# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr Philip J. Bailey'
_publ_contact_author_address     
;
Department of Chemistry
University of Edinburgh
The King's Buildings
West Mains Road
Edinburgh
EH9 3JJ
UNITED KINGDOM
;

_publ_contact_author_email       PHILIP.BAILEY@ED.AC.UK

_publ_section_title              
;
Structural and epr characterisation of single electron
and alkyl transfer products from reaction of dimethyl magnesium with
bulky alpha-diimine ligands.
;
loop_
_publ_author_name
'P. Bailey'
'Robert A. Coxall'
'Caroline M. Dick'
'Sylvie Fabre'
'Simon Parsona'
'Lesley J. Yellowlees'

data_mget99
_database_code_depnum_ccdc_archive 'CCDC 270216'

#compound 2 in the paper.
#checkcif output is given under refine special details.

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '((Mg((2,6-iPr2Ph)BIAN)(?-Me))2 (2) in paper)'
_chemical_formula_moiety         '[Mg2Me2L2]1.25C6H14'
_chemical_formula_sum            'C81.50 H103.50 Mg2 N4'
_chemical_formula_weight         1187.80

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  -P1

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

_cell_length_a                   14.513(7)
_cell_length_b                   14.781(9)
_cell_length_c                   18.381(9)
_cell_angle_alpha                93.43(4)
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                100.09(4)
_cell_volume                     3688(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    41
_cell_measurement_theta_min      20
_cell_measurement_theta_max      22

_exptl_crystal_description       tablet
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1289
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.868

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       Omega-theta
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9159
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         55.08
_reflns_number_total             9159
_reflns_number_gt                4743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe DIF4'
_computing_cell_refinement       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_structure_solution    SIR92
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  ?

_refine_special_details          
;
023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6]..... 55.08 Deg.
027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 55.08 Deg.

The crystal did not diffract beyond this resolution, probably because of
disorder in the crystal structure.

044_ALERT_1_A Calculated and Reported Dx Differ .............. ?
043_ALERT_1_B Check Reported Molecular Weight ................ 1187.80
049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.97
051_ALERT_1_B Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 6.04 Perc.
602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure !
602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure !
041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?

The crystal contains regions of highly disordered solvent. This was treated
by the van der Sluis-Spek SQUEEZE procedure, and full details are given below.
The formula, mu etc were calculated assuming that there are 1.25
hexane molecules per formula unit, though these atoms do not
appear in the lists in this cif.

390_ALERT_3_A Deviating Methyl C1M X-C-H Bond Angle ...... 74.48 Deg.
390_ALERT_3_A Deviating Methyl C1M X-C-H Bond Angle ...... 128.55 Deg.
390_ALERT_3_A Deviating Methyl C1M X-C-H Bond Angle ...... 73.12 Deg.
390_ALERT_3_A Deviating Methyl C2M X-C-H Bond Angle ...... 75.10 Deg.
390_ALERT_3_A Deviating Methyl C2M X-C-H Bond Angle ...... 88.44 Deg.
390_ALERT_3_A Deviating Methyl C2M X-C-H Bond Angle ...... 147.64 Deg.
390_ALERT_3_A Deviating Methyl C2M X-C-H Bond Angle ...... 88.15 Deg.
391_ALERT_3_A Deviating Methyl C1M H-C-H Bond Angle ...... 84.18 Deg.
391_ALERT_3_A Deviating Methyl C1M H-C-H Bond Angle ...... 93.53 Deg.
391_ALERT_3_A Deviating Methyl C1M H-C-H Bond Angle ...... 146.37 Deg.
391_ALERT_3_A Deviating Methyl C2M H-C-H Bond Angle ...... 72.58 Deg.
391_ALERT_3_B Deviating Methyl C2M H-C-H Bond Angle ...... 123.38 Deg.
391_ALERT_3_B Deviating Methyl C2M H-C-H Bond Angle ...... 123.28 Deg.
390_ALERT_3_C Deviating Methyl C1M X-C-H Bond Angle ...... 117.93 Deg.

These are bridging methyl groups.
The H-atoms attached to these Me groups were placed in calculated positons.

761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?

No action: H-atoms are in idealised positions; coordinates are given.

152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?

Given 3688(3) Calculated 3688(4)
Rounding error?

220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.73 Ratio
220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.02 Ratio
222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.03 Ratio

These are methyl groups in librating iPr groups.

242_ALERT_2_B Check Low U(eq) as Compared to Neighbors for C10D
242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C7B
242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C10C

These are pivot atoms of librating iPr-groups.

084_ALERT_2_C High R2 Value .................................. 0.29
340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 9

These are really the effects of weak high angle data and
disorder in the structure.

911_ALERT_3_B Missing FCF Refl. Between TH(Min) & STH/L=0.6 .. 129
031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.63 Sigma
720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 30
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 44.90 Deg.
N1D -C2' -MG2 1.555 1.555 1.555

Noted but no action taken.

Solvent consists of two regions of disordered C6H14. One is disordered
about a -1 site, the other consists of a disordered partial(?) weight
molecule further disordered about another inversion centre. An attempt to
model the solvent with discrete partial weight atoms converged to R=12%
with lots of badly-agreeing low angle data and difference map peaks in
the solvent regions. The solvent was therefore treated by the
squeeze procedure of van der Sluis and Spek.
Output from final cycle follows:

Cycle = 4, R(F) = 0.20, Nref(Hemi) = 9159, R(F > 4 SIGF) = 0.10 Nref = 4876

Density Maxima in Enhanced (Full) Difference Map

x y z (e/A^3) Shortest Contacts within
0.452 0.992 0.484 4.61 void
0.597 0.969 0.468 3.54 void
0.282 0.626 0.986 2.44 void
0.278 0.041 0.464 2.02 void
0.626 0.403 0.957 1.83 void
0.577 0.616 0.102 1.22 void
0.314 0.511 0.004 1.16 void
0.670 0.497 0.063 1.15 void
0.499 0.607 0.065 1.05 void
0.340 0.380 0.974 0.94 void
0.357 0.408 0.931 0.75 void
0.545 0.537 0.921 0.74 void
0.423 0.374 0.035 0.72 void

VOID # gridpnts Electron-Count (e-)
#=======================================
A 35776 89.4
B 15876 35.3

Total (Positive) Electron Count/Cell = 124.6

:: Fo-scale =0.469694E+00 - SinT/L-Min = 0.20

:: Omitted Outliers H K L Fo Fc Sig Del/Sig - [Abs(Fo-Abs(Fc))> 100.Sig]

-1 -1 1 27.72 3.49 0.16 152.18
-1 0 2 28.64 4.31 0.17 143.52

Cycle = 5, R(F) = 0.20, Nref(Hemi) = 9159, R(F > 4 SIGF) = 0.10 Nref = 4876

Density Maxima in Enhanced (Full) Difference Map

x y z (e/A^3) Shortest Contacts within
0.452 0.992 0.484 4.62 void
0.597 0.969 0.468 3.56 void
0.282 0.626 0.986 2.46 void
0.279 0.041 0.463 2.03 void
0.626 0.403 0.957 1.84 void
0.577 0.616 0.102 1.23 void
0.315 0.511 0.003 1.16 void
0.669 0.498 0.064 1.16 void
0.499 0.608 0.065 1.07 void
0.658 0.623 0.025 0.96 void
0.645 0.588 0.070 0.79 void
0.546 0.537 0.921 0.74 void
0.424 0.374 0.035 0.73 void

VOID # gridpnts Electron-Count (e-)
#=======================================
A 35776 89.6
B 15876 35.4

Total (Positive) Electron Count/Cell = 124.9

:: Fo-scale =0.470062E+00 - SinT/L-Min = 0.20

:: Omitted Outliers H K L Fo Fc Sig Del/Sig - [Abs(Fo-Abs(Fc))> 100.Sig]

-1 -1 1 27.74 3.56 0.16 151.74
-1 0 2 28.66 4.38 0.17 143.11

Cycle = 6, R(F) = 0.20, Nref(Hemi) = 9159, R(F > 4 SIGF) = 0.10 Nref = 4876

SQUEEZE Statistics on the Difference Map Phasing
#==============================================================================

