#------------------------------------------------------------------------------
#$Date: 2017-03-05 07:13:20 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/16/7041669.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_7041669
loop_
_publ_author_name
'Schnitzler, S.'
'Cui, P.'
'Spaniol, T. P.'
'Okuda, J.'
_publ_section_title
;
 Molecular magnesium hydrides supported by an anionic
 triazacyclononane-type ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1761
_journal_page_last               1765
_journal_paper_doi               10.1039/c6dt04654a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C40 H90 Al2 Mg2 N6, C7 H8, C7 H8'
_chemical_formula_sum            'C54 H106 Al2 Mg2 N6'
_chemical_formula_weight         942.02
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    ', Air-sensitive,Hygroscopic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-11-10 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.664(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.539(5)
_cell_length_b                   15.329(5)
_cell_length_c                   24.985(9)
_cell_measurement_reflns_used    1687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.33
_cell_volume                     5828(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            25137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_min         1.664
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF / toluene / n-pentane'
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.320
_refine_diff_density_max         1.116
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0794P)²+4.5623P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3625
_reflns_number_total             5581
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04654a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7041669--7041670.cif.'
_cod_original_cell_volume        5828(4)
_cod_database_code               7041669
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.966
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.05217(6) 0.89220(6) 0.40968(3) 0.0191(2) Uani 1 1 d . . . . .
Mg1 Mg 0.02614(6) 0.93186(6) 0.53801(4) 0.0172(2) Uani 1 1 d . . . . .
H1 H 0.023(2) 0.993(2) 0.4092(12) 0.029(9) Uiso 1 1 d . . . . .
H2 H -0.074(2) 0.965(2) 0.4852(12) 0.037(9) Uiso 1 1 d . . . . .
N1 N 0.08630(16) 0.85052(15) 0.48443(9) 0.0195(5) Uani 1 1 d . . . . .
N2 N -0.02479(18) 0.80063(16) 0.56085(10) 0.0266(6) Uani 1 1 d . . . . .
N3 N 0.14504(16) 0.88924(15) 0.60177(9) 0.0209(6) Uani 1 1 d . . . . .
C1 C 0.0579(2) 0.75894(18) 0.48819(12) 0.0255(7) Uani 1 1 d . . . . .
H1A H 0.1045 0.7265 0.5133 0.031 Uiso 1 1 calc R U . . .
H1B H 0.0501 0.7314 0.4517 0.031 Uiso 1 1 calc R U . . .
C2 C -0.0281(2) 0.7519(2) 0.50882(12) 0.0279(7) Uani 1 1 d . . . . .
H2A H -0.0768 0.7752 0.4806 0.033 Uiso 1 1 calc R U . . .
H2B H -0.0407 0.6897 0.5146 0.033 Uiso 1 1 calc R U . . .
C3 C 0.0433(2) 0.7629(2) 0.60543(12) 0.0296(8) Uani 1 1 d . . . . .
H3A H 0.0788 0.7201 0.5895 0.036 Uiso 1 1 calc R U . . .
H3B H 0.0139 0.7312 0.6313 0.036 Uiso 1 1 calc R U . . .
C4 C 0.1033(2) 0.8306(2) 0.63623(12) 0.0267(7) Uani 1 1 d . . . . .
H4A H 0.0693 0.8666 0.6575 0.032 Uiso 1 1 calc R U . . .
H4B H 0.1501 0.8007 0.6626 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2033(2) 0.8416(2) 0.57054(11) 0.0239(7) Uani 1 1 d . . . . .
H5A H 0.1977 0.7780 0.5760 0.029 Uiso 1 1 calc R U . . .
H5B H 0.2652 0.8581 0.5851 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1801(2) 0.86188(19) 0.50919(11) 0.0211(7) Uani 1 1 d . . . . .
H6A H 0.1971 0.9229 0.5034 0.025 Uiso 1 1 calc R U . . .
H6B H 0.2152 0.8234 0.4900 0.025 Uiso 1 1 calc R U . . .
C7 C -0.1108(2) 0.8020(2) 0.58036(16) 0.0399(9) Uani 1 1 d . . . . .
