# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1516410'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   15.539(5)
_cell_length_b                   15.329(5)
_cell_length_c                   24.985(9)
_cell_angle_alpha                90
_cell_angle_beta                 101.664(7)
_cell_angle_gamma                90
_cell_volume                     5828(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1687
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      20.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             2088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.390
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25137
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         25.805
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5581
_reflns_number_gt                3625
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0794P)²+4.5623P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5581
_refine_ls_number_parameters     310
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1568
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


_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
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 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 . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.066

_shelxl_version_number           2013-2


#==END



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / toluene / n-pentane'
_chemical_properties_physical    ', Air-sensitive,Hygroscopic'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1516409'
_audit_update_record             
;
2016-11-10 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H62 Mg2 N6'
_chemical_formula_sum            'C30 H62 Mg2 N6'
_chemical_formula_weight         555.47

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0801(11)
_cell_length_b                   9.6293(13)
_cell_length_c                   11.6216(15)
_cell_angle_alpha                106.2030(19)
_cell_angle_beta                 91.124(2)
_cell_angle_gamma                110.3937(19)
_cell_volume                     807.00(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3220
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9787
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11557
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.369
_diffrn_reflns_theta_max         30.036
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4281
_reflns_number_gt                3692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0459P)²+0.3114P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4281
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1003
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.04834(5) 0.46783(5) 0.62251(3) 0.01374(11) Uani 1 1 d . . . . .
N1 N -0.15174(13) 0.52648(11) 0.54571(9) 0.0147(2) Uani 1 1 d . . . . .
N2 N -0.18746(13) 0.30413(11) 0.67569(9) 0.0147(2) Uani 1 1 d . . . . .
N3 N 0.01028(13) 0.64864(12) 0.78988(9) 0.0159(2) Uani 1 1 d . . . . .
C1 C 0.26442(16) 0.40323(15) 0.69307(11) 0.0174(2) Uani 1 1 d . . . . .
H1A H 0.252(2) 0.315(2) 0.6344(15) 0.027(4) Uiso 1 1 d . . . . .
H1B H 0.356(3) 0.483(2) 0.6784(17) 0.041(5) Uiso 1 1 d . . . . .
C2 C 0.30646(17) 0.39300(17) 0.81070(12) 0.0234(3) Uani 1 1 d . . . . .
H2 H 0.359(2) 0.495(2) 0.8795(15) 0.029(4) Uiso 1 1 d . . . . .
C3 C 0.2813(2) 0.2651(2) 0.84375(15) 0.0324(3) Uani 1 1 d . . . . .
H3A H 0.233(3) 0.158(2) 0.7804(19) 0.050(6) Uiso 1 1 d . . . . .
H3B H 0.311(3) 0.275(2) 0.9283(18) 0.043(5) Uiso 1 1 d . . . . .
C4 C -0.30490(15) 0.37903(14) 0.51175(11) 0.0159(2) Uani 1 1 d . . . . .
H4A H -0.2789(19) 0.3045(17) 0.4469(13) 0.014(3) Uiso 1 1 d . . . . .
H4B H -0.414(2) 0.3867(17) 0.4800(13) 0.018(4) Uiso 1 1 d . . . . .
C5 C -0.35052(15) 0.30515(14) 0.61420(11) 0.0159(2) Uani 1 1 d . . . . .
H5A H -0.4078(19) 0.3618(17) 0.6727(13) 0.015(3) Uiso 1 1 d . . . . .
H5B H -0.437(2) 0.2005(17) 0.5827(13) 0.016(3) Uiso 1 1 d . . . . .
C6 C -0.16054(16) 0.38200(14) 0.80795(11) 0.0174(2) Uani 1 1 d . . . . .
H6A H -0.052(2) 0.3753(18) 0.8419(14) 0.021(4) Uiso 1 1 d . . . . .
H6B H -0.261(2) 0.3310(17) 0.8455(13) 0.019(4) Uiso 1 1 d . . . . .
C7 C -0.13864(16) 0.55293(14) 0.84173(11) 0.0174(2) Uani 1 1 d . . . . .