FcMod = Average contribution to Fc from discrete model
FcSolv = Average contribution to Fc from solvent region
FcTot = Average Fc total ( = model + solvent contrib.)
DelMS = Average Phase difference between model and solvent contrib.
DelMT = Average Phase difference between model and combined contrib.
N = Number of reflections in Sin(Theta)/Lambda range
R(Mod) = SIGMA(ABS(ABS(FcMod) - Fo)) / SIGMA(Fo)
R(Tot) = SIGMA(ABS(ABS(FcTot) - Fo)) / SIGMA(Fo)

SinT/L <FcMod> <FcSolv> <FcTot> <Fo> <DelMS> <DelMT> N R(Mod) R(Tot)
#==============================================================================
0.05 80.92 30.91 65.01 64.16 124.08 34.62 26. 0.425 0.150
0.10 55.72 16.53 56.04 55.80 105.68 16.90 96. 0.293 0.097
0.15 43.26 9.88 45.61 45.33 86.83 11.08 207. 0.232 0.095
0.20 25.11 4.75 25.23 25.38 96.17 12.98 375. 0.208 0.104
0.25 24.12 3.69 24.43 25.25 86.91 7.56 577. 0.176 0.095
0.30 16.86 2.53 17.02 17.29 90.22 9.69 836. 0.175 0.111
0.35 11.53 1.79 11.65 11.49 90.62 7.31 1135. 0.221 0.156
0.40 11.39 1.48 11.54 11.46 88.54 8.48 1490. 0.207 0.163
0.45 9.47 1.36 9.59 9.33 88.59 8.17 1881. 0.286 0.237
0.50 6.71 1.09 6.87 6.84 86.98 9.36 2262. 0.364 0.312
0.55 5.28 0.90 5.43 5.84 85.59 9.78 274. 0.435 0.362

N: Potential solvent area Vol = 732.2 Ang^3
N: Electron Count / Cell = 124.9 - To be included in D(calc), F000 & Mol.Wght.

Assuming the solvent is C6H14 this amounts to 2.5 molecules per cell
(1.25 per formula unit).

