# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Mg3HAN
_database_code_depnum_ccdc_archive 'CCDC 1047819'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C111 H135 Mg3 N12, 1(C7 H8)'
_chemical_formula_sum            'C118 H143 Mg3 N12'
_chemical_formula_weight         1802.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         C183H135N12Mg3
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   15.9267(3)
_cell_length_b                   15.9267(3)
_cell_length_c                   24.0860(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5291.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11457
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      27.9950
_cell_measurement_theta_min      3.8810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1942
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44033
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.383
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -54.00   76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509    0.0000  -90.0000 130

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   90.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   77.0000   60.0000 101

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00    7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  -77.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00   96.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509 -178.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  -48.00   51.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571   77.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  6 omega  -95.00  -60.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  178.0000   30.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0246075000
_diffrn_orient_matrix_UB_12      -0.0212314000
_diffrn_orient_matrix_UB_13      -0.0251804000
_diffrn_orient_matrix_UB_21      -0.0447812000
_diffrn_orient_matrix_UB_22      -0.0231403000
_diffrn_orient_matrix_UB_23      0.0144631000
_diffrn_orient_matrix_UB_31      -0.0058359000
_diffrn_orient_matrix_UB_32      0.0407037000
_diffrn_orient_matrix_UB_33      -0.0048953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             3690
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.118
_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)+(0.0551P)²+4.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1548
_refine_special_details          
'A toluene solvate molecule disordered over six positions was located on a special position. This molecule was modeled free from special position constraints (part -1)with 1/6th occupancy; the C6 ring modeled as a regular hexagon (afix 66) with constrained C-C bond lengths (dfix) of 1.390 A for the aromatic ring and 1.498 A C-Me bond and was left isotropic.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C30-C24
 1.52 with sigma of 0.02
 C29-C30 = C30-C25
 2.5 with sigma of 0.02
3. Others
 Fixed Sof: C24(0.16667) C29(0.16667) H29(0.16667) C28(0.16667) H28(0.16667)
 C27(0.16667) H27(0.16667) C26(0.16667) H26(0.16667) C25(0.16667) H25(0.16667)
 C30(0.16667) H30A(0.16667) H30B(0.16667) H30C(0.16667)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C14(H14), C15(H15), C16(H16),
 C29(H29), C28(H28), C27(H27), C26(H26), C25(H25)
4.c Fitted hexagon refined as free rotating group:
 C24(C29,C28,C27,C26,C25)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70004(6) 0.10011(6) 0.7500 0.0255(2) Uani 1 2 d S T P . .
N1 N 0.78423(16) 0.25024(16) 0.7500 0.0283(5) Uani 1 2 d S T P . .
N2 N 0.58986(16) 0.13339(16) 0.7500 0.0278(5) Uani 1 2 d S T P . .
N3 N 0.72886(12) 0.03253(12) 0.68684(7) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.72890(19) 0.2932(2) 0.7500 0.0267(6) Uani 1 2 d S T P . .
C2 C 0.62521(19) 0.23070(19) 0.7500 0.0265(6) Uani 1 2 d S T P . .
C3 C 0.4894(2) 0.07564(19) 0.7500 0.0282(6) Uani 1 2 d S T P . .
C4 C 0.4474(2) -0.0252(2) 0.7500 0.0351(7) Uani 1 2 d S T P . .
H4 H 0.4881 -0.0530 0.7500 0.042 Uiso 1 2 calc RS T P . .
C5 C 0.3480(2) -0.0852(2) 0.7500 0.0381(7) Uani 1 2 d S T P . .
H5 H 0.3208 -0.1536 0.7500 0.046 Uiso 1 2 calc RS T P . .
C6 C 0.2876(2) -0.0453(2) 0.7500 0.0356(7) Uani 1 2 d S T P . .
H6 H 0.2192 -0.0865 0.7500 0.043 Uiso 1 2 calc RS T P . .
