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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k14msh14
_database_code_depnum_ccdc_archive 'CCDC 1410043'
_audit_update_record             
;
2015-07-01 deposited with the CCDC.
2015-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69.50 H94 Mg N6'
_chemical_formula_weight         1037.82

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.1770(1)
_cell_length_b                   25.6120(3)
_cell_length_c                   22.8890(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.622(1)
_cell_angle_gamma                90.00
_cell_volume                     6508.61(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    126709
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.028

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2260
_exptl_absorpt_coefficient_mu    0.070
# Absorption correction 

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85482
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.76
_diffrn_reflns_theta_max         25.02
_reflns_number_total             11437
_reflns_number_gt                8206
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'

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

In addition to one molecule of the magnesium complex, the asymmetric unit 
was noted to contain half of a toluene molecule. This solvent moiety 
lies close to a crystallographic inversion centre which serves to generate 
the remainder. As such, the methyl group is present at 50% occupancy, 
due to symmetry imposed disorder. H5 was located and refined at a 
distance of 0.98Å from N5. The methyl hydrogens attached to C1, 
C5 and C32 were included as being disordered, at calculated positions. 

Diffraction declined at higher Bragg angles, and hence, data were 
truncated at a theta value of 25 degrees.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0387P)²+3.8522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11437
_refine_ls_number_parameters     716
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1173
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.00708(6) 0.30647(3) 0.15376(3) 0.03233(17) Uani 1 1 d . . .
N1 N -0.02895(16) 0.36526(6) 0.09351(8) 0.0345(4) Uani 1 1 d . . .
N2 N -0.15424(16) 0.31311(6) 0.18704(8) 0.0366(4) Uani 1 1 d . . .
N3 N 0.14311(16) 0.33946(7) 0.21560(8) 0.0360(4) Uani 1 1 d . . .
N4 N 0.07890(16) 0.24035(6) 0.12653(8) 0.0363(4) Uani 1 1 d . . .
N5 N 0.29216(15) 0.09092(7) 0.14856(8) 0.0323(4) Uani 1 1 d D . .
N6 N 0.16940(15) 0.01933(6) 0.14644(7) 0.0312(4) Uani 1 1 d . . .
C1 C -0.3129(2) 0.36854(10) 0.22052(13) 0.0567(7) Uani 1 1 d . . .
H1A H -0.3266 0.3370 0.2431 0.085 Uiso 0.50 1 calc PR . .
H1B H -0.3859 0.3768 0.1941 0.085 Uiso 0.50 1 calc PR . .
H1C H -0.2934 0.3978 0.2476 0.085 Uiso 0.50 1 calc PR . .
H1D H -0.3440 0.4040 0.2135 0.085 Uiso 0.50 1 calc PR . .
H1E H -0.2848 0.3642 0.2624 0.085 Uiso 0.50 1 calc PR . .
H1F H -0.3772 0.3433 0.2089 0.085 Uiso 0.50 1 calc PR . .
C2 C -0.2093(2) 0.35936(8) 0.18463(10) 0.0394(5) Uani 1 1 d . . .
C3 C -0.1790(2) 0.40145(8) 0.14976(10) 0.0395(5) Uani 1 1 d . . .
H3 H -0.2146 0.4339 0.1582 0.047 Uiso 1 1 calc R . .
C4 C -0.10422(19) 0.40323(8) 0.10421(10) 0.0360(5) Uani 1 1 d . . .
C5 C -0.1163(2) 0.45138(9) 0.06556(11) 0.0472(6) Uani 1 1 d . . .
H5A H -0.0609 0.4488 0.0355 0.071 Uiso 0.50 1 calc PR . .
H5B H -0.0967 0.4825 0.0897 0.071 Uiso 0.50 1 calc PR . .
H5C H -0.1992 0.4541 0.0465 0.071 Uiso 0.50 1 calc PR . .
H5D H -0.1769 0.4748 0.0790 0.071 Uiso 0.50 1 calc PR . .
H5E H -0.1412 0.4410 0.0247 0.071 Uiso 0.50 1 calc PR . .
H5F H -0.0386 0.4695 0.0680 0.071 Uiso 0.50 1 calc PR . .
C6 C 0.0309(2) 0.36811(8) 0.04114(9) 0.0382(5) Uani 1 1 d . . .
C7 C -0.0136(2) 0.33697(9) -0.00717(10) 0.0463(6) Uani 1 1 d . . .
C8 C -0.1220(2) 0.30109(9) -0.00384(11) 0.0500(6) Uani 1 1 d . . .
H8 H -0.1161 0.2874 0.0373 0.060 Uiso 1 1 calc R . .
C9 C -0.2408(3) 0.33069(12) -0.01490(14) 0.0721(9) Uani 1 1 d . . .
H9A H -0.2414 0.3593 0.0135 0.108 Uiso 1 1 calc R . .
H9B H -0.3077 0.3068 -0.0105 0.108 Uiso 1 1 calc R . .
H9C H -0.2497 0.3450 -0.0549 0.108 Uiso 1 1 calc R . .
C10 C -0.1221(4) 0.25394(13) -0.04457(17) 0.0954(12) Uani 1 1 d . . .
H10A H -0.1392 0.2654 -0.0855 0.143 Uiso 1 1 calc R . .
H10B H -0.1840 0.2291 -0.0354 0.143 Uiso 1 1 calc R . .
