Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2011
data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
F.Drouin
T.Whitehorne
F.Schaper
_publ_contact_author_name        'Schaper, Frank'
_publ_contact_author_email       Frank.Schaper@umontreal.ca

data_toddw6
_database_code_depnum_ccdc_archive 'CCDC 786261'
#TrackingRef '- frederic-2.cif'

_vrf_PLAT029_toddw6              
;
RESPONSE:
Due to geometrical constraints of the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data
completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98%
for all other crystal systems.

(Note: This comment is routinely included into the CIF-file and can be ignored
if the data completeness is satisfactory.)
;

_vrf_PLAT154_toddw6              
;
RESPONSE: Values are correct. Unrounded errors are
0.0020, 0.0019, and 0.0017.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Mg N4'
_chemical_formula_sum            'C38 H42 Mg N4'
_chemical_formula_weight         579.07
_chemical_compound_source        'Synthesized by the authors. See text'

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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4576(4)
_cell_length_b                   11.4589(5)
_cell_length_c                   15.3668(7)
_cell_angle_alpha                93.896(2)
_cell_angle_beta                 104.356(2)
_cell_angle_gamma                93.280(2)
_cell_volume                     1604.89(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    10543
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      71.69

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program APEX2 and
a Nonius FR591 rotating anode equiped with a Montel 200 optics
The crystal-to-detector distance was 5.0 cm, and the data collection
was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total). One complete sphere of data was collected, to
better than 0.80\%A resolution.
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            21156
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         72.63
_reflns_number_total             6109
_reflns_number_gt                5282
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0842P)^2^+0.0323P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6109
_refine_ls_number_parameters     557
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.11464(4) 0.15958(3) 0.23688(3) 0.02059(12) Uani 1 1 d . . .
N1 N 0.01335(10) 0.16521(8) 0.10378(7) 0.0214(2) Uani 1 1 d . . .
N2 N 0.29538(11) 0.09048(8) 0.21164(7) 0.0233(2) Uani 1 1 d . . .
C1 C 0.19702(17) 0.41665(12) 0.47609(10) 0.0345(3) Uani 1 1 d . . .
H1A H 0.145(2) 0.4843(17) 0.4555(13) 0.061(6) Uiso 1 1 d . . .
H1B H 0.299(2) 0.4442(15) 0.4858(11) 0.041(4) Uiso 1 1 d . . .
H1C H 0.181(2) 0.4046(17) 0.5344(14) 0.059(6) Uiso 1 1 d . . .
C2 C 0.14419(13) 0.31096(10) 0.40772(8) 0.0247(3) Uani 1 1 d . . .
C3 C 0.05576(13) 0.22461(11) 0.43520(8) 0.0254(3) Uani 1 1 d . . .
H3 H 0.0436(16) 0.2399(12) 0.4940(10) 0.027(4) Uiso 1 1 d . . .
N3 N 0.17669(11) 0.30393(8) 0.32840(7) 0.0232(2) Uani 1 1 d . . .
C4 C -0.03016(12) 0.12606(10) 0.38554(8) 0.0233(2) Uani 1 1 d . . .
N4 N -0.02534(11) 0.08704(8) 0.30295(7) 0.0226(2) Uani 1 1 d . . .
C5 C -0.13846(15) 0.06802(12) 0.43021(10) 0.0308(3) Uani 1 1 d . . .
H5A H -0.2386(19) 0.0850(15) 0.3981(12) 0.044(5) Uiso 1 1 d . . .
H5B H -0.1172(18) 0.0973(15) 0.4926(12) 0.040(4) Uiso 1 1 d . . .
H5C H -0.1388(16) -0.0180(14) 0.4257(10) 0.031(4) Uiso 1 1 d . . .
C6 C -0.13299(14) -0.00865(11) 0.25567(9) 0.0259(3) Uani 1 1 d . . .
H6A H -0.1403(17) -0.0087(13) 0.1896(11) 0.033(4) Uiso 1 1 d . . .
H6B H -0.2307(17) 0.0035(13) 0.2603(10) 0.029(4) Uiso 1 1 d . . .
C7 C -0.09860(13) -0.13226(10) 0.27905(8) 0.0237(3) Uani 1 1 d . . .
C8 C 0.04234(15) -0.16256(12) 0.31604(9) 0.0300(3) Uani 1 1 d . . .
H8 H 0.1241(18) -0.1033(14) 0.3314(11) 0.039(4) Uiso 1 1 d . . .
C9 C 0.06862(16) -0.27924(13) 0.33158(10) 0.0357(3) Uani 1 1 d . . .
H9 H 0.1675(19) -0.2992(15) 0.3591(12) 0.044(5) Uiso 1 1 d . . .
C10 C -0.04502(18) -0.36539(12) 0.30966(10) 0.0381(3) Uani 1 1 d . . .
H10 H -0.027(2) -0.4485(16) 0.3212(12) 0.051(5) Uiso 1 1 d . . .
C11 C -0.18642(18) -0.33582(13) 0.27321(11) 0.0404(4) Uani 1 1 d . . .