C7 C 0.3273(2) 0.0542(2) 0.7500 0.0315(6) Uani 1 2 d S T P . .
H7 H 0.2857 0.0810 0.7500 0.038 Uiso 1 2 calc RS T P . .
C8 C 0.4284(2) 0.1164(2) 0.7500 0.0284(6) Uani 1 2 d S T P . .
C9 C 0.79193(14) 0.00207(14) 0.69691(9) 0.0304(4) Uani 1 1 d . . . . .
C10 C 0.8241(2) -0.0058(2) 0.7500 0.0305(6) Uani 1 2 d S T P . .
H10 H 0.8764 -0.0185 0.7500 0.037 Uiso 1 2 calc RS T P . .
C11 C 0.83374(17) -0.02790(18) 0.64914(10) 0.0427(6) Uani 1 1 d . . . . .
H11A H 0.8076 -0.0982 0.6503 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.9045 0.0054 0.6525 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.8161 -0.0103 0.6138 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.69300(15) 0.02790(16) 0.63106(9) 0.0328(5) Uani 1 1 d . . . . .
C13 C 0.61764(16) -0.06005(17) 0.61029(10) 0.0388(5) Uani 1 1 d . . . . .
C14 C 0.58112(19) -0.0601(2) 0.55739(11) 0.0515(7) Uani 1 1 d . . . . .
H14 H 0.5299 -0.1190 0.5428 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6176(2) 0.0229(2) 0.52599(11) 0.0596(7) Uani 1 1 d . . . . .
H15 H 0.5917 0.0212 0.4902 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6917(2) 0.1084(2) 0.54667(11) 0.0535(7) Uani 1 1 d . . . . .
H16 H 0.7170 0.1654 0.5246 0.064 Uiso 1 1 calc R . . . .
C17 C 0.73061(17) 0.11359(18) 0.59916(10) 0.0412(5) Uani 1 1 d . . . . .
C18 C 0.57503(16) -0.15484(17) 0.64225(10) 0.0407(5) Uani 1 1 d . . . . .
H18 H 0.6097 -0.1419 0.6786 0.049 Uiso 1 1 calc R . . . .
C19 C 0.46711(19) -0.1957(2) 0.65408(14) 0.0576(7) Uani 1 1 d . . . . .
H19A H 0.4575 -0.1457 0.6718 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.4439 -0.2517 0.6789 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.4308 -0.2159 0.6191 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.5885(2) -0.23102(19) 0.61099(13) 0.0560(7) Uani 1 1 d . . . . .
H20A H 0.5500 -0.2493 0.5768 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.5669 -0.2884 0.6345 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.6571 -0.2041 0.6017 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.81394(19) 0.20900(18) 0.61877(11) 0.0493(6) Uani 1 1 d . . . . .
H21 H 0.8217 0.2027 0.6595 0.059 Uiso 1 1 calc R . . . .
C22 C 0.9087(2) 0.2306(3) 0.59081(16) 0.0798(10) Uani 1 1 d . . . . .
H22A H 0.9230 0.1790 0.5996 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.9615 0.2928 0.6044 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.9025 0.2341 0.5505 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.7957(3) 0.2939(2) 0.61099(13) 0.0678(9) Uani 1 1 d . . . . .