H7A H -0.250(2) 0.5639(17) 0.8160(13) 0.017(4) Uiso 1 1 d . . . . .
H7B H -0.118(2) 0.5931(18) 0.9290(14) 0.020(4) Uiso 1 1 d . . . . .
C8 C -0.04861(17) 0.74836(14) 0.73470(11) 0.0181(2) Uani 1 1 d . . . . .
H8A H 0.055(2) 0.8132(18) 0.7076(13) 0.019(4) Uiso 1 1 d . . . . .
H8B H -0.090(2) 0.8206(18) 0.7939(14) 0.024(4) Uiso 1 1 d . . . . .
C9 C -0.19473(16) 0.65154(14) 0.62689(11) 0.0165(2) Uani 1 1 d . . . . .
H9A H -0.3108(19) 0.6118(16) 0.6577(12) 0.012(3) Uiso 1 1 d . . . . .
H9B H -0.2104(19) 0.7239(17) 0.5860(13) 0.015(3) Uiso 1 1 d . . . . .
C10 C -0.18228(16) 0.14499(14) 0.65102(11) 0.0171(2) Uani 1 1 d . . . . .
H10 H -0.071(2) 0.1613(17) 0.6980(13) 0.019(4) Uiso 1 1 d . . . . .
C11 C -0.33764(18) 0.03123(16) 0.69115(13) 0.0218(3) Uani 1 1 d . . . . .
H11A H -0.360(2) 0.076(2) 0.7734(17) 0.036(5) Uiso 1 1 d . . . . .
H11B H -0.313(2) -0.059(2) 0.6907(16) 0.035(5) Uiso 1 1 d . . . . .
H11C H -0.447(2) -0.005(2) 0.6371(15) 0.031(4) Uiso 1 1 d . . . . .
C12 C -0.17102(18) 0.07775(15) 0.51744(12) 0.0206(3) Uani 1 1 d . . . . .
H12A H -0.274(2) 0.0662(18) 0.4670(14) 0.024(4) Uiso 1 1 d . . . . .
H12B H -0.163(2) -0.0226(19) 0.5023(14) 0.020(4) Uiso 1 1 d . . . . .
H12C H -0.066(2) 0.1435(19) 0.4918(14) 0.026(4) Uiso 1 1 d . . . . .
C13 C 0.16709(17) 0.74198(15) 0.88602(11) 0.0194(2) Uani 1 1 d . . . . .
H13 H 0.182(2) 0.6655(18) 0.9231(14) 0.021(4) Uiso 1 1 d . . . . .
C14 C 0.1400(2) 0.87346(17) 0.98383(12) 0.0259(3) Uani 1 1 d . . . . .
H14A H 0.139(2) 0.958(2) 0.9533(16) 0.033(5) Uiso 1 1 d . . . . .
H14B H 0.237(2) 0.920(2) 1.0469(17) 0.036(5) Uiso 1 1 d . . . . .
H14C H 0.032(2) 0.837(2) 1.0209(16) 0.033(5) Uiso 1 1 d . . . . .
C15 C 0.33759(18) 0.80786(18) 0.83275(13) 0.0256(3) Uani 1 1 d . . . . .
H15A H 0.358(2) 0.729(2) 0.7720(16) 0.032(4) Uiso 1 1 d . . . . .
H15B H 0.437(2) 0.854(2) 0.8989(16) 0.034(5) Uiso 1 1 d . . . . .
H15C H 0.338(2) 0.893(2) 0.7996(16) 0.033(5) 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 N1 2.1425(10) . ?
Mg1 N1 2.1482(11) 2_566 ?
Mg1 N2 2.2347(11) . ?
Mg1 C1 2.2568(12) . ?
Mg1 N3 2.3273(11) . ?
Mg1 C4 2.8418(13) . ?
Mg1 C4 2.8613(13) 2_566 ?
Mg1 Mg1 3.2152(8) 2_566 ?
N1 C9 1.4599(15) . ?
N1 C4 1.4652(15) . ?
N1 Mg1 2.1482(11) 2_566 ?
N2 C6 1.4839(15) . ?
N2 C5 1.4908(15) . ?