H10C H -0.0430 0.2370 -0.0389 0.143 Uiso 1 1 calc R . .
C11 C 0.0430(3) 0.33968(11) -0.05791(11) 0.0594(7) Uani 1 1 d . . .
H11 H 0.0134 0.3193 -0.0911 0.071 Uiso 1 1 calc R . .
C12 C 0.1422(3) 0.37165(12) -0.06089(12) 0.0664(8) Uani 1 1 d . . .
H12 H 0.1785 0.3738 -0.0963 0.080 Uiso 1 1 calc R . .
C13 C 0.1878(2) 0.40014(10) -0.01259(11) 0.0557(7) Uani 1 1 d . . .
H13 H 0.2569 0.4213 -0.0148 0.067 Uiso 1 1 calc R . .
C14 C 0.1351(2) 0.39861(9) 0.03959(10) 0.0405(5) Uani 1 1 d . . .
C15 C 0.1945(2) 0.42744(9) 0.09292(10) 0.0435(6) Uani 1 1 d . . .
H15 H 0.1393 0.4257 0.1243 0.052 Uiso 1 1 calc R . .
C16 C 0.2182(3) 0.48527(10) 0.08075(12) 0.0568(7) Uani 1 1 d . . .
H16A H 0.2749 0.4880 0.0513 0.085 Uiso 1 1 calc R . .
H16B H 0.2527 0.5023 0.1172 0.085 Uiso 1 1 calc R . .
H16C H 0.1423 0.5024 0.0660 0.085 Uiso 1 1 calc R . .
C17 C 0.3129(2) 0.40036(11) 0.11628(12) 0.0564(7) Uani 1 1 d . . .
H17A H 0.2970 0.3636 0.1247 0.085 Uiso 1 1 calc R . .
H17B H 0.3478 0.4177 0.1524 0.085 Uiso 1 1 calc R . .
H17C H 0.3694 0.4024 0.0867 0.085 Uiso 1 1 calc R . .
C18 C -0.2093(2) 0.27029(8) 0.21537(11) 0.0405(5) Uani 1 1 d . . .
C19 C -0.2983(2) 0.24014(9) 0.18230(11) 0.0463(6) Uani 1 1 d . . .
C20 C -0.3413(2) 0.25201(10) 0.11840(12) 0.0556(7) Uani 1 1 d . . .
H20 H -0.2952 0.2830 0.1067 0.067 Uiso 1 1 calc R . .
C21 C -0.3155(3) 0.20681(11) 0.07820(14) 0.0726(9) Uani 1 1 d . . .
H21A H -0.2290 0.1990 0.0834 0.109 Uiso 1 1 calc R . .
H21B H -0.3402 0.2165 0.0372 0.109 Uiso 1 1 calc R . .
H21C H -0.3605 0.1759 0.0882 0.109 Uiso 1 1 calc R . .
C22 C -0.4763(3) 0.26618(15) 0.10896(17) 0.0900(11) Uani 1 1 d . . .
H22A H -0.5242 0.2360 0.1187 0.135 Uiso 1 1 calc R . .
H22B H -0.4988 0.2759 0.0678 0.135 Uiso 1 1 calc R . .
H22C H -0.4917 0.2956 0.1344 0.135 Uiso 1 1 calc R . .
C23 C -0.3477(2) 0.19780(10) 0.20993(14) 0.0574(7) Uani 1 1 d . . .
H23 H -0.4076 0.1770 0.1882 0.069 Uiso 1 1 calc R . .
C24 C -0.3117(3) 0.18558(10) 0.26760(14) 0.0624(8) Uani 1 1 d . . .
H24 H -0.3470 0.1568 0.2854 0.075 Uiso 1 1 calc R . .
C25 C -0.2238(3) 0.21527(10) 0.29984(13) 0.0569(7) Uani 1 1 d . . .
H25 H -0.1989 0.2065 0.3397 0.068 Uiso 1 1 calc R . .
C26 C -0.1711(2) 0.25800(9) 0.27454(11) 0.0462(6) Uani 1 1 d . . .
C27 C -0.0737(2) 0.28876(10) 0.31123(11) 0.0531(6) Uani 1 1 d . . .
H27 H -0.0540 0.3198 0.2876 0.064 Uiso 1 1 calc R . .
C28 C 0.0414(3) 0.25650(13) 0.32419(15) 0.0766(9) Uani 1 1 d . . .
H28A H 0.0265 0.2272 0.3499 0.115 Uiso 1 1 calc R . .
H28B H 0.1056 0.2785 0.3438 0.115 Uiso 1 1 calc R . .
H28C H 0.0658 0.2431 0.2872 0.115 Uiso 1 1 calc R . .
C29 C -0.1150(3) 0.30912(13) 0.36864(14) 0.0807(9) Uani 1 1 d . . .
H29A H -0.1877 0.3304 0.3597 0.121 Uiso 1 1 calc R . .
H29B H -0.0510 0.3305 0.3896 0.121 Uiso 1 1 calc R . .
H29C H -0.1327 0.2795 0.3934 0.121 Uiso 1 1 calc R . .
C30 C 0.1635(2) 0.24017(8) 0.08730(10) 0.0388(5) Uani 1 1 d . . .
H30 H 0.2028 0.2705 0.0753 0.047 Uiso 1 1 calc R . .
C31 C 0.18392(19) 0.19053(8) 0.06767(9) 0.0350(5) Uani 1 1 d . . .
