# Electronic Supplementary Material (ESI) for ChemComm.
# 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_s14msh3
_database_code_depnum_ccdc_archive 'CCDC 1411822'
_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74.10 H109.20 Mg2 N6'
_chemical_formula_weight         1132.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   18.9579(8)
_cell_length_b                   19.7413(9)
_cell_length_c                   18.7107(8)
_cell_angle_alpha                90.0
_cell_angle_beta                 99.765(4)
_cell_angle_gamma                90.0
_cell_volume                     6901.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    5873
_cell_measurement_theta_min      4.4680
_cell_measurement_theta_max      70.5580
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3233
_exptl_crystal_size_mid          0.0873
_exptl_crystal_size_min          0.0650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2479
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.916
_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)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50997
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.2768
_diffrn_reflns_theta_max         66.60
_reflns_number_total             12177
_reflns_number_gt                8151
_reflns_threshold_expression     >2sigma(I)
_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_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_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.

The asymmetric unit comprises two independent dimer halves, each 
proximate to a crystallographic inversion centre (which is exploited 
to generate the molecule remainders) plus half of a toluene molecule 
with 60% occupancy. The latter, which also straddles an inversion 
centre, necessarily means that the associated methyl substituent is 
disordered by symmetry.  Consequently, the hydrogen attached to C75 
for the 50% of time when the solvent methyl group is absent from the 
asymmetric unit was omitted from the refinement. H30 and H66 were 
located and refined at a distance of 0.98Å from the parent carbons. 
60:40 disorder was modelled for the cyclohexyl group based on C67. 
C1-C2 and C1...C3 distances were restrained in the minor disordered 
position of this ring, to assist convergence. Some ADP restraints 
were also included for the same reason.
;

_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)+(0.1191P)²+2.3285P] 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         12177
_refine_ls_number_parameters     840
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2414
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.042
_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 0.03188(5) 0.55984(5) 0.43869(5) 0.0299(2) Uani 1 1 d . . .
Mg2 Mg 0.54249(5) 0.06616(5) 0.45473(5) 0.0346(3) Uani 1 1 d . . .
N1 N 0.10540(13) 0.54710(13) 0.36875(13) 0.0336(5) Uani 1 1 d . . .
N2 N 0.00144(13) 0.65569(13) 0.39537(14) 0.0332(6) Uani 1 1 d . . .
N3 N 0.07119(13) 0.56846(13) 0.55069(13) 0.0336(6) Uani 1 1 d . . .
N4 N 0.63573(13) 0.07389(14) 0.41017(14) 0.0369(6) Uani 1 1 d . . .
N5 N 0.52186(14) 0.16956(14) 0.44422(16) 0.0395(6) Uani 1 1 d . . .
N6 N 0.46725(15) 0.00273(15) 0.39182(16) 0.0442(7) Uani 1 1 d . . .
C1 C 0.2112(2) 0.5940(2) 0.3266(3) 0.0628(11) Uani 1 1 d . . .
H1A H 0.2486 0.5801 0.3668 0.094 Uiso 1 1 calc R . .
H1B H 0.2244 0.6374 0.3072 0.094 Uiso 1 1 calc R . .
H1C H 0.2063 0.5596 0.2883 0.094 Uiso 1 1 calc R . .
C2 C 0.14092(18) 0.60148(18) 0.35365(18) 0.0404(7) Uani 1 1 d . . .
C3 C 0.11746(18) 0.66832(17) 0.35992(19) 0.0422(8) Uani 1 1 d . . .
H3 H 0.1523 0.7023 0.3570 0.051 Uiso 1 1 calc R . .
C4 C 0.04994(18) 0.69241(17) 0.36981(17) 0.0390(7) Uani 1 1 d . . .
C5 C 0.0337(2) 0.76521(18) 0.3461(2) 0.0517(9) Uani 1 1 d . . .
H5A H -0.0109 0.7667 0.3109 0.078 Uiso 1 1 calc R . .
H5B H 0.0730 0.7831 0.3237 0.078 Uiso 1 1 calc R . .
H5C H 0.0285 0.7928 0.3885 0.078 Uiso 1 1 calc R . .
C6 C 0.12449(18) 0.48204(17) 0.34225(18) 0.0387(7) Uani 1 1 d . . .
C7 C 0.1736(2) 0.4403(2) 0.3845(2) 0.0532(9) Uani 1 1 d . . .
C8 C 0.2134(3) 0.4621(3) 0.4583(2) 0.0709(13) Uani 1 1 d . . .
H8 H 0.2005 0.5104 0.4662 0.085 Uiso 1 1 calc R . .
C9 C 0.2960(4) 0.4584(5) 0.4608(4) 0.131(3) Uani 1 1 d . . .
H9A H 0.3202 0.4857 0.5015 0.196 Uiso 1 1 calc R . .
H9B H 0.3079 0.4759 0.4153 0.196 Uiso 1 1 calc R . .
H9C H 0.3118 0.4112 0.4673 0.196 Uiso 1 1 calc R . .
C10 C 0.1943(5) 0.4212(3) 0.5186(3) 0.111(3) Uani 1 1 d . . .
H10A H 0.1426 0.4241 0.5181 0.166 Uiso 1 1 calc R . .
H10B H 0.2199 0.4386 0.5649 0.166 Uiso 1 1 calc R . .
H10C H 0.2077 0.3738 0.5128 0.166 Uiso 1 1 calc R . .
C11 C 0.1885(3) 0.3770(2) 0.3570(2) 0.0688(12) Uani 1 1 d . . .
H11 H 0.2214 0.3477 0.3860 0.083 Uiso 1 1 calc R . .
C12 C 0.1569(3) 0.3562(2) 0.2893(2) 0.0659(12) Uani 1 1 d . . .
H12 H 0.1681 0.3131 0.2714 0.079 Uiso 1 1 calc R . .
C13 C 0.1091(2) 0.3982(2) 0.2476(2) 0.0532(9) Uani 1 1 d . . .
H13 H 0.0874 0.3839 0.2005 0.064 Uiso 1 1 calc R . .
C14 C 0.09151(18) 0.46126(18) 0.27284(19) 0.0417(7) Uani 1 1 d . . .
C15 C 0.0389(2) 0.5059(2) 0.2244(2) 0.0532(9) Uani 1 1 d . . .
H15 H 0.0194 0.5389 0.2566 0.064 Uiso 1 1 calc R . .
C16 C 0.0753(3) 0.5466(3) 0.1733(3) 0.0963(19) Uani 1 1 d . . .
H16A H 0.1126 0.5749 0.2013 0.144 Uiso 1 1 calc R . .
H16B H 0.0401 0.5755 0.1434 0.144 Uiso 1 1 calc R . .
H16C H 0.0970 0.5159 0.1421 0.144 Uiso 1 1 calc R . .
C17 C -0.0244(3) 0.4670(3) 0.1836(3) 0.0801(15) Uani 1 1 d . . .
H17A H -0.0086 0.4390 0.1460 0.120 Uiso 1 1 calc R . .
H17B H -0.0611 0.4989 0.1610 0.120 Uiso 1 1 calc R . .