N2 C10 1.4940(15) . ?
N3 C8 1.4866(16) . ?
N3 C7 1.4919(15) . ?
N3 C13 1.5007(16) . ?
C1 C2 1.4402(18) . ?
C1 H1A 0.902(17) . ?
C1 H1B 0.92(2) . ?
C2 C3 1.341(2) . ?
C2 H2 1.020(17) . ?
C3 H3A 1.02(2) . ?
C3 H3B 0.98(2) . ?
C4 C5 1.5384(17) . ?
C4 Mg1 2.8613(13) 2_566 ?
C4 H4A 0.968(15) . ?
C4 H4B 0.981(15) . ?
C5 H5A 0.978(15) . ?
C5 H5B 0.966(15) . ?
C6 C7 1.5259(17) . ?
C6 H6A 0.987(16) . ?
C6 H6B 0.973(16) . ?
C7 H7A 0.993(15) . ?
C7 H7B 0.967(16) . ?
C8 C9 1.5349(17) . ?
C8 H8A 0.975(16) . ?
C8 H8B 0.984(16) . ?
C9 H9A 0.997(14) . ?
C9 H9B 0.986(15) . ?
C10 C12 1.5242(18) . ?
C10 C11 1.5307(17) . ?
C10 H10 0.986(15) . ?
C11 H11A 0.981(18) . ?
C11 H11B 0.952(18) . ?
C11 H11C 0.970(18) . ?
C12 H12A 0.962(16) . ?
C12 H12B 0.959(16) . ?
C12 H12C 0.976(17) . ?
C13 C15 1.5256(18) . ?
C13 C14 1.5306(18) . ?
C13 H13 0.990(16) . ?
C14 H14A 0.976(18) . ?
C14 H14B 0.952(19) . ?
C14 H14C 0.980(18) . ?
C15 H15A 0.950(18) . ?
C15 H15B 0.985(19) . ?
C15 H15C 0.996(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N1 82.94(4) . 2_566 ?
N1 Mg1 N2 82.54(4) . . ?
N1 Mg1 N2 134.15(4) 2_566 . ?
N1 Mg1 C1 176.77(5) . . ?
N1 Mg1 C1 93.90(4) 2_566 . ?
N2 Mg1 C1 99.31(4) . . ?
N1 Mg1 N3 78.79(4) . . ?
N1 Mg1 N3 135.88(4) 2_566 . ?
N2 Mg1 N3 82.68(4) . . ?
C1 Mg1 N3 104.03(4) . . ?
N1 Mg1 C4 30.25(4) . . ?
N1 Mg1 C4 91.38(4) 2_566 . ?
N2 Mg1 C4 57.38(4) . . ?
C1 Mg1 C4 149.81(5) . . ?
N3 Mg1 C4 92.46(4) . . ?
N1 Mg1 C4 90.97(4) . 2_566 ?
N1 Mg1 C4 29.92(4) 2_566 2_566 ?
N2 Mg1 C4 163.95(4) . 2_566 ?
C1 Mg1 C4 86.57(4) . 2_566 ?
N3 Mg1 C4 110.53(4) . 2_566 ?
C4 Mg1 C4 111.37(3) . 2_566 ?
N1 Mg1 Mg1 41.54(3) . 2_566 ?
N1 Mg1 Mg1 41.40(3) 2_566 2_566 ?
N2 Mg1 Mg1 112.26(3) . 2_566 ?
C1 Mg1 Mg1 135.29(4) . 2_566 ?
N3 Mg1 Mg1 110.49(3) . 2_566 ?
C4 Mg1 Mg1 55.97(3) . 2_566 ?
C4 Mg1 Mg1 55.40(3) 2_566 2_566 ?
C9 N1 C4 111.34(9) . . ?
C9 N1 Mg1 114.99(7) . . ?
C4 N1 Mg1 102.31(7) . . ?
C9 N1 Mg1 125.00(8) . 2_566 ?
C4 N1 Mg1 103.09(7) . 2_566 ?
Mg1 N1 Mg1 97.06(4) . 2_566 ?
C6 N2 C5 112.48(9) . . ?
C6 N2 C10 110.00(9) . . ?