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[\s^2^(Fo^2^)+(0.1752P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geometric
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00050(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         9159
_refine_ls_number_parameters     722
_refine_ls_number_restraints     880
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0970
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2458
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.928
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.07286(12) 0.49111(13) 0.46971(10) 0.0492(5) Uani 1 d DU . .
C1M C 0.9128(4) 0.4189(4) 0.4259(3) 0.0562(16) Uani 1 d DU . .
H1M1 H 0.8550 0.4454 0.4035 0.084 Uiso 1 d R . .
H1M2 H 0.8929 0.3620 0.4470 0.084 Uiso 1 d R . .
H1M3 H 0.9426 0.4046 0.3861 0.084 Uiso 1 d R . .
C1 C 1.2069(4) 0.4141(4) 0.4195(3) 0.0462(13) Uani 1 d DU . .
C2 C 1.1878(4) 0.4872(4) 0.3740(3) 0.0452(13) Uani 1 d DU . .
C3 C 1.2384(4) 0.4814(4) 0.3149(3) 0.0490(14) Uani 1 d DU . .
C4 C 1.2459(4) 0.5321(4) 0.2551(3) 0.0551(15) Uani 1 d DU . .
H4 H 1.2161 0.5844 0.2459 0.066 Uiso 1 calc R . .
C5 C 1.2998(4) 0.5026(5) 0.2080(3) 0.0640(17) Uani 1 d DU . .
H5 H 1.3054 0.5359 0.1664 0.077 Uiso 1 calc R . .
C6 C 1.3438(4) 0.4283(5) 0.2206(3) 0.0629(16) Uani 1 d DU . .
H6 H 1.3784 0.4109 0.1871 0.076 Uiso 1 calc R . .
C7 C 1.3391(4) 0.3755(4) 0.2831(3) 0.0558(14) Uani 1 d DU . .
C8 C 1.3802(4) 0.2979(5) 0.3041(4) 0.0675(17) Uani 1 d DU . .
H8 H 1.4167 0.2743 0.2747 0.081 Uiso 1 calc R . .
C9 C 1.3684(4) 0.2553(4) 0.3664(4) 0.0653(17) Uani 1 d DU . .
H9 H 1.3984 0.2040 0.3803 0.078 Uiso 1 calc R . .
C10 C 1.3121(4) 0.2874(4) 0.4098(3) 0.0578(15) Uani 1 d DU . .
H10 H 1.3037 0.2572 0.4523 0.069 Uiso 1 calc R . .
C11 C 1.2701(3) 0.3610(4) 0.3909(3) 0.0438(13) Uani 1 d DU . .
C12 C 1.2835(4) 0.4063(4) 0.3275(3) 0.0499(14) Uani 1 d DU . .
N1A N 1.1701(3) 0.4026(3) 0.4783(2) 0.0466(11) Uani 1 d DU . .
C1A C 1.2059(4) 0.3406(4) 0.5326(3) 0.0513(13) Uani 1 d DU . .
C2A C 1.1515(4) 0.2539(4) 0.5285(3) 0.0578(15) Uani 1 d DU . .
C3A C 1.1903(5) 0.1946(5) 0.5813(4) 0.0772(19) Uani 1 d DU . .
H3A H 1.1540 0.1339 0.5794 0.093 Uiso 1 calc R . .
C4A C 1.2811(5) 0.2246(5) 0.6361(4) 0.0796(19) Uani 1 d DU . .
H4A H 1.3079 0.1840 0.6708 0.095 Uiso 1 calc R . .
C5A C 1.3316(5) 0.3116(5) 0.6401(3) 0.0678(16) Uani 1 d DU . .
H5A H 1.3932 0.3310 0.6789 0.081 Uiso 1 calc R . .
C6A C 1.2974(4) 0.3750(4) 0.5897(3) 0.0549(14) Uani 1 d DU . .
C7A C 1.0520(5) 0.2185(5) 0.4689(4) 0.0764(19) Uani 1 d DU . .
H7A H 1.0337 0.2716 0.4404 0.092 Uiso 1 calc R . .
C8A C 0.9709(5) 0.1851(6) 0.5043(4) 0.100(3) Uani 1 d DU . .
H8A1 H 0.9077 0.1671 0.4639 0.151 Uiso 1 calc R . .
H8A2 H 0.9677 0.2350 0.5405 0.151 Uiso 1 calc R . .
H8A3 H 0.9855 0.1317 0.5315 0.151 Uiso 1 calc R . .
C9A C 1.0557(6) 0.1427(6) 0.4106(4) 0.110(3) Uani 1 d DU . .
H9A1 H 0.9913 0.1243 0.3715 0.166 Uiso 1 calc R . .
H9A2 H 1.0725 0.0891 0.4365 0.166 Uiso 1 calc R . .
H9A3 H 1.1055 0.1658 0.3863 0.166 Uiso 1 calc R . .
C10A C 1.3521(4) 0.4730(4) 0.5986(4) 0.0694(17) Uani 1 d DU . .
H10A H 1.3087 0.5077 0.5631 0.083 Uiso 1 calc R . .
C11A C 1.3772(5) 0.5208(5) 0.6787(4) 0.092(3) Uani 1 d DU . .
H11A H 1.4093 0.5855 0.6808 0.138 Uiso 1 calc R . .
H11B H 1.4217 0.4894 0.7145 0.138 Uiso 1 calc R . .
H11C H 1.3168 0.5187 0.6928 0.138 Uiso 1 calc R . .
C12A C 1.4462(5) 0.4783(5) 0.5762(4) 0.096(3) Uani 1 d DU . .
H12A H 1.4786 0.5433 0.5802 0.144 Uiso 1 calc R . .
H12B H 1.4298 0.4497 0.5233 0.144 Uiso 1 calc R . .
H12C H 1.4906 0.4454 0.6106 0.144 Uiso 1 calc R . .
N1B N 1.1338(3) 0.5456(3) 0.3894(2) 0.0462(11) Uani 1 d DU . .
C1B C 1.1358(4) 0.6327(4) 0.3581(3) 0.0506(13) Uani 1 d DU . .
C2B C 1.0496(4) 0.6509(4) 0.3074(3) 0.0543(14) Uani 1 d DU . .
C3B C 1.0536(5) 0.7359(4) 0.2793(3) 0.0656(16) Uani 1 d DU . .
H3B H 0.9971 0.7481 0.2427 0.079 Uiso 1 calc R . .
C4B C 1.1383(5) 0.8029(5) 0.3037(4) 0.0729(18) Uani 1 d DU . .
H4B H 1.1393 0.8618 0.2855 0.088 Uiso 1 calc R . .
C5B C 1.2217(5) 0.7845(4) 0.3544(3) 0.0648(16) Uani 1 d DU . .
H5B H 1.2806 0.8302 0.3684 0.078 Uiso 1 calc R . .
C6B C 1.2227(4) 0.7021(4) 0.3856(3) 0.0543(14) Uani 1 d DU . .
C7B C 0.9574(4) 0.5763(5) 0.2785(4) 0.0689(17) Uani 1 d DU . .
H7B H 0.9574 0.5367 0.3208 0.083 Uiso 1 calc R . .
C8B C 0.8629(5) 0.6129(6) 0.2613(5) 0.109(3) Uani 1 d DU . .
H8B1 H 0.8065 0.5610 0.2435 0.163 Uiso 1 calc R . .
H8B2 H 0.8609 0.6543 0.2214 0.163 Uiso 1 calc R . .
H8B3 H 0.8605 0.6470 0.3079 0.163 Uiso 1 calc R . .
C9B C 0.9580(6) 0.5144(6) 0.2113(5) 0.120(3) Uani 1 d DU . .
H9B1 H 0.8980 0.4662 0.1951 0.180 Uiso 1 calc R . .
H9B2 H 1.0156 0.4854 0.2257 0.180 Uiso 1 calc R . .
H9B3 H 0.9610 0.5509 0.1690 0.180 Uiso 1 calc R . .
C10B C 1.3145(4) 0.6877(4) 0.4455(3) 0.0619(16) Uani 1 d DU . .
H10B H 1.3054 0.6205 0.4524 0.074 Uiso 1 calc R . .
C11B C 1.3254(5) 0.7425(5) 0.5230(4) 0.088(2) Uani 1 d DU . .
H11D H 1.3837 0.7317 0.5620 0.133 Uiso 1 calc R . .
H11E H 1.2668 0.7217 0.5386 0.133 Uiso 1 calc R . .
H11F H 1.3327 0.8087 0.5175 0.133 Uiso 1 calc R . .
C12B C 1.4078(5) 0.7141(5) 0.4249(4) 0.084(2) Uani 1 d DU . .
H12D H 1.4633 0.7024 0.4661 0.126 Uiso 1 calc R . .
H12E H 1.4186 0.7799 0.4181 0.126 Uiso 1 calc R . .
H12F H 1.4023 0.6772 0.3772 0.126 Uiso 1 calc R . .
Mg2 Mg 0.59775(12) 0.03301(13) 0.01273(10) 0.0483(5) Uani 1 d DU . .
C2M C 0.5250(4) -0.1132(4) 0.0010(3) 0.0594(16) Uani 1 d DU . .
H2M1 H 0.5537 -0.1257 -0.0397 0.089 Uiso 1 d R . .
H2M2 H 0.4637 -0.1583 -0.0073 0.089 Uiso 1 d R . .
H2M3 H 0.5714 -0.1181 0.0507 0.089 Uiso 1 d R . .
C1' C 0.7892(3) 0.1284(4) 0.0794(3) 0.0449(13) Uani 1 d DU . .
C2' C 0.7734(4) 0.1239(4) -0.0017(3) 0.0466(14) Uani 1 d DU . .