H17C H -0.0445 0.4378 0.2175 0.120 Uiso 1 1 calc R . .
C18 C -0.06824(17) 0.68507(16) 0.39452(18) 0.0378(7) Uani 1 1 d . . .
C19 C -0.08083(19) 0.73109(19) 0.4484(2) 0.0459(8) Uani 1 1 d . . .
C20 C -0.0234(2) 0.7498(2) 0.5119(2) 0.0592(11) Uani 1 1 d . . .
H20 H 0.0229 0.7308 0.5022 0.071 Uiso 1 1 calc R . .
C21 C -0.0400(3) 0.7162(3) 0.5811(2) 0.0736(14) Uani 1 1 d . . .
H21A H -0.0032 0.7287 0.6222 0.110 Uiso 1 1 calc R . .
H21B H -0.0406 0.6669 0.5751 0.110 Uiso 1 1 calc R . .
H21C H -0.0869 0.7315 0.5901 0.110 Uiso 1 1 calc R . .
C22 C -0.0135(3) 0.8258(3) 0.5231(3) 0.0795(16) Uani 1 1 d . . .
H22A H -0.0553 0.8447 0.5405 0.119 Uiso 1 1 calc R . .
H22B H -0.0085 0.8473 0.4770 0.119 Uiso 1 1 calc R . .
H22C H 0.0295 0.8344 0.5590 0.119 Uiso 1 1 calc R . .
C23 C -0.1487(2) 0.7592(2) 0.4435(2) 0.0535(9) Uani 1 1 d . . .
H23 H -0.1575 0.7905 0.4796 0.064 Uiso 1 1 calc R . .
C24 C -0.20326(19) 0.7433(2) 0.3883(2) 0.0509(9) Uani 1 1 d . . .
H24 H -0.2489 0.7640 0.3856 0.061 Uiso 1 1 calc R . .
C25 C -0.19131(18) 0.69712(18) 0.33695(19) 0.0448(8) Uani 1 1 d . . .
H25 H -0.2295 0.6854 0.2992 0.054 Uiso 1 1 calc R . .
C26 C -0.12442(17) 0.66674(17) 0.33862(18) 0.0384(7) Uani 1 1 d . . .
C27 C -0.11336(18) 0.61641(18) 0.28032(18) 0.0419(8) Uani 1 1 d . . .
H27 H -0.0693 0.5897 0.2992 0.050 Uiso 1 1 calc R . .
C28 C -0.1001(3) 0.6530(2) 0.2120(2) 0.0627(11) Uani 1 1 d . . .
H28A H -0.1403 0.6835 0.1950 0.094 Uiso 1 1 calc R . .
H28B H -0.0958 0.6197 0.1741 0.094 Uiso 1 1 calc R . .
H28C H -0.0558 0.6793 0.2229 0.094 Uiso 1 1 calc R . .
C29 C -0.1751(2) 0.5664(2) 0.2625(2) 0.0574(10) Uani 1 1 d . . .
H29A H -0.1835 0.5442 0.3071 0.086 Uiso 1 1 calc R . .
H29B H -0.1630 0.5322 0.2285 0.086 Uiso 1 1 calc R . .
H29C H -0.2184 0.5906 0.2403 0.086 Uiso 1 1 calc R . .
C30 C 0.04410(17) 0.52303(17) 0.58702(17) 0.0372(7) Uani 1 1 d D . .
C31 C 0.12057(18) 0.62229(17) 0.58609(17) 0.0400(7) Uani 1 1 d . . .
H31 H 0.1025 0.6661 0.5632 0.048 Uiso 1 1 calc R . .
C32 C 0.19434(18) 0.6120(2) 0.5677(2) 0.0478(8) Uani 1 1 d . . .
H32A H 0.1908 0.6096 0.5143 0.057 Uiso 1 1 calc R . .
H32B H 0.2139 0.5683 0.5882 0.057 Uiso 1 1 calc R . .
C33 C 0.2455(2) 0.6688(2) 0.5971(2) 0.0575(10) Uani 1 1 d . . .
H33A H 0.2300 0.7114 0.5711 0.069 Uiso 1 1 calc R . .
H33B H 0.2941 0.6579 0.5880 0.069 Uiso 1 1 calc R . .
C34 C 0.2476(2) 0.6791(2) 0.6784(2) 0.0588(10) Uani 1 1 d . . .
H34A H 0.2692 0.6389 0.7051 0.071 Uiso 1 1 calc R . .
H34B H 0.2778 0.7189 0.6950 0.071 Uiso 1 1 calc R . .
C35 C 0.1734(2) 0.6901(2) 0.6948(2) 0.0570(10) Uani 1 1 d . . .
H35A H 0.1534 0.7326 0.6716 0.068 Uiso 1 1 calc R . .
H35B H 0.1758 0.6949 0.7478 0.068 Uiso 1 1 calc R . .
C36 C 0.12418(19) 0.63127(19) 0.66736(19) 0.0446(8) Uani 1 1 d . . .
H36A H 0.1424 0.5892 0.6928 0.054 Uiso 1 1 calc R . .
H36B H 0.0756 0.6401 0.6780 0.054 Uiso 1 1 calc R . .
C37 C 0.6993(3) 0.1227(3) 0.3177(3) 0.0696(12) Uani 1 1 d . . .
H37A H 0.7453 0.1282 0.3501 0.104 Uiso 1 1 calc R . .
H37B H 0.6922 0.1604 0.2831 0.104 Uiso 1 1 calc R . .
H37C H 0.6992 0.0798 0.2913 0.104 Uiso 1 1 calc R . .
C38 C 0.63925(19) 0.1223(2) 0.3620(2) 0.0464(8) Uani 1 1 d . . .
C39 C 0.5909(2) 0.1764(2) 0.3479(2) 0.0518(9) Uani 1 1 d . . .
H39 H 0.5917 0.1995 0.3035 0.062 Uiso 1 1 calc R . .
C40 C 0.54155(19) 0.20176(19) 0.3893(2) 0.0478(8) Uani 1 1 d . . .
C41 C 0.5118(3) 0.2711(2) 0.3670(3) 0.0713(13) Uani 1 1 d . . .
H41A H 0.4625 0.2666 0.3411 0.107 Uiso 1 1 calc R . .
H41B H 0.5413 0.2925 0.3350 0.107 Uiso 1 1 calc R . .
H41C H 0.5123 0.2992 0.4102 0.107 Uiso 1 1 calc R . .
C42 C 0.69639(17) 0.02893(18) 0.4257(2) 0.0442(8) Uani 1 1 d . . .
C43 C 0.75068(19) 0.0436(2) 0.4835(2) 0.0550(10) Uani 1 1 d . . .
C44 C 0.7478(2) 0.1046(2) 0.5312(3) 0.0720(14) Uani 1 1 d . . .
H44 H 0.6982 0.1235 0.5200 0.086 Uiso 1 1 calc R . .
C45 C 0.7995(5) 0.1599(3) 0.5140(4) 0.144(4) Uani 1 1 d . . .
H45A H 0.7936 0.2006 0.5424 0.215 Uiso 1 1 calc R . .