C32 C 0.2664(2) 0.17544(10) 0.02287(11) 0.0507(6) Uani 1 1 d . . .
H32A H 0.2638 0.1375 0.0172 0.076 Uiso 0.50 1 calc PR . .
H32B H 0.3490 0.1862 0.0368 0.076 Uiso 0.50 1 calc PR . .
H32C H 0.2402 0.1928 -0.0146 0.076 Uiso 0.50 1 calc PR . .
H32D H 0.3048 0.2068 0.0091 0.076 Uiso 0.50 1 calc PR . .
H32E H 0.2197 0.1582 -0.0105 0.076 Uiso 0.50 1 calc PR . .
H32F H 0.3285 0.1515 0.0409 0.076 Uiso 0.50 1 calc PR . .
C33 C 0.10780(18) 0.15727(8) 0.09632(9) 0.0309(5) Uani 1 1 d . . .
C34 C 0.04645(19) 0.18904(8) 0.13151(9) 0.0329(5) Uani 1 1 d . . .
H34 H -0.0108 0.1769 0.1560 0.040 Uiso 1 1 calc R . .
C35 C 0.09601(19) 0.09893(8) 0.09014(9) 0.0332(5) Uani 1 1 d . . .
H35A H 0.1052 0.0895 0.0490 0.040 Uiso 1 1 calc R . .
H35B H 0.0134 0.0890 0.0974 0.040 Uiso 1 1 calc R . .
C36 C 0.18463(17) 0.06669(8) 0.13038(9) 0.0290(4) Uani 1 1 d . . .
C37 C 0.06105(18) -0.00808(7) 0.12977(9) 0.0306(5) Uani 1 1 d . . .
C38 C 0.06298(19) -0.04980(8) 0.08947(9) 0.0334(5) Uani 1 1 d . . .
C39 C 0.1771(2) -0.06025(8) 0.06122(10) 0.0380(5) Uani 1 1 d . . .
H39 H 0.2466 -0.0518 0.0912 0.046 Uiso 1 1 calc R . .
C40 C 0.1865(2) -0.02453(9) 0.00846(10) 0.0448(6) Uani 1 1 d . . .
H40A H 0.1190 -0.0314 -0.0218 0.067 Uiso 1 1 calc R . .
H40B H 0.2626 -0.0312 -0.0076 0.067 Uiso 1 1 calc R . .
H40C H 0.1839 0.0120 0.0210 0.067 Uiso 1 1 calc R . .
C41 C 0.1910(3) -0.11739(9) 0.04356(13) 0.0579(7) Uani 1 1 d . . .
H41A H 0.1827 -0.1400 0.0774 0.087 Uiso 1 1 calc R . .
H41B H 0.2707 -0.1226 0.0306 0.087 Uiso 1 1 calc R . .
H41C H 0.1287 -0.1262 0.0114 0.087 Uiso 1 1 calc R . .
C42 C -0.0391(2) -0.08109(8) 0.07860(10) 0.0396(5) Uani 1 1 d . . .
H42 H -0.0392 -0.1091 0.0514 0.048 Uiso 1 1 calc R . .
C43 C -0.1403(2) -0.07221(9) 0.10666(10) 0.0431(6) Uani 1 1 d . . .
H43 H -0.2095 -0.0936 0.0984 0.052 Uiso 1 1 calc R . .
C44 C -0.1399(2) -0.03209(9) 0.14670(10) 0.0428(6) Uani 1 1 d . . .
H44 H -0.2096 -0.0264 0.1660 0.051 Uiso 1 1 calc R . .
C45 C -0.04038(19) 0.00054(8) 0.15980(9) 0.0351(5) Uani 1 1 d . . .
C46 C -0.0417(2) 0.04196(9) 0.20717(11) 0.0460(6) Uani 1 1 d . . .
H46 H 0.0326 0.0637 0.2066 0.055 Uiso 1 1 calc R . .
C47 C -0.0366(4) 0.01735(13) 0.26674(13) 0.1040(14) Uani 1 1 d . . .
H47A H -0.1065 -0.0056 0.2680 0.156 Uiso 1 1 calc R . .
H47B H -0.0376 0.0447 0.2967 0.156 Uiso 1 1 calc R . .
H47C H 0.0375 -0.0032 0.2745 0.156 Uiso 1 1 calc R . .
C48 C -0.1510(3) 0.07869(12) 0.19629(17) 0.0826(11) Uani 1 1 d . . .
H48A H -0.2246 0.0594 0.2018 0.124 Uiso 1 1 calc R . .
H48B H -0.1569 0.0922 0.1560 0.124 Uiso 1 1 calc R . .
H48C H -0.1412 0.1079 0.2241 0.124 Uiso 1 1 calc R . .
C49 C 0.37556(18) 0.06885(8) 0.19424(9) 0.0318(5) Uani 1 1 d . . .
C50 C 0.36949(19) 0.08430(8) 0.25261(10) 0.0354(5) Uani 1 1 d . . .
C51 C 0.2770(2) 0.12388(8) 0.26782(10) 0.0393(5) Uani 1 1 d . . .
H51 H 0.2091 0.1235 0.2353 0.047 Uiso 1 1 calc R . .
C52 C 0.2254(3) 0.11141(12) 0.32409(14) 0.0755(9) Uani 1 1 d . . .
H52A H 0.1940 0.0756 0.3223 0.113 Uiso 1 1 calc R . .