H23A H 0.7932 0.3056 0.5713 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.8484 0.3521 0.6283 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.7340 0.2782 0.6284 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.9241(18) -0.0421(5) 0.5010(7) 0.046(4) Uiso 0.1667 1 d D . . A -1
C29 C 0.9989(17) -0.0632(6) 0.5000(9) 0.045(4) Uiso 0.1667 1 d DG . . A -1
H29 H 0.9844 -0.1288 0.4998 0.054 Uiso 0.1667 1 calc R . . A -1
C28 C 1.0948(17) 0.0115(11) 0.4992(12) 0.061(6) Uiso 0.1667 1 d G . . A -1
H28 H 1.1458 -0.0029 0.4985 0.073 Uiso 0.1667 1 calc R . . A -1
C27 C 1.1159(19) 0.1074(8) 0.4995(12) 0.060(6) Uiso 0.1667 1 d G . . A -1
H27 H 1.1814 0.1585 0.4990 0.072 Uiso 0.1667 1 calc R . . A -1
C26 C 1.041(2) 0.1286(4) 0.5006(9) 0.056(5) Uiso 0.1667 1 d G . . A -1
H26 H 1.0556 0.1941 0.5008 0.067 Uiso 0.1667 1 calc R . . A -1
C25 C 0.945(2) 0.0538(7) 0.5013(8) 0.031(3) Uiso 0.1667 1 d DG . . A -1
H25 H 0.8942 0.0682 0.5021 0.038 Uiso 0.1667 1 calc R . . A -1
C30 C 0.8206(15) -0.1216(12) 0.5053(11) 0.092(7) Uiso 0.1667 1 d D . . A -1
H30A H 0.8069 -0.1462 0.5435 0.138 Uiso 0.1667 1 calc GR . . A -1
H30B H 0.8094 -0.1744 0.4800 0.138 Uiso 0.1667 1 calc GR . . A -1
H30C H 0.7778 -0.0963 0.4953 0.138 Uiso 0.1667 1 calc GR . . 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
Mg1 N1 2.076(2) . ?
Mg1 N2 2.071(2) . ?
Mg1 N3 2.0438(18) 10_557 ?
Mg1 N3 2.0439(18) . ?
N1 C1 1.359(3) . ?
N1 C8 1.385(4) 3_655 ?
N2 C2 1.359(3) 10_557 ?
N2 C2 1.359(3) . ?
N2 C3 1.391(3) . ?
N3 C9 1.338(3) . ?
N3 C12 1.447(3) . ?
C1 C2 1.407(4) 3_655 ?
C1 C2 1.440(4) . ?
C1 C2 1.440(4) 10_557 ?
C2 C1 1.407(4) 8_667 ?
C2 C2 0.000(10) 10_557 ?
C3 C4 1.397(4) . ?
C3 C8 1.412(4) . ?
C4 C5 1.381(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.382(4) . ?
C7 C8 1.407(4) . ?
C8 N1 1.385(3) 8_667 ?
C9 C10 1.406(2) . ?
C9 C11 1.521(3) . ?
C10 C9 1.406(2) 10_557 ?
C12 C13 1.404(3) . ?
C12 C17 1.412(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.519(3) . ?
C14 C15 1.375(4) . ?
C15 C16 1.374(4) . ?
C16 C17 1.392(3) . ?
C17 C21 1.509(4) . ?
C18 C19 1.530(3) . ?
C18 C20 1.531(3) . ?
C21 C22 1.527(4) . ?
C21 C23 1.529(4) . ?
C24 C29 1.3900 . ?
C24 C25 1.3900 . ?
C24 C30 1.498(12) . ?
C29 C28 1.3900 . ?
C28 C27 1.3900 . ?
C27 C26 1.3900 . ?
C26 C25 1.3900 . ?

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
N2 Mg1 N1 81.21(9) . . ?
N3 Mg1 N1 114.88(7) 10_557 . ?
N3 Mg1 N1 114.88(7) . . ?
N3 Mg1 N2 125.23(6) . . ?
N3 Mg1 N2 125.23(6) 10_557 . ?
N3 Mg1 N3 96.20(10) 10_557 . ?
C1 N1 Mg1 111.83(18) . . ?
C1 N1 C8 116.2(2) . 3_655 ?
C8 N1 Mg1 132.01(18) 3_655 . ?
C2 N2 Mg1 111.77(18) 10_557 . ?
C2 N2 Mg1 111.77(18) . . ?
C2 N2 C2 0.0(2) 10_557 . ?
C2 N2 C3 116.0(2) . . ?