H11 H -0.266(2) -0.3953(17) 0.2593(13) 0.057(5) Uiso 1 1 d . . .
C12 C -0.21260(15) -0.22019(12) 0.25832(10) 0.0325(3) Uani 1 1 d . . .
H12 H -0.311(2) -0.2018(16) 0.2342(13) 0.053(5) Uiso 1 1 d . . .
H12A H 0.2097(18) 0.4199(14) 0.2398(11) 0.042(4) Uiso 1 1 d . . .
H12B H 0.2604(17) 0.4765(14) 0.3439(10) 0.034(4) Uiso 1 1 d . . .
C13 C 0.26208(14) 0.40266(11) 0.30368(10) 0.0289(3) Uani 1 1 d . . .
C14 C 0.41854(13) 0.37837(10) 0.30496(8) 0.0245(3) Uani 1 1 d . . .
C15 C 0.46735(17) 0.38347(12) 0.22697(10) 0.0341(3) Uani 1 1 d . . .
H15 H 0.3944(19) 0.4005(15) 0.1716(12) 0.042(4) Uiso 1 1 d . . .
C16 C 0.61162(19) 0.36604(13) 0.22721(12) 0.0437(4) Uani 1 1 d . . .
H16 H 0.639(2) 0.3689(17) 0.1708(14) 0.059(6) Uiso 1 1 d . . .
C17 C 0.71004(17) 0.34117(12) 0.30561(12) 0.0421(4) Uani 1 1 d . . .
H17 H 0.809(2) 0.3288(18) 0.3003(14) 0.068(6) Uiso 1 1 d . . .
C18 C 0.66295(15) 0.33485(12) 0.38371(11) 0.0366(3) Uani 1 1 d . . .
H18 H 0.731(2) 0.3167(16) 0.4387(13) 0.055(5) Uiso 1 1 d . . .
C19 C 0.51864(14) 0.35349(11) 0.38354(9) 0.0291(3) Uani 1 1 d . . .
H19 H 0.4889(17) 0.3518(14) 0.4413(11) 0.035(4) Uiso 1 1 d . . .
C20 C 0.00301(15) 0.16119(11) -0.05880(9) 0.0282(3) Uani 1 1 d . . .
H20A H -0.0560(17) 0.2292(14) -0.0669(10) 0.032(4) Uiso 1 1 d . . .
H20B H -0.0636(19) 0.0914(16) -0.0830(12) 0.047(5) Uiso 1 1 d . . .
H20C H 0.0746(18) 0.1670(14) -0.0953(11) 0.040(4) Uiso 1 1 d . . .
C21 C 0.08238(13) 0.15125(10) 0.03860(8) 0.0217(2) Uani 1 1 d . . .
C22 C 0.22986(13) 0.12369(10) 0.05354(8) 0.0244(3) Uani 1 1 d . . .
H22 H 0.2687(17) 0.1196(13) -0.0018(11) 0.034(4) Uiso 1 1 d . . .
C23 C 0.32876(13) 0.09511(10) 0.13283(8) 0.0238(3) Uani 1 1 d . . .
C24 C 0.48018(15) 0.06924(13) 0.12334(11) 0.0337(3) Uani 1 1 d . . .
H24A H 0.553(2) 0.1280(18) 0.1581(13) 0.059(6) Uiso 1 1 d . . .
H24B H 0.489(2) 0.0709(16) 0.0584(13) 0.055(5) Uiso 1 1 d . . .
H24C H 0.507(2) -0.0088(16) 0.1426(12) 0.049(5) Uiso 1 1 d . . .
C25 C 0.40875(14) 0.06522(11) 0.29075(9) 0.0281(3) Uani 1 1 d . . .
H25A H 0.5046(18) 0.1061(14) 0.2931(11) 0.035(4) Uiso 1 1 d . . .
H25B H 0.3825(17) 0.1000(14) 0.3444(11) 0.036(4) Uiso 1 1 d . . .
C26 C 0.42894(13) -0.06345(10) 0.30599(8) 0.0237(3) Uani 1 1 d . . .
C27 C 0.51574(14) -0.08946(11) 0.38903(9) 0.0274(3) Uani 1 1 d . . .
H27 H 0.5549(17) -0.0263(14) 0.4355(11) 0.033(4) Uiso 1 1 d . . .
C28 C 0.54368(15) -0.20421(12) 0.40684(10) 0.0337(3) Uani 1 1 d . . .
H28 H 0.6063(19) -0.2172(15) 0.4627(12) 0.045(5) Uiso 1 1 d . . .
C29 C 0.48290(15) -0.29590(12) 0.34184(10) 0.0348(3) Uani 1 1 d . . .
H29 H 0.4984(17) -0.3775(15) 0.3520(11) 0.039(4) Uiso 1 1 d . . .
C30 C 0.39460(15) -0.27154(11) 0.25980(10) 0.0319(3) Uani 1 1 d . . .
H30 H 0.3488(18) -0.3339(15) 0.2138(12) 0.042(4) Uiso 1 1 d . . .
C31 C 0.36826(14) -0.15580(11) 0.24149(9) 0.0280(3) Uani 1 1 d . . .
H31 H 0.3055(17) -0.1394(14) 0.1802(11) 0.036(4) Uiso 1 1 d . . .
C32 C -0.14382(13) 0.18414(11) 0.07750(9) 0.0262(3) Uani 1 1 d . . .
H32A H -0.1847(16) 0.1699(13) 0.1314(11) 0.032(4) Uiso 1 1 d . . .
H32B H -0.1995(16) 0.1254(13) 0.0273(10) 0.031(4) Uiso 1 1 d . . .
C33 C -0.18154(13) 0.30679(11) 0.05281(8) 0.0247(3) Uani 1 1 d . . .
C34 C -0.09008(16) 0.40511(12) 0.09253(11) 0.0361(3) Uani 1 1 d . . .
H34 H 0.0048(19) 0.3961(15) 0.1342(12) 0.046(5) Uiso 1 1 d . . .
C35 C -0.1298(2) 0.51744(13) 0.07224(12) 0.0439(4) Uani 1 1 d . . .
H35 H -0.060(2) 0.5858(17) 0.0999(13) 0.057(5) Uiso 1 1 d . . .
C36 C -0.2614(2) 0.53184(14) 0.01198(11) 0.0450(4) Uani 1 1 d . . .
H36 H -0.284(2) 0.6156(17) -0.0034(13) 0.061(6) Uiso 1 1 d . . .
C37 C -0.35311(18) 0.43458(14) -0.02799(11) 0.0430(4) Uani 1 1 d . . .
H37 H -0.447(2) 0.4460(18) -0.0701(14) 0.063(6) Uiso 1 1 d . . .
C38 C -0.31409(15) 0.32257(13) -0.00774(9) 0.0335(3) Uani 1 1 d . . .
H38 H -0.383(2) 0.2530(16) -0.0373(12) 0.052(5) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0234(2) 0.0178(2) 0.0207(2) 0.00269(15) 0.00502(15) 0.00381(15)
N1 0.0215(5) 0.0189(5) 0.0233(5) 0.0041(4) 0.0039(4) 0.0045(4)
N2 0.0241(5) 0.0185(5) 0.0255(5) 0.0012(4) 0.0022(4) 0.0056(4)
C1 0.0389(8) 0.0276(7) 0.0333(8) -0.0073(6) 0.0045(6) 0.0021(6)
C2 0.0244(6) 0.0210(6) 0.0255(6) -0.0017(5) 0.0007(4) 0.0055(4)