H52B H 0.1599 0.1358 0.3293 0.113 Uiso 1 1 calc R . .
H52C H 0.2886 0.1146 0.3573 0.113 Uiso 1 1 calc R . .
C53 C 0.3315(3) 0.17809(10) 0.27013(15) 0.0694(9) Uani 1 1 d . . .
H53A H 0.4030 0.1788 0.2992 0.104 Uiso 1 1 calc R . .
H53B H 0.2723 0.2033 0.2813 0.104 Uiso 1 1 calc R . .
H53C H 0.3543 0.1872 0.2313 0.104 Uiso 1 1 calc R . .
C54 C 0.4536(2) 0.06288(9) 0.29599(10) 0.0445(6) Uani 1 1 d . . .
H54 H 0.4536 0.0735 0.3357 0.053 Uiso 1 1 calc R . .
C55 C 0.5365(2) 0.02662(9) 0.28193(11) 0.0464(6) Uani 1 1 d . . .
H55 H 0.5926 0.0123 0.3120 0.056 Uiso 1 1 calc R . .
C56 C 0.5385(2) 0.01081(9) 0.22442(11) 0.0431(6) Uani 1 1 d . . .
H56 H 0.5953 -0.0147 0.2155 0.052 Uiso 1 1 calc R . .
C57 C 0.45900(18) 0.03163(8) 0.17929(10) 0.0362(5) Uani 1 1 d . . .
C58 C 0.4623(2) 0.01623(10) 0.11553(11) 0.0468(6) Uani 1 1 d . . .
H58 H 0.3778 0.0182 0.0958 0.056 Uiso 1 1 calc R . .
C59 C 0.5063(2) -0.03984(12) 0.10817(14) 0.0704(9) Uani 1 1 d . . .
H59A H 0.5924 -0.0420 0.1220 0.106 Uiso 1 1 calc R . .
H59B H 0.4930 -0.0497 0.0666 0.106 Uiso 1 1 calc R . .
H59C H 0.4616 -0.0636 0.1312 0.106 Uiso 1 1 calc R . .
C60 C 0.5367(3) 0.05574(14) 0.08506(12) 0.0723(9) Uani 1 1 d . . .
H60A H 0.5042 0.0909 0.0894 0.109 Uiso 1 1 calc R . .
H60B H 0.5331 0.0471 0.0432 0.109 Uiso 1 1 calc R . .
H60C H 0.6206 0.0546 0.1030 0.109 Uiso 1 1 calc R . .
C61 C 0.2467(2) 0.31419(8) 0.23242(9) 0.0363(5) Uani 1 1 d . . .
H61 H 0.2557 0.2798 0.2181 0.044 Uiso 1 1 calc R . .
C62 C 0.3416(2) 0.33541(9) 0.26949(9) 0.0391(5) Uani 1 1 d . . .
C63 C 0.3281(2) 0.38646(10) 0.28701(10) 0.0486(6) Uani 1 1 d . . .
H63 H 0.3922 0.4033 0.3107 0.058 Uiso 1 1 calc R . .
C64 C 0.2228(2) 0.41331(10) 0.27053(11) 0.0504(6) Uani 1 1 d . . .
H64 H 0.2131 0.4482 0.2832 0.061 Uiso 1 1 calc R . .
C65 C 0.1316(2) 0.38847(9) 0.23532(10) 0.0427(6) Uani 1 1 d . . .
H65 H 0.0582 0.4066 0.2246 0.051 Uiso 1 1 calc R . .
C66 C 0.4528(2) 0.30412(10) 0.28989(11) 0.0497(6) Uani 1 1 d . . .
H66A H 0.5182 0.3278 0.3047 0.075 Uiso 1 1 calc R . .
H66B H 0.4770 0.2839 0.2569 0.075 Uiso 1 1 calc R . .
H66C H 0.4356 0.2803 0.3214 0.075 Uiso 1 1 calc R . .
C74 C 0.0485(3) 0.0443(3) 0.5260(3) 0.1148(17) Uani 1 1 d . . .
H74 H 0.0820 0.0753 0.5440 0.138 Uiso 1 1 calc R . .
C75 C 0.0526(4) -0.0010(3) 0.5586(3) 0.1186(17) Uani 1 1 d . . .
H75 H 0.0887 -0.0011 0.5982 0.142 Uiso 1 1 calc R . .
C76 C -0.0038(4) 0.0462(2) 0.4668(3) 0.1178(16) Uani 1 1 d . . .
C78 C -0.0106(8) 0.0911(5) 0.4360(5) 0.131(4) Uani 0.50 1 d P . .
H78A H 0.0684 0.0992 0.4236 0.197 Uiso 0.50 1 calc PR . .
H78B H -0.0350 0.1195 0.4608 0.197 Uiso 0.50 1 calc PR . .
H78C H -0.0700 0.0874 0.4013 0.197 Uiso 0.50 1 calc PR . .
H5 H 0.2892(19) 0.1269(6) 0.1458(9) 0.039(6) Uiso 1 1 d 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 N4 2.0042(18) . ?
Mg1 N2 2.0438(18) . ?
Mg1 N1 2.0500(18) . ?
Mg1 N3 2.1290(19) . ?
N1 C4 1.327(3) . ?
N1 C6 1.440(3) . ?
N2 C2 1.333(3) . ?
N2 C18 1.447(3) . ?
N3 C61 1.344(3) . ?