C3' C 0.8616(4) 0.1781(4) -0.0137(3) 0.0526(15) Uani 1 d DU . .
C4' C 0.8909(4) 0.2038(4) -0.0760(3) 0.0667(18) Uani 1 d DU . .
H4' H 0.8497 0.1814 -0.1266 0.080 Uiso 1 calc R . .
C5' C 0.9820(5) 0.2631(5) -0.0635(4) 0.078(2) Uani 1 d DU . .
H5' H 1.0027 0.2781 -0.1065 0.094 Uiso 1 calc R . .
C6' C 1.0424(5) 0.3005(5) 0.0081(4) 0.076(2) Uani 1 d DU . .
H6' H 1.1018 0.3432 0.0137 0.091 Uiso 1 calc R . .
C7' C 1.0158(4) 0.2751(4) 0.0741(3) 0.0634(17) Uani 1 d DU . .
C8' C 1.0708(4) 0.3063(5) 0.1514(4) 0.0702(19) Uani 1 d DU . .
H8' H 1.1323 0.3483 0.1638 0.084 Uiso 1 calc R . .
C9' C 1.0341(4) 0.2749(4) 0.2086(3) 0.0640(17) Uani 1 d DU . .
H9' H 1.0733 0.2935 0.2603 0.077 Uiso 1 calc R . .
C10' C 0.9421(4) 0.2172(4) 0.1942(3) 0.0561(16) Uani 1 d DU . .
H10' H 0.9179 0.2004 0.2352 0.067 Uiso 1 calc R . .
C11' C 0.8869(4) 0.1849(4) 0.1196(3) 0.0472(13) Uani 1 d DU . .
C12' C 0.9250(4) 0.2170(4) 0.0596(3) 0.0494(14) Uani 1 d DU . .
N1C N 0.7203(3) 0.0809(3) 0.1051(2) 0.0427(11) Uani 1 d DU . .
C1C C 0.7430(4) 0.0688(4) 0.1854(3) 0.0486(13) Uani 1 d DU . .
C2C C 0.7997(4) 0.0039(4) 0.2137(3) 0.0581(15) Uani 1 d DU . .
C3C C 0.8124(5) -0.0130(5) 0.2897(3) 0.0720(18) Uani 1 d DU . .
H3C H 0.8490 -0.0581 0.3099 0.086 Uiso 1 calc R . .
C4C C 0.7729(5) 0.0345(5) 0.3356(3) 0.0690(18) Uani 1 d DU . .
H4C H 0.7826 0.0226 0.3873 0.083 Uiso 1 calc R . .
C5C C 0.7195(4) 0.0991(5) 0.3070(3) 0.0636(16) Uani 1 d DU . .
H5C H 0.6931 0.1316 0.3397 0.076 Uiso 1 calc R . .
C6C C 0.7022(4) 0.1194(4) 0.2312(3) 0.0562(14) Uani 1 d DU . .
C7C C 0.8448(5) -0.0525(5) 0.1666(4) 0.0746(18) Uani 1 d DU . .
H7C H 0.8326 -0.0288 0.1155 0.090 Uiso 1 calc R . .
C8C C 0.7945(6) -0.1547(5) 0.1522(4) 0.097(2) Uani 1 d DU . .
H8C1 H 0.8232 -0.1886 0.1198 0.146 Uiso 1 calc R . .
H8C2 H 0.7240 -0.1607 0.1263 0.146 Uiso 1 calc R . .
H8C3 H 0.8040 -0.1804 0.2012 0.146 Uiso 1 calc R . .
C9C C 0.9546(5) -0.0410(5) 0.2008(5) 0.098(2) Uani 1 d DU . .
H9C1 H 0.9801 -0.0768 0.1671 0.147 Uiso 1 calc R . .
H9C2 H 0.9696 -0.0634 0.2512 0.147 Uiso 1 calc R . .
H9C3 H 0.9855 0.0245 0.2062 0.147 Uiso 1 calc R . .
C10C C 0.6460(4) 0.1930(4) 0.2013(3) 0.0655(16) Uani 1 d DU . .
H10C H 0.6279 0.1841 0.1442 0.079 Uiso 1 calc R . .
C11C C 0.5518(5) 0.1863(6) 0.2219(4) 0.097(2) Uani 1 d DU . .
H11G H 0.5177 0.2346 0.2000 0.146 Uiso 1 calc R . .
H11H H 0.5671 0.1945 0.2777 0.146 Uiso 1 calc R . .
H11I H 0.5096 0.1253 0.2013 0.146 Uiso 1 calc R . .
C12C C 0.7120(6) 0.2875(5) 0.2287(5) 0.104(3) Uani 1 d DU . .
H12G H 0.6760 0.3351 0.2077 0.156 Uiso 1 calc R . .
H12H H 0.7701 0.2910 0.2112 0.156 Uiso 1 calc R . .
H12I H 0.7327 0.2977 0.2848 0.156 Uiso 1 calc R . .
N1D N 0.6920(3) 0.0720(3) -0.0489(2) 0.0503(12) Uani 1 d DU . .
C1D C 0.6869(4) 0.0442(4) -0.1281(3) 0.0505(14) Uani 1 d DU . .
C2D C 0.7348(4) -0.0255(4) -0.1412(3) 0.0647(16) Uani 1 d DU . .
C3D C 0.7272(5) -0.0526(5) -0.2175(3) 0.0773(19) Uani 1 d DU . .
H3D H 0.7573 -0.1014 -0.2291 0.093 Uiso 1 calc R . .
C4D C 0.6763(6) -0.0090(5) -0.2756(4) 0.088(2) Uani 1 d DU . .
H4D H 0.6745 -0.0265 -0.3267 0.106 Uiso 1 calc R . .
C5D C 0.6282(5) 0.0587(5) -0.2622(3) 0.0795(19) Uani 1 d DU . .
H5D H 0.5916 0.0858 -0.3038 0.095 Uiso 1 calc R . .
C6D C 0.6329(4) 0.0886(4) -0.1865(3) 0.0619(15) Uani 1 d DU . .
C7D C 0.7870(5) -0.0790(5) -0.0794(4) 0.0800(19) Uani 1 d DU . .
H7D H 0.7819 -0.0522 -0.0298 0.096 Uiso 1 calc R . .
C8D C 0.7401(5) -0.1807(5) -0.0905(5) 0.093(2) Uani 1 d DU . .
H8D1 H 0.7764 -0.2112 -0.0488 0.140 Uiso 1 calc R . .
H8D2 H 0.7417 -0.2091 -0.1396 0.140 Uiso 1 calc R . .
H8D3 H 0.6717 -0.1875 -0.0905 0.140 Uiso 1 calc R . .
C9D C 0.8966(5) -0.0665(6) -0.0709(6) 0.115(3) Uani 1 d DU . .
H9D1 H 0.9278 -0.1013 -0.0301 0.173 Uiso 1 calc R . .
H9D2 H 0.9274 -0.0007 -0.0578 0.173 Uiso 1 calc R . .
H9D3 H 0.9048 -0.0895 -0.1192 0.173 Uiso 1 calc R . .
C10D C 0.5796(5) 0.1647(4) -0.1723(3) 0.0719(17) Uani 1 d DU . .
H10D H 0.5926 0.1753 -0.1157 0.086 Uiso 1 calc R . .
C11D C 0.4689(5) 0.1344(7) -0.2076(5) 0.125(3) Uani 1 d DU . .
H11J H 0.4369 0.1840 -0.1957 0.187 Uiso 1 calc R . .
H11K H 0.4457 0.0785 -0.1867 0.187 Uiso 1 calc R . .
H11L H 0.4528 0.1213 -0.2633 0.187 Uiso 1 calc R . .
C12D C 0.6213(8) 0.2549(5) -0.1962(6) 0.135(4) Uani 1 d DU . .
H12J H 0.5862 0.3025 -0.1855 0.203 Uiso 1 calc R . .
H12K H 0.6134 0.2467 -0.2511 0.203 Uiso 1 calc R . .
H12L H 0.6913 0.2739 -0.1674 0.203 Uiso 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 0.0437(11) 0.0700(13) 0.0407(11) 0.0096(9) 0.0252(9) 0.0071(9)
C1M 0.047(3) 0.081(4) 0.050(4) 0.016(3) 0.029(3) 0.012(3)
C1 0.039(3) 0.060(3) 0.039(3) 0.007(2) 0.018(3) 0.002(2)
C2 0.045(3) 0.061(3) 0.037(3) 0.005(2) 0.026(3) 0.008(3)
C3 0.044(3) 0.064(4) 0.041(3) -0.001(3) 0.024(3) -0.001(3)
C4 0.058(4) 0.067(4) 0.041(3) 0.000(3) 0.026(3) 0.000(3)
C5 0.066(4) 0.085(5) 0.045(4) -0.002(3) 0.034(3) -0.002(3)
C6 0.043(4) 0.093(5) 0.049(4) -0.013(3) 0.027(3) -0.012(3)
C7 0.032(3) 0.082(4) 0.049(3) -0.015(3) 0.018(3) -0.003(3)
C8 0.037(3) 0.092(5) 0.070(4) -0.022(3) 0.019(3) 0.011(3)
C9 0.048(4) 0.072(4) 0.076(4) -0.006(3) 0.016(3) 0.023(3)
C10 0.039(3) 0.078(4) 0.050(4) -0.003(3) 0.007(3) 0.011(3)
C11 0.025(3) 0.067(4) 0.036(3) -0.003(3) 0.006(2) 0.008(2)
C12 0.034(3) 0.072(4) 0.041(3) -0.008(3) 0.014(3) 0.004(3)
N1A 0.049(3) 0.055(3) 0.037(2) 0.007(2) 0.021(2) -0.001(2)
C1A 0.063(3) 0.055(3) 0.039(3) 0.006(2) 0.026(3) 0.001(3)
C2A 0.073(4) 0.050(4) 0.048(3) 0.017(3) 0.020(3) 0.001(3)
C3A 0.096(5) 0.065(4) 0.058(4) 0.020(3) 0.014(3) -0.006(4)
C4A 0.098(5) 0.069(4) 0.065(4) 0.022(4) 0.012(4) 0.018(4)
C5A 0.071(4) 0.077(4) 0.050(4) 0.004(3) 0.014(3) 0.012(3)
C6A 0.055(3) 0.065(4) 0.047(3) 0.007(3) 0.021(3) 0.009(3)
C7A 0.073(4) 0.075(5) 0.064(4) 0.017(3) 0.006(3) -0.010(3)