C3 0.0279(6) 0.0278(6) 0.0205(6) 0.0004(5) 0.0058(4) 0.0047(5)
N3 0.0244(5) 0.0182(5) 0.0263(5) 0.0023(4) 0.0052(4) 0.0006(4)
C4 0.0227(6) 0.0235(6) 0.0240(6) 0.0058(5) 0.0047(4) 0.0049(4)
N4 0.0245(5) 0.0187(5) 0.0235(5) 0.0020(4) 0.0044(4) 0.0008(4)
C5 0.0316(7) 0.0324(7) 0.0316(7) 0.0061(5) 0.0129(5) 0.0035(5)
C6 0.0263(6) 0.0224(6) 0.0260(7) 0.0038(5) 0.0011(5) -0.0007(5)
C7 0.0289(6) 0.0223(6) 0.0212(6) 0.0023(4) 0.0088(4) 0.0015(5)
C8 0.0300(7) 0.0293(7) 0.0319(7) 0.0073(5) 0.0086(5) 0.0029(5)
C9 0.0381(8) 0.0358(8) 0.0378(8) 0.0106(6) 0.0138(6) 0.0139(6)
C10 0.0545(9) 0.0239(7) 0.0413(8) 0.0063(6) 0.0192(7) 0.0113(6)
C11 0.0449(8) 0.0240(7) 0.0520(9) 0.0011(6) 0.0133(7) -0.0023(6)
C12 0.0312(7) 0.0249(7) 0.0401(8) 0.0022(5) 0.0076(5) -0.0002(5)
C13 0.0287(6) 0.0189(6) 0.0376(7) 0.0078(5) 0.0047(5) 0.0001(5)
C14 0.0285(6) 0.0141(5) 0.0294(6) 0.0012(4) 0.0056(5) -0.0024(4)
C15 0.0471(8) 0.0261(6) 0.0300(7) 0.0033(5) 0.0117(6) 0.0004(6)
C16 0.0559(10) 0.0307(7) 0.0541(10) 0.0018(7) 0.0332(8) 0.0012(7)
C17 0.0349(7) 0.0231(7) 0.0706(11) -0.0044(7) 0.0208(7) -0.0001(6)
C18 0.0311(7) 0.0232(6) 0.0490(9) -0.0035(6) -0.0004(6) 0.0021(5)
C19 0.0323(7) 0.0224(6) 0.0301(7) 0.0002(5) 0.0039(5) 0.0022(5)
C20 0.0374(7) 0.0238(6) 0.0222(6) 0.0026(5) 0.0046(5) 0.0056(5)
C21 0.0282(6) 0.0141(5) 0.0222(6) 0.0023(4) 0.0048(4) 0.0026(4)
C22 0.0291(6) 0.0197(6) 0.0262(6) 0.0011(5) 0.0102(5) 0.0037(5)
C23 0.0232(6) 0.0159(5) 0.0323(7) -0.0017(4) 0.0075(5) 0.0027(4)
C24 0.0265(7) 0.0313(7) 0.0443(8) -0.0008(6) 0.0107(6) 0.0063(5)
C25 0.0285(6) 0.0217(6) 0.0289(7) -0.0016(5) -0.0027(5) 0.0067(5)
C26 0.0210(5) 0.0228(6) 0.0271(6) 0.0015(5) 0.0054(4) 0.0043(4)
C27 0.0274(6) 0.0286(6) 0.0258(6) 0.0036(5) 0.0055(5) 0.0009(5)
C28 0.0346(7) 0.0346(7) 0.0313(7) 0.0138(6) 0.0040(5) 0.0038(5)
C29 0.0356(7) 0.0230(6) 0.0467(9) 0.0109(6) 0.0098(6) 0.0036(5)
C30 0.0331(7) 0.0224(6) 0.0391(8) -0.0001(5) 0.0082(6) 0.0007(5)
C31 0.0264(6) 0.0256(6) 0.0298(7) 0.0011(5) 0.0025(5) 0.0044(5)
C32 0.0233(6) 0.0241(6) 0.0312(7) 0.0085(5) 0.0044(5) 0.0045(5)
C33 0.0278(6) 0.0257(6) 0.0228(6) 0.0057(5) 0.0078(5) 0.0089(5)
C34 0.0369(7) 0.0276(7) 0.0416(8) 0.0070(6) 0.0036(6) 0.0062(6)
C35 0.0574(10) 0.0257(7) 0.0478(9) 0.0056(6) 0.0101(7) 0.0073(7)
C36 0.0670(11) 0.0318(8) 0.0415(9) 0.0120(6) 0.0164(7) 0.0255(7)
C37 0.0485(9) 0.0452(9) 0.0360(8) 0.0117(7) 0.0049(6) 0.0263(7)
C38 0.0343(7) 0.0357(7) 0.0302(7) 0.0054(6) 0.0046(5) 0.0121(6)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N4 . . 2.0322(11) Y
Mg1 N2 . . 2.0350(11) Y
Mg1 N1 . . 2.0393(11) Y
Mg1 N3 . . 2.0547(11) Y
N1 C21 . . 1.3303(15) Y
N1 C32 . . 1.4734(15) Y
N2 C23 . . 1.3287(16) Y
N2 C25 . . 1.4657(15) Y
C1 C2 . . 1.5225(17) Y
C1 H1a . . 0.97(2) ?
C1 H1b . . 0.970(18) ?
C1 H1c . . 0.96(2) ?
C2 N3 . . 1.3274(16) Y
C2 C3 . . 1.4121(17) Y
C3 C4 . . 1.4101(17) Y
C3 H3 . . 0.944(15) ?
N3 C13 . . 1.4773(15) Y
C4 N4 . . 1.3291(16) Y
C4 C5 . . 1.5151(16) Y
N4 C6 . . 1.4711(15) Y
C5 H5a . . 0.991(18) ?
C5 H5b . . 0.962(17) ?
C5 H5c . . 0.983(16) ?
C6 C7 . . 1.5182(16) Y
C6 H6a . . 1.001(16) ?
C6 H6b . . 0.962(16) ?
C7 C8 . . 1.3873(18) Y
C7 C12 . . 1.3932(17) Y
C8 C9 . . 1.3994(19) Y
C8 H8 . . 0.971(16) ?
C9 C10 . . 1.377(2) Y
C9 H9 . . 0.974(18) ?
C10 C11 . . 1.387(2) Y
C10 H10 . . 0.997(19) ?
C11 C12 . . 1.3857(19) Y
C11 H11 . . 0.958(19) ?
C12 H12 . . 0.954(19) ?
C13 C14 . . 1.5169(17) Y
C13 H12a . . 1.022(17) ?
C13 H12b . . 1.016(16) ?
C14 C15 . . 1.3905(18) Y
C14 C19 . . 1.3952(18) Y
C15 C16 . . 1.389(2) Y
C15 H15 . . 0.992(17) ?
C16 C17 . . 1.386(2) Y
C16 H16 . . 0.96(2) ?
C17 C18 . . 1.385(2) Y
C17 H17 . . 0.98(2) ?
C18 C19 . . 1.3928(19) Y
C18 H18 . . 0.972(19) ?
C19 H19 . . 0.996(16) ?
C20 C21 . . 1.5140(17) Y
C20 H20a . . 0.981(16) ?
C20 H20b . . 0.980(18) ?
C20 H20c . . 0.983(17) ?
C21 C22 . . 1.4140(17) Y
C22 C23 . . 1.4110(17) Y
C22 H22 . . 1.007(16) ?
C23 C24 . . 1.5187(16) Y
C24 H24a . . 0.96(2) ?
C24 H24b . . 1.02(2) ?
C24 H24c . . 0.988(19) ?
C25 C26 . . 1.5239(17) Y
C25 H25a . . 0.988(16) ?
C25 H25b . . 0.983(16) ?
C26 C31 . . 1.3920(17) Y
C26 C27 . . 1.3968(17) Y
C27 C28 . . 1.3880(19) Y
C27 H27 . . 0.969(16) ?
C28 C29 . . 1.391(2) Y
C28 H28 . . 0.941(18) ?
C29 C30 . . 1.385(2) Y
C29 H29 . . 0.971(17) ?