N3 C65 1.345(3) . ?
N4 C34 1.371(3) . ?
N4 C30 1.377(3) . ?
N5 C36 1.374(3) . ?
N5 C49 1.434(3) . ?
N5 H5 0.924(15) . ?
N6 C36 1.285(2) . ?
N6 C37 1.414(2) . ?
C1 C2 1.514(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C2 C3 1.405(3) . ?
C3 C4 1.411(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.515(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
C5 H5F 0.9800 . ?
C6 C7 1.407(3) . ?
C6 C14 1.406(3) . ?
C7 C11 1.387(3) . ?
C7 C8 1.529(3) . ?
C8 C9 1.525(4) . ?
C8 C10 1.525(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.513(3) . ?
C15 C17 1.534(3) . ?
C15 C16 1.536(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C26 1.408(3) . ?
C18 C19 1.409(3) . ?
C19 C23 1.400(3) . ?
C19 C20 1.517(4) . ?
C20 C21 1.527(4) . ?
C20 C22 1.542(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.517(4) . ?
C27 C28 1.529(4) . ?
C27 C29 1.533(4) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C33 1.417(3) . ?
C31 C32 1.507(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C34 1.381(3) . ?
C33 C35 1.505(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.517(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 C45 1.409(3) . ?
C37 C38 1.414(3) . ?
C38 C42 1.393(3) . ?
C38 C39 1.519(3) . ?
C39 C40 1.528(3) . ?
C39 C41 1.531(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.518(3) . ?
C46 C47 1.497(4) . ?
C46 C48 1.540(4) . ?
C46 H46 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.403(3) . ?
C49 C57 1.403(3) . ?
C50 C54 1.399(3) . ?
C50 C51 1.517(3) . ?
C51 C52 1.505(3) . ?
C51 C53 1.514(3) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.375(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.389(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.517(3) . ?
C58 C60 1.528(4) . ?
C58 C59 1.533(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.391(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.381(3) . ?
C62 C66 1.507(3) . ?
C63 C64 1.378(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.380(3) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C74 C75 1.377(7) . ?
C74 C76 1.415(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.379(7) 3_556 ?
C75 H75 0.9500 . ?
C76 C78 1.346(10) . ?
C76 C75 1.379(7) 3_556 ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Mg1 N2 126.05(8) . . ?
N4 Mg1 N1 117.78(8) . . ?
N2 Mg1 N1 94.38(7) . . ?
N4 Mg1 N3 105.14(8) . . ?
N2 Mg1 N3 108.19(8) . . ?
N1 Mg1 N3 103.04(7) . . ?
C4 N1 C6 118.78(18) . . ?
C4 N1 Mg1 119.58(14) . . ?
C6 N1 Mg1 121.54(13) . . ?
C2 N2 C18 118.28(17) . . ?
C2 N2 Mg1 118.76(14) . . ?
C18 N2 Mg1 122.90(13) . . ?
C61 N3 C65 117.77(19) . . ?
C61 N3 Mg1 121.68(14) . . ?
C65 N3 Mg1 120.33(16) . . ?
C34 N4 C30 105.02(17) . . ?
C34 N4 Mg1 131.64(14) . . ?
C30 N4 Mg1 122.37(14) . . ?
C36 N5 C49 121.00(17) . . ?
C36 N5 H5 114.0(14) . . ?
C49 N5 H5 117.3(14) . . ?
C36 N6 C37 121.96(17) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 141.1 . . ?
H1B C1 H1D 56.3 . . ?
H1C C1 H1D 56.3 . . ?
C2 C1 H1E 109.5 . . ?
H1A C1 H1E 56.3 . . ?
H1B C1 H1E 141.1 . . ?
H1C C1 H1E 56.3 . . ?
H1D C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1A C1 H1F 56.3 . . ?
H1B C1 H1F 56.3 . . ?
H1C C1 H1F 141.1 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
N2 C2 C3 124.4(2) . . ?
N2 C2 C1 119.6(2) . . ?
C3 C2 C1 116.0(2) . . ?
C2 C3 C4 130.3(2) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 H3 114.9 . . ?
N1 C4 C3 123.72(19) . . ?
N1 C4 C5 120.3(2) . . ?
C3 C4 C5 115.94(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5D 109.5 . . ?
H5A C5 H5D 141.1 . . ?
H5B C5 H5D 56.3 . . ?
H5C C5 H5D 56.3 . . ?
C4 C5 H5E 109.5 . . ?
H5A C5 H5E 56.3 . . ?
H5B C5 H5E 141.1 . . ?
H5C C5 H5E 56.3 . . ?
H5D C5 H5E 109.5 . . ?
C4 C5 H5F 109.5 . . ?
H5A C5 H5F 56.3 . . ?
H5B C5 H5F 56.3 . . ?
H5C C5 H5F 141.1 . . ?
H5D C5 H5F 109.5 . . ?
H5E C5 H5F 109.5 . . ?
C7 C6 C14 120.9(2) . . ?
C7 C6 N1 118.0(2) . . ?
C14 C6 N1 120.97(19) . . ?
C11 C7 C6 118.4(2) . . ?
C11 C7 C8 120.8(2) . . ?
C6 C7 C8 120.8(2) . . ?
C9 C8 C10 110.7(3) . . ?
C9 C8 C7 111.9(2) . . ?
C10 C8 C7 113.0(2) . . ?
C9 C8 H8 107.0 . . ?
