#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:01:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178709 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/20/4082049.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4082049
loop_
_publ_author_name
'Gallegos, Carlos'
'Tabernero, Vanessa'
'Garc\?ía-Valle, Francisco M.'
'Mosquera, Marta E. G.'
'Cuenca, Tomás'
'Cano, Jesús'
_publ_section_title
;
 Synthesis and Structure of Homo- and Heterometallic Lithium--Magnesium
 Complexes and Their Reactivity in the ROP ofrac-Lactide
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              6624
_journal_paper_doi               10.1021/om400940f
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C96 H66 Li2 Mg2 N12 O6.3C6 H6'
_chemical_formula_sum            'C114 H84 Li2 Mg2 N12 O6'
_chemical_formula_weight         1780.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.283(4)
_cell_angle_beta                 91.199(7)
_cell_angle_gamma                111.280(5)
_cell_formula_units_Z            1
_cell_length_a                   12.5320(8)
_cell_length_b                   14.1422(8)
_cell_length_c                   15.7838(10)
_cell_measurement_reflns_used    95
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.034
_cell_measurement_theta_min      3.087
_cell_volume                     2305.0(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40583
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.273
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.344
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1025P)²+3.0624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.2548
_reflns_number_gt                5538
_reflns_number_total             10405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400940f_si_002.cif
_cod_data_source_block           3.3C6D6
_cod_original_cell_volume        2305.0(2)
_cod_database_code               4082049
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mg1 Mg 0.39448(9) 0.54267(10) 1.01713(7) 0.0285(3) Uani 1 1 d .
Li1 Li 0.4763(5) 0.4766(5) 0.8393(4) 0.0354(13) Uani 1 1 d .
N1 N 0.1235(2) 0.3750(2) 0.95754(19) 0.0296(6) Uani 1 1 d .
N3 N 0.3813(2) 0.7049(2) 1.04360(19) 0.0314(6) Uani 1 1 d .
N2 N 0.2136(2) 0.4487(2) 1.02441(18) 0.0289(6) Uani 1 1 d .
N4 N 0.4291(2) 0.8051(2) 1.11560(19) 0.0313(6) Uani 1 1 d .
N5 N 0.5489(2) 0.6286(3) 0.82809(19) 0.0327(7) Uani 1 1 d .
N6 N 0.5197(3) 0.6513(3) 0.7642(2) 0.0410(8) Uani 1 1 d .
O1 O 0.32619(18) 0.4560(2) 0.87539(15) 0.0310(5) Uani 1 1 d .
O2 O 0.47236(19) 0.6351(2) 1.15774(15) 0.0323(5) Uani 1 1 d .
O3 O 0.44459(18) 0.41957(19) 1.02784(15) 0.0291(5) Uani 1 1 d .
C1 C 0.2193(3) 0.3943(3) 0.8250(2) 0.0301(7) Uani 1 1 d .
C2 C 0.1215(3) 0.3558(3) 0.8642(2) 0.0295(7) Uani 1 1 d .
C3 C 0.0060(3) 0.2865(3) 0.8034(2) 0.0298(7) Uani 1 1 d .
C4 C -0.0101(3) 0.2588(3) 0.7055(2) 0.0348(8) Uani 1 1 d .
C5 C 0.0902(3) 0.2978(3) 0.6686(2) 0.0378(9) Uani 1 1 d .
H5 H 0.0807 0.2792 0.6027 0.045 Uiso 1 1 calc R
C6 C 0.1987(3) 0.3608(3) 0.7250(2) 0.0344(8) Uani 1 1 d .
H6 H 0.2635 0.3835 0.6971 0.041 Uiso 1 1 calc R
C7 C -0.0935(3) 0.2448(3) 0.8397(3) 0.0351(8) Uani 1 1 d .
H7 H -0.0849 0.2635 0.9056 0.042 Uiso 1 1 calc R
C8 C -0.2019(3) 0.1776(3) 0.7800(3) 0.0415(9) Uani 1 1 d .
H8 H -0.2675 0.1489 0.8049 0.050 Uiso 1 1 calc R
C9 C -0.2175(3) 0.1507(4) 0.6837(3) 0.0456(10) Uani 1 1 d .