C30 C31 . . 1.3979(18) Y
C30 H30 . . 0.970(17) ?
C31 H31 . . 1.017(16) ?
C32 C33 . . 1.5196(16) Y
C32 H32a . . 1.016(15) ?
C32 H32b . . 1.006(15) ?
C33 C34 . . 1.3868(19) Y
C33 C38 . . 1.3931(18) Y
C34 C35 . . 1.3952(19) Y
C34 H34 . . 0.980(18) ?
C35 C36 . . 1.381(2) Y
C35 H35 . . 0.992(19) ?
C36 C37 . . 1.380(2) Y
C36 H36 . . 1.03(2) ?
C37 C38 . . 1.390(2) Y
C37 H37 . . 0.98(2) ?
C38 H38 . . 1.006(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 MG1 N2 . . . 127.24(4) Y
N4 MG1 N1 . . . 110.52(4) Y
N2 MG1 N1 . . . 93.85(4) Y
N4 MG1 N3 . . . 94.01(4) Y
N2 MG1 N3 . . . 109.67(4) Y
N1 MG1 N3 . . . 124.74(4) Y
C21 N1 C32 . . . 117.85(10) Y
C21 N1 MG1 . . . 122.99(8) Y
C32 N1 MG1 . . . 119.15(8) Y
C23 N2 C25 . . . 119.15(10) Y
C23 N2 MG1 . . . 122.59(8) Y
C25 N2 MG1 . . . 116.12(8) Y
C2 C1 H1A . . . 110.3(12) ?
C2 C1 H1B . . . 115.8(10) ?
H1A C1 H1B . . . 103.4(15) ?
C2 C1 H1C . . . 113.2(12) ?
H1A C1 H1C . . . 106.4(16) ?
H1B C1 H1C . . . 107.1(15) ?
N3 C2 C3 . . . 123.81(11) Y
N3 C2 C1 . . . 121.86(12) Y
C3 C2 C1 . . . 114.31(11) Y
C4 C3 C2 . . . 130.11(11) Y
C4 C3 H3 . . . 114.6(9) ?
C2 C3 H3 . . . 114.9(9) ?
C2 N3 C13 . . . 119.60(10) Y
C2 N3 MG1 . . . 122.83(8) Y
C13 N3 MG1 . . . 117.57(8) Y
N4 C4 C3 . . . 124.11(11) Y
N4 C4 C5 . . . 120.16(11) Y
C3 C4 C5 . . . 115.66(11) Y
C4 N4 C6 . . . 117.87(10) Y
C4 N4 MG1 . . . 123.17(8) Y
C6 N4 MG1 . . . 118.85(8) Y
C4 C5 H5A . . . 108.7(10) ?
C4 C5 H5B . . . 109.8(10) ?
H5A C5 H5B . . . 110.6(14) ?
C4 C5 H5C . . . 112.9(9) ?
H5A C5 H5C . . . 105.2(13) ?
H5B C5 H5C . . . 109.5(13) ?
N4 C6 C7 . . . 116.74(10) Y
N4 C6 H6A . . . 108.2(9) ?
C7 C6 H6A . . . 105.3(9) ?
N4 C6 H6B . . . 112.9(9) ?
C7 C6 H6B . . . 108.8(9) ?
H6A C6 H6B . . . 103.8(12) ?
C8 C7 C12 . . . 118.57(12) Y
C8 C7 C6 . . . 122.86(11) Y
C12 C7 C6 . . . 118.49(11) Y
C7 C8 C9 . . . 120.37(12) Y
C7 C8 H8 . . . 120.5(10) ?
C9 C8 H8 . . . 119.1(10) ?
C10 C9 C8 . . . 120.36(13) Y
C10 C9 H9 . . . 119.9(10) ?
C8 C9 H9 . . . 119.7(10) ?
C9 C10 C11 . . . 119.69(13) Y
C9 C10 H10 . . . 120.4(11) ?
C11 C10 H10 . . . 119.9(11) ?
C12 C11 C10 . . . 119.97(13) Y
C12 C11 H11 . . . 120.2(12) ?
C10 C11 H11 . . . 119.8(12) ?
C11 C12 C7 . . . 121.04(13) Y
C11 C12 H12 . . . 118.4(11) ?
C7 C12 H12 . . . 120.6(11) ?
N3 C13 C14 . . . 114.14(10) Y
N3 C13 H12A . . . 107.3(9) ?
C14 C13 H12A . . . 108.4(9) ?
N3 C13 H12B . . . 110.3(9) ?
C14 C13 H12B . . . 110.3(9) ?
H12A C13 H12B . . . 106.0(12) ?
C15 C14 C19 . . . 117.88(12) Y
C15 C14 C13 . . . 120.18(12) Y
C19 C14 C13 . . . 121.91(12) Y
C16 C15 C14 . . . 121.28(14) Y
C16 C15 H15 . . . 122.0(10) ?
C14 C15 H15 . . . 116.8(10) ?
C17 C16 C15 . . . 120.33(14) Y
C17 C16 H16 . . . 122.0(12) ?
C15 C16 H16 . . . 117.7(12) ?
C18 C17 C16 . . . 119.13(14) Y
C18 C17 H17 . . . 125.3(13) ?
C16 C17 H17 . . . 115.6(13) ?
C17 C18 C19 . . . 120.45(14) Y
C17 C18 H18 . . . 119.3(11) ?
C19 C18 H18 . . . 120.2(11) ?
C18 C19 C14 . . . 120.91(13) Y
C18 C19 H19 . . . 118.7(9) ?
C14 C19 H19 . . . 120.3(9) ?
C21 C20 H20A . . . 113.0(9) ?
C21 C20 H20B . . . 110.8(10) ?
H20A C20 H20B . . . 106.9(13) ?
C21 C20 H20C . . . 109.4(10) ?
H20A C20 H20C . . . 108.8(13) ?
H20B C20 H20C . . . 107.6(13) ?
N1 C21 C22 . . . 123.78(11) Y
N1 C21 C20 . . . 120.66(11) Y
C22 C21 C20 . . . 115.54(11) Y
C23 C22 C21 . . . 130.19(11) Y
C23 C22 H22 . . . 114.9(9) ?
C21 C22 H22 . . . 114.9(9) ?
N2 C23 C22 . . . 123.71(11) Y
N2 C23 C24 . . . 120.75(11) Y
C22 C23 C24 . . . 115.54(11) Y
C23 C24 H24A . . . 110.7(12) ?
C23 C24 H24B . . . 112.8(11) ?
H24A C24 H24B . . . 105.3(15) ?
C23 C24 H24C . . . 112.2(10) ?
H24A C24 H24C . . . 108.9(15) ?
H24B C24 H24C . . . 106.6(14) ?
N2 C25 C26 . . . 117.07(10) Y
N2 C25 H25A . . . 112.1(9) ?
C26 C25 H25A . . . 109.3(9) ?
N2 C25 H25B . . . 107.4(9) ?
C26 C25 H25B . . . 106.1(9) ?
H25A C25 H25B . . . 103.9(13) ?
C31 C26 C27 . . . 118.43(11) Y
C31 C26 C25 . . . 123.78(11) Y
C27 C26 C25 . . . 117.77(11) Y
C28 C27 C26 . . . 121.20(12) Y
C28 C27 H27 . . . 119.5(9) ?
C26 C27 H27 . . . 119.3(9) ?
C27 C28 C29 . . . 119.94(13) Y
C27 C28 H28 . . . 118.2(11) ?
C29 C28 H28 . . . 121.8(11) ?
C30 C29 C28 . . . 119.46(12) Y
C30 C29 H29 . . . 118.0(10) ?
C28 C29 H29 . . . 122.5(10) ?
C29 C30 C31 . . . 120.53(13) Y
