Uiso 1 1 calc R B 1
C6 C 0.1706(6) 0.0266(4) -0.1217(4) 0.0576(18) Uani 0.681(7) 1 d PDU B 1
H6A H 0.1976 -0.0153 -0.1301 0.069 Uiso 0.681(7) 1 calc PR B 1
H6B H 0.2302 0.0440 -0.0830 0.069 Uiso 0.681(7) 1 calc PR B 1
C7 C 0.1823(13) 0.0621(6) -0.1942(6) 0.076(2) Uani 0.681(7) 1 d PDU B 1
H7A H 0.1311 0.0418 -0.2347 0.091 Uiso 0.681(7) 1 calc PR B 1
H7B H 0.1465 0.1028 -0.1880 0.091 Uiso 0.681(7) 1 calc PR B 1
C8 C 0.3189(9) 0.0678(6) -0.2166(6) 0.105(3) Uani 0.681(7) 1 d PDU B 1
H8A H 0.3206 0.0917 -0.2622 0.158 Uiso 0.681(7) 1 calc PR B 1
H8B H 0.3536 0.0278 -0.2253 0.158 Uiso 0.681(7) 1 calc PR B 1
H8C H 0.3703 0.0877 -0.1767 0.158 Uiso 0.681(7) 1 calc PR B 1
C9 C 0.0660(6) 0.1180(2) 0.2391(3) 0.0896(18) Uani 1 1 d U . .
H9A H 0.1244 0.1176 0.2843 0.108 Uiso 1 1 calc R . .
H9B H 0.0818 0.0814 0.2100 0.108 Uiso 1 1 calc R . .
C10 C 0.0666(4) 0.22224(18) 0.2379(2) 0.0466(9) Uani 1 1 d U . .
H10A H 0.0803 0.2584 0.2074 0.056 Uiso 1 1 calc R . .
H10B H 0.1269 0.2238 0.2821 0.056 Uiso 1 1 calc R . .
C11 C -0.1036(3) 0.13165(18) 0.0421(2) 0.0487(9) Uani 1 1 d . . .
H11A H -0.1558 0.1234 0.0849 0.058 Uiso 1 1 calc R B .
H11B H -0.0561 0.1694 0.0521 0.058 Uiso 1 1 calc R . .
C12 C -0.1882(4) 0.1381(2) -0.0278(2) 0.0545(11) Uani 1 1 d . B .
H12A H -0.1419 0.1626 -0.0632 0.065 Uiso 1 1 calc R . .
H12B H -0.1995 0.0977 -0.0500 0.065 Uiso 1 1 calc R . .
C13 C -0.3171(4) 0.1651(2) -0.0231(3) 0.0696(13) Uani 1 1 d . . .
H13A H -0.3640 0.1411 0.0126 0.084 Uiso 1 1 calc R B .
H13B H -0.3068 0.2061 -0.0023 0.084 Uiso 1 1 calc R . .
C14 C -0.3961(5) 0.1692(3) -0.0933(3) 0.0793(16) Uani 1 1 d . B .
H14A H -0.3489 0.1903 -0.1306 0.119 Uiso 1 1 calc R . .
H14B H -0.4743 0.1912 -0.0848 0.119 Uiso 1 1 calc R . .
H14C H -0.4176 0.1286 -0.1113 0.119 Uiso 1 1 calc R . .
C15 C 0.2746(3) 0.26003(19) 0.0762(2) 0.0480(10) Uani 1 1 d . . .
H15A H 0.2999 0.2447 0.1266 0.058 Uiso 1 1 calc R . .
H15B H 0.2618 0.3040 0.0797 0.058 Uiso 1 1 calc R . .
C16 C 0.1221(3) 0.2531(2) -0.0243(2) 0.0498(10) Uani 1 1 d . . .
H16A H 0.1064 0.2969 -0.0229 0.060 Uiso 1 1 calc R . .
H16B H 0.0424 0.2331 -0.0428 0.060 Uiso 1 1 calc R . .
C17 C 0.5426(6) 0.2886(3) 0.2228(3) 0.0938(19) Uani 1 1 d . . .
H17 H 0.5727 0.3256 0.2042 0.113 Uiso 1 1 calc R . .
C18 C 0.5430(8) 0.1847(4) 0.2230(6) 0.149(4) Uani 1 1 d . . .
H18 H 0.5740 0.1477 0.2050 0.178 Uiso 1 1 calc R . .
C19 C 0.5833(5) 0.2366(4) 0.1956(4) 0.103(2) Uani 1 1 d . . .
H19 H 0.6407 0.2366 0.1570 0.123 Uiso 1 1 calc R . .
C2A C 0.309(2) 0.0323(8) 0.1051(16) 0.085(3) Uani 0.319(7) 1 d PDU B 2
H2A1 H 0.3221 0.0027 0.0654 0.102 Uiso 0.319(7) 1 calc PR B 2
H2A2 H 0.2574 0.0120 0.1419 0.102 Uiso 0.319(7) 1 calc PR B 2
C3A C 0.440(2) 0.0447(12) 0.144(2) 0.152(4) Uani 0.319(7) 1 d PDU B 2
H3A1 H 0.4682 0.0854 0.1310 0.183 Uiso 0.319(7) 1 calc PR B 2
H3A2 H 0.4330 0.0431 0.1987 0.183 Uiso 0.319(7) 1 calc PR B 2
C4A C 0.538(2) -0.0015(13) 0.121(2) 0.193(5) Uani 0.319(7) 1 d PDU B 2
H4A1 H 0.6196 0.0069 0.1478 0.289 Uiso 0.319(7) 1 calc PR B 2
H4A2 H 0.5466 0.0011 0.0677 0.289 Uiso 0.319(7) 1 calc PR B 2
H4A3 H 0.5092 -0.0419 0.1342 0.289 Uiso 0.319(7) 1 calc PR B 2
C6A C 0.1514(14) 0.0589(8) -0.1188(9) 0.0576(18) Uani 0.319(7) 1 d PDU B 2
H6A1 H 0.2257 0.0482 -0.0851 0.069 Uiso 0.319(7) 1 calc PR B 2
H6A2 H 0.1353 0.1022 -0.1119 0.069 Uiso 0.319(7) 1 calc PR B 2
C7A C 0.190(3) 0.0501(12) -0.1987(12) 0.076(2) Uani 0.319(7) 1 d PDU B 2
H7A1 H 0.2375 0.0120 -0.2028 0.091 Uiso 0.319(7) 1 calc PR B 2
H7A2 H 0.1138 0.0484 -0.2333 0.091 Uiso 0.319(7) 1 calc PR B 2
C8A C 0.274(2) 0.1030(12) -0.2185(15) 0.105(3) Uani 0.319(7) 1 d PDU B 2
H8A1 H 0.3056 0.0966 -0.2679 0.158 Uiso 0.319(7) 1 calc PR B 2
H8A2 H 0.3461 0.1061 -0.1817 0.158 Uiso 0.319(7) 1 calc PR B 2
H8A3 H 0.2243 0.1402 -0.2184 0.158 Uiso 0.319(7) 1 calc PR B 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mg1 C1 2.226(4) . ?
Mg1 C11 2.234(4) . ?
Mg1 C5 2.281(4) . ?
Mg1 C5 2.313(4) 5 ?
Mg1 Li1 2.576(6) . ?
Mg1 Mg1 2.760(2) 5 ?
Li1 O1 1.933(7) . ?
Li1 O2 1.958(6) . ?
O1 C15 1.437(4) . ?
O1 C16 1.438(4) . ?
O2 C10 1.420(4) . ?
O2 C9 1.428(5) . ?
C1 C2 1.511(7) . ?
C1 C2A 1.520(10) . ?
C2 C3 1.496(8) . ?
C3 C4 1.460(9) . ?
C5 C6A 1.492(9) . ?
C5 C6 1.507(6) . ?
C6 C7 1.536(9) . ?
C7 C8 1.525(9) . ?
C9 C9 1.468(12) 2 ?
C10 C10 1.496(7) 2 ?
C11 C12 1.506(5) . ?
C12 C13 1.493(6) . ?
C13 C14 1.475(6) . ?
C15 C16 1.506(5) 7 ?
C16 C15 1.506(5) 7 ?
C17 C19 1.337(9) . ?
C17 C17 1.369(12) 2_655 ?
C18 C19 1.337(10) . ?
C18 C18 1.37(2) 2_655 ?
C2A C3A 1.535(10) . ?
C3A C4A 1.529(10) . ?
C6A C7A 1.531(10) . ?
C7A C8A 1.527(10) . ?