H45B H 0.7890 0.1708 0.4622 0.215 Uiso 1 1 calc R . .
H45C H 0.8488 0.1435 0.5265 0.215 Uiso 1 1 calc R . .
C46 C 0.7633(3) 0.0883(3) 0.6118(3) 0.0923(18) Uani 1 1 d . . .
H46A H 0.7302 0.0530 0.6226 0.138 Uiso 1 1 calc R . .
H46B H 0.7569 0.1291 0.6397 0.138 Uiso 1 1 calc R . .
H46C H 0.8126 0.0721 0.6249 0.138 Uiso 1 1 calc R . .
C47 C 0.8108(2) 0.0017(2) 0.4963(3) 0.0733(14) Uani 1 1 d . . .
H47 H 0.8483 0.0119 0.5353 0.088 Uiso 1 1 calc R . .
C48 C 0.8172(2) -0.0535(2) 0.4543(3) 0.0770(16) Uani 1 1 d . . .
H48 H 0.8588 -0.0810 0.4636 0.092 Uiso 1 1 calc R . .
C49 C 0.7632(2) -0.0691(2) 0.3988(3) 0.0724(13) Uani 1 1 d . . .
H49 H 0.7676 -0.1078 0.3698 0.087 Uiso 1 1 calc R . .
C50 C 0.7012(2) -0.0289(2) 0.3835(2) 0.0556(10) Uani 1 1 d . . .
C51 C 0.6434(3) -0.0498(2) 0.3220(3) 0.0713(13) Uani 1 1 d . . .
H51 H 0.6064 -0.0132 0.3149 0.086 Uiso 1 1 calc R . .
C52 C 0.6713(5) -0.0597(5) 0.2491(4) 0.162(4) Uani 1 1 d . . .
H52A H 0.6925 -0.0173 0.2356 0.243 Uiso 1 1 calc R . .
H52B H 0.6314 -0.0725 0.2110 0.243 Uiso 1 1 calc R . .
H52C H 0.7075 -0.0956 0.2547 0.243 Uiso 1 1 calc R . .
C53 C 0.6076(3) -0.1143(3) 0.3391(3) 0.0836(16) Uani 1 1 d . . .
H53A H 0.6427 -0.1512 0.3455 0.125 Uiso 1 1 calc R . .
H53B H 0.5688 -0.1254 0.2991 0.125 Uiso 1 1 calc R . .
H53C H 0.5878 -0.1085 0.3838 0.125 Uiso 1 1 calc R . .
C54 C 0.4824(2) 0.20704(19) 0.4912(2) 0.0532(9) Uani 1 1 d . . .
C55 C 0.5202(3) 0.2393(3) 0.5524(3) 0.0889(19) Uani 1 1 d . . .
C56 C 0.6016(3) 0.2372(4) 0.5694(4) 0.116(3) Uani 1 1 d . . .
H56 H 0.6180 0.1960 0.5457 0.140 Uiso 1 1 calc R . .
C57 C 0.6337(4) 0.2988(7) 0.5383(4) 0.196(6) Uani 1 1 d . . .
H57A H 0.6099 0.3399 0.5517 0.295 Uiso 1 1 calc R . .
H57B H 0.6269 0.2951 0.4854 0.295 Uiso 1 1 calc R . .
H57C H 0.6850 0.3013 0.5579 0.295 Uiso 1 1 calc R . .
C58 C 0.6327(4) 0.2346(4) 0.6482(4) 0.118(3) Uani 1 1 d . . .
H58A H 0.6845 0.2270 0.6539 0.177 Uiso 1 1 calc R . .
H58B H 0.6106 0.1975 0.6712 0.177 Uiso 1 1 calc R . .
H58C H 0.6236 0.2776 0.6711 0.177 Uiso 1 1 calc R . .
C59 C 0.4819(4) 0.2745(4) 0.5973(5) 0.127(3) Uani 1 1 d . . .
H59 H 0.5070 0.2962 0.6393 0.152 Uiso 1 1 calc R . .
C60 C 0.4088(4) 0.2788(3) 0.5823(5) 0.127(3) Uani 1 1 d . . .
H60 H 0.3837 0.3040 0.6133 0.152 Uiso 1 1 calc R . .
C61 C 0.3721(3) 0.2468(2) 0.5230(4) 0.094(2) Uani 1 1 d . . .
H61 H 0.3214 0.2503 0.5131 0.113 Uiso 1 1 calc R . .
C62 C 0.4068(2) 0.2089(2) 0.4760(3) 0.0615(11) Uani 1 1 d . . .
C63 C 0.3641(2) 0.1715(3) 0.4139(3) 0.0681(13) Uani 1 1 d . . .
H63 H 0.3982 0.1497 0.3856 0.082 Uiso 1 1 calc R . .
C64 C 0.3162(4) 0.2195(4) 0.3632(6) 0.179(5) Uani 1 1 d . . .
H64A H 0.2668 0.2155 0.3716 0.269 Uiso 1 1 calc R . .
H64B H 0.3184 0.2077 0.3127 0.269 Uiso 1 1 calc R . .
H64C H 0.3328 0.2662 0.3726 0.269 Uiso 1 1 calc R . .
C65 C 0.3184(3) 0.1166(3) 0.4386(4) 0.0894(17) Uani 1 1 d . . .
H65A H 0.3490 0.0841 0.4689 0.134 Uiso 1 1 calc R . .
H65B H 0.2918 0.0932 0.3961 0.134 Uiso 1 1 calc R . .
H65C H 0.2846 0.1368 0.4667 0.134 Uiso 1 1 calc R . .
C66 C 0.5582(2) 0.0407(2) 0.5692(2) 0.0540(10) Uani 1 1 d D . .
C67 C 0.4560(4) -0.0048(3) 0.3102(4) 0.0341(15) Uani 0.60 1 d P A 1
H67 H 0.5036 -0.0005 0.2945 0.041 Uiso 0.60 1 calc PR A 1
C68 C 0.4102(4) 0.0585(4) 0.2815(4) 0.0647(19) Uani 0.60 1 d P A 1
H68A H 0.3622 0.0541 0.2954 0.078 Uiso 0.60 1 calc PR A 1
H68B H 0.4331 0.0995 0.3057 0.078 Uiso 0.60 1 calc PR A 1
C69 C 0.4012(6) 0.0680(6) 0.2015(5) 0.098(4) Uani 0.60 1 d P A 1
H69A H 0.4472 0.0815 0.1874 0.118 Uiso 0.60 1 calc PR A 1
H69B H 0.3655 0.1039 0.1856 0.118 Uiso 0.60 1 calc PR A 1
C70 C 0.3736(9) -0.0055(8) 0.1632(6) 0.102(4) Uani 0.60 1 d P A 1
H70A H 0.3228 -0.0123 0.1678 0.123 Uiso 0.60 1 calc PR A 1
H70B H 0.3762 -0.0033 0.1109 0.123 Uiso 0.60 1 calc PR A 1
C71 C 0.4145(4) -0.0628(5) 0.1945(4) 0.069(2) Uani 0.60 1 d P A 1
H71A H 0.4628 -0.0613 0.1811 0.082 Uiso 0.60 1 calc PR A 1
H71B H 0.3909 -0.1051 0.1746 0.082 Uiso 0.60 1 calc PR A 1
C72 C 0.4214(3) -0.0632(4) 0.2763(3) 0.0494(15) Uani 0.60 1 d P A 1
H72A H 0.3730 -0.0667 0.2892 0.059 Uiso 0.60 1 calc PR A 1
H72B H 0.4487 -0.1039 0.2956 0.059 Uiso 0.60 1 calc PR A 1
C73 C 0.4629(5) 0.0444(6) -0.0496(6) 0.096(3) Uani 0.60 1 d P . .