C29 C30 H30 . . . 121.2(10) ?
C31 C30 H30 . . . 118.2(10) ?
C26 C31 C30 . . . 120.42(12) Y
C26 C31 H31 . . . 120.1(9) ?
C30 C31 H31 . . . 119.5(9) ?
N1 C32 C33 . . . 115.98(10) Y
N1 C32 H32A . . . 107.3(9) ?
C33 C32 H32A . . . 105.9(9) ?
N1 C32 H32B . . . 111.9(9) ?
C33 C32 H32B . . . 109.0(9) ?
H32A C32 H32B . . . 106.0(12) ?
C34 C33 C38 . . . 118.56(12) Y
C34 C33 C32 . . . 121.56(11) Y
C38 C33 C32 . . . 119.80(12) Y
C33 C34 C35 . . . 120.77(14) Y
C33 C34 H34 . . . 120.0(10) ?
C35 C34 H34 . . . 119.2(10) ?
C36 C35 C34 . . . 120.08(15) Y
C36 C35 H35 . . . 121.0(11) ?
C34 C35 H35 . . . 118.9(11) ?
C37 C36 C35 . . . 119.61(13) Y
C37 C36 H36 . . . 122.6(11) ?
C35 C36 H36 . . . 117.7(11) ?
C36 C37 C38 . . . 120.46(14) Y
C36 C37 H37 . . . 118.8(12) ?
C38 C37 H37 . . . 120.7(12) ?
C37 C38 C33 . . . 120.52(14) Y
C37 C38 H38 . . . 119.1(11) ?
C33 C38 H38 . . . 120.4(11) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 MG1 N1 C21 . . . . -145.59(9) Y
N2 MG1 N1 C21 . . . . -13.31(9) Y
N3 MG1 N1 C21 . . . . 103.90(9) Y
N4 MG1 N1 C32 . . . . 33.65(9) Y
N2 MG1 N1 C32 . . . . 165.93(8) Y
N3 MG1 N1 C32 . . . . -76.86(9) Y
N4 MG1 N2 C23 . . . . 137.79(9) Y
N1 MG1 N2 C23 . . . . 18.29(10) Y
N3 MG1 N2 C23 . . . . -110.81(9) Y
N4 MG1 N2 C25 . . . . -59.03(10) Y
N1 MG1 N2 C25 . . . . -178.54(8) Y
N3 MG1 N2 C25 . . . . 52.37(9) Y
N3 C2 C3 C4 . . . . -9.5(2) Y
C1 C2 C3 C4 . . . . 168.81(12) Y
C3 C2 N3 C13 . . . . 175.97(11) Y
C1 C2 N3 C13 . . . . -2.18(17) Y
C3 C2 N3 MG1 . . . . -4.55(16) Y
C1 C2 N3 MG1 . . . . 177.30(9) Y
N4 MG1 N3 C2 . . . . 11.99(10) Y
N2 MG1 N3 C2 . . . . -120.02(9) Y
N1 MG1 N3 C2 . . . . 130.43(9) Y
N4 MG1 N3 C13 . . . . -168.52(8) Y
N2 MG1 N3 C13 . . . . 59.47(9) Y
N1 MG1 N3 C13 . . . . -50.08(10) Y
C2 C3 C4 N4 . . . . 10.5(2) Y
C2 C3 C4 C5 . . . . -166.25(12) Y
C3 C4 N4 C6 . . . . -173.30(11) Y
C5 C4 N4 C6 . . . . 3.31(16) Y
C3 C4 N4 MG1 . . . . 2.90(16) Y
C5 C4 N4 MG1 . . . . 179.51(9) Y
N2 MG1 N4 C4 . . . . 107.33(10) Y
N1 MG1 N4 C4 . . . . -140.68(9) Y
N3 MG1 N4 C4 . . . . -11.17(10) Y
N2 MG1 N4 C6 . . . . -76.51(10) Y
N1 MG1 N4 C6 . . . . 35.49(9) Y
N3 MG1 N4 C6 . . . . 164.99(8) Y
C4 N4 C6 C7 . . . . -81.58(14) Y
MG1 N4 C6 C7 . . . . 102.05(11) Y
N4 C6 C7 C8 . . . . -22.41(18) Y
N4 C6 C7 C12 . . . . 160.85(12) Y
C12 C7 C8 C9 . . . . 0.3(2) Y
C6 C7 C8 C9 . . . . -176.42(12) Y
C7 C8 C9 C10 . . . . 0.5(2) Y
C8 C9 C10 C11 . . . . -0.9(2) Y
C9 C10 C11 C12 . . . . 0.5(2) Y
C10 C11 C12 C7 . . . . 0.3(2) Y
C8 C7 C12 C11 . . . . -0.7(2) Y
C6 C7 C12 C11 . . . . 176.16(13) Y
C2 N3 C13 C14 . . . . 107.52(13) Y
MG1 N3 C13 C14 . . . . -71.99(12) Y
N3 C13 C14 C15 . . . . 120.25(13) Y
N3 C13 C14 C19 . . . . -61.44(16) Y
C19 C14 C15 C16 . . . . -0.89(19) Y
C13 C14 C15 C16 . . . . 177.49(12) Y
C14 C15 C16 C17 . . . . 1.0(2) Y
C15 C16 C17 C18 . . . . -0.5(2) Y
C16 C17 C18 C19 . . . . -0.1(2) Y
C17 C18 C19 C14 . . . . 0.26(19) Y
C15 C14 C19 C18 . . . . 0.25(18) Y
C13 C14 C19 C18 . . . . -178.10(11) Y
C32 N1 C21 C22 . . . . -175.05(10) Y
MG1 N1 C21 C22 . . . . 4.21(16) Y
C32 N1 C21 C20 . . . . 3.23(15) Y
MG1 N1 C21 C20 . . . . -177.51(8) Y
N1 C21 C22 C23 . . . . 6.5(2) Y
C20 C21 C22 C23 . . . . -171.89(12) Y
C25 N2 C23 C22 . . . . -177.16(11) Y
MG1 N2 C23 C22 . . . . -14.47(16) Y
C25 N2 C23 C24 . . . . 2.76(16) Y
MG1 N2 C23 C24 . . . . 165.44(9) Y
C21 C22 C23 N2 . . . . -0.6(2) Y
C21 C22 C23 C24 . . . . 179.46(12) Y
C23 N2 C25 C26 . . . . -86.72(14) Y
MG1 N2 C25 C26 . . . . 109.49(11) Y
N2 C25 C26 C31 . . . . 13.14(18) Y
N2 C25 C26 C27 . . . . -168.12(11) Y
C31 C26 C27 C28 . . . . 1.17(19) Y
C25 C26 C27 C28 . . . . -177.64(12) Y
C26 C27 C28 C29 . . . . -1.0(2) Y
C27 C28 C29 C30 . . . . -0.1(2) Y
C28 C29 C30 C31 . . . . 1.0(2) Y
C27 C26 C31 C30 . . . . -0.24(19) Y
C25 C26 C31 C30 . . . . 178.49(12) Y
C29 C30 C31 C26 . . . . -0.9(2) Y
C21 N1 C32 C33 . . . . -77.61(14) Y
MG1 N1 C32 C33 . . . . 103.10(11) Y
N1 C32 C33 C34 . . . . -31.28(18) Y
N1 C32 C33 C38 . . . . 151.94(12) Y
C38 C33 C34 C35 . . . . -0.1(2) Y
C32 C33 C34 C35 . . . . -176.92(13) Y
C33 C34 C35 C36 . . . . 0.0(2) Y
C34 C35 C36 C37 . . . . -0.1(3) Y
C35 C36 C37 C38 . . . . 0.2(3) Y
C36 C37 C38 C33 . . . . -0.3(2) Y
C34 C33 C38 C37 . . . . 0.3(2) Y
C32 C33 C38 C37 . . . . 177.15(13) Y