C5 N2 C10 113.29(9) . . ?
C6 N2 Mg1 99.94(7) . . ?
C5 N2 Mg1 107.63(7) . . ?
C10 N2 Mg1 112.75(7) . . ?
C8 N3 C7 110.73(9) . . ?
C8 N3 C13 112.22(10) . . ?
C7 N3 C13 109.53(9) . . ?
C8 N3 Mg1 102.81(7) . . ?
C7 N3 Mg1 103.76(7) . . ?
C13 N3 Mg1 117.34(7) . . ?
C2 C1 Mg1 130.63(9) . . ?
C2 C1 H1A 111.3(11) . . ?
Mg1 C1 H1A 101.1(11) . . ?
C2 C1 H1B 109.4(12) . . ?
Mg1 C1 H1B 94.1(12) . . ?
H1A C1 H1B 107.6(15) . . ?
C3 C2 C1 128.39(14) . . ?
C3 C2 H2 114.4(10) . . ?
C1 C2 H2 117.1(10) . . ?
C2 C3 H3A 119.9(12) . . ?
C2 C3 H3B 119.8(12) . . ?
H3A C3 H3B 120.3(16) . . ?
N1 C4 C5 114.27(10) . . ?
N1 C4 Mg1 47.44(5) . . ?
C5 C4 Mg1 82.06(6) . . ?
N1 C4 Mg1 46.99(5) . 2_566 ?
C5 C4 Mg1 150.39(8) . 2_566 ?
Mg1 C4 Mg1 68.63(3) . 2_566 ?
N1 C4 H4A 108.8(9) . . ?
C5 C4 H4A 106.6(8) . . ?
Mg1 C4 H4A 87.0(8) . . ?
Mg1 C4 H4A 68.8(8) 2_566 . ?
N1 C4 H4B 113.4(9) . . ?
C5 C4 H4B 107.6(9) . . ?
Mg1 C4 H4B 160.5(9) . . ?
Mg1 C4 H4B 101.6(9) 2_566 . ?
H4A C4 H4B 105.6(12) . . ?
N2 C5 C4 110.87(9) . . ?
N2 C5 H5A 110.0(9) . . ?
C4 C5 H5A 110.1(9) . . ?
N2 C5 H5B 110.1(9) . . ?
C4 C5 H5B 110.2(9) . . ?
H5A C5 H5B 105.3(12) . . ?
N2 C6 C7 113.70(10) . . ?
N2 C6 H6A 107.6(9) . . ?
C7 C6 H6A 108.5(9) . . ?
N2 C6 H6B 111.0(9) . . ?
C7 C6 H6B 106.7(9) . . ?
H6A C6 H6B 109.2(12) . . ?
N3 C7 C6 113.69(10) . . ?
N3 C7 H7A 108.5(9) . . ?
C6 C7 H7A 110.9(9) . . ?
N3 C7 H7B 109.7(9) . . ?
C6 C7 H7B 107.0(9) . . ?
H7A C7 H7B 106.8(12) . . ?
N3 C8 C9 111.95(10) . . ?
N3 C8 H8A 107.2(9) . . ?
C9 C8 H8A 109.5(9) . . ?
N3 C8 H8B 112.2(9) . . ?
C9 C8 H8B 109.8(9) . . ?
H8A C8 H8B 106.0(13) . . ?
N1 C9 C8 111.80(9) . . ?
N1 C9 H9A 112.2(8) . . ?
C8 C9 H9A 109.0(8) . . ?
N1 C9 H9B 112.4(8) . . ?
C8 C9 H9B 107.2(9) . . ?
H9A C9 H9B 103.9(11) . . ?
N2 C10 C12 110.17(10) . . ?
N2 C10 C11 114.34(10) . . ?
C12 C10 C11 110.23(11) . . ?
N2 C10 H10 104.6(9) . . ?
C12 C10 H10 108.4(9) . . ?
C11 C10 H10 108.8(9) . . ?
C10 C11 H11A 112.6(11) . . ?
C10 C11 H11B 110.4(11) . . ?
H11A C11 H11B 106.8(15) . . ?
C10 C11 H11C 111.9(10) . . ?