C10 C8 H8 107.0 . . ?
C7 C8 H8 107.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 C12 121.0(2) . . ?
C7 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.4(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C6 118.1(2) . . ?
C13 C14 C15 119.2(2) . . ?
C6 C14 C15 122.59(19) . . ?
C14 C15 C17 110.0(2) . . ?
C14 C15 C16 113.2(2) . . ?
C17 C15 C16 109.8(2) . . ?
C14 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C18 C19 120.7(2) . . ?
C26 C18 N2 120.2(2) . . ?
C19 C18 N2 119.0(2) . . ?
C23 C19 C18 118.2(2) . . ?
C23 C19 C20 119.6(2) . . ?
C18 C19 C20 122.3(2) . . ?
C19 C20 C21 111.6(2) . . ?
C19 C20 C22 112.2(2) . . ?
C21 C20 C22 110.1(2) . . ?
C19 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C19 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C19 C23 H23 119.2 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C18 118.5(2) . . ?
C25 C26 C27 119.1(2) . . ?
C18 C26 C27 122.3(2) . . ?
C26 C27 C28 111.2(2) . . ?
C26 C27 C29 112.5(2) . . ?
C28 C27 C29 110.3(2) . . ?
C26 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 111.61(18) . . ?
C31 C30 H30 124.2 . . ?
N4 C30 H30 124.2 . . ?
C30 C31 C33 105.85(18) . . ?
C30 C31 C32 126.7(2) . . ?
C33 C31 C32 127.45(19) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32D 109.5 . . ?
H32A C32 H32D 141.1 . . ?
H32B C32 H32D 56.3 . . ?
H32C C32 H32D 56.3 . . ?
C31 C32 H32E 109.5 . . ?
H32A C32 H32E 56.3 . . ?
H32B C32 H32E 141.1 . . ?
H32C C32 H32E 56.3 . . ?
H32D C32 H32E 109.5 . . ?
C31 C32 H32F 109.5 . . ?
H32A C32 H32F 56.3 . . ?
H32B C32 H32F 56.3 . . ?
H32C C32 H32F 141.1 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C34 C33 C31 106.30(18) . . ?
C34 C33 C35 126.55(19) . . ?
C31 C33 C35 127.16(19) . . ?
N4 C34 C33 111.22(18) . . ?
N4 C34 H34 124.4 . . ?
C33 C34 H34 124.4 . . ?
C33 C35 C36 116.06(17) . . ?
C33 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C33 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
N6 C36 N5 118.69(18) . . ?
N6 C36 C35 126.09(18) . . ?
N5 C36 C35 115.17(17) . . ?
C45 C37 C38 120.69(18) . . ?
C45 C37 N6 120.20(18) . . ?
C38 C37 N6 118.32(18) . . ?
C42 C38 C37 118.5(2) . . ?
C42 C38 C39 122.24(19) . . ?
C37 C38 C39 119.20(18) . . ?
C38 C39 C40 111.63(18) . . ?
C38 C39 C41 113.40(19) . . ?
C40 C39 C41 110.19(19) . . ?
C38 C39 H39 107.1 . . ?
C40 C39 H39 107.1 . . ?
C41 C39 H39 107.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C38 121.3(2) . . ?
C43 C42 H42 119.3 . . ?
C38 C42 H42 119.3 . . ?
C44 C43 C42 119.5(2) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 122.1(2) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C44 C45 C37 117.9(2) . . ?
C44 C45 C46 119.9(2) . . ?
C37 C45 C46 122.15(19) . . ?
C47 C46 C45 110.7(2) . . ?
C47 C46 C48 110.5(3) . . ?
C45 C46 C48 112.6(2) . . ?
C47 C46 H46 107.6 . . ?
C45 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C57 122.03(19) . . ?
C50 C49 N5 118.98(18) . . ?
C57 C49 N5 118.97(19) . . ?
C54 C50 C49 117.6(2) . . ?
C54 C50 C51 121.3(2) . . ?
C49 C50 C51 121.09(19) . . ?
C52 C51 C53 110.9(2) . . ?
C52 C51 C50 113.2(2) . . ?
C53 C51 C50 109.82(19) . . ?
C52 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C50 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C50 121.0(2) . . ?
C55 C54 H54 119.5 . . ?
C50 C54 H54 119.5 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C57 121.1(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C49 117.8(2) . . ?
C56 C57 C58 122.1(2) . . ?
C49 C57 C58 120.1(2) . . ?
C57 C58 C60 110.0(2) . . ?
C57 C58 C59 113.2(2) . . ?
C60 C58 C59 111.8(2) . . ?
C57 C58 H58 107.2 . . ?
C60 C58 H58 107.2 . . ?
C59 C58 H58 107.2 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N3 C61 C62 123.9(2) . . ?
N3 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C63 C62 C61 116.5(2) . . ?
C63 C62 C66 121.8(2) . . ?
C61 C62 C66 121.7(2) . . ?
C64 C63 C62 120.8(2) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C64 C65 118.7(2) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
N3 C65 C64 122.3(2) . . ?
N3 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C62 C66 H66A 109.5 . . ?
C62 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C62 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C75 C74 C76 122.1(6) . . ?
C75 C74 H74 118.9 . . ?
C76 C74 H74 118.9 . . ?
C74 C75 C76 119.6(6) . 3_556 ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 3_556 . ?
C78 C76 C75 120.1(8) . 3_556 ?