H7 H -0.0978 0.8265 0.6182 0.048 Uiso 1 1 calc R U . . .
C8 C -0.1783(3) 0.8593(3) 0.54752(16) 0.0492(10) Uani 1 1 d . . . . .
H8A H -0.1545 0.9183 0.5465 0.074 Uiso 1 1 calc R U . . .
H8B H -0.2303 0.8610 0.5641 0.074 Uiso 1 1 calc R U . . .
H8C H -0.1948 0.8363 0.5102 0.074 Uiso 1 1 calc R U . . .
C9 C -0.1480(3) 0.7097(2) 0.58474(17) 0.0502(11) Uani 1 1 d . . . . .
H9A H -0.1679 0.6855 0.5480 0.075 Uiso 1 1 calc R U . . .
H9B H -0.1977 0.7127 0.6034 0.075 Uiso 1 1 calc R U . . .
H9C H -0.1021 0.6722 0.6056 0.075 Uiso 1 1 calc R U . . .
C10 C 0.1931(2) 0.9602(2) 0.63773(11) 0.0261(7) Uani 1 1 d . . . . .
H10 H 0.1476 0.9939 0.6522 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2590(2) 0.9261(2) 0.68743(12) 0.0315(8) Uani 1 1 d . . . . .
H11A H 0.2274 0.8952 0.7119 0.047 Uiso 1 1 calc R U . . .
H11B H 0.2914 0.9753 0.7069 0.047 Uiso 1 1 calc R U . . .
H11C H 0.3003 0.8861 0.6752 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2375(2) 1.0239(2) 0.60578(12) 0.0291(7) Uani 1 1 d . . . . .
H12A H 0.2868 0.9950 0.5940 0.044 Uiso 1 1 calc R U . . .
H12B H 0.2593 1.0740 0.6290 0.044 Uiso 1 1 calc R U . . .
H12C H 0.1952 1.0441 0.5736 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1592(2) 0.8881(2) 0.37704(12) 0.0264(7) Uani 1 1 d . . . . .
H13A H 0.2010 0.9322 0.3959 0.032 Uiso 1 1 calc R U . . .
H13B H 0.1869 0.8302 0.3854 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1479(2) 0.9035(2) 0.31480(12) 0.0277(7) Uani 1 1 d . . . . .
H14 H 0.1013 0.8626 0.2960 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2305(2) 0.8853(2) 0.29310(14) 0.0381(9) Uani 1 1 d . . . . .
H15A H 0.2179 0.8923 0.2533 0.057 Uiso 1 1 calc R U . . .
H15B H 0.2502 0.8255 0.3025 0.057 Uiso 1 1 calc R U . . .
H15C H 0.2766 0.9264 0.3095 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1170(3) 0.9950(3) 0.29953(16) 0.0622(14) Uani 1 1 d . . . . .
H16A H 0.1578 1.0368 0.3208 0.093 Uiso 1 1 calc R U . . .
H16B H 0.0582 1.0033 0.3073 0.093 Uiso 1 1 calc R U . . .
H16C H 0.1148 1.0043 0.2605 0.093 Uiso 1 1 calc R U . . .
C17 C -0.0535(2) 0.8312(2) 0.36680(12) 0.0275(7) Uani 1 1 d . . . . .
H17 H -0.1028 0.8665 0.3518 0.033 Uiso 1 1 calc R U . . .
C18 C -0.0624(2) 0.7329(2) 0.35581(12) 0.0297(8) Uani 1 1 d . . . . .
H18 H -0.0642 0.7037 0.3914 0.036 Uiso 1 1 calc R U . . .
C19 C 0.0155(3) 0.6955(2) 0.33516(15) 0.0438(10) Uani 1 1 d . . . . .
H19A H 0.0208 0.7249 0.3011 0.066 Uiso 1 1 calc R U . . .
H19B H 0.0065 0.6329 0.3284 0.066 Uiso 1 1 calc R U . . .
H19C H 0.0693 0.7047 0.3627 0.066 Uiso 1 1 calc R U . . .
C20 C -0.1477(3) 0.7097(2) 0.31601(15) 0.0489(11) Uani 1 1 d . . . . .