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        72.63
_diffrn_measured_fraction_theta_full 0.958
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045

#=============================================================================
#
# Complex 4
#

data_toddw8
_database_code_depnum_ccdc_archive 'CCDC 786262'
#TrackingRef '- frederic-2.cif'

_vrf_PLAT220_toddw8              
;
RESPONSE: The benzyl substituent C6-C12 shows thermal parameters
indicating either a slight disorder or a coupled thermal vibration,
which results in enlarged thermal ellipsoids for C10-C12.
Since the obtained geometry of this benzyl substituent and the
substituent C13-C19, which does not show this disorder/vibration, are
pratically identical, the determined atom positions seem to be reasonable
equilibrium positions for the substituent and we decided to accept the
enlarged thermal parameters instead of refining it as a disordered molecule.
;

_vrf_PLAT029_toddw8              
;
RESPONSE:
Due to geometrical constraints of the instrument and the use of copper
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data
completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98%
for all other crystal systems.

(Note: This comment is routinely included into the CIF-file and can be ignored
if the data completeness is satisfactory.)
;

_vrf_PLAT213_toddw8              
;
RESPONSE: see comments above
;

_vrf_PLAT241_toddw8              
;
RESPONSE: see comments above
;

_vrf_PLAT153_toddw8              
;
RESPONSE: Values correct. Unrounded values are:
0.00020, 0.00022, and 0.00024.
;

_vrf_PLAT154_toddw8              
;
RESPONSE: Values correct. Unrounded values are:
0.0012, 0.0011, and 0.0010.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H60 Mg2 N4 O2'
_chemical_formula_sum            'C46 H60 Mg2 N4 O2'
_chemical_formula_weight         749.60
_chemical_compound_source        'Synthesized by the authors. See text'

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'
O O 0.0492 0.0322 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0643(2)
_cell_length_b                   10.7726(2)
_cell_length_c                   11.8549(2)
_cell_angle_alpha                69.2650(10)
_cell_angle_beta                 77.0850(10)
_cell_angle_gamma                64.6290(10)
_cell_volume                     1082.18(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150
_cell_measurement_reflns_used    6226
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      72.11

_exptl_crystal_description       block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_T_max  0.8794
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Platform diffractometer, equipped with a Bruker SMART 4K
Charged-Coupled Device (CCD) Area Detector using the program APEX2 and
a Nonius FR591 rotating anode equiped with a Montel 200 optics
The crystal-to-detector distance was 5.0 cm, and the data collection
was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over four different parts of the reciprocal space
(132 frames total). One complete sphere of data was collected, to
better than 0.80\%A resolution.
;