C78 C76 C74 121.5(8) . . ?
C75 C76 C74 118.3(6) 3_556 . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Mg1 N1 C4 162.00(15) . . . . ?
N2 Mg1 N1 C4 26.98(17) . . . . ?
N3 Mg1 N1 C4 -82.85(16) . . . . ?
N4 Mg1 N1 C6 -21.65(19) . . . . ?
N2 Mg1 N1 C6 -156.68(16) . . . . ?
N3 Mg1 N1 C6 93.50(16) . . . . ?
N4 Mg1 N2 C2 -157.42(16) . . . . ?
N1 Mg1 N2 C2 -28.08(18) . . . . ?
N3 Mg1 N2 C2 77.19(18) . . . . ?
N4 Mg1 N2 C18 25.2(2) . . . . ?
N1 Mg1 N2 C18 154.53(17) . . . . ?
N3 Mg1 N2 C18 -100.21(17) . . . . ?
N4 Mg1 N3 C61 -5.26(17) . . . . ?
N2 Mg1 N3 C61 131.68(16) . . . . ?
N1 Mg1 N3 C61 -129.20(16) . . . . ?
N4 Mg1 N3 C65 169.14(16) . . . . ?
N2 Mg1 N3 C65 -53.92(17) . . . . ?
N1 Mg1 N3 C65 45.20(17) . . . . ?
N2 Mg1 N4 C34 -9.7(2) . . . . ?
N1 Mg1 N4 C34 -129.06(19) . . . . ?
N3 Mg1 N4 C34 116.94(19) . . . . ?
N2 Mg1 N4 C30 157.28(16) . . . . ?
N1 Mg1 N4 C30 37.9(2) . . . . ?
N3 Mg1 N4 C30 -76.06(18) . . . . ?
C18 N2 C2 C3 -167.9(2) . . . . ?
Mg1 N2 C2 C3 14.6(3) . . . . ?
C18 N2 C2 C1 11.1(3) . . . . ?
Mg1 N2 C2 C1 -166.38(18) . . . . ?
N2 C2 C3 C4 11.9(4) . . . . ?
C1 C2 C3 C4 -167.2(2) . . . . ?
C6 N1 C4 C3 171.7(2) . . . . ?
Mg1 N1 C4 C3 -11.9(3) . . . . ?
C6 N1 C4 C5 -6.6(3) . . . . ?
Mg1 N1 C4 C5 169.88(16) . . . . ?
C2 C3 C4 N1 -13.5(4) . . . . ?
C2 C3 C4 C5 164.8(2) . . . . ?
C4 N1 C6 C7 -102.0(2) . . . . ?
Mg1 N1 C6 C7 81.7(2) . . . . ?
C4 N1 C6 C14 81.9(3) . . . . ?
Mg1 N1 C6 C14 -94.5(2) . . . . ?
C14 C6 C7 C11 -4.2(4) . . . . ?
N1 C6 C7 C11 179.6(2) . . . . ?
C14 C6 C7 C8 175.9(2) . . . . ?
N1 C6 C7 C8 -0.2(3) . . . . ?
C11 C7 C8 C9 -98.5(3) . . . . ?
C6 C7 C8 C9 81.3(3) . . . . ?
C11 C7 C8 C10 27.2(4) . . . . ?
C6 C7 C8 C10 -153.0(3) . . . . ?
C6 C7 C11 C12 1.0(4) . . . . ?
C8 C7 C11 C12 -179.2(3) . . . . ?
C7 C11 C12 C13 1.8(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C12 C13 C14 C6 -1.8(4) . . . . ?
C12 C13 C14 C15 175.3(3) . . . . ?
C7 C6 C14 C13 4.7(3) . . . . ?
N1 C6 C14 C13 -179.3(2) . . . . ?
C7 C6 C14 C15 -172.4(2) . . . . ?
N1 C6 C14 C15 3.6(3) . . . . ?
C13 C14 C15 C17 -69.4(3) . . . . ?
C6 C14 C15 C17 107.6(2) . . . . ?
C13 C14 C15 C16 53.8(3) . . . . ?
C6 C14 C15 C16 -129.2(2) . . . . ?
C2 N2 C18 C26 -96.6(3) . . . . ?
Mg1 N2 C18 C26 80.8(2) . . . . ?
C2 N2 C18 C19 85.6(3) . . . . ?
Mg1 N2 C18 C19 -97.0(2) . . . . ?
C26 C18 C19 C23 0.1(3) . . . . ?
N2 C18 C19 C23 177.9(2) . . . . ?
C26 C18 C19 C20 -179.7(2) . . . . ?
N2 C18 C19 C20 -1.9(3) . . . . ?
C23 C19 C20 C21 -61.6(3) . . . . ?
C18 C19 C20 C21 118.2(3) . . . . ?
C23 C19 C20 C22 62.6(3) . . . . ?
C18 C19 C20 C22 -117.6(3) . . . . ?
C18 C19 C23 C24 0.2(4) . . . . ?
C20 C19 C23 C24 -180.0(2) . . . . ?
C19 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C18 0.0(4) . . . . ?
C24 C25 C26 C27 -178.9(2) . . . . ?
C19 C18 C26 C25 -0.2(3) . . . . ?
N2 C18 C26 C25 -177.9(2) . . . . ?
C19 C18 C26 C27 178.7(2) . . . . ?
N2 C18 C26 C27 0.9(3) . . . . ?