H9 H -0.2933 0.1043 0.6434 0.055 Uiso 1 1 calc R
C10 C -0.1235(3) 0.1912(4) 0.6471(3) 0.0438(10) Uani 1 1 d .
H10 H -0.1347 0.1736 0.5815 0.053 Uiso 1 1 calc R
C11 C 0.1949(3) 0.4472(3) 1.1133(2) 0.0307(8) Uani 1 1 d .
C12 C 0.1511(3) 0.3443(3) 1.1170(3) 0.0376(9) Uani 1 1 d .
H12 H 0.1298 0.2741 1.0600 0.045 Uiso 1 1 calc R
C13 C 0.1380(3) 0.3432(4) 1.2036(3) 0.0479(10) Uani 1 1 d .
H13 H 0.1111 0.2730 1.2067 0.057 Uiso 1 1 calc R
C14 C 0.1646(4) 0.4453(4) 1.2852(3) 0.0532(12) Uani 1 1 d .
H14 H 0.1538 0.4450 1.3445 0.064 Uiso 1 1 calc R
C15 C 0.2066(4) 0.5474(4) 1.2818(3) 0.0516(11) Uani 1 1 d .
H15 H 0.2247 0.6170 1.3387 0.062 Uiso 1 1 calc R
C16 C 0.2230(3) 0.5501(3) 1.1960(2) 0.0395(9) Uani 1 1 d .
H16 H 0.2529 0.6210 1.1938 0.047 Uiso 1 1 calc R
C20 C 0.5025(3) 0.7415(3) 1.2208(2) 0.0282(7) Uani 1 1 d .
C21 C 0.5559(3) 0.7781(3) 1.3167(3) 0.0424(9) Uani 1 1 d .
H21 H 0.5693 0.7244 1.3316 0.051 Uiso 1 1 calc R
C22 C 0.5879(4) 0.8871(4) 1.3871(3) 0.0482(10) Uani 1 1 d .
H22 H 0.6214 0.9070 1.4501 0.058 Uiso 1 1 calc R
C23 C 0.5728(3) 0.9725(3) 1.3695(3) 0.0365(8) Uani 1 1 d .
C24 C 0.5229(3) 0.9407(3) 1.2756(2) 0.0317(8) Uani 1 1 d .
C25 C 0.4853(3) 0.8237(3) 1.2011(2) 0.0283(7) Uani 1 1 d .
C26 C 0.6085(4) 1.0865(4) 1.4422(3) 0.0497(11) Uani 1 1 d .
H26 H 0.6424 1.1072 1.5054 0.060 Uiso 1 1 calc R
C27 C 0.5950(4) 1.1675(4) 1.4230(3) 0.0504(11) Uani 1 1 d .
H27 H 0.6203 1.2443 1.4722 0.060 Uiso 1 1 calc R
C28 C 0.5439(4) 1.1366(3) 1.3308(3) 0.0502(10) Uani 1 1 d .
H28 H 0.5333 1.1925 1.3175 0.060 Uiso 1 1 calc R
C29 C 0.5085(3) 1.0260(3) 1.2587(3) 0.0398(9) Uani 1 1 d .
H29 H 0.4736 1.0067 1.1962 0.048 Uiso 1 1 calc R
C30 C 0.3219(3) 0.7125(3) 0.9680(2) 0.0365(8) Uani 1 1 d .
C31 C 0.2058(3) 0.6358(4) 0.9271(3) 0.0456(10) Uani 1 1 d .
H31 H 0.1690 0.5798 0.9474 0.055 Uiso 1 1 calc R
C32 C 0.1442(4) 0.6407(4) 0.8573(3) 0.0594(13) Uani 1 1 d .
H32 H 0.0643 0.5892 0.8300 0.071 Uiso 1 1 calc R
C33 C 0.1990(5) 0.7204(5) 0.8277(3) 0.0691(15) Uani 1 1 d .
H33 H 0.1569 0.7231 0.7787 0.083 Uiso 1 1 calc R
C34 C 0.3143(5) 0.7970(5) 0.8674(4) 0.0667(14) Uani 1 1 d .
H34 H 0.3506 0.8523 0.8462 0.080 Uiso 1 1 calc R
C35 C 0.3782(4) 0.7932(4) 0.9394(3) 0.0496(10) Uani 1 1 d .