C8A 0.072(5) 0.135(7) 0.078(5) -0.003(5) 0.017(4) -0.009(5)
C9A 0.108(6) 0.132(7) 0.068(5) -0.014(5) 0.025(5) -0.025(5)
C10A 0.050(4) 0.077(4) 0.071(4) 0.002(3) 0.009(3) 0.004(3)
C11A 0.066(5) 0.108(6) 0.095(5) -0.031(4) 0.035(4) -0.006(4)
C12A 0.082(5) 0.118(6) 0.077(5) -0.029(5) 0.040(4) -0.020(4)
N1B 0.045(3) 0.065(3) 0.039(3) 0.017(2) 0.026(2) 0.013(2)
C1B 0.059(3) 0.064(3) 0.041(3) 0.010(3) 0.032(3) 0.014(3)
C2B 0.060(3) 0.069(4) 0.048(3) 0.013(3) 0.033(3) 0.020(3)
C3B 0.073(4) 0.081(4) 0.055(4) 0.025(3) 0.033(3) 0.018(3)
C4B 0.085(5) 0.075(4) 0.070(5) 0.023(4) 0.037(4) 0.018(3)
C5B 0.074(4) 0.069(4) 0.059(4) 0.019(3) 0.033(3) 0.009(3)
C6B 0.063(3) 0.067(4) 0.042(3) 0.008(3) 0.031(3) 0.010(3)
C7B 0.054(3) 0.093(5) 0.062(4) 0.033(3) 0.021(3) 0.007(3)
C8B 0.066(4) 0.143(8) 0.121(7) 0.018(6) 0.034(5) 0.020(5)
C9B 0.090(6) 0.118(7) 0.135(8) -0.041(6) 0.039(6) -0.014(5)
C10B 0.066(4) 0.067(4) 0.052(4) 0.006(3) 0.019(3) 0.007(3)
C11B 0.076(5) 0.132(7) 0.049(4) -0.009(4) 0.020(3) 0.005(4)
C12B 0.068(4) 0.117(6) 0.072(5) 0.009(4) 0.030(4) 0.020(4)
Mg2 0.0391(10) 0.0690(13) 0.0364(10) 0.0029(9) 0.0170(8) 0.0019(9)
C2M 0.034(3) 0.082(4) 0.057(4) 0.005(3) 0.015(3) -0.003(3)
C1' 0.035(3) 0.065(4) 0.033(3) -0.001(2) 0.015(2) 0.002(2)
C2' 0.041(3) 0.066(4) 0.035(3) 0.002(3) 0.021(2) -0.001(2)
C3' 0.055(3) 0.062(4) 0.042(3) 0.004(3) 0.025(3) -0.002(3)
C4' 0.069(4) 0.090(5) 0.039(3) 0.009(3) 0.027(3) -0.008(3)
C5' 0.080(5) 0.095(5) 0.063(4) 0.008(4) 0.045(4) -0.015(4)
C6' 0.061(4) 0.088(5) 0.072(4) 0.000(4) 0.034(3) -0.021(3)
C7' 0.056(4) 0.071(4) 0.062(3) -0.002(3) 0.030(3) -0.008(3)
C8' 0.049(4) 0.088(5) 0.063(4) -0.008(3) 0.020(3) -0.011(3)
C9' 0.053(4) 0.078(5) 0.050(4) -0.004(3) 0.010(3) -0.003(3)
C10' 0.051(3) 0.071(4) 0.040(3) -0.005(3) 0.016(3) -0.004(3)
C11' 0.046(3) 0.058(4) 0.040(3) 0.006(3) 0.020(2) 0.007(2)
C12' 0.048(3) 0.053(4) 0.050(3) 0.005(3) 0.024(3) 0.001(3)
N1C 0.040(2) 0.056(3) 0.035(2) 0.005(2) 0.0206(19) 0.001(2)
C1C 0.039(3) 0.068(4) 0.041(3) 0.008(3) 0.022(3) -0.001(3)
C2C 0.060(4) 0.080(4) 0.041(3) 0.016(3) 0.023(3) 0.014(3)
C3C 0.087(5) 0.084(5) 0.051(4) 0.023(3) 0.028(4) 0.015(4)
C4C 0.086(5) 0.082(5) 0.040(3) 0.013(3) 0.030(3) 0.002(4)
C5C 0.066(4) 0.082(5) 0.046(3) 0.004(3) 0.032(3) 0.000(3)
C6C 0.053(3) 0.073(4) 0.048(3) 0.004(3) 0.030(3) 0.004(3)
C7C 0.101(5) 0.095(5) 0.049(4) 0.024(4) 0.035(4) 0.051(4)
C8C 0.110(6) 0.110(5) 0.065(5) -0.014(4) 0.011(4) 0.039(4)
C9C 0.094(5) 0.105(6) 0.123(7) 0.026(5) 0.061(5) 0.043(4)
C10C 0.064(4) 0.092(5) 0.044(3) -0.006(3) 0.021(3) 0.022(3)
C11C 0.084(5) 0.138(7) 0.089(6) 0.008(5) 0.044(5) 0.043(4)
C12C 0.107(6) 0.083(5) 0.122(7) -0.001(5) 0.038(6) 0.020(4)
N1D 0.046(3) 0.073(3) 0.030(2) 0.001(2) 0.018(2) -0.005(2)
C1D 0.058(4) 0.062(4) 0.029(3) 0.006(2) 0.021(3) -0.007(3)
C2D 0.068(4) 0.085(4) 0.043(3) -0.006(3) 0.028(3) 0.005(3)
C3D 0.103(5) 0.085(5) 0.044(3) -0.005(3) 0.038(4) -0.002(4)
C4D 0.141(7) 0.081(5) 0.039(4) 0.004(3) 0.039(4) -0.002(4)
C5D 0.110(6) 0.086(5) 0.028(3) 0.009(3) 0.014(3) -0.010(4)
C6D 0.078(4) 0.063(4) 0.038(3) 0.011(3) 0.023(3) -0.015(3)
C7D 0.093(5) 0.105(5) 0.048(4) -0.009(4) 0.022(4) 0.041(4)
C8D 0.080(5) 0.122(5) 0.091(6) 0.021(5) 0.044(5) 0.021(4)
C9D 0.080(5) 0.097(6) 0.140(8) 0.003(6) 0.002(5) 0.001(4)
C10D 0.087(4) 0.081(5) 0.039(3) 0.018(3) 0.012(3) 0.003(3)
C11D 0.082(5) 0.158(9) 0.116(7) -0.003(6) 0.001(5) 0.031(5)
C12D 0.217(10) 0.085(5) 0.127(8) 0.050(6) 0.086(8) 0.023(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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1A 2.066(5) . ?
Mg1 N1B 2.065(4) . ?
Mg1 C1M 2.205(6) 2_766 ?
Mg1 C1M 2.263(5) . ?
Mg1 Mg1 2.704(3) 2_766 ?
Mg1 C2 2.758(4) . ?
Mg1 C1 2.762(5) . ?
C1M Mg1 2.205(6) 2_766 ?
C1 N1A 1.345(6) . ?
C1 C2 1.422(7) . ?
C1 C11 1.489(7) . ?
C2 N1B 1.333(6) . ?
C2 C3 1.484(6) . ?
C3 C12 1.383(7) . ?
C3 C4 1.386(7) . ?
C4 C5 1.420(7) . ?
C5 C6 1.363(8) . ?
C6 C7 1.438(8) . ?
C7 C8 1.406(8) . ?
C7 C12 1.413(6) . ?
C8 C9 1.379(8) . ?
C9 C10 1.414(7) . ?
C10 C11 1.354(7) . ?
C11 C12 1.422(7) . ?
N1A C1A 1.442(7) . ?
C1A C2A 1.368(7) . ?
C1A C6A 1.418(7) . ?
C2A C3A 1.408(8) . ?
C2A C7A 1.519(8) . ?
C3A C4A 1.385(8) . ?
C4A C5A 1.350(8) . ?
C5A C6A 1.408(8) . ?
C6A C10A 1.500(8) . ?
C7A C9A 1.522(9) . ?
C7A C8A 1.528(8) . ?
C10A C11A 1.508(8) . ?
C10A C12A 1.528(8) . ?
N1B C1B 1.440(6) . ?
C1B C2B 1.406(7) . ?
C1B C6B 1.419(7) . ?
C2B C3B 1.384(7) . ?
C2B C7B 1.513(8) . ?
C3B C4B 1.376(8) . ?
C4B C5B 1.378(8) . ?
C5B C6B 1.376(8) . ?
C6B C10B 1.519(8) . ?
C7B C9B 1.497(9) . ?
C7B C8B 1.516(9) . ?
C10B C12B 1.503(7) . ?
C10B C11B 1.547(8) . ?
Mg2 N1D 2.048(4) . ?
Mg2 N1C 2.050(4) . ?
Mg2 C2M 2.200(6) . ?
Mg2 C2M 2.270(6) 2_655 ?
Mg2 Mg2 2.724(3) 2_655 ?
Mg2 C2' 2.759(5) . ?
Mg2 C1' 2.765(5) . ?
C2M Mg2 2.270(6) 2_655 ?
C1' N1C 1.336(5) . ?
C1' C2' 1.437(7) . ?
C1' C11' 1.468(7) . ?
C2' N1D 1.320(6) . ?
C2' C3' 1.467(6) . ?
C3' C4' 1.385(7) . ?
C3' C12' 1.411(7) . ?
C4' C5' 1.401(7) . ?
C5' C6' 1.369(8) . ?
C6' C7' 1.428(8) . ?
C7' C12' 1.385(7) . ?
C7' C8' 1.415(8) . ?
C8' C9' 1.379(7) . ?
C9' C10' 1.396(7) . ?
C10' C11' 1.377(7) . ?
C11' C12' 1.439(6) . ?
N1C C1C 1.444(6) . ?
C1C C2C 1.399(7) . ?
C1C C6C 1.409(7) . ?
C2C C3C 1.399(8) . ?
C2C C7C 1.520(7) . ?
C3C C4C 1.374(8) . ?
C4C C5C 1.368(8) . ?
C5C C6C 1.402(8) . ?
C6C C10C 1.507(8) . ?
C7C C9C 1.507(9) . ?
C7C C8C 1.529(9) . ?
C10C C11C 1.510(7) . ?
C10C C12C 1.513(8) . ?
N1D C1D 1.464(6) . ?
C1D C2D 1.386(8) . ?
C1D C6D 1.405(8) . ?
C2D C3D 1.404(7) . ?
C2D C7D 1.519(8) . ?
C3D C4D 1.375(9) . ?
C4D C5D 1.366(9) . ?
C5D C6D 1.412(7) . ?
C6D C10D 1.522(8) . ?
C7D C8D 1.513(9) . ?
C7D C9D 1.528(9) . ?
C10D C12D 1.509(8) . ?
C10D C11D 1.519(9) . ?