H20A H -0.1474 0.7363 0.2804 0.073 Uiso 1 1 calc R U . . .
H20B H -0.1979 0.7318 0.3302 0.073 Uiso 1 1 calc R U . . .
H20C H -0.1523 0.6462 0.3120 0.073 Uiso 1 1 calc R U . . .
C200 C 0.0000 0.4750(4) 0.2500 0.084(2) Uani 1 2 d S T P . .
H20D H -0.0151 0.4963 0.2123 0.127 Uiso 0.5 1 calc R U P . .
H20E H 0.0585 0.4963 0.2673 0.127 Uiso 0.5 1 calc R U P . .
H20F H -0.0434 0.4963 0.2704 0.127 Uiso 0.5 1 calc R U P . .
C201 C 0.0000 0.3768(3) 0.2500 0.0388(13) Uani 1 2 d S T P . .
C202 C 0.0779(2) 0.3301(2) 0.26506(13) 0.0344(8) Uani 1 1 d . . . . .
H202 H 0.1320 0.3605 0.2754 0.041 Uiso 1 1 calc R U . . .
C203 C 0.0776(2) 0.2411(2) 0.26522(12) 0.0324(8) Uani 1 1 d . . . . .
H203 H 0.1313 0.2101 0.2759 0.039 Uiso 1 1 calc R U . . .
C204 C 0.0000 0.1959(3) 0.2500 0.0333(11) Uani 1 2 d S T P . .
H204 H 0.0000 0.1340 0.2500 0.040 Uiso 1 2 calc R U P . .
C100 C -0.0943(7) 0.4948(5) 0.4068(4) 0.061(3) Uani 0.5 1 d D . P A -1
H10A H -0.1410 0.4515 0.4057 0.092 Uiso 0.5 1 calc R U P A -1
H10B H -0.0577 0.4784 0.3807 0.092 Uiso 0.5 1 calc R U P A -1
H10C H -0.1205 0.5522 0.3971 0.092 Uiso 0.5 1 calc R U P A -1
C101 C -0.0388(5) 0.4983(4) 0.4631(3) 0.0362(17) Uiso 0.5 1 d D . P A -1
C102 C 0.0516(5) 0.5136(5) 0.4693(4) 0.0341(18) Uiso 0.5 1 d D . P A -1
H102 H 0.0777 0.5213 0.4384 0.041 Uiso 0.5 1 calc R U P A -1
C103 C 0.1024(6) 0.5171(5) 0.5223(4) 0.047(2) Uiso 0.5 1 d D . P A -1
H103 H 0.1635 0.5287 0.5269 0.057 Uiso 0.5 1 calc R U P A -1
C104 C 0.0683(7) 0.5046(6) 0.5669(4) 0.049(3) Uiso 0.5 1 d D . P A -1
H104 H 0.1052 0.5053 0.6022 0.059 Uiso 0.5 1 calc R U P A -1
C105 C -0.0199(6) 0.4911(5) 0.5611(3) 0.0454(19) Uiso 0.5 1 d D . P A -1
H105 H -0.0446 0.4847 0.5927 0.054 Uiso 0.5 1 calc R U P A -1
C106 C -0.0747(6) 0.4863(5) 0.5088(4) 0.0327(18) Uiso 0.5 1 d D . P A -1
H106 H -0.1358 0.4750 0.5051 0.039 Uiso 0.5 1 calc R U P A -1
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'
N N 0.0061 0.0033 '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'
Al Al 0.0645 0.0514 '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
N1 Al1 C13 107.13(12) . .
N1 Al1 C17 113.31(12) . .
C13 Al1 C17 115.32(14) . .
N1 Al1 Mg1 86.53(8) . 5_576
C13 Al1 Mg1 125.90(10) . 5_576
C17 Al1 Mg1 105.23(10) . 5_576
N1 Al1 H1 110.2(10) . .
C13 Al1 H1 106.2(11) . .
C17 Al1 H1 104.4(11) . .
Mg1 Al1 H1 26.2(10) 5_576 .
N1 Mg1 N2 82.07(10) . .