H35 H 0.4579 0.8450 0.9673 0.060 Uiso 1 1 calc R
C40 C 0.6237(3) 0.6865(3) 0.9879(2) 0.0276(7) Uani 1 1 d .
C41 C 0.7008(3) 0.7666(3) 1.0778(2) 0.0344(8) Uani 1 1 d .
H41 H 0.7014 0.7453 1.1272 0.041 Uiso 1 1 calc R
C42 C 0.7735(3) 0.8734(3) 1.0941(3) 0.0400(9) Uani 1 1 d .
H42 H 0.8250 0.9252 1.1548 0.048 Uiso 1 1 calc R
C43 C 0.7748(3) 0.9097(3) 1.0229(3) 0.0385(9) Uani 1 1 d .
C44 C 0.6961(3) 0.8341(3) 0.9325(3) 0.0354(8) Uani 1 1 d .
C45 C 0.6211(3) 0.7205(3) 0.9165(2) 0.0303(7) Uani 1 1 d .
C46 C 0.7018(4) 0.8750(4) 0.8646(3) 0.0506(11) Uani 1 1 d .
H46 H 0.6501 0.8271 0.8036 0.061 Uiso 1 1 calc R
C47 C 0.7811(4) 0.9833(4) 0.8854(4) 0.0645(13) Uani 1 1 d .
H47 H 0.7838 1.0085 0.8382 0.077 Uiso 1 1 calc R
C48 C 0.8569(4) 1.0561(4) 0.9733(4) 0.0643(14) Uani 1 1 d .
H48 H 0.9109 1.1307 0.9865 0.077 Uiso 1 1 calc R
C49 C 0.8540(4) 1.0207(3) 1.0405(3) 0.0552(12) Uani 1 1 d .
H49 H 0.9061 1.0714 1.1011 0.066 Uiso 1 1 calc R
C50 C 0.4611(3) 0.5526(3) 0.6748(2) 0.0387(9) Uani 1 1 d .
C51 C 0.3675(4) 0.5471(4) 0.6224(3) 0.0501(11) Uani 1 1 d .
H51 H 0.3412 0.6069 0.6478 0.060 Uiso 1 1 calc R
C52 C 0.3123(4) 0.4548(4) 0.5330(3) 0.0594(12) Uani 1 1 d .
H52 H 0.2470 0.4506 0.4976 0.071 Uiso 1 1 calc R
C53 C 0.3510(5) 0.3691(5) 0.4949(3) 0.0659(14) Uani 1 1 d .
H53 H 0.3128 0.3059 0.4332 0.079 Uiso 1 1 calc R
C54 C 0.4457(4) 0.3750(5) 0.5465(3) 0.0632(13) Uani 1 1 d .
H54 H 0.4731 0.3162 0.5201 0.076 Uiso 1 1 calc R
C55 C 0.5006(4) 0.4668(4) 0.6367(3) 0.0487(11) Uani 1 1 d .
H55 H 0.5655 0.4707 0.6723 0.058 Uiso 1 1 calc R
C1D C 0.8856(5) 0.1084(6) 0.3530(4) 0.0815(17) Uani 1 1 d .
H1D H 0.8188 0.1256 0.3562 0.098 Uiso 1 1 calc R
C2D C 0.8872(7) 0.0288(6) 0.3770(5) 0.099(2) Uani 1 1 d .
H2D H 0.8217 -0.0109 0.3962 0.119 Uiso 1 1 calc R
C3D C 0.9833(10) 0.0053(7) 0.3735(7) 0.140(4) Uani 1 1 d .
H3D H 0.9863 -0.0490 0.3927 0.168 Uiso 1 1 calc R
C4D C 1.0760(8) 0.0593(9) 0.3424(7) 0.139(4) Uani 1 1 d .
H4D H 1.1422 0.0412 0.3386 0.166 Uiso 1 1 calc R
C5D C 1.0730(5) 0.1390(6) 0.3170(5) 0.0904(19) Uani 1 1 d .
H5D H 1.1364 0.1762 0.2945 0.108 Uiso 1 1 calc R
C6D C 0.9774(5) 0.1647(5) 0.3244(4) 0.0691(14) Uani 1 1 d .