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
N1A Mg1 N1B 84.54(17) . . ?
N1A Mg1 C1M 117.2(2) . 2_766 ?
N1B Mg1 C1M 118.8(2) . 2_766 ?
N1A Mg1 C1M 113.9(2) . . ?
N1B Mg1 C1M 116.4(2) . . ?
C1M Mg1 C1M 105.52(18) 2_766 . ?
N1A Mg1 Mg1 135.38(16) . 2_766 ?
N1B Mg1 Mg1 139.89(18) . 2_766 ?
C1M Mg1 Mg1 53.74(14) 2_766 2_766 ?
C1M Mg1 Mg1 51.79(14) . 2_766 ?
N1A Mg1 C2 57.58(16) . . ?
N1B Mg1 C2 27.59(16) . . ?
C1M Mg1 C2 133.32(18) 2_766 . ?
C1M Mg1 C2 118.92(18) . . ?
Mg1 Mg1 C2 164.60(16) 2_766 . ?
N1A Mg1 C1 27.88(15) . . ?
N1B Mg1 C1 57.27(16) . . ?
C1M Mg1 C1 132.58(19) 2_766 . ?
C1M Mg1 C1 118.06(19) . . ?
Mg1 Mg1 C1 160.97(16) 2_766 . ?
C2 Mg1 C1 29.86(14) . . ?
Mg1 C1M Mg1 74.48(18) 2_766 . ?
N1A C1 C2 120.4(4) . . ?
N1A C1 C11 130.4(5) . . ?
C2 C1 C11 109.3(4) . . ?
N1A C1 Mg1 45.9(2) . . ?
C2 C1 Mg1 74.9(3) . . ?
C11 C1 Mg1 172.7(4) . . ?
N1B C2 C1 120.5(4) . . ?
N1B C2 C3 132.2(5) . . ?
C1 C2 C3 107.3(4) . . ?
N1B C2 Mg1 45.9(2) . . ?
C1 C2 Mg1 75.2(2) . . ?
C3 C2 Mg1 173.1(4) . . ?
C12 C3 C4 120.1(5) . . ?
C12 C3 C2 105.9(4) . . ?
C4 C3 C2 134.0(5) . . ?
C3 C4 C5 117.3(6) . . ?
C6 C5 C4 122.3(6) . . ?
C5 C6 C7 121.7(5) . . ?
C8 C7 C12 117.0(5) . . ?
C8 C7 C6 129.0(5) . . ?
C12 C7 C6 113.9(6) . . ?
C9 C8 C7 121.4(5) . . ?
C8 C9 C10 120.4(6) . . ?
C11 C10 C9 120.1(6) . . ?
C10 C11 C12 119.6(5) . . ?
C10 C11 C1 136.9(5) . . ?
C12 C11 C1 103.5(5) . . ?
C3 C12 C7 124.6(5) . . ?
C3 C12 C11 114.0(4) . . ?
C7 C12 C11 121.4(5) . . ?
C1 N1A C1A 119.3(4) . . ?
C1 N1A Mg1 106.2(3) . . ?
C1A N1A Mg1 134.5(3) . . ?
C2A C1A C6A 123.0(5) . . ?
C2A C1A N1A 120.2(5) . . ?
C6A C1A N1A 116.8(5) . . ?
C1A C2A C3A 118.5(6) . . ?
C1A C2A C7A 122.8(5) . . ?
C3A C2A C7A 118.7(5) . . ?
C4A C3A C2A 120.1(6) . . ?
C5A C4A C3A 120.0(6) . . ?
C4A C5A C6A 123.1(6) . . ?
C5A C6A C1A 115.2(5) . . ?
C5A C6A C10A 121.9(5) . . ?
C1A C6A C10A 122.8(5) . . ?
C2A C7A C9A 111.9(6) . . ?
C2A C7A C8A 112.7(5) . . ?
C9A C7A C8A 110.1(6) . . ?
C6A C10A C11A 112.6(5) . . ?
C6A C10A C12A 111.5(5) . . ?
C11A C10A C12A 109.3(5) . . ?
C2 N1B C1B 120.4(4) . . ?
C2 N1B Mg1 106.5(3) . . ?
C1B N1B Mg1 132.6(3) . . ?
C2B C1B C6B 121.1(5) . . ?
C2B C1B N1B 119.8(5) . . ?
C6B C1B N1B 118.7(5) . . ?
C3B C2B C1B 118.4(5) . . ?
C3B C2B C7B 120.7(6) . . ?
C1B C2B C7B 120.7(5) . . ?
C4B C3B C2B 120.9(6) . . ?
C5B C4B C3B 119.9(6) . . ?
C6B C5B C4B 122.3(6) . . ?
C5B C6B C1B 117.0(6) . . ?
C5B C6B C10B 120.3(5) . . ?
C1B C6B C10B 122.7(5) . . ?
C9B C7B C2B 112.0(5) . . ?
C9B C7B C8B 110.8(6) . . ?
C2B C7B C8B 113.9(6) . . ?
C12B C10B C6B 114.4(5) . . ?
C12B C10B C11B 109.3(5) . . ?
C6B C10B C11B 109.6(5) . . ?
N1D Mg2 N1C 83.62(16) . . ?
N1D Mg2 C2M 119.5(2) . . ?
N1C Mg2 C2M 117.8(2) . . ?
N1D Mg2 C2M 115.1(2) . 2_655 ?
N1C Mg2 C2M 115.5(2) . 2_655 ?
C2M Mg2 C2M 104.9(2) . 2_655 ?
N1D Mg2 Mg2 138.72(16) . 2_655 ?
N1C Mg2 Mg2 137.38(14) . 2_655 ?
C2M Mg2 Mg2 53.62(16) . 2_655 ?
C2M Mg2 Mg2 51.29(15) 2_655 2_655 ?
N1D Mg2 C2' 27.06(15) . . ?
N1C Mg2 C2' 57.37(15) . . ?
C2M Mg2 C2' 134.58(19) . . ?
C2M Mg2 C2' 117.64(19) 2_655 . ?
Mg2 Mg2 C2' 162.43(16) 2_655 . ?
N1D Mg2 C1' 56.96(15) . . ?
N1C Mg2 C1' 27.42(13) . . ?
C2M Mg2 C1' 133.7(2) . . ?
C2M Mg2 C1' 118.02(19) 2_655 . ?
Mg2 Mg2 C1' 161.72(13) 2_655 . ?
C2' Mg2 C1' 30.16(14) . . ?
Mg2 C2M Mg2 75.1(2) . 2_655 ?
N1C C1' C2' 119.0(4) . . ?
N1C C1' C11' 131.9(4) . . ?
C2' C1' C11' 109.0(4) . . ?
N1C C1' Mg2 45.0(2) . . ?
C2' C1' Mg2 74.7(3) . . ?
C11' C1' Mg2 174.2(3) . . ?
N1D C2' C1' 119.3(4) . . ?
N1D C2' C3' 132.9(4) . . ?
C1' C2' C3' 107.7(4) . . ?
N1D C2' Mg2 44.9(2) . . ?
C1' C2' Mg2 75.2(2) . . ?
C3' C2' Mg2 174.6(4) . . ?
C4' C3' C12' 117.0(5) . . ?
C4' C3' C2' 136.3(5) . . ?
C12' C3' C2' 106.4(4) . . ?
C3' C4' C5' 119.2(5) . . ?
C6' C5' C4' 122.9(5) . . ?
C5' C6' C7' 119.9(5) . . ?
C12' C7' C8' 117.8(5) . . ?
C12' C7' C6' 115.6(5) . . ?
C8' C7' C6' 126.6(5) . . ?
C9' C8' C7' 119.1(5) . . ?
C8' C9' C10' 123.2(5) . . ?
C11' C10' C9' 119.1(5) . . ?
C10' C11' C12' 117.9(5) . . ?
C10' C11' C1' 137.1(4) . . ?
C12' C11' C1' 104.8(4) . . ?
C7' C12' C3' 125.3(5) . . ?
C7' C12' C11' 122.8(5) . . ?
C3' C12' C11' 111.9(4) . . ?
C1' N1C C1C 119.6(4) . . ?
C1' N1C Mg2 107.6(3) . . ?
C1C N1C Mg2 132.7(3) . . ?
C2C C1C C6C 122.5(5) . . ?
C2C C1C N1C 119.0(4) . . ?
C6C C1C N1C 118.4(5) . . ?
C3C C2C C1C 117.8(5) . . ?
C3C C2C C7C 117.7(6) . . ?
C1C C2C C7C 124.4(5) . . ?
C4C C3C C2C 121.1(6) . . ?
C5C C4C C3C 119.9(6) . . ?
C4C C5C C6C 122.6(5) . . ?
C5C C6C C1C 116.1(6) . . ?
C5C C6C C10C 121.8(5) . . ?
C1C C6C C10C 122.1(5) . . ?
C9C C7C C2C 112.9(6) . . ?
C9C C7C C8C 111.0(6) . . ?
C2C C7C C8C 111.5(5) . . ?
C6C C10C C11C 113.0(5) . . ?
C6C C10C C12C 109.6(6) . . ?
C11C C10C C12C 111.6(5) . . ?
C2' N1D C1D 119.9(4) . . ?
C2' N1D Mg2 108.1(3) . . ?
C1D N1D Mg2 131.7(3) . . ?
C2D C1D C6D 123.6(5) . . ?
C2D C1D N1D 117.9(5) . . ?
C6D C1D N1D 118.5(5) . . ?
C1D C2D C3D 117.2(6) . . ?
C1D C2D C7D 124.2(5) . . ?
C3D C2D C7D 118.4(6) . . ?
C4D C3D C2D 120.3(6) . . ?
C5D C4D C3D 122.0(6) . . ?
C4D C5D C6D 120.1(6) . . ?
C1D C6D C5D 116.8(6) . . ?
C1D C6D C10D 123.6(5) . . ?
C5D C6D C10D 119.6(6) . . ?
C8D C7D C2D 113.2(6) . . ?
C8D C7D C9D 110.5(6) . . ?
C2D C7D C9D 111.9(6) . . ?
C12D C10D C11D 113.4(7) . . ?
C12D C10D C6D 111.5(6) . . ?
C11D C10D C6D 111.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        55.08
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.074