N1 Mg1 N3 82.95(9) . .
N2 Mg1 N3 81.09(10) . .
N1 Mg1 Mg1 96.37(8) . 5_576
N2 Mg1 Mg1 138.89(9) . 5_576
N3 Mg1 Mg1 139.77(9) . 5_576
N1 Mg1 C6 30.62(9) . .
N2 Mg1 C6 94.76(10) . .
N3 Mg1 C6 57.59(8) . .
Mg1 Mg1 C6 104.51(7) 5_576 .
N1 Mg1 Al1 160.42(7) . 5_576
N2 Mg1 Al1 116.35(8) . 5_576
N3 Mg1 Al1 105.47(7) . 5_576
Mg1 Mg1 Al1 65.65(4) 5_576 5_576
C6 Mg1 Al1 142.85(7) . 5_576
N1 Mg1 H2 96.8(9) . .
N2 Mg1 H2 97.8(10) . .
N3 Mg1 H2 178.8(10) . .
Mg1 Mg1 H2 41.4(10) 5_576 .
C6 Mg1 H2 122.5(9) . .
Al1 Mg1 H2 75.1(9) 5_576 .
C6 N1 C1 111.6(2) . .
C6 N1 Al1 114.77(18) . .
C1 N1 Al1 110.23(17) . .
C6 N1 Mg1 100.69(17) . .
C1 N1 Mg1 109.53(18) . .
Al1 N1 Mg1 109.60(11) . .
C3 N2 C2 110.6(2) . .
C3 N2 C7 107.8(2) . .
C2 N2 C7 114.2(3) . .
C3 N2 Mg1 107.47(19) . .
C2 N2 Mg1 100.17(17) . .
C7 N2 Mg1 116.33(19) . .
C4 N3 C5 112.8(2) . .
C4 N3 C10 108.3(2) . .
C5 N3 C10 112.5(2) . .
C4 N3 Mg1 101.06(18) . .
C5 N3 Mg1 105.40(16) . .
C10 N3 Mg1 116.33(17) . .
N1 C1 C2 112.3(2) . .
N1 C1 H1A 109.1 . .
C2 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C2 C1 H1B 109.1 . .
H1A C1 H1B 107.9 . .
N2 C2 C1 112.3(2) . .
N2 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N2 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 112.9(3) . .
N2 C3 H3A 109.0 . .
C4 C3 H3A 109.0 . .
N2 C3 H3B 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
N3 C4 C3 114.9(2) . .
N3 C4 H4A 108.5 . .
C3 C4 H4A 108.5 . .
N3 C4 H4B 108.5 . .
C3 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
N3 C5 C6 112.1(2) . .
N3 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N3 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
N1 C6 C5 114.1(2) . .
N1 C6 Mg1 48.69(13) . .
C5 C6 Mg1 82.14(16) . .
N1 C6 H6A 108.7 . .
C5 C6 H6A 108.7 . .
Mg1 C6 H6A 86.8 . .
N1 C6 H6B 108.7 . .
C5 C6 H6B 108.7 . .
Mg1 C6 H6B 157.1 . .
H6A C6 H6B 107.6 . .
C8 C7 N2 113.7(3) . .
C8 C7 C9 110.5(3) . .
N2 C7 C9 112.3(3) . .
C8 C7 H7 106.6 . .
N2 C7 H7 106.6 . .
C9 C7 H7 106.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 C12 112.0(2) . .
N3 C10 C11 114.0(2) . .
C12 C10 C11 110.2(3) . .
N3 C10 H10 106.7 . .
C12 C10 H10 106.7 . .
C11 C10 H10 106.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 Al1 118.1(2) . .
C14 C13 H13A 107.8 . .
Al1 C13 H13A 107.8 . .
C14 C13 H13B 107.8 . .
Al1 C13 H13B 107.8 . .
H13A C13 H13B 107.1 . .
C16 C14 C15 109.3(3) . .
C16 C14 C13 111.2(3) . .
C15 C14 C13 113.5(3) . .
C16 C14 H14 107.5 . .
C15 C14 H14 107.5 . .