C2 N2 C3 116.0(2) 10_557 . ?
C3 N2 Mg1 132.25(18) . . ?
C9 N3 Mg1 117.58(14) . . ?
C9 N3 C12 119.90(17) . . ?
C12 N3 Mg1 122.07(13) . . ?
N1 C1 C2 122.5(2) . 3_655 ?
N1 C1 C2 117.4(2) . 10_557 ?
N1 C1 C2 117.4(2) . . ?
C2 C1 C2 0.0(2) . 10_557 ?
C2 C1 C2 120.1(3) 3_655 10_557 ?
C2 C1 C2 120.1(3) 3_655 . ?
N2 C2 C1 122.3(2) . 8_667 ?
N2 C2 C1 117.8(2) . . ?
C1 C2 C1 119.9(3) 8_667 . ?
C2 C2 N2 0(10) 10_557 . ?
C2 C2 C1 0(10) 10_557 8_667 ?
C2 C2 C1 0(10) 10_557 . ?
N2 C3 C4 119.4(2) . . ?
N2 C3 C8 121.6(2) . . ?
C4 C3 C8 119.0(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 119.9(3) . . ?
C7 C6 C5 120.0(3) . . ?
C6 C7 C8 120.8(3) . . ?
N1 C8 C3 121.4(2) 8_667 . ?
N1 C8 C7 119.5(2) 8_667 . ?
C7 C8 C3 119.0(2) . . ?
N3 C9 C10 124.8(2) . . ?
N3 C9 C11 120.17(19) . . ?
C10 C9 C11 115.07(19) . . ?
C9 C10 C9 130.8(3) . 10_557 ?
C13 C12 N3 120.02(19) . . ?
C13 C12 C17 120.5(2) . . ?
C17 C12 N3 119.35(19) . . ?
C12 C13 C18 123.0(2) . . ?
C14 C13 C12 118.2(2) . . ?
C14 C13 C18 118.8(2) . . ?
C15 C14 C13 121.6(2) . . ?
C16 C15 C14 119.6(2) . . ?
C15 C16 C17 121.6(3) . . ?
C12 C17 C21 122.5(2) . . ?
C16 C17 C12 118.4(2) . . ?
C16 C17 C21 119.0(2) . . ?
C13 C18 C19 111.5(2) . . ?
C13 C18 C20 111.6(2) . . ?
C19 C18 C20 109.1(2) . . ?
C17 C21 C22 111.2(2) . . ?
C17 C21 C23 113.1(2) . . ?
C22 C21 C23 110.5(2) . . ?
C29 C24 C25 120.0 . . ?
C29 C24 C30 120.7(10) . . ?
C25 C24 C30 119.2(10) . . ?
C28 C29 C24 120.0 . . ?
C27 C28 C29 120.0 . . ?
C28 C27 C26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C26 C25 C24 120.0 . . ?

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 N1 C1 C2 180.000(0) . . . 3_655 ?
Mg1 N1 C1 C2 0.000(0) . . . . ?
Mg1 N1 C1 C2 0.000(0) . . . 10_557 ?
Mg1 N2 C2 C1 180.000(0) . . . 8_667 ?
Mg1 N2 C2 C1 0.000(0) . . . . ?
Mg1 N2 C2 C2 0(100) . . . 10_557 ?
Mg1 N2 C3 C4 0.000(0) . . . . ?
Mg1 N2 C3 C8 180.000(0) . . . . ?
Mg1 N3 C9 C10 14.1(3) . . . . ?
Mg1 N3 C9 C11 -166.32(16) . . . . ?
Mg1 N3 C12 C13 -107.4(2) . . . . ?
Mg1 N3 C12 C17 68.9(2) . . . . ?
N1 C1 C2 N2 0.000(0) . . . . ?
N1 C1 C2 C1 180.000(0) . . . 8_667 ?
N1 C1 C2 C2 0.00(3) . . . 10_557 ?