data_cmg262
_database_code_depnum_ccdc_archive 'CCDC 270217'

#Compound 5 in text.
#checkcif output is under refine special details.

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            
;((Mg((2,6-iPr2Ph)NC(Me)2C(Me)N(2,6-iPr2Ph))(?2-Me))2 (5) in
paper)
;
_chemical_melting_point          ?
_chemical_formula_moiety         '[{Mg(L)(CH3)}2].C7H8.C4H8O'
_chemical_formula_sum            'C71 H108 Mg2 N4 O'
_chemical_formula_weight         1082.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/m
_symmetry_space_group_name_Hall  '-C 2y'

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

_cell_length_a                   18.459(3)
_cell_length_b                   18.337(3)
_cell_length_c                   12.190(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.851(2)
_cell_angle_gamma                90.00
_cell_volume                     3301.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4962
_cell_measurement_theta_min      5
_cell_measurement_theta_max      53

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9392
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         26.37
_reflns_number_total             3459
_reflns_number_gt                2200
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXTL

_refine_special_details          
;

043_ALERT_1_A Check Reported Molecular Weight ................ 1082.23
044_ALERT_1_A Calculated and Reported Dx Differ .............. ?
601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 365.00 A**3
041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
049_ALERT_1_B Calculated Density less than 1.0 gcm-3 ......... 0.92

Disordered solvent regions were treated using the van der Sluis-Spek SQUEEZE
procedure.
The density treated in this way amounted to 185 e/cell. 1 thf + 1 PhMe per
formula unit comes to 180 e/cell. The density etc have been calculated with
this solvent included.

061_ALERT_3_A Tmax/Tmin Range Test RR' too Large ............. 0.41
062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.05

390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 75.67 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 133.50 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 73.70 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 133.50 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 73.70 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 80.16 Deg.
390_ALERT_3_A Deviating Methyl C16 X-C-H Bond Angle ...... 144.85 Deg.
391_ALERT_3_A Deviating Methyl C16 H-C-H Bond Angle ...... 80.16 Deg.
391_ALERT_3_A Deviating Methyl C16 H-C-H Bond Angle ...... 144.85 Deg.
390_ALERT_3_B Deviating Methyl C16 X-C-H Bond Angle ...... 97.90 Deg.
391_ALERT_3_B Deviating Methyl C16 H-C-H Bond Angle ...... 97.90 Deg.

These are bridging methyl groups.

761_ALERT_1_A CIF Contains no X-H Bonds ...................... ?
762_ALERT_1_A CIF Contains no X-Y-H or H-Y-H Angles .......... ?

H-atoms are in calculated positions.

410_ALERT_2_A Short Intra H...H Contact H10A .. H14F .. 1.73 Ang.
773_ALERT_2_A Suspect C-C Bond in CIF: C14A -C14A .. 2.02 Ang.
241_ALERT_2_B Check High U(eq) as Compared to Neighbors for C14A
241_ALERT_2_C Check High U(eq) as Compared to Neighbors for C14B
242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C15

The -N-CMe2-CMe-N- moiety sits on the mirror plane and is disordered about it.

773_ALERT_2_A Suspect C-C Bond in CIF: C16 -C16 .. 3.52 Ang.

This C...C distance is across the C2Mg2 ring. It does not correspond to a
bonding interaction.

220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.73 Ratio

Thermal motion in the iPr groups is quite high, though this alert is rather
non-specific.

242_ALERT_2_C Check Low U(eq) as Compared to Neighbors for C7

This is the pivot atom of a librating iPr group.

911_ALERT_3_B Missing FCF Refl. Between TH(Min) & STH/L=0.6 .. 16
912_ALERT_3_C Missing FCF Reflections Above STH/L=0.6 ........ 19

Data are complete to 0.6 \%A.

#===============================================================================
Resolution & Completeness Statistics (Cumulative)
#===============================================================================
Theta sin(th)/Lambda Complete Expected Measured Missing
#-------------------------------------------------------------------------------
20.82 0.500 0.997 1805 1800 5
23.01 0.550 0.998 2391 2386 5
25.24 0.600 0.995 3100 3084 16
#----------------------------------------------------------- ACTA Min. Res. ----
27.51 0.650 0.990 3494 3459 35

152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?

Rep: 3301.6(10) Calculated 3301.7(9)

Possible rounding error.

301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc.
412_ALERT_2_C Short Intra XH3 .. XHn H8A .. H14B .. 1.80 Ang.
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.70 Deg.
C15 -C13 -C14B 1.555 1.555 1.555
779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 41.51 Deg.
N1 -C13 -MG1 1.555 1.555 1.555

Noted, no action taken though.

;