H73 H 0.4368 0.0749 -0.0835 0.116 Uiso 0.60 1 calc PR . .
C74 C 0.4997(5) 0.0687(6) 0.0140(6) 0.087(3) Uani 0.60 1 d P . .
H74 H 0.4998 0.1161 0.0229 0.104 Uiso 0.60 1 calc PR . .
C75 C 0.5372(5) 0.0262(6) 0.0660(6) 0.090(3) Uani 0.60 1 d P . .
C76 C 0.5803(9) 0.0563(10) 0.1406(10) 0.079(5) Uani 0.30 1 d P . .
H76A H 0.5961 0.1025 0.1325 0.118 Uiso 0.30 1 calc PR . .
H76B H 0.6222 0.0278 0.1575 0.118 Uiso 0.30 1 calc PR . .
H76C H 0.5490 0.0568 0.1772 0.118 Uiso 0.30 1 calc PR . .
C67A C 0.4349(8) 0.0160(7) 0.3133(6) 0.063(4) Uani 0.40 1 d PDU A 2
H67A H 0.4003 0.0491 0.3282 0.075 Uiso 0.40 1 calc PR A 2
C68A C 0.4698(7) 0.0691(6) 0.2794(5) 0.076(3) Uani 0.40 1 d PDU A 2
H68C H 0.5203 0.0726 0.3038 0.092 Uiso 0.40 1 calc PR A 2
H68D H 0.4461 0.1128 0.2859 0.092 Uiso 0.40 1 calc PR A 2
C69A C 0.4679(9) 0.0571(12) 0.2024(7) 0.169(10) Uani 0.40 1 d PDU A 2
H69C H 0.4866 0.0977 0.1808 0.203 Uiso 0.40 1 calc PR A 2
H69D H 0.5000 0.0187 0.1965 0.203 Uiso 0.40 1 calc PR A 2
C70A C 0.3990(8) 0.0426(9) 0.1643(5) 0.089(4) Uani 0.40 1 d PDU A 2
H70C H 0.4020 0.0344 0.1127 0.106 Uiso 0.40 1 calc PR A 2
H70D H 0.3678 0.0824 0.1666 0.106 Uiso 0.40 1 calc PR A 2
C71A C 0.3665(8) -0.0169(8) 0.1932(7) 0.074(4) Uani 0.40 1 d PDU A 2
H71C H 0.3141 -0.0161 0.1763 0.089 Uiso 0.40 1 calc PR A 2
H71D H 0.3857 -0.0586 0.1744 0.089 Uiso 0.40 1 calc PR A 2
C72A C 0.3806(11) -0.0182(10) 0.2709(7) 0.142(8) Uani 0.40 1 d PDU A 2
H72C H 0.3359 -0.0032 0.2868 0.171 Uiso 0.40 1 calc PR A 2
H72D H 0.3869 -0.0665 0.2847 0.171 Uiso 0.40 1 calc PR A 2
H30 H 0.0629(17) 0.5289(19) 0.6401(11) 0.039(9) Uiso 1 1 d D . .
H66 H 0.591(2) 0.073(2) 0.597(3) 0.086(16) 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 N1 2.083(3) . ?
Mg1 N2 2.100(3) . ?
Mg1 N3 2.109(3) . ?
Mg1 C30 2.179(3) 3_566 ?
Mg1 Mg1 3.640(2) 3_566 ?
Mg2 N5 2.081(3) . ?
Mg2 N4 2.084(3) . ?
Mg2 N6 2.102(3) . ?
Mg2 C66 2.170(4) . ?
Mg2 C66 2.830(4) 3_656 ?
Mg2 Mg2 3.635(2) 3_656 ?
N1 C2 1.323(4) . ?
N1 C6 1.445(4) . ?
N2 C4 1.322(4) . ?
N2 C18 1.440(4) . ?
N3 C30 1.284(4) . ?
N3 C31 1.495(4) . ?
N4 C38 1.322(5) . ?
N4 C42 1.443(4) . ?
N5 C40 1.315(5) . ?
N5 C54 1.450(5) . ?
N6 C66 1.273(5) 3_656 ?
N6 C67 1.513(7) . ?
N6 C67A 1.516(12) . ?
C1 C2 1.511(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(5) . ?
C3 C4 1.407(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.520(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.386(5) . ?
C6 C14 1.404(5) . ?
C7 C11 1.399(6) . ?
C7 C8 1.519(6) . ?
C8 C10 1.483(7) . ?
C8 C9 1.561(9) . ?
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 1.368(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.512(5) . ?
C15 C16 1.503(7) . ?
C15 C17 1.518(6) . ?
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(5) . ?
C18 C19 1.408(5) . ?
C19 C23 1.391(5) . ?
C19 C20 1.514(5) . ?
C20 C22 1.522(6) . ?
C20 C21 1.534(7) . ?
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 1.369(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.516(5) . ?
C27 C29 1.524(5) . ?
C27 C28 1.526(5) . ?
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 Mg1 2.179(3) 3_566 ?
C30 H30 1.004(18) . ?
C31 C32 1.510(5) . ?
C31 C36 1.521(5) . ?
C31 H31 1.0000 . ?
C32 C33 1.524(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.529(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.523(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.404(5) . ?
C39 C40 1.404(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.512(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.391(5) . ?
C42 C50 1.400(6) . ?
C43 C47 1.397(6) . ?
C43 C44 1.505(6) . ?
C44 C46 1.521(7) . ?
C44 C45 1.536(9) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.361(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.363(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.506(6) . ?
C51 C53 1.503(7) . ?
C51 C52 1.558(9) . ?
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 1.397(7) . ?
C54 C62 1.414(6) . ?
C55 C59 1.386(7) . ?
C55 C56 1.523(8) . ?
C56 C58 1.493(9) . ?
C56 C57 1.519(12) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.370(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.362(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.400(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.494(7) . ?
C63 C65 1.508(7) . ?
C63 C64 1.526(7) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 N6 1.273(5) 3_656 ?
C66 Mg2 2.830(4) 3_656 ?
C66 H66 0.99(2) . ?
C67 C72 1.423(9) . ?
C67 C68 1.563(9) . ?
C67 H67 1.0000 . ?
C68 C69 1.491(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.662(18) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.439(16) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.513(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.360(14) . ?
C73 C75 1.428(15) 3_655 ?
C73 H73 0.9500 . ?
C74 C75 1.386(14) . ?
C74 H74 0.9500 . ?