H6D H 0.9754 0.2224 0.3093 0.083 Uiso 1 1 calc R
C7D C 0.9468(5) 0.4993(5) 0.4232(3) 0.0647(13) Uani 1 1 d .
H7D H 0.9101 0.4988 0.3696 0.078 Uiso 1 1 calc R
C8D C 1.0474(5) 0.5915(5) 0.4819(3) 0.0638(13) Uani 1 1 d .
H8D H 1.0801 0.6551 0.4695 0.077 Uiso 1 1 calc R
C9D C 0.8992(4) 0.4086(5) 0.4412(3) 0.0622(13) Uani 1 1 d .
H9D H 0.8289 0.3452 0.4006 0.075 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Mg1 O2 176.46(11) . .
O1 Mg1 O3 83.37(9) . 2_667
O2 Mg1 O3 93.27(9) . 2_667
O1 Mg1 O3 97.88(10) . .
O2 Mg1 O3 82.57(10) . .
O3 Mg1 O3 79.63(10) 2_667 .
O1 Mg1 N2 82.55(10) . .
O2 Mg1 N2 100.97(10) . .
O3 Mg1 N2 161.45(11) 2_667 .
O3 Mg1 N2 90.40(10) . .
O1 Mg1 N3 97.15(11) . .
O2 Mg1 N3 82.03(11) . .
O3 Mg1 N3 95.78(10) 2_667 .
O3 Mg1 N3 163.65(11) . .
N2 Mg1 N3 97.90(11) . .
O1 Mg1 Li1 41.75(13) . .
O2 Mg1 Li1 135.05(14) . .
O3 Mg1 Li1 42.08(13) 2_667 .
O3 Mg1 Li1 83.73(15) . .
N2 Mg1 Li1 121.75(14) . .
N3 Mg1 Li1 103.48(15) . .
O1 Mg1 Li1 139.08(15) . 2_667
O2 Mg1 Li1 41.06(14) . 2_667
O3 Mg1 Li1 83.23(13) 2_667 2_667
O3 Mg1 Li1 41.61(13) . 2_667
N2 Mg1 Li1 99.73(13) . 2_667
N3 Mg1 Li1 122.57(15) . 2_667
Li1 Mg1 Li1 112.04(13) . 2_667
O1 Mg1 Mg1 90.83(8) . 2_667
O2 Mg1 Mg1 87.29(8) . 2_667
O3 Mg1 Mg1 39.91(7) 2_667 2_667
O3 Mg1 Mg1 39.72(6) . 2_667
N2 Mg1 Mg1 128.35(10) . 2_667
N3 Mg1 Mg1 133.73(9) . 2_667
Li1 Mg1 Mg1 56.39(13) . 2_667
Li1 Mg1 Mg1 55.64(12) 2_667 2_667
O2 Li1 O1 111.3(3) 2_667 .
O2 Li1 O3 90.0(3) 2_667 2_667
O1 Li1 O3 90.2(2) . 2_667
O2 Li1 N5 137.1(3) 2_667 .
O1 Li1 N5 110.8(3) . .
O3 Li1 N5 81.8(2) 2_667 .
O2 Li1 C40 106.8(3) 2_667 .
O1 Li1 C40 102.4(2) . .
O3 Li1 C40 26.35(12) 2_667 .
N5 Li1 C40 55.70(17) . .
O2 Li1 Mg1 100.0(2) 2_667 .
O1 Li1 Mg1 43.93(13) . .
O3 Li1 Mg1 46.83(13) 2_667 .
N5 Li1 Mg1 104.2(2) . .
C40 Li1 Mg1 64.90(14) . .
O2 Li1 Mg1 43.61(14) 2_667 2_667
O1 Li1 Mg1 103.0(2) . 2_667
O3 Li1 Mg1 46.51(15) 2_667 2_667
N5 Li1 Mg1 117.5(2) . 2_667
C40 Li1 Mg1 66.83(15) . 2_667
Mg1 Li1 Mg1 67.96(13) . 2_667
N2 N1 C2 122.0(3) . .
N4 N3 C30 108.3(3) . .
N4 N3 Mg1 130.6(2) . .
C30 N3 Mg1 120.7(2) . .
N1 N2 C11 110.7(3) . .
N1 N2 Mg1 130.3(2) . .
C11 N2 Mg1 117.33(19) . .