_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^)+(0.0929P)^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    'riding, rotating groups me'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     170
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1454
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_restrained_S_all      0.861
_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 0.08448(5) 0.0000 0.12236(7) 0.0362(2) Uani 1 2 d S . .
N1 N 0.17620(9) 0.07239(7) 0.26777(12) 0.0308(3) Uani 1 1 d . . .
C1 C 0.18678(11) 0.14824(9) 0.25035(15) 0.0341(4) Uani 1 1 d . . .
C2 C 0.13526(11) 0.20229(10) 0.25543(16) 0.0375(4) Uani 1 1 d . . .
C3 C 0.14579(13) 0.27478(10) 0.23151(18) 0.0462(5) Uani 1 1 d . . .
H3A H 0.1114 0.3118 0.2355 0.055 Uiso 1 1 calc R . .
C4 C 0.20437(14) 0.29374(11) 0.20242(19) 0.0523(5) Uani 1 1 d . . .
H4A H 0.2109 0.3434 0.1875 0.063 Uiso 1 1 calc R . .
C5 C 0.25383(14) 0.24027(11) 0.19499(19) 0.0481(5) Uani 1 1 d . . .
H5A H 0.2940 0.2535 0.1739 0.058 Uiso 1 1 calc R . .
C6 C 0.24607(12) 0.16729(10) 0.21780(17) 0.0395(4) Uani 1 1 d . . .
C7 C 0.29964(12) 0.11034(11) 0.20361(19) 0.0449(5) Uani 1 1 d . . .
H7A H 0.2802 0.0612 0.2126 0.054 Uiso 1 1 calc R . .
C8 C 0.40115(15) 0.11763(18) 0.3172(3) 0.0933(9) Uani 1 1 d . . .
H8A H 0.4131 0.1110 0.4066 0.140 Uiso 1 1 calc R . .
H8B H 0.4216 0.1662 0.3130 0.140 Uiso 1 1 calc R . .
H8C H 0.4338 0.0804 0.3050 0.140 Uiso 1 1 calc R . .
C9 C 0.28228(15) 0.11351(14) 0.0652(2) 0.0636(6) Uani 1 1 d . . .
H9A H 0.2175 0.1071 -0.0077 0.095 Uiso 1 1 calc R . .
H9B H 0.3163 0.0746 0.0596 0.095 Uiso 1 1 calc R . .
H9C H 0.3019 0.1609 0.0545 0.095 Uiso 1 1 calc R . .
C10 C 0.06663(11) 0.18526(11) 0.28174(18) 0.0432(5) Uani 1 1 d . . .
H10A H 0.0703 0.1320 0.3018 0.052 Uiso 1 1 calc R . .
C11 C 0.08558(15) 0.22755(12) 0.4053(2) 0.0570(6) Uani 1 1 d . . .
H11A H 0.1473 0.2171 0.4864 0.086 Uiso 1 1 calc R . .
H11B H 0.0423 0.2125 0.4226 0.086 Uiso 1 1 calc R . .
H11C H 0.0792 0.2800 0.3858 0.086 Uiso 1 1 calc R . .
C12 C -0.02984(13) 0.20206(14) 0.1536(2) 0.0651(6) Uani 1 1 d . . .
H12A H -0.0410 0.1760 0.0746 0.098 Uiso 1 1 calc R . .
H12B H -0.0361 0.2546 0.1356 0.098 Uiso 1 1 calc R . .
H12C H -0.0738 0.1863 0.1689 0.098 Uiso 1 1 calc R . .
C13 C 0.23140(11) 0.04103(10) 0.39490(17) 0.0368(4) Uani 1 1 d D . .
C14B C 0.3328(3) 0.0647(3) 0.4962(4) 0.0665(14) Uani 0.50 1 d PD A 1
H14A H 0.3480 0.0733 0.5872 0.100 Uiso 0.50 1 calc PR A 1
H14B H 0.3423 0.1096 0.4628 0.100 Uiso 0.50 1 calc PR A 1
H14C H 0.3716 0.0260 0.5020 0.100 Uiso 0.50 1 calc PR A 1
C14A C 0.2028(4) 0.0550(3) 0.4945(4) 0.0697(14) Uani 0.50 1 d PD . 1
H14D H 0.2564 0.0687 0.5858 0.105 Uiso 0.50 1 calc PR . 1
H14E H 0.1765 0.0103 0.5012 0.105 Uiso 0.50 1 calc PR . 1
H14F H 0.1581 0.0944 0.4571 0.105 Uiso 0.50 1 calc PR . 1
C15 C 0.2871(3) 0.0884(2) 0.5138(3) 0.0385(9) Uani 0.50 1 d P A 2
H15A H 0.3378 0.0604 0.5900 0.058 Uiso 0.50 1 calc PR A 2
H15B H 0.2504 0.1079 0.5407 0.058 Uiso 0.50 1 calc PR A 2
H15C H 0.3105 0.1288 0.4906 0.058 Uiso 0.50 1 calc PR A 2
C16 C -0.05078(15) 0.0000 0.0844(2) 0.0386(6) Uani 1 2 d S . .
H16A H -0.1021 -0.0339 0.0381 0.058 Uiso 0.50 1 calc PR . .
H16B H -0.0722 0.0492 0.0823 0.058 Uiso 0.50 1 calc PR . .
H16C H -0.0063 -0.0154 0.1798 0.058 Uiso 0.50 1 calc PR . .

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 0.0239(4) 0.0523(5) 0.0221(4) 0.000 0.0083(3) 0.000
N1 0.0276(7) 0.0332(8) 0.0228(7) 0.0010(6) 0.0104(6) -0.0018(6)
C1 0.0305(8) 0.0350(9) 0.0215(8) -0.0014(7) 0.0075(7) -0.0060(8)
C2 0.0335(9) 0.0393(10) 0.0241(8) -0.0021(7) 0.0090(7) -0.0024(8)
C3 0.0508(11) 0.0378(11) 0.0353(10) 0.0014(8) 0.0179(9) 0.0043(9)
C4 0.0626(13) 0.0374(11) 0.0462(11) 0.0036(9) 0.0269(11) -0.0068(10)
C5 0.0503(11) 0.0460(12) 0.0446(11) 0.0030(9) 0.0266(10) -0.0086(10)
C6 0.0362(9) 0.0403(10) 0.0334(9) 0.0013(8) 0.0163(8) -0.0048(8)
C7 0.0367(9) 0.0447(11) 0.0506(11) 0.0074(9) 0.0248(9) -0.0009(9)
C8 0.0472(13) 0.119(2) 0.0662(16) -0.0029(17) 0.0088(12) 0.0267(15)
C9 0.0602(13) 0.0745(16) 0.0550(13) 0.0023(12) 0.0340(11) 0.0104(12)
C10 0.0362(9) 0.0427(11) 0.0411(10) -0.0061(9) 0.0181(8) 0.0014(9)
C11 0.0577(12) 0.0614(14) 0.0558(12) -0.0136(11) 0.0361(11) -0.0036(11)
C12 0.0352(10) 0.0729(16) 0.0591(13) -0.0133(12) 0.0133(10) 0.0028(11)
C13 0.0295(8) 0.0402(10) 0.0332(9) -0.0025(8) 0.0148(7) -0.0006(8)
C14B 0.055(3) 0.061(3) 0.038(2) 0.012(2) 0.003(2) -0.021(2)
C14A 0.091(4) 0.065(3) 0.054(3) 0.013(2) 0.043(3) 0.017(3)
C15 0.0324(19) 0.043(2) 0.0203(16) -0.0030(15) 0.0054(15) 0.0040(18)
C16 0.0255(11) 0.0479(15) 0.0280(12) 0.000 0.0085(10) 0.000

_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 2.0422(14) . ?
Mg1 N1 2.0422(14) 6 ?
Mg1 C13 2.8550(18) . ?
Mg1 C13 2.8550(18) 6 ?
N1 C13 1.370(2) . ?
N1 C1 1.438(2) . ?
C1 C2 1.400(3) . ?
C1 C6 1.414(2) . ?
C2 C3 1.399(3) . ?
C2 C10 1.514(2) . ?
C3 C4 1.370(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.391(3) . ?
C6 C7 1.518(3) . ?
C7 C9 1.518(3) . ?
C7 C8 1.528(3) . ?
C10 C11 1.537(3) . ?
C10 C12 1.539(3) . ?
C13 C15 1.458(4) . ?
C13 C13 1.505(4) 6 ?
C13 C14B 1.563(4) . ?
C13 C14A 1.608(4) . ?
C14A C14A 2.016(9) 6 ?
C16 C16 3.518(5) 5 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N1 81.08(8) . 6 ?
N1 Mg1 C13 26.40(5) . . ?
N1 Mg1 C13 56.42(5) 6 . ?
N1 Mg1 C13 56.42(5) . 6 ?
N1 Mg1 C13 26.40(5) 6 6 ?
C13 Mg1 C13 30.56(7) . 6 ?
C13 N1 C1 119.90(13) . . ?
C13 N1 Mg1 112.09(11) . . ?
C1 N1 Mg1 128.01(10) . . ?
C2 C1 C6 119.87(16) . . ?
C2 C1 N1 121.47(15) . . ?
C6 C1 N1 118.50(15) . . ?
C3 C2 C1 118.70(17) . . ?
C3 C2 C10 118.59(17) . . ?
C1 C2 C10 122.68(16) . . ?
C4 C3 C2 121.67(19) . . ?
C3 C4 C5 119.54(19) . . ?
C4 C5 C6 121.27(18) . . ?
C5 C6 C1 118.92(17) . . ?
C5 C6 C7 119.14(17) . . ?
C1 C6 C7 121.93(16) . . ?
C9 C7 C6 112.50(16) . . ?
C9 C7 C8 109.32(19) . . ?
C6 C7 C8 111.41(18) . . ?
C2 C10 C11 112.09(15) . . ?
C2 C10 C12 110.44(16) . . ?
C11 C10 C12 109.79(16) . . ?
N1 C13 C15 118.5(2) . . ?
N1 C13 C13 114.82(9) . 6 ?
C15 C13 C13 126.60(16) . 6 ?
N1 C13 C14B 120.2(2) . . ?
C15 C13 C14B 41.7(2) . . ?
C13 C13 C14B 106.1(2) 6 . ?
N1 C13 C14A 115.4(2) . . ?
C15 C13 C14A 60.6(2) . . ?
C13 C13 C14A 99.15(18) 6 . ?
C14B C13 C14A 98.0(3) . . ?
N1 C13 Mg1 41.51(8) . . ?
C15 C13 Mg1 157.70(18) . . ?
C13 C13 Mg1 74.72(4) 6 . ?
C14B C13 Mg1 147.5(2) . . ?
C14A C13 Mg1 114.1(2) . . ?
C13 C14A C14A 80.85(18) . 6 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.046