C75 C73 1.428(15) 3_655 ?
C75 C76 1.606(19) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C67A C72A 1.366(11) . ?
C67A C68A 1.442(10) . ?
C67A H67A 1.0000 . ?
C68A C69A 1.454(12) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C69A C70A 1.408(12) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C70A C71A 1.471(11) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C71A C72A 1.432(12) . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?

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 N2 92.04(11) . . ?
N1 Mg1 N3 118.22(10) . . ?
N2 Mg1 N3 109.79(11) . . ?
N1 Mg1 C30 104.98(12) . 3_566 ?
N2 Mg1 C30 117.59(11) . 3_566 ?
N3 Mg1 C30 112.90(12) . 3_566 ?
N1 Mg1 Mg1 130.31(9) . 3_566 ?
N2 Mg1 Mg1 136.82(9) . 3_566 ?
N3 Mg1 Mg1 61.65(8) . 3_566 ?
C30 Mg1 Mg1 51.25(9) 3_566 3_566 ?
N5 Mg2 N4 92.80(12) . . ?
N5 Mg2 N6 115.62(12) . . ?
N4 Mg2 N6 111.14(12) . . ?
N5 Mg2 C66 108.20(15) . . ?
N4 Mg2 C66 115.32(14) . . ?
N6 Mg2 C66 112.42(14) . . ?
N5 Mg2 C66 127.24(12) . 3_656 ?
N4 Mg2 C66 125.92(13) . 3_656 ?
N6 Mg2 C66 24.73(11) . 3_656 ?
C66 Mg2 C66 87.69(13) . 3_656 ?
N5 Mg2 Mg2 131.12(10) . 3_656 ?
N4 Mg2 Mg2 135.41(9) . 3_656 ?
N6 Mg2 Mg2 61.35(9) . 3_656 ?
C66 Mg2 Mg2 51.07(11) . 3_656 ?
C66 Mg2 Mg2 36.62(8) 3_656 3_656 ?
C2 N1 C6 118.8(3) . . ?
C2 N1 Mg1 117.1(2) . . ?
C6 N1 Mg1 123.8(2) . . ?
C4 N2 C18 117.9(3) . . ?
C4 N2 Mg1 118.1(2) . . ?
C18 N2 Mg1 123.9(2) . . ?
C30 N3 C31 122.6(3) . . ?
C30 N3 Mg1 111.4(2) . . ?
C31 N3 Mg1 126.0(2) . . ?
C38 N4 C42 116.8(3) . . ?
C38 N4 Mg2 118.0(2) . . ?
C42 N4 Mg2 125.1(2) . . ?
C40 N5 C54 118.1(3) . . ?
C40 N5 Mg2 118.3(2) . . ?
C54 N5 Mg2 123.4(2) . . ?
C66 N6 C67 120.7(4) 3_656 . ?
C66 N6 C67A 122.8(5) 3_656 . ?
C67 N6 C67A 22.1(6) . . ?
C66 N6 Mg2 111.6(2) 3_656 . ?
C67 N6 Mg2 126.2(3) . . ?
C67A N6 Mg2 124.4(5) . . ?
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 . . ?
N1 C2 C3 124.4(3) . . ?
N1 C2 C1 120.1(3) . . ?
C3 C2 C1 115.4(3) . . ?
C2 C3 C4 129.6(3) . . ?
C2 C3 H3 115.2 . . ?
C4 C3 H3 115.2 . . ?
N2 C4 C3 124.5(3) . . ?
N2 C4 C5 120.3(3) . . ?
C3 C4 C5 115.2(3) . . ?
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 . . ?
C7 C6 C14 120.3(3) . . ?
C7 C6 N1 121.1(3) . . ?
C14 C6 N1 118.6(3) . . ?
C6 C7 C11 118.6(4) . . ?
C6 C7 C8 122.1(4) . . ?
C11 C7 C8 119.2(4) . . ?
C10 C8 C7 112.9(5) . . ?
C10 C8 C9 108.9(5) . . ?
C7 C8 C9 110.8(4) . . ?
C10 C8 H8 108.0 . . ?
C7 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
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 . . ?
C12 C11 C7 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C11 H11 119.2 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 121.4(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C6 118.7(3) . . ?
C13 C14 C15 119.3(3) . . ?
C6 C14 C15 122.0(3) . . ?
C16 C15 C14 111.4(4) . . ?
C16 C15 C17 111.2(4) . . ?
C14 C15 C17 113.1(4) . . ?
C16 C15 H15 106.9 . . ?
C14 C15 H15 106.9 . . ?
C17 C15 H15 106.9 . . ?
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 120.0(3) . . ?
C26 C18 N2 118.8(3) . . ?
C19 C18 N2 121.2(3) . . ?
C23 C19 C18 118.6(3) . . ?
C23 C19 C20 119.2(3) . . ?
C18 C19 C20 122.2(3) . . ?
C19 C20 C22 113.8(3) . . ?
C19 C20 C21 109.5(4) . . ?
C22 C20 C21 110.4(4) . . ?
C19 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
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 122.0(4) . . ?
C24 C23 H23 119.0 . . ?
C19 C23 H23 119.0 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.8(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C18 118.4(3) . . ?
C25 C26 C27 120.0(3) . . ?
C18 C26 C27 121.6(3) . . ?
C26 C27 C29 112.8(3) . . ?
C26 C27 C28 110.8(3) . . ?
C29 C27 C28 110.6(3) . . ?
C26 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C28 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 . . ?
N3 C30 Mg1 135.7(2) . 3_566 ?
N3 C30 H30 110(2) . . ?
Mg1 C30 H30 115(2) 3_566 . ?
N3 C31 C32 109.7(3) . . ?
N3 C31 C36 116.4(3) . . ?
C32 C31 C36 110.9(3) . . ?
N3 C31 H31 106.4 . . ?
C32 C31 H31 106.4 . . ?
C36 C31 H31 106.4 . . ?
C31 C32 C33 112.1(3) . . ?
C31 C32 H32A 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C31 C32 H32B 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C34 111.4(3) . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 110.8(3) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.2(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 110.3(3) . . ?
C31 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C31 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 124.9(3) . . ?
N4 C38 C37 120.4(3) . . ?
C39 C38 C37 114.8(3) . . ?
C40 C39 C38 130.0(3) . . ?
C40 C39 H39 115.0 . . ?
C38 C39 H39 115.0 . . ?
N5 C40 C39 124.3(3) . . ?
N5 C40 C41 120.8(4) . . ?
C39 C40 C41 115.0(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C50 119.9(3) . . ?
C43 C42 N4 119.2(3) . . ?
C50 C42 N4 120.9(3) . . ?
C42 C43 C47 119.0(4) . . ?
C42 C43 C44 122.0(3) . . ?
C47 C43 C44 119.0(4) . . ?
C43 C44 C46 113.4(4) . . ?
C43 C44 C45 110.8(5) . . ?
C46 C44 C45 109.6(4) . . ?
C43 C44 H44 107.6 . . ?
C46 C44 H44 107.6 . . ?
C45 C44 H44 107.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C43 121.7(4) . . ?