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
C1 Mg1 C11 110.39(15) . . ?
C1 Mg1 C5 108.66(15) . . ?
C11 Mg1 C5 113.05(16) . . ?
C1 Mg1 C5 110.84(16) . 5 ?
C11 Mg1 C5 107.69(15) . 5 ?
C5 Mg1 C5 106.14(12) . 5 ?
C1 Mg1 Li1 54.69(17) . . ?
C11 Mg1 Li1 55.72(17) . . ?
C5 Mg1 Li1 129.78(17) . . ?
C5 Mg1 Li1 124.06(17) 5 . ?
C1 Mg1 Mg1 124.22(12) . 5 ?
C11 Mg1 Mg1 125.33(12) . 5 ?
C5 Mg1 Mg1 53.60(11) . 5 ?
C5 Mg1 Mg1 52.55(10) 5 5 ?
Li1 Mg1 Mg1 176.40(15) . 5 ?
O1 Li1 O2 105.4(3) . . ?
O1 Li1 Mg1 133.1(3) . . ?
O2 Li1 Mg1 121.4(3) . . ?
C15 O1 C16 110.0(3) . . ?
C15 O1 Li1 124.3(3) . . ?
C16 O1 Li1 122.3(3) . . ?
C10 O2 C9 109.1(3) . . ?
C10 O2 Li1 131.1(3) . . ?
C9 O2 Li1 116.3(3) . . ?
C2 C1 C2A 21.4(11) . . ?
C2 C1 Mg1 100.9(4) . . ?
C2A C1 Mg1 116.1(9) . . ?
C3 C2 C1 117.6(8) . . ?
C4 C3 C2 123.7(11) . . ?
C6A C5 C6 28.9(6) . . ?
C6A C5 Mg1 103.1(6) . . ?
C6 C5 Mg1 114.3(4) . . ?
C5 C6 C7 115.1(7) . . ?
C8 C7 C6 113.2(10) . . ?
O2 C9 C9 110.6(4) . 2 ?
O2 C10 C10 110.9(3) . 2 ?
C12 C11 Mg1 109.2(3) . . ?
C13 C12 C11 119.1(4) . . ?
C14 C13 C12 116.4(4) . . ?
O1 C15 C16 109.9(3) . 7 ?
O1 C16 C15 110.3(3) . 7 ?
C19 C17 C17 120.0(4) . 2_655 ?
C19 C18 C18 120.1(5) . 2_655 ?
C17 C19 C18 119.9(8) . . ?
C1 C2A C3A 122.1(17) . . ?
C4A C3A C2A 111(2) . . ?
C5 C6A C7A 119.6(13) . . ?
C8A C7A C6A 108.2(16) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.066

#===END



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