N3 N4 C25 121.7(3) . .
N6 N5 C45 118.5(3) . .
N6 N5 Li1 129.4(3) . .
C45 N5 Li1 110.4(3) . .
N5 N6 C50 113.3(3) . .
C1 O1 Li1 131.8(3) . .
C1 O1 Mg1 133.2(2) . .
Li1 O1 Mg1 94.32(19) . .
C20 O2 Li1 129.5(3) . 2_667
C20 O2 Mg1 133.6(2) . .
Li1 O2 Mg1 95.3(2) 2_667 .
C40 O3 Li1 113.5(3) 2_667 2_667
C40 O3 Mg1 121.8(2) 2_667 2_667
Li1 O3 Mg1 91.10(19) 2_667 2_667
C40 O3 Mg1 128.5(2) 2_667 .
Li1 O3 Mg1 91.9(2) 2_667 .
Mg1 O3 Mg1 100.37(10) 2_667 .
O1 C1 C2 123.3(3) . .
O1 C1 C6 119.0(3) . .
C2 C1 C6 117.7(3) . .
N1 C2 C1 126.6(3) . .
N1 C2 C3 113.4(3) . .
C1 C2 C3 119.9(3) . .
C4 C3 C7 118.4(3) . .
C4 C3 C2 120.1(3) . .
C7 C3 C2 121.5(3) . .
C10 C4 C3 119.5(3) . .
C10 C4 C5 122.2(3) . .
C3 C4 C5 118.3(3) . .
C6 C5 C4 121.6(3) . .
C5 C6 C1 122.3(3) . .
C8 C7 C3 120.2(3) . .
C7 C8 C9 121.2(3) . .
C10 C9 C8 119.8(3) . .
C9 C10 C4 120.8(3) . .
C12 C11 C16 120.3(3) . .
C12 C11 N2 120.4(3) . .
C16 C11 N2 119.4(3) . .
C11 C12 C13 120.3(4) . .
C14 C13 C12 119.2(4) . .
C15 C14 C13 120.7(4) . .
C14 C15 C16 120.8(4) . .
C15 C16 C11 118.7(4) . .
O2 C20 C25 124.3(3) . .
O2 C20 C21 118.4(3) . .
C25 C20 C21 117.4(3) . .
C22 C21 C20 122.0(4) . .
C21 C22 C23 122.1(4) . .
C26 C23 C24 120.2(4) . .
C26 C23 C22 122.0(4) . .
C24 C23 C22 117.7(3) . .
C29 C24 C23 117.4(3) . .
C29 C24 C25 122.3(3) . .
C23 C24 C25 120.3(3) . .
N4 C25 C20 126.8(3) . .
N4 C25 C24 112.7(3) . .
C20 C25 C24 120.5(3) . .
C27 C26 C23 120.8(4) . .
C26 C27 C28 119.5(4) . .
C29 C28 C27 120.7(4) . .
C28 C29 C24 121.3(4) . .
C35 C30 C31 121.5(4) . .
C35 C30 N3 121.1(3) . .
C31 C30 N3 117.4(3) . .
C32 C31 C30 120.2(4) . .
C33 C32 C31 119.1(5) . .
C32 C33 C34 121.4(4) . .
C33 C34 C35 119.9(5) . .
C30 C35 C34 117.9(4) . .
O3 C40 C45 121.2(3) 2_667 .
O3 C40 C41 119.9(3) 2_667 .
C45 C40 C41 118.9(3) . .
O3 C40 Li1 40.13(18) 2_667 .
C45 C40 Li1 81.5(2) . .
C41 C40 Li1 158.7(3) . .
C42 C41 C40 120.8(3) . .
C41 C42 C43 121.7(3) . .
C49 C43 C44 119.4(4) . .
C49 C43 C42 120.8(4) . .
C44 C43 C42 119.8(3) . .
C46 C44 C43 117.2(3) . .
C46 C44 C45 125.5(3) . .
C43 C44 C45 117.3(3) . .
C40 C45 N5 112.4(3) . .
C40 C45 C44 121.4(3) . .
N5 C45 C44 125.8(3) . .
C47 C46 C44 120.9(4) . .
C46 C47 C48 121.5(4) . .
C49 C48 C47 119.6(4) . .