C48 C47 H47 119.2 . . ?
C43 C47 H47 119.2 . . ?
C47 C48 C49 119.5(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 121.4(5) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C42 C50 C49 118.5(4) . . ?
C42 C50 C51 123.1(4) . . ?
C49 C50 C51 118.4(4) . . ?
C53 C51 C50 111.5(4) . . ?
C53 C51 C52 108.2(5) . . ?
C50 C51 C52 113.1(5) . . ?
C53 C51 H51 107.9 . . ?
C50 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
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 C62 121.0(4) . . ?
C55 C54 N5 119.0(4) . . ?
C62 C54 N5 120.0(4) . . ?
C59 C55 C54 118.5(5) . . ?
C59 C55 C56 120.2(5) . . ?
C54 C55 C56 121.3(4) . . ?
C58 C56 C57 106.8(5) . . ?
C58 C56 C55 115.0(6) . . ?
C57 C56 C55 110.8(7) . . ?
C58 C56 H56 108.0 . . ?
C57 C56 H56 108.0 . . ?
C55 C56 H56 108.0 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C55 121.5(6) . . ?
C60 C59 H59 119.2 . . ?
C55 C59 H59 119.2 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 122.0(5) . . ?
C60 C61 H61 119.0 . . ?
C62 C61 H61 119.0 . . ?
C61 C62 C54 117.1(5) . . ?
C61 C62 C63 120.1(4) . . ?
C54 C62 C63 122.8(4) . . ?
C62 C63 C65 112.4(5) . . ?
C62 C63 C64 111.3(5) . . ?
C65 C63 C64 109.0(5) . . ?
C62 C63 H63 108.0 . . ?
C65 C63 H63 108.0 . . ?
C64 C63 H63 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 C66 Mg2 136.0(3) 3_656 . ?
N6 C66 Mg2 43.68(18) 3_656 3_656 ?
Mg2 C66 Mg2 92.31(13) . 3_656 ?
N6 C66 H66 114(3) 3_656 . ?
Mg2 C66 H66 110(3) . . ?
Mg2 C66 H66 157(3) 3_656 . ?
C72 C67 N6 120.4(5) . . ?
C72 C67 C68 107.9(6) . . ?
N6 C67 C68 104.1(5) . . ?
C72 C67 H67 108.0 . . ?
N6 C67 H67 108.0 . . ?
C68 C67 H67 108.0 . . ?
C69 C68 C67 114.1(7) . . ?
C69 C68 H68A 108.7 . . ?
C67 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
C67 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 C70 107.2(9) . . ?
C68 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
C68 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.5 . . ?
C71 C70 C69 113.7(8) . . ?
C71 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
C71 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
C70 C71 C72 111.3(8) . . ?
C70 C71 H71A 109.4 . . ?
C72 C71 H71A 109.4 . . ?
C70 C71 H71B 109.4 . . ?
C72 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C67 C72 C71 113.6(6) . . ?
C67 C72 H72A 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C67 C72 H72B 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C74 C73 C75 120.9(11) . 3_655 ?
C74 C73 H73 119.5 . . ?
C75 C73 H73 119.5 3_655 . ?
C73 C74 C75 121.8(11) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 H74 119.1 . . ?
C74 C75 C73 117.2(10) . 3_655 ?
C74 C75 C76 120.8(11) . . ?
C73 C75 C76 122.0(12) 3_655 . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72A C67A C68A 117.4(8) . . ?
C72A C67A N6 128.3(9) . . ?
C68A C67A N6 114.3(8) . . ?
C72A C67A H67A 91.1 . . ?
C68A C67A H67A 91.1 . . ?
N6 C67A H67A 91.1 . . ?
C67A C68A C69A 112.4(8) . . ?
C67A C68A H68C 109.1 . . ?
C69A C68A H68C 109.1 . . ?
C67A C68A H68D 109.1 . . ?
C69A C68A H68D 109.1 . . ?
H68C C68A H68D 107.9 . . ?
C70A C69A C68A 113.6(11) . . ?
C70A C69A H69C 108.8 . . ?
C68A C69A H69C 108.8 . . ?
C70A C69A H69D 108.8 . . ?
C68A C69A H69D 108.8 . . ?
H69C C69A H69D 107.7 . . ?
C69A C70A C71A 112.7(10) . . ?
C69A C70A H70C 109.1 . . ?
C71A C70A H70C 109.1 . . ?
C69A C70A H70D 109.1 . . ?
C71A C70A H70D 109.1 . . ?
H70C C70A H70D 107.8 . . ?
C72A C71A C70A 111.7(9) . . ?
C72A C71A H71C 109.3 . . ?
C70A C71A H71C 109.3 . . ?
C72A C71A H71D 109.3 . . ?
C70A C71A H71D 109.3 . . ?
H71C C71A H71D 107.9 . . ?
C67A C72A C71A 125.0(9) . . ?
C67A C72A H72C 106.1 . . ?
C71A C72A H72C 106.1 . . ?
C67A C72A H72D 106.1 . . ?
C71A C72A H72D 106.1 . . ?
H72C C72A H72D 106.3 . . ?

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
N2 Mg1 N1 C2 36.7(2) . . . . ?
N3 Mg1 N1 C2 -77.1(3) . . . . ?
C30 Mg1 N1 C2 156.0(2) 3_566 . . . ?
Mg1 Mg1 N1 C2 -152.5(2) 3_566 . . . ?
N2 Mg1 N1 C6 -149.7(2) . . . . ?
N3 Mg1 N1 C6 96.5(2) . . . . ?
C30 Mg1 N1 C6 -30.4(3) 3_566 . . . ?
Mg1 Mg1 N1 C6 21.1(3) 3_566 . . . ?
N1 Mg1 N2 C4 -30.7(2) . . . . ?
N3 Mg1 N2 C4 90.4(2) . . . . ?
C30 Mg1 N2 C4 -138.7(2) 3_566 . . . ?
Mg1 Mg1 N2 C4 159.63(19) 3_566 . . . ?
N1 Mg1 N2 C18 152.0(2) . . . . ?
N3 Mg1 N2 C18 -86.9(2) . . . . ?
C30 Mg1 N2 C18 43.9(3) 3_566 . . . ?
Mg1 Mg1 N2 C18 -17.7(3) 3_566 . . . ?
N1 Mg1 N3 C30 -123.0(2) . . . . ?
N2 Mg1 N3 C30 133.4(2) . . . . ?
C30 Mg1 N3 C30 0.0(3) 3_566 . . . ?
Mg1 Mg1 N3 C30 0.0(2) 3_566 . . . ?
N1 Mg1 N3 C31 60.7(3) . . . . ?
N2 Mg1 N3 C31 -42.9(3) . . . . ?
C30 Mg1 N3 C31 -176.3(2) 3_566 . . . ?
Mg1 Mg1 N3 C31 -176.3(3) 3_566 . . . ?
N5 Mg2 N4 C38 -29.8(3) . . . . ?
N6 Mg2 N4 C38 89.1(3) . . . . ?
C66 Mg2 N4 C38 -141.4(3) . . . . ?