N2 C3 C4 C5 180.000(0) . . . . ?
N2 C3 C8 N1 0.000(0) . . . 8_667 ?
N2 C3 C8 C7 180.000(0) . . . . ?
N3 C9 C10 C9 9.5(5) . . . 10_557 ?
N3 C12 C13 C14 176.2(2) . . . . ?
N3 C12 C13 C18 -4.5(3) . . . . ?
N3 C12 C17 C16 -176.8(2) . . . . ?
N3 C12 C17 C21 5.9(3) . . . . ?
C2 N2 C2 C1 0(100) 10_557 . . . ?
C2 N2 C2 C1 0(3) 10_557 . . 8_667 ?
C2 N2 C3 C4 180.000(0) 10_557 . . . ?
C2 N2 C3 C4 180.000(0) . . . . ?
C2 N2 C3 C8 0.000(0) 10_557 . . . ?
C2 N2 C3 C8 0.000(0) . . . . ?
C2 C1 C2 N2 0(7) 10_557 . . . ?
C2 C1 C2 N2 180.000(0) 3_655 . . . ?
C2 C1 C2 C1 0.000(0) 3_655 . . 8_667 ?
C2 C1 C2 C1 0(100) 10_557 . . 8_667 ?
C2 C1 C2 C2 0(100) 3_655 . . 10_557 ?
C3 N2 C2 C1 180.000(0) . . . . ?
C3 N2 C2 C1 0.000(0) . . . 8_667 ?
C3 N2 C2 C2 0.00(5) . . . 10_557 ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C3 C8 N1 180.000(0) . . . 8_667 ?
C4 C3 C8 C7 0.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C8 0.000(0) . . . . ?
C6 C7 C8 N1 180.000(0) . . . 8_667 ?
C6 C7 C8 C3 0.000(0) . . . . ?
C8 N1 C1 C2 180.000(0) 3_655 . . 10_557 ?
C8 N1 C1 C2 180.000(0) 3_655 . . . ?
C8 N1 C1 C2 0.000(0) 3_655 . . 3_655 ?
C8 C3 C4 C5 0.000(0) . . . . ?
C9 N3 C12 C13 80.5(2) . . . . ?
C9 N3 C12 C17 -103.2(2) . . . . ?
C11 C9 C10 C9 -170.0(2) . . . 10_557 ?
C12 N3 C9 C10 -173.4(2) . . . . ?
C12 N3 C9 C11 6.1(3) . . . . ?
C12 C13 C14 C15 0.3(4) . . . . ?
C12 C13 C18 C19 118.9(2) . . . . ?
C12 C13 C18 C20 -118.9(2) . . . . ?
C12 C17 C21 C22 101.6(3) . . . . ?
C12 C17 C21 C23 -133.5(2) . . . . ?
C13 C12 C17 C16 -0.5(3) . . . . ?
C13 C12 C17 C21 -177.7(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C13 C18 C19 -61.9(3) . . . . ?
C14 C13 C18 C20 60.4(3) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C12 0.8(4) . . . . ?
C15 C16 C17 C21 178.2(3) . . . . ?
C16 C17 C21 C22 -75.7(3) . . . . ?
C16 C17 C21 C23 49.3(3) . . . . ?
C17 C12 C13 C14 -0.1(3) . . . . ?
C17 C12 C13 C18 179.2(2) . . . . ?
C18 C13 C14 C15 -179.0(2) . . . . ?
C24 C29 C28 C27 0.0 . . . . ?
C29 C24 C25 C26 0.0 . . . . ?
C29 C28 C27 C26 0.0 . . . . ?
C28 C27 C26 C25 0.0 . . . . ?
C27 C26 C25 C24 0.0 . . . . ?
C25 C24 C29 C28 0.0 . . . . ?
C30 C24 C29 C28 -176.3(17) . . . . ?
C30 C24 C25 C26 176.4(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