C48 C49 C43 121.5(4) . .
C51 C50 C55 119.8(4) . .
C51 C50 N6 118.5(4) . .
C55 C50 N6 121.5(4) . .
C52 C51 C50 119.9(5) . .
C53 C52 C51 120.5(4) . .
C54 C53 C52 119.8(4) . .
C53 C54 C55 120.0(5) . .
C54 C55 C50 120.0(4) . .
C2D C1D C6D 121.2(6) . .
C1D C2D C3D 119.3(6) . .
C4D C3D C2D 120.4(7) . .
C3D C4D C5D 119.9(7) . .
C4D C5D C6D 118.9(6) . .
C1D C6D C5D 120.2(6) . .
C9D C7D C8D 120.3(5) . .
C7D C8D C9D 119.7(5) . 2_766
C7D C9D C8D 120.1(5) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 2.014(2) .
Mg1 O2 2.023(2) .
Mg1 O3 2.111(2) 2_667
Mg1 O3 2.120(3) .
Mg1 N2 2.207(3) .
Mg1 N3 2.219(3) .
Mg1 Li1 2.895(6) .
Mg1 Li1 2.920(6) 2_667
Mg1 Mg1 3.250(2) 2_667
Li1 O2 1.927(7) 2_667
Li1 O1 1.933(6) .
Li1 O3 1.940(6) 2_667
Li1 N5 2.096(7) .
Li1 C40 2.760(7) .
Li1 Mg1 2.920(6) 2_667
N1 N2 1.277(4) .
N1 C2 1.378(4) .
N3 N4 1.280(4) .
N3 C30 1.457(5) .
N2 C11 1.435(4) .
N4 C25 1.382(4) .
N5 N6 1.266(4) .
N5 C45 1.414(4) .
N6 C50 1.417(5) .
O1 C1 1.305(4) .
O2 C20 1.299(4) .
O2 Li1 1.927(7) 2_667
O3 C40 1.336(4) 2_667
O3 Li1 1.940(6) 2_667
O3 Mg1 2.111(2) 2_667
C1 C2 1.418(4) .
C1 C6 1.428(5) .
C2 C3 1.444(4) .
C3 C4 1.412(5) .
C3 C7 1.419(5) .
C4 C10 1.410(5) .
C4 C5 1.424(5) .
C5 C6 1.352(5) .
C7 C8 1.372(5) .
C8 C9 1.390(5) .
C9 C10 1.368(5) .
C11 C12 1.385(5) .
C11 C16 1.390(5) .
C12 C13 1.385(5) .
C13 C14 1.378(6) .
C14 C15 1.371(7) .
C15 C16 1.389(5) .
C20 C25 1.409(5) .
C20 C21 1.430(5) .
C21 C22 1.357(6) .
C22 C23 1.422(6) .
C23 C26 1.410(5) .
C23 C24 1.407(5) .
C24 C29 1.411(5) .
C24 C25 1.446(5) .
C26 C27 1.369(6) .
C27 C28 1.390(6) .
C28 C29 1.376(5) .
C30 C35 1.368(6) .
C30 C31 1.388(5) .
C31 C32 1.372(6) .
C32 C33 1.365(8) .
C33 C34 1.379(8) .
C34 C35 1.408(6) .
C40 O3 1.336(4) 2_667
C40 C45 1.406(5) .
C40 C41 1.416(5) .
C41 C42 1.355(5) .
C42 C43 1.421(5) .
C43 C49 1.418(5) .
C43 C44 1.423(5) .
C44 C46 1.412(5) .
C44 C45 1.440(5) .
C46 C47 1.376(6) .
C47 C48 1.379(7) .
C48 C49 1.348(6) .
C50 C51 1.380(6) .
C50 C55 1.381(6) .
C51 C52 1.380(6) .
C52 C53 1.372(7) .
C53 C54 1.381(7) .
C54 C55 1.384(6) .
C1D C2D 1.338(9) .
C1D C6D 1.351(7) .
C2D C3D 1.356(11) .
C3D C4D 1.369(11) .
C4D C5D 1.359(9) .
C5D C6D 1.367(8) .
C7D C9D 1.358(7) .
C7D C8D 1.369(7) .
C8D C9D 1.376(7) 2_766
C9D C8D 1.376(7) 2_766