C66 Mg2 N4 C38 111.8(3) 3_656 . . . ?
Mg2 Mg2 N4 C38 159.2(2) 3_656 . . . ?
N5 Mg2 N4 C42 152.5(3) . . . . ?
N6 Mg2 N4 C42 -88.6(3) . . . . ?
C66 Mg2 N4 C42 40.9(3) . . . . ?
C66 Mg2 N4 C42 -65.9(3) 3_656 . . . ?
Mg2 Mg2 N4 C42 -18.5(3) 3_656 . . . ?
N4 Mg2 N5 C40 32.3(3) . . . . ?
N6 Mg2 N5 C40 -82.8(3) . . . . ?
C66 Mg2 N5 C40 150.1(3) . . . . ?
C66 Mg2 N5 C40 -108.6(3) 3_656 . . . ?
Mg2 Mg2 N5 C40 -156.1(2) 3_656 . . . ?
N4 Mg2 N5 C54 -152.3(3) . . . . ?
N6 Mg2 N5 C54 92.6(3) . . . . ?
C66 Mg2 N5 C54 -34.4(3) . . . . ?
C66 Mg2 N5 C54 66.9(3) 3_656 . . . ?
Mg2 Mg2 N5 C54 19.3(3) 3_656 . . . ?
N5 Mg2 N6 C66 -124.3(3) . . . 3_656 ?
N4 Mg2 N6 C66 131.6(3) . . . 3_656 ?
C66 Mg2 N6 C66 0.7(4) . . . 3_656 ?
Mg2 Mg2 N6 C66 0.4(3) 3_656 . . 3_656 ?
N5 Mg2 N6 C67 70.2(4) . . . . ?
N4 Mg2 N6 C67 -33.9(4) . . . . ?
C66 Mg2 N6 C67 -164.9(4) . . . . ?
C66 Mg2 N6 C67 -165.5(6) 3_656 . . . ?
Mg2 Mg2 N6 C67 -165.1(4) 3_656 . . . ?
N5 Mg2 N6 C67A 43.1(8) . . . . ?
N4 Mg2 N6 C67A -61.0(8) . . . . ?
C66 Mg2 N6 C67A 168.0(8) . . . . ?
C66 Mg2 N6 C67A 167.4(9) 3_656 . . . ?
Mg2 Mg2 N6 C67A 167.8(8) 3_656 . . . ?
C6 N1 C2 C3 163.6(3) . . . . ?
Mg1 N1 C2 C3 -22.5(4) . . . . ?
C6 N1 C2 C1 -15.5(5) . . . . ?
Mg1 N1 C2 C1 158.4(3) . . . . ?
N1 C2 C3 C4 -12.4(6) . . . . ?
C1 C2 C3 C4 166.6(4) . . . . ?
C18 N2 C4 C3 -172.9(3) . . . . ?
Mg1 N2 C4 C3 9.6(4) . . . . ?
C18 N2 C4 C5 4.8(4) . . . . ?
Mg1 N2 C4 C5 -172.7(2) . . . . ?
C2 C3 C4 N2 20.2(6) . . . . ?
C2 C3 C4 C5 -157.6(4) . . . . ?
C2 N1 C6 C7 93.0(4) . . . . ?
Mg1 N1 C6 C7 -80.5(4) . . . . ?
C2 N1 C6 C14 -87.9(4) . . . . ?
Mg1 N1 C6 C14 98.6(3) . . . . ?
C14 C6 C7 C11 -1.0(6) . . . . ?
N1 C6 C7 C11 178.2(4) . . . . ?
C14 C6 C7 C8 176.8(4) . . . . ?
N1 C6 C7 C8 -4.1(6) . . . . ?
C6 C7 C8 C10 114.6(5) . . . . ?
C11 C7 C8 C10 -67.7(6) . . . . ?
C6 C7 C8 C9 -122.9(5) . . . . ?
C11 C7 C8 C9 54.9(7) . . . . ?
C6 C7 C11 C12 1.2(8) . . . . ?
C8 C7 C11 C12 -176.6(5) . . . . ?
C7 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 -0.5(7) . . . . ?
C12 C13 C14 C6 0.7(6) . . . . ?
C12 C13 C14 C15 179.4(4) . . . . ?
C7 C6 C14 C13 0.0(5) . . . . ?
N1 C6 C14 C13 -179.1(3) . . . . ?
C7 C6 C14 C15 -178.7(4) . . . . ?
N1 C6 C14 C15 2.2(5) . . . . ?
C13 C14 C15 C16 -84.5(5) . . . . ?
C6 C14 C15 C16 94.2(5) . . . . ?
C13 C14 C15 C17 41.5(5) . . . . ?
C6 C14 C15 C17 -139.8(4) . . . . ?
C4 N2 C18 C26 99.8(4) . . . . ?
Mg1 N2 C18 C26 -82.9(3) . . . . ?
C4 N2 C18 C19 -80.5(4) . . . . ?
Mg1 N2 C18 C19 96.8(4) . . . . ?
C26 C18 C19 C23 -2.1(5) . . . . ?
N2 C18 C19 C23 178.2(3) . . . . ?
C26 C18 C19 C20 176.8(4) . . . . ?
N2 C18 C19 C20 -2.9(6) . . . . ?
C23 C19 C20 C22 -52.0(6) . . . . ?
C18 C19 C20 C22 129.1(4) . . . . ?
C23 C19 C20 C21 72.0(5) . . . . ?
C18 C19 C20 C21 -106.9(4) . . . . ?
C18 C19 C23 C24 0.3(6) . . . . ?
C20 C19 C23 C24 -178.7(4) . . . . ?
C19 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -1.3(6) . . . . ?
C24 C25 C26 C18 -0.6(5) . . . . ?
C24 C25 C26 C27 -179.4(3) . . . . ?
C19 C18 C26 C25 2.3(5) . . . . ?
N2 C18 C26 C25 -178.0(3) . . . . ?
C19 C18 C26 C27 -178.9(3) . . . . ?
N2 C18 C26 C27 0.8(5) . . . . ?
C25 C26 C27 C29 -43.3(4) . . . . ?
C18 C26 C27 C29 137.9(3) . . . . ?
C25 C26 C27 C28 81.3(4) . . . . ?
C18 C26 C27 C28 -97.5(4) . . . . ?
C31 N3 C30 Mg1 176.4(3) . . . 3_566 ?
Mg1 N3 C30 Mg1 -0.1(4) . . . 3_566 ?
C30 N3 C31 C32 113.3(3) . . . . ?
Mg1 N3 C31 C32 -70.8(3) . . . . ?
C30 N3 C31 C36 -13.7(5) . . . . ?
Mg1 N3 C31 C36 162.2(2) . . . . ?
N3 C31 C32 C33 175.2(3) . . . . ?
C36 C31 C32 C33 -54.8(4) . . . . ?
C31 C32 C33 C34 53.5(5) . . . . ?
C32 C33 C34 C35 -54.2(5) . . . . ?
C33 C34 C35 C36 56.9(5) . . . . ?
N3 C31 C36 C35 -177.0(3) . . . . ?