C25 C26 C27 C28 68.9(3) . . . . ?
C18 C26 C27 C28 -110.0(3) . . . . ?
C25 C26 C27 C29 -55.4(3) . . . . ?
C18 C26 C27 C29 125.7(3) . . . . ?
C34 N4 C30 C31 0.3(3) . . . . ?
Mg1 N4 C30 C31 -169.67(15) . . . . ?
N4 C30 C31 C33 -0.1(3) . . . . ?
N4 C30 C31 C32 177.4(2) . . . . ?
C30 C31 C33 C34 -0.1(2) . . . . ?
C32 C31 C33 C34 -177.6(2) . . . . ?
C30 C31 C33 C35 -179.8(2) . . . . ?
C32 C31 C33 C35 2.6(4) . . . . ?
C30 N4 C34 C33 -0.4(2) . . . . ?
Mg1 N4 C34 C33 168.28(15) . . . . ?
C31 C33 C34 N4 0.3(2) . . . . ?
C35 C33 C34 N4 -179.97(19) . . . . ?
C34 C33 C35 C36 -93.0(3) . . . . ?
C31 C33 C35 C36 86.6(3) . . . . ?
C37 N6 C36 N5 179.64(18) . . . . ?
C37 N6 C36 C35 -3.3(3) . . . . ?
C49 N5 C36 N6 -13.3(3) . . . . ?
C49 N5 C36 C35 169.27(18) . . . . ?
C33 C35 C36 N6 156.3(2) . . . . ?
C33 C35 C36 N5 -26.5(3) . . . . ?
C36 N6 C37 C45 -79.5(3) . . . . ?
C36 N6 C37 C38 110.7(2) . . . . ?
C45 C37 C38 C42 2.2(3) . . . . ?
N6 C37 C38 C42 171.98(18) . . . . ?
C45 C37 C38 C39 -175.66(19) . . . . ?
N6 C37 C38 C39 -5.9(3) . . . . ?
C42 C38 C39 C40 100.0(2) . . . . ?
C37 C38 C39 C40 -82.3(2) . . . . ?
C42 C38 C39 C41 -25.2(3) . . . . ?
C37 C38 C39 C41 152.6(2) . . . . ?
C37 C38 C42 C43 -0.5(3) . . . . ?
C39 C38 C42 C43 177.2(2) . . . . ?
C38 C42 C43 C44 -0.8(3) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C37 1.1(3) . . . . ?
C43 C44 C45 C46 -176.0(2) . . . . ?
C38 C37 C45 C44 -2.4(3) . . . . ?
N6 C37 C45 C44 -172.06(19) . . . . ?
C38 C37 C45 C46 174.6(2) . . . . ?
N6 C37 C45 C46 5.0(3) . . . . ?
C44 C45 C46 C47 69.2(3) . . . . ?
C37 C45 C46 C47 -107.8(3) . . . . ?
C44 C45 C46 C48 -55.0(3) . . . . ?
C37 C45 C46 C48 127.9(2) . . . . ?
C36 N5 C49 C50 -92.3(2) . . . . ?
C36 N5 C49 C57 86.4(2) . . . . ?
C57 C49 C50 C54 2.7(3) . . . . ?
N5 C49 C50 C54 -178.70(18) . . . . ?
C57 C49 C50 C51 -178.89(19) . . . . ?
N5 C49 C50 C51 -0.3(3) . . . . ?
C54 C50 C51 C52 -40.0(3) . . . . ?
C49 C50 C51 C52 141.7(2) . . . . ?
C54 C50 C51 C53 84.6(3) . . . . ?
C49 C50 C51 C53 -93.8(3) . . . . ?
C49 C50 C54 C55 -2.2(3) . . . . ?
C51 C50 C54 C55 179.3(2) . . . . ?
C50 C54 C55 C56 0.4(4) . . . . ?
C54 C55 C56 C57 1.1(4) . . . . ?
C55 C56 C57 C49 -0.7(3) . . . . ?
C55 C56 C57 C58 177.9(2) . . . . ?
C50 C49 C57 C56 -1.3(3) . . . . ?
N5 C49 C57 C56 -179.86(18) . . . . ?
C50 C49 C57 C58 -179.90(19) . . . . ?
N5 C49 C57 C58 1.5(3) . . . . ?
C56 C57 C58 C60 -95.5(3) . . . . ?
C49 C57 C58 C60 83.1(3) . . . . ?
C56 C57 C58 C59 30.3(3) . . . . ?
C49 C57 C58 C59 -151.1(2) . . . . ?
C65 N3 C61 C62 0.9(3) . . . . ?
Mg1 N3 C61 C62 175.44(16) . . . . ?
N3 C61 C62 C63 -3.2(3) . . . . ?
N3 C61 C62 C66 176.2(2) . . . . ?
C61 C62 C63 C64 3.2(3) . . . . ?
C66 C62 C63 C64 -176.2(2) . . . . ?
C62 C63 C64 C65 -1.1(4) . . . . ?
C61 N3 C65 C64 1.5(3) . . . . ?
Mg1 N3 C65 C64 -173.10(18) . . . . ?
C63 C64 C65 N3 -1.4(4) . . . . ?
C76 C74 C75 C76 -0.3(7) . . . 3_556 ?
C75 C74 C76 C78 177.9(5) . . . . ?
C75 C74 C76 C75 0.3(6) . . . 3_556 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.036