C13 C14 H14 107.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 Al1 126.1(2) . .
C18 C17 H17 116.9 . .
Al1 C17 H17 116.9 . .
C19 C18 C20 109.6(3) . .
C19 C18 C17 112.4(3) . .
C20 C18 C17 112.4(3) . .
C19 C18 H18 107.4 . .
C20 C18 H18 107.4 . .
C17 C18 H18 107.4 . .
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 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C201 C200 H20D 109.5 . .
C201 C200 H20E 109.5 . .
H20D C200 H20E 109.5 . .
C201 C200 H20F 109.5 . .
H20D C200 H20F 109.5 . .
H20E C200 H20F 109.5 . .
C202 C201 C202 118.0(4) 2 .
C202 C201 C200 121.0(2) 2 .
C202 C201 C200 121.0(2) . .
C203 C202 C201 120.8(4) . .
C203 C202 H202 119.6 . .
C201 C202 H202 119.6 . .
C202 C203 C204 120.4(4) . .
C202 C203 H203 119.8 . .
C204 C203 H203 119.8 . .
C203 C204 C203 119.6(5) . 2
C203 C204 H204 120.2 . .
C203 C204 H204 120.2 2 .
C101 C100 H10A 109.5 . .
C101 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C101 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
C106 C101 C102 119.6(7) . .
C106 C101 C100 121.4(8) . .
C102 C101 C100 119.0(8) . .
C103 C102 C101 118.2(7) . .
C103 C102 H102 120.9 . .
C101 C102 H102 120.9 . .
C104 C103 C102 122.6(9) . .
C104 C103 H103 118.7 . .
C102 C103 H103 118.7 . .
C103 C104 C105 119.5(10) . .
C103 C104 H104 120.3 . .
C105 C104 H104 120.3 . .
C104 C105 C106 120.8(8) . .
C104 C105 H105 119.6 . .
C106 C105 H105 119.6 . .
C101 C106 C105 119.3(8) . .
C101 C106 H106 120.3 . .
C105 C106 H106 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.943(2) .
Al1 C13 1.995(3) .
Al1 C17 2.002(3) .
Al1 Mg1 3.3325(15) 5_576
Al1 H1 1.61(3) .
Mg1 N1 2.174(3) .
Mg1 N2 2.276(3) .
Mg1 N3 2.278(3) .
Mg1 Mg1 2.8300(19) 5_576
Mg1 C6 2.844(3) .
Mg1 Al1 3.3325(15) 5_576
Mg1 H2 1.89(3) .
N1 C6 1.474(4) .
N1 C1 1.480(4) .
N2 C3 1.490(4) .
N2 C2 1.491(4) .
N2 C7 1.513(4) .
N3 C4 1.482(4) .
N3 C5 1.499(4) .
N3 C10 1.508(4) .
C1 C2 1.531(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.499(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.534(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.482(5) .
C7 C9 1.540(5) .
C7 H7 1.0000 .
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 C12 1.514(4) .
C10 C11 1.532(4) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.547(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C16 1.506(5) .
C14 C15 1.516(5) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.533(4) .
C17 H17 0.9500 .
C18 C19 1.521(5) .
C18 C20 1.528(5) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C200 C201 1.505(7) .
C200 H20D 0.9800 .
C200 H20E 0.9800 .
C200 H20F 0.9800 .
C201 C202 1.391(4) 2
C201 C202 1.391(4) .
C202 C203 1.365(5) .
C202 H202 0.9500 .
C203 C204 1.375(4) .
C203 H203 0.9500 .
C204 C203 1.375(4) 2
C204 H204 0.9500 .
C100 C101 1.494(10) .
C100 H10A 0.9800 .
C100 H10B 0.9800 .
C100 H10C 0.9800 .
C101 C106 1.383(9) .
C101 C102 1.402(10) .
C102 C103 1.398(10) .
C102 H102 0.9500 .
C103 C104 1.340(11) .
C103 H103 0.9500 .
C104 C105 1.364(11) .
C104 H104 0.9500 .
C105 C106 1.410(10) .
C105 H105 0.9500 .
C106 H106 0.9500 .