C32 C31 C36 C35 56.6(4) . . . . ?
C34 C35 C36 C31 -58.2(4) . . . . ?
C42 N4 C38 C39 -170.0(4) . . . . ?
Mg2 N4 C38 C39 12.1(5) . . . . ?
C42 N4 C38 C37 9.1(5) . . . . ?
Mg2 N4 C38 C37 -168.8(3) . . . . ?
N4 C38 C39 C40 17.2(7) . . . . ?
C37 C38 C39 C40 -162.0(4) . . . . ?
C54 N5 C40 C39 167.4(4) . . . . ?
Mg2 N5 C40 C39 -16.9(5) . . . . ?
C54 N5 C40 C41 -11.9(5) . . . . ?
Mg2 N5 C40 C41 163.9(3) . . . . ?
C38 C39 C40 N5 -14.3(7) . . . . ?
C38 C39 C40 C41 165.0(4) . . . . ?
C38 N4 C42 C43 93.1(4) . . . . ?
Mg2 N4 C42 C43 -89.2(4) . . . . ?
C38 N4 C42 C50 -86.8(4) . . . . ?
Mg2 N4 C42 C50 91.0(4) . . . . ?
C50 C42 C43 C47 2.8(6) . . . . ?
N4 C42 C43 C47 -177.1(4) . . . . ?
C50 C42 C43 C44 -179.3(4) . . . . ?
N4 C42 C43 C44 0.8(6) . . . . ?
C42 C43 C44 C46 130.8(5) . . . . ?
C47 C43 C44 C46 -51.3(6) . . . . ?
C42 C43 C44 C45 -105.5(5) . . . . ?
C47 C43 C44 C45 72.4(6) . . . . ?
C42 C43 C47 C48 -0.8(7) . . . . ?
C44 C43 C47 C48 -178.8(5) . . . . ?
C43 C47 C48 C49 -0.8(8) . . . . ?
C47 C48 C49 C50 0.5(8) . . . . ?
C43 C42 C50 C49 -3.1(6) . . . . ?
N4 C42 C50 C49 176.8(4) . . . . ?
C43 C42 C50 C51 177.4(4) . . . . ?
N4 C42 C50 C51 -2.7(6) . . . . ?
C48 C49 C50 C42 1.4(7) . . . . ?
C48 C49 C50 C51 -179.1(5) . . . . ?
C42 C50 C51 C53 -112.3(5) . . . . ?
C49 C50 C51 C53 68.2(6) . . . . ?
C42 C50 C51 C52 125.5(6) . . . . ?
C49 C50 C51 C52 -54.0(7) . . . . ?
C40 N5 C54 C55 -91.3(5) . . . . ?
Mg2 N5 C54 C55 93.2(5) . . . . ?
C40 N5 C54 C62 90.5(4) . . . . ?
Mg2 N5 C54 C62 -85.0(4) . . . . ?
C62 C54 C55 C59 -1.4(9) . . . . ?
N5 C54 C55 C59 -179.5(6) . . . . ?
C62 C54 C55 C56 179.7(6) . . . . ?
N5 C54 C55 C56 1.5(9) . . . . ?
C59 C55 C56 C58 35.9(11) . . . . ?
C54 C55 C56 C58 -145.2(6) . . . . ?
C59 C55 C56 C57 -85.4(9) . . . . ?
C54 C55 C56 C57 93.6(7) . . . . ?
C54 C55 C59 C60 -0.7(12) . . . . ?
C56 C55 C59 C60 178.3(8) . . . . ?
C55 C59 C60 C61 1.3(13) . . . . ?
C59 C60 C61 C62 0.3(11) . . . . ?
C60 C61 C62 C54 -2.2(8) . . . . ?
C60 C61 C62 C63 176.6(6) . . . . ?
C55 C54 C62 C61 2.8(7) . . . . ?
N5 C54 C62 C61 -179.1(4) . . . . ?
C55 C54 C62 C63 -176.0(5) . . . . ?
N5 C54 C62 C63 2.1(6) . . . . ?
C61 C62 C63 C65 -63.7(6) . . . . ?
C54 C62 C63 C65 115.0(5) . . . . ?
C61 C62 C63 C64 58.8(7) . . . . ?
C54 C62 C63 C64 -122.4(6) . . . . ?
N5 Mg2 C66 N6 128.0(5) . . . 3_656 ?
N4 Mg2 C66 N6 -129.7(5) . . . 3_656 ?
N6 Mg2 C66 N6 -0.9(6) . . . 3_656 ?
C66 Mg2 C66 N6 -0.6(4) 3_656 . . 3_656 ?
Mg2 Mg2 C66 N6 -0.6(4) 3_656 . . 3_656 ?
N5 Mg2 C66 Mg2 128.64(12) . . . 3_656 ?
N4 Mg2 C66 Mg2 -129.09(12) . . . 3_656 ?
N6 Mg2 C66 Mg2 -0.28(18) . . . 3_656 ?
C66 Mg2 C66 Mg2 0.000(2) 3_656 . . 3_656 ?
C66 N6 C67 C72 -4.8(8) 3_656 . . . ?
C67A N6 C67 C72 -107.1(17) . . . . ?
Mg2 N6 C67 C72 159.5(4) . . . . ?
C66 N6 C67 C68 116.2(6) 3_656 . . . ?
C67A N6 C67 C68 13.9(13) . . . . ?
Mg2 N6 C67 C68 -79.5(6) . . . . ?
C72 C67 C68 C69 -59.8(10) . . . . ?
N6 C67 C68 C69 171.2(8) . . . . ?
C67 C68 C69 C70 50.5(11) . . . . ?
C68 C69 C70 C71 -47.7(14) . . . . ?
C69 C70 C71 C72 50.5(14) . . . . ?
N6 C67 C72 C71 -179.9(6) . . . . ?
C68 C67 C72 C71 61.0(8) . . . . ?
C70 C71 C72 C67 -60.1(11) . . . . ?
C75 C73 C74 C75 -1.6(17) 3_655 . . . ?
C73 C74 C75 C73 1.6(17) . . . 3_655 ?
C73 C74 C75 C76 180.0(11) . . . . ?
C66 N6 C67A C72A -6(3) 3_656 . . . ?
C67 N6 C67A C72A 85(3) . . . . ?
Mg2 N6 C67A C72A -172.4(18) . . . . ?
C66 N6 C67A C68A 177.5(10) 3_656 . . . ?
C67 N6 C67A C68A -90.9(19) . . . . ?
Mg2 N6 C67A C68A 11.5(17) . . . . ?
C72A C67A C68A C69A -29(3) . . . . ?
N6 C67A C68A C69A 147.9(15) . . . . ?
C67A C68A C69A C70A 51(2) . . . . ?
C68A C69A C70A C71A -58(3) . . . . ?
C69A C70A C71A C72A 40(2) . . . . ?
C68A C67A C72A C71A 15(4) . . . . ?
N6 C67A C72A C71A -160.6(18) . . . . ?
C70A C71A C72A C67A -20(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.9829
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9987
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.057
_audit_creation_date             
;
'Fri Aug 08 13:46:46 2014'
;