H11A C11 H11C 108.2(14) . . ?
H11B C11 H11C 106.6(15) . . ?
C10 C12 H12A 111.8(9) . . ?
C10 C12 H12B 110.1(9) . . ?
H12A C12 H12B 108.1(13) . . ?
C10 C12 H12C 111.6(10) . . ?
H12A C12 H12C 107.8(13) . . ?
H12B C12 H12C 107.2(13) . . ?
N3 C13 C15 111.93(10) . . ?
N3 C13 C14 114.07(11) . . ?
C15 C13 C14 109.45(11) . . ?
N3 C13 H13 104.4(9) . . ?
C15 C13 H13 107.5(9) . . ?
C14 C13 H13 109.2(9) . . ?
C13 C14 H14A 112.0(10) . . ?
C13 C14 H14B 110.0(11) . . ?
H14A C14 H14B 104.9(15) . . ?
C13 C14 H14C 112.6(10) . . ?
H14A C14 H14C 109.8(14) . . ?
H14B C14 H14C 107.2(15) . . ?
C13 C15 H15A 111.3(11) . . ?
C13 C15 H15B 107.6(10) . . ?
H15A C15 H15B 108.9(15) . . ?
C13 C15 H15C 112.9(10) . . ?
H15A C15 H15C 109.6(14) . . ?
H15B C15 H15C 106.4(14) . . ?

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
Mg1 C1 C2 C3 107.65(16) . . . . ?
C9 N1 C4 C5 -71.63(12) . . . . ?
Mg1 N1 C4 C5 51.71(10) . . . . ?
Mg1 N1 C4 C5 152.07(8) 2_566 . . . ?
C9 N1 C4 Mg1 -123.34(10) . . . . ?
Mg1 N1 C4 Mg1 100.37(6) 2_566 . . . ?
C9 N1 C4 Mg1 136.30(10) . . . 2_566 ?
Mg1 N1 C4 Mg1 -100.37(6) . . . 2_566 ?
C6 N2 C5 C4 124.54(10) . . . . ?
C10 N2 C5 C4 -109.93(11) . . . . ?
Mg1 N2 C5 C4 15.42(11) . . . . ?
N1 C4 C5 N2 -47.32(13) . . . . ?
Mg1 C4 C5 N2 -11.61(8) . . . . ?
Mg1 C4 C5 N2 -3.4(2) 2_566 . . . ?
C5 N2 C6 C7 -60.53(13) . . . . ?
C10 N2 C6 C7 172.17(9) . . . . ?
Mg1 N2 C6 C7 53.39(10) . . . . ?
C8 N3 C7 C6 133.24(11) . . . . ?
C13 N3 C7 C6 -102.48(11) . . . . ?
Mg1 N3 C7 C6 23.57(11) . . . . ?
N2 C6 C7 N3 -56.74(13) . . . . ?
C7 N3 C8 C9 -63.81(12) . . . . ?
C13 N3 C8 C9 173.46(9) . . . . ?
Mg1 N3 C8 C9 46.48(10) . . . . ?
C4 N1 C9 C8 133.98(10) . . . . ?
Mg1 N1 C9 C8 18.22(12) . . . . ?
Mg1 N1 C9 C8 -101.25(10) 2_566 . . . ?
N3 C8 C9 N1 -45.88(13) . . . . ?
C6 N2 C10 C12 -168.27(10) . . . . ?
C5 N2 C10 C12 64.88(12) . . . . ?
Mg1 N2 C10 C12 -57.68(11) . . . . ?
C6 N2 C10 C11 66.95(13) . . . . ?
C5 N2 C10 C11 -59.90(13) . . . . ?
Mg1 N2 C10 C11 177.54(8) . . . . ?
C8 N3 C13 C15 -71.86(13) . . . . ?
C7 N3 C13 C15 164.74(11) . . . . ?
Mg1 N3 C13 C15 46.87(13) . . . . ?
C8 N3 C13 C14 53.10(14) . . . . ?
C7 N3 C13 C14 -70.30(13) . . . . ?
Mg1 N3 C13 C14 171.83(9) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-2

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