_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 5.5
_diffrn_reflns_number            14308
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         72.57
_reflns_number_total             4129
_reflns_number_gt                3431
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4129
_refine_ls_number_parameters     246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1435
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.03293(5) 0.62856(5) 0.46575(4) 0.01681(16) Uani 1 1 d . . .
N1 N 0.08618(13) 0.73557(13) 0.54936(11) 0.0200(3) Uani 1 1 d . . .
N2 N 0.06213(14) 0.75796(13) 0.29669(11) 0.0214(3) Uani 1 1 d . . .
O1 O 0.13738(11) 0.42479(10) 0.47107(9) 0.0193(2) Uani 1 1 d . . .
C1 C 0.20547(19) 0.89184(17) 0.55410(18) 0.0320(4) Uani 1 1 d . . .
H1A H 0.2432 0.8249 0.6293 0.048 Uiso 1 1 calc R . .
H1B H 0.1209 0.9724 0.5697 0.048 Uiso 1 1 calc R . .
H1C H 0.2803 0.9246 0.5044 0.048 Uiso 1 1 calc R . .
C2 C 0.16134(16) 0.81903(15) 0.48944(15) 0.0216(3) Uani 1 1 d . . .
C3 C 0.19927(17) 0.85144(17) 0.36350(15) 0.0265(4) Uani 1 1 d . . .
H3A H 0.2693 0.8928 0.3358 0.032 Uiso 1 1 calc R . .
C4 C 0.14763(17) 0.83086(17) 0.27311(15) 0.0259(4) Uani 1 1 d . . .
C5 C 0.1947(2) 0.9010(2) 0.14380(17) 0.0436(5) Uani 1 1 d . . .
H5A H 0.1087 0.9654 0.1008 0.065 Uiso 1 1 calc R . .
H5B H 0.2541 0.8282 0.1045 0.065 Uiso 1 1 calc R . .
H5C H 0.2509 0.9537 0.1443 0.065 Uiso 1 1 calc R . .
C6 C 0.03629(18) 0.72737(19) 0.67726(15) 0.0278(4) Uani 1 1 d . . .
H6A H -0.0468 0.6978 0.6987 0.033 Uiso 1 1 calc R . .
H6B H 0.0003 0.8233 0.6852 0.033 Uiso 1 1 calc R . .
C7 C 0.1494(2) 0.62711(18) 0.76872(15) 0.0288(4) Uani 1 1 d . . .
C8 C 0.2930(2) 0.54562(19) 0.73756(16) 0.0316(4) Uani 1 1 d . . .
H8A H 0.3233 0.5502 0.6566 0.038 Uiso 1 1 calc R . .
C9 C 0.3933(2) 0.4569(2) 0.82392(19) 0.0416(5) Uani 1 1 d . . .
H9A H 0.4898 0.4030 0.8009 0.050 Uiso 1 1 calc R . .
C10 C 0.3493(3) 0.4493(2) 0.9439(2) 0.0666(8) Uani 1 1 d . . .
H10A H 0.4157 0.3907 1.0025 0.080 Uiso 1 1 calc R . .
C11 C 0.2061(4) 0.5292(3) 0.9761(2) 0.0981(13) Uani 1 1 d . . .
H11A H 0.1758 0.5238 1.0572 0.118 Uiso 1 1 calc R . .
C12 C 0.1066(3) 0.6174(3) 0.88960(19) 0.0695(9) Uani 1 1 d . . .
H12A H 0.0100 0.6707 0.9130 0.083 Uiso 1 1 calc R . .
C13 C 0.00105(18) 0.75307(18) 0.19787(15) 0.0281(4) Uani 1 1 d . . .
H13A H 0.0051 0.6567 0.2144 0.034 Uiso 1 1 calc R . .
H13B H 0.0618 0.7737 0.1233 0.034 Uiso 1 1 calc R . .
C14 C -0.15689(18) 0.85882(17) 0.18068(13) 0.0252(3) Uani 1 1 d . . .
C15 C -0.20402(19) 0.99739(19) 0.18873(15) 0.0312(4) Uani 1 1 d . . .
H15A H -0.1377 1.0268 0.2050 0.037 Uiso 1 1 calc R . .
C16 C -0.3495(2) 1.0920(2) 0.17262(17) 0.0415(5) Uani 1 1 d . . .
H16A H -0.3798 1.1849 0.1770 0.050 Uiso 1 1 calc R . .
C17 C -0.4490(2) 1.0490(3) 0.1502(2) 0.0512(6) Uani 1 1 d . . .
H17A H -0.5469 1.1119 0.1410 0.061 Uiso 1 1 calc R . .
C18 C -0.4029(2) 0.9124(3) 0.1413(2) 0.0548(6) Uani 1 1 d . . .
H18A H -0.4698 0.8835 0.1251 0.066 Uiso 1 1 calc R . .
C19 C -0.2581(2) 0.8177(2) 0.15623(17) 0.0382(4) Uani 1 1 d . . .
H19A H -0.2282 0.7257 0.1499 0.046 Uiso 1 1 calc R . .
C20 C 0.28822(15) 0.35134(16) 0.43406(14) 0.0206(3) Uani 1 1 d . . .
C21 C 0.38615(18) 0.38664(19) 0.48913(17) 0.0335(4) Uani 1 1 d . . .
H21A H 0.3630 0.4883 0.4605 0.050 Uiso 1 1 calc R . .
H21B H 0.4879 0.3365 0.4658 0.050 Uiso 1 1 calc R . .
H21C H 0.3692 0.3574 0.5758 0.050 Uiso 1 1 calc R . .
C22 C 0.32410(19) 0.19013(17) 0.47822(17) 0.0330(4) Uani 1 1 d . . .
H22A H 0.2621 0.1690 0.4430 0.049 Uiso 1 1 calc R . .
H22B H 0.3071 0.1600 0.5648 0.049 Uiso 1 1 calc R . .
H22C H 0.4257 0.1398 0.4547 0.049 Uiso 1 1 calc R . .
C23 C 0.31193(19) 0.40009(19) 0.29652(15) 0.0309(4) Uani 1 1 d . . .
H23A H 0.2895 0.5016 0.2689 0.046 Uiso 1 1 calc R . .
H23B H 0.2483 0.3796 0.2625 0.046 Uiso 1 1 calc R . .
H23C H 0.4129 0.3499 0.2714 0.046 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0146(3) 0.0155(3) 0.0209(3) -0.0055(2) -0.00201(19) -0.0059(2)
N1 0.0181(6) 0.0198(6) 0.0230(6) -0.0061(5) -0.0037(5) -0.0072(5)
N2 0.0184(6) 0.0214(6) 0.0211(6) -0.0051(5) -0.0042(5) -0.0043(5)
O1 0.0117(5) 0.0182(5) 0.0264(5) -0.0084(4) 0.0013(4) -0.0043(4)
C1 0.0286(9) 0.0217(8) 0.0504(11) -0.0102(8) -0.0158(8) -0.0081(7)
C2 0.0159(7) 0.0142(7) 0.0346(9) -0.0058(6) -0.0080(6) -0.0038(6)
C3 0.0204(8) 0.0229(8) 0.0347(9) 0.0004(7) -0.0051(6) -0.0126(7)
C4 0.0190(7) 0.0234(8) 0.0266(8) -0.0017(6) -0.0018(6) -0.0049(6)
C5 0.0375(11) 0.0524(12) 0.0293(10) 0.0057(9) -0.0004(8) -0.0220(10)
C6 0.0252(8) 0.0361(9) 0.0267(8) -0.0148(7) -0.0005(7) -0.0122(7)
C7 0.0382(10) 0.0272(8) 0.0251(8) -0.0090(7) -0.0068(7) -0.0132(8)
C8 0.0334(9) 0.0331(9) 0.0319(9) -0.0049(7) -0.0086(7) -0.0168(8)
C9 0.0423(11) 0.0321(9) 0.0524(12) 0.0000(9) -0.0221(9) -0.0171(9)
C10 0.104(2) 0.0415(12) 0.0484(14) -0.0035(10) -0.0489(14) -0.0093(14)
C11 0.137(3) 0.0739(18) 0.0308(12) -0.0214(12) -0.0343(15) 0.025(2)
C12 0.087(2) 0.0589(15) 0.0285(11) -0.0178(10) -0.0084(11) 0.0088(14)
C13 0.0277(9) 0.0313(9) 0.0235(8) -0.0112(7) -0.0063(6) -0.0053(7)
C14 0.0260(8) 0.0287(8) 0.0166(7) -0.0030(6) -0.0052(6) -0.0080(7)
C15 0.0296(9) 0.0336(9) 0.0267(8) -0.0108(7) -0.0063(7) -0.0053(8)
C16 0.0343(10) 0.0383(10) 0.0371(10) -0.0115(8) -0.0096(8) 0.0031(9)
C17 0.0243(10) 0.0558(13) 0.0530(13) -0.0051(11) -0.0117(9) -0.0012(9)
C18 0.0330(11) 0.0610(14) 0.0691(16) -0.0047(12) -0.0217(10) -0.0199(11)
C19 0.0362(10) 0.0372(10) 0.0416(10) -0.0036(8) -0.0133(8) -0.0159(9)
C20 0.0120(7) 0.0180(7) 0.0283(8) -0.0085(6) 0.0018(6) -0.0031(6)
C21 0.0171(8) 0.0387(10) 0.0465(11) -0.0170(8) -0.0022(7) -0.0090(8)
C22 0.0252(9) 0.0194(8) 0.0453(10) -0.0093(7) 0.0025(7) -0.0031(7)
C23 0.0263(8) 0.0313(9) 0.0309(9) -0.0113(7) 0.0059(7) -0.0095(7)

_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 O1 1.9481(11) 2_566 ?
Mg1 O1 1.9702(11) . ?
Mg1 N2 2.0386(14) . ?
Mg1 N1 2.0431(13) . ?
Mg1 Mg1 2.9174(9) 2_566 ?
N1 C2 1.333(2) . ?
N1 C6 1.4703(19) . ?
N2 C4 1.323(2) . ?
N2 C13 1.4649(19) . ?
O1 C20 1.4290(16) . ?
O1 Mg1 1.9480(11) 2_566 ?
C1 C2 1.509(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.410(2) . ?
C3 C4 1.408(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.519(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.519(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.378(2) . ?
C7 C12 1.381(3) . ?
C8 C9 1.387(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.515(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.388(2) . ?
C14 C15 1.391(2) . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C23 1.523(2) . ?
C20 C22 1.524(2) . ?
C20 C21 1.525(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
O1 Mg1 O1 83.76(4) 2_566 . ?
O1 Mg1 N2 125.53(5) 2_566 . ?
O1 Mg1 N2 110.46(5) . . ?
O1 Mg1 N1 120.22(5) 2_566 . ?
O1 Mg1 N1 126.49(5) . . ?
N2 Mg1 N1 93.59(6) . . ?
O1 Mg1 Mg1 42.17(3) 2_566 2_566 ?
O1 Mg1 Mg1 41.59(3) . 2_566 ?
N2 Mg1 Mg1 128.62(5) . 2_566 ?
N1 Mg1 Mg1 137.53(5) . 2_566 ?
C2 N1 C6 117.92(13) . . ?
C2 N1 Mg1 121.59(11) . . ?
C6 N1 Mg1 120.44(10) . . ?
C4 N2 C13 120.24(13) . . ?
C4 N2 Mg1 121.80(11) . . ?
C13 N2 Mg1 117.47(10) . . ?
C20 O1 Mg1 134.96(9) . 2_566 ?
C20 O1 Mg1 128.76(9) . . ?
Mg1 O1 Mg1 96.24(4) 2_566 . ?
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 123.89(14) . . ?
N1 C2 C1 120.74(15) . . ?
C3 C2 C1 115.31(14) . . ?
C4 C3 C2 130.03(14) . . ?
C4 C3 H3A 115.0 . . ?
C2 C3 H3A 115.0 . . ?
N2 C4 C3 123.47(14) . . ?
N2 C4 C5 121.20(16) . . ?
C3 C4 C5 115.31(16) . . ?
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 . . ?
N1 C6 C7 116.81(13) . . ?
N1 C6 H6A 108.1 . . ?
C7 C6 H6A 108.1 . . ?
N1 C6 H6B 108.1 . . ?
C7 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C12 118.12(18) . . ?
C8 C7 C6 123.53(15) . . ?
C12 C7 C6 118.36(17) . . ?
C7 C8 C9 121.63(18) . . ?
C7 C8 H8A 119.2 . . ?
C9 C8 H8A 119.2 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 120.5(2) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
N2 C13 C14 113.00(13) . . ?
N2 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C19 C14 C15 118.66(16) . . ?
C19 C14 C13 119.71(16) . . ?
C15 C14 C13 121.62(15) . . ?
C16 C15 C14 120.37(18) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C17 C16 C15 120.30(19) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 119.63(19) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C14 120.49(19) . . ?
C18 C19 H19A 119.8 . . ?
C14 C19 H19A 119.8 . . ?
O1 C20 C23 109.36(12) . . ?
O1 C20 C22 108.91(12) . . ?
C23 C20 C22 109.63(13) . . ?
O1 C20 C21 108.87(12) . . ?
C23 C20 C21 109.92(13) . . ?
C22 C20 C21 110.13(14) . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O1 Mg1 N1 C2 -154.59(11) 2_566 . . . ?
O1 Mg1 N1 C2 99.48(12) . . . . ?
N2 Mg1 N1 C2 -19.33(12) . . . . ?
Mg1 Mg1 N1 C2 154.75(10) 2_566 . . . ?
O1 Mg1 N1 C6 22.66(13) 2_566 . . . ?
O1 Mg1 N1 C6 -83.26(12) . . . . ?
N2 Mg1 N1 C6 157.92(11) . . . . ?
Mg1 Mg1 N1 C6 -28.00(14) 2_566 . . . ?
O1 Mg1 N2 C4 155.19(11) 2_566 . . . ?
O1 Mg1 N2 C4 -107.70(12) . . . . ?
N1 Mg1 N2 C4 23.55(13) . . . . ?
Mg1 Mg1 N2 C4 -151.34(11) 2_566 . . . ?
O1 Mg1 N2 C13 -32.82(13) 2_566 . . . ?
O1 Mg1 N2 C13 64.30(11) . . . . ?
N1 Mg1 N2 C13 -164.46(11) . . . . ?
Mg1 Mg1 N2 C13 20.65(13) 2_566 . . . ?
O1 Mg1 O1 C20 177.92(14) 2_566 . . . ?
N2 Mg1 O1 C20 52.25(13) . . . . ?
N1 Mg1 O1 C20 -58.79(13) . . . . ?
Mg1 Mg1 O1 C20 177.92(14) 2_566 . . . ?
O1 Mg1 O1 Mg1 0.0 2_566 . . 2_566 ?
N2 Mg1 O1 Mg1 -125.67(6) . . . 2_566 ?
N1 Mg1 O1 Mg1 123.29(6) . . . 2_566 ?
C6 N1 C2 C3 -171.55(14) . . . . ?
Mg1 N1 C2 C3 5.8(2) . . . . ?
C6 N1 C2 C1 5.4(2) . . . . ?
Mg1 N1 C2 C1 -177.24(10) . . . . ?
N1 C2 C3 C4 13.4(3) . . . . ?
C1 C2 C3 C4 -163.72(16) . . . . ?
C13 N2 C4 C3 173.99(14) . . . . ?
Mg1 N2 C4 C3 -14.2(2) . . . . ?
C13 N2 C4 C5 -4.9(2) . . . . ?
Mg1 N2 C4 C5 166.84(12) . . . . ?
C2 C3 C4 N2 -8.6(3) . . . . ?
C2 C3 C4 C5 170.41(16) . . . . ?
C2 N1 C6 C7 -80.79(18) . . . . ?
Mg1 N1 C6 C7 101.86(14) . . . . ?
N1 C6 C7 C8 -0.1(2) . . . . ?
N1 C6 C7 C12 179.61(19) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C9 179.06(16) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C9 C10 C11 C12 -0.4(5) . . . . ?
C8 C7 C12 C11 0.6(4) . . . . ?
C6 C7 C12 C11 -179.1(3) . . . . ?
C10 C11 C12 C7 -0.1(5) . . . . ?
C4 N2 C13 C14 -98.87(17) . . . . ?
Mg1 N2 C13 C14 89.01(14) . . . . ?
N2 C13 C14 C19 -139.17(16) . . . . ?
N2 C13 C14 C15 40.8(2) . . . . ?
C19 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C16 -179.97(16) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C14 0.1(3) . . . . ?
C15 C14 C19 C18 -0.6(3) . . . . ?
C13 C14 C19 C18 179.46(18) . . . . ?
Mg1 O1 C20 C23 106.01(14) 2_566 . . . ?
Mg1 O1 C20 C23 -71.07(15) . . . . ?
Mg1 O1 C20 C22 -13.8(2) 2_566 . . . ?
Mg1 O1 C20 C22 169.15(10) . . . . ?
Mg1 O1 C20 C21 -133.87(13) 2_566 . . . ?
Mg1 O1 C20 C21 49.05(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        72.57
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.069

#=== END OF THE CIF FILE