# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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

data_20120509lt_0m
_database_code_depnum_ccdc_archive 'CCDC 999419'
_audit_update_record             
;
2014-04-25 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H42 Mg2 N2 O6'
_chemical_formula_weight         479.20

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4739(2)
_cell_length_b                   10.2275(3)
_cell_length_c                   10.4806(3)
_cell_angle_alpha                106.722(2)
_cell_angle_beta                 109.032(2)
_cell_angle_gamma                101.980(2)
_cell_volume                     683.94(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5449
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      28.44

_exptl_crystal_description       Block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             260
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_T_max  0.9939
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11843
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_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         2.20
_diffrn_reflns_theta_max         28.47
_reflns_number_total             3330
_reflns_number_gt                2800
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0793P)²+0.6329P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3330
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1559
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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 0.16149(9) 0.14087(6) 0.04272(6) 0.01762(18) Uani 1 1 d . . .
O1 O 0.1060(2) 0.32698(14) 0.09303(14) 0.0228(3) Uani 1 1 d . . .
O2 O 0.44656(19) 0.24135(14) 0.19209(14) 0.0218(3) Uani 1 1 d . . .
O3 O 0.06676(19) 0.01305(13) 0.13325(13) 0.0194(3) Uani 1 1 d . . .
N1 N -0.2674(2) -0.15186(18) 0.13213(17) 0.0235(3) Uani 1 1 d . . .
C1 C 0.2237(3) 0.44723(19) 0.1956(2) 0.0215(4) Uani 1 1 d . . .
C2 C 0.4214(3) 0.4735(2) 0.2902(2) 0.0236(4) Uani 1 1 d . . .
H2A H 0.4929 0.5673 0.3651 0.028 Uiso 1 1 calc R . .
C3 C 0.5220(3) 0.3712(2) 0.2827(2) 0.0218(4) Uani 1 1 d . . .
C4 C 0.1410(3) 0.5710(2) 0.2141(2) 0.0300(4) Uani 1 1 d . . .
H4A H 0.0024 0.5374 0.1411 0.045 Uiso 1 1 calc R . .
H4B H 0.2232 0.6498 0.2009 0.045 Uiso 1 1 calc R . .
H4C H 0.1437 0.6061 0.3124 0.045 Uiso 1 1 calc R . .
C5 C 0.7382(3) 0.4180(2) 0.3885(2) 0.0327(5) Uani 1 1 d . . .
H5A H 0.7880 0.3360 0.3703 0.049 Uiso 1 1 calc R . .
H5B H 0.7480 0.4509 0.4889 0.049 Uiso 1 1 calc R . .
H5C H 0.8191 0.4973 0.3751 0.049 Uiso 1 1 calc R . .
C6 C 0.0864(3) 0.02836(19) 0.27522(18) 0.0196(4) Uani 1 1 d . . .
C7 C -0.0773(3) -0.1007(2) 0.2630(2) 0.0218(4) Uani 1 1 d . . .
H7A H -0.0246 -0.1820 0.2617 0.026 Uiso 1 1 calc R . .
H7B H -0.1055 -0.0720 0.3511 0.026 Uiso 1 1 calc R . .
C8 C 0.0761(4) 0.1759(2) 0.3548(2) 0.0305(5) Uani 1 1 d . . .
H8A H 0.1833 0.2530 0.3589 0.046 Uiso 1 1 calc R . .
H8B H 0.0929 0.1866 0.4544 0.046 Uiso 1 1 calc R . .
H8C H -0.0544 0.1827 0.3021 0.046 Uiso 1 1 calc R . .
C9 C 0.2898(3) 0.0200(2) 0.3633(2) 0.0294(4) Uani 1 1 d . . .
H9A H 0.3981 0.1004 0.3735 0.044 Uiso 1 1 calc R . .
H9B H 0.3022 -0.0721 0.3124 0.044 Uiso 1 1 calc R . .
H9C H 0.2988 0.0264 0.4605 0.044 Uiso 1 1 calc R . .
C10 C -0.3830(4) -0.3000(3) 0.1052(3) 0.0426(6) Uani 1 1 d . . .
H10A H -0.3025 -0.3632 0.0931 0.064 Uiso 1 1 calc R . .
H10B H -0.5069 -0.3361 0.0162 0.064 Uiso 1 1 calc R . .
H10C H -0.4164 -0.2990 0.1884 0.064 Uiso 1 1 calc R . .
C11 C -0.3892(4) -0.0576(3) 0.1503(3) 0.0418(6) Uani 1 1 d . . .
H11A H -0.5138 -0.0946 0.0617 0.063 Uiso 1 1 calc R . .
H11B H -0.3136 0.0409 0.1673 0.063 Uiso 1 1 calc R . .
H11C H -0.4214 -0.0563 0.2340 0.063 Uiso 1 1 calc R . .


_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 O3 1.9694(14) . ?
Mg1 O3 1.9880(14) 2 ?
Mg1 O1 1.9914(14) . ?
Mg1 O2 2.0090(14) . ?
Mg1 N1 2.2415(16) 2 ?
Mg1 Mg1 3.0249(12) 2 ?
O1 C1 1.271(2) . ?
O2 C3 1.264(2) . ?
O3 C6 1.405(2) . ?
O3 Mg1 1.9880(14) 2 ?
N1 C11 1.472(3) . ?
N1 C10 1.474(3) . ?
N1 C7 1.477(2) . ?
N1 Mg1 2.2415(16) 2 ?
C1 C2 1.402(3) . ?
C1 C4 1.511(3) . ?
C2 C3 1.408(3) . ?
C2 H2A 0.9500 . ?
C3 C5 1.508(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.532(2) . ?
C6 C9 1.534(3) . ?
C6 C7 1.544(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O3 80.30(6) . 2 ?
O3 Mg1 O1 114.06(6) . . ?
O3 Mg1 O1 111.18(6) 2 . ?
O3 Mg1 O2 99.12(6) . . ?
O3 Mg1 O2 156.87(6) 2 . ?
O1 Mg1 O2 90.33(6) . . ?
O3 Mg1 N1 144.70(6) . 2 ?
O3 Mg1 N1 79.17(6) 2 2 ?
O1 Mg1 N1 100.08(6) . 2 ?
O2 Mg1 N1 89.05(6) . 2 ?
O3 Mg1 Mg1 40.38(4) . 2 ?
O3 Mg1 Mg1 39.92(4) 2 2 ?
O1 Mg1 Mg1 120.19(5) . 2 ?
O2 Mg1 Mg1 135.04(5) . 2 ?
N1 Mg1 Mg1 114.07(5) 2 2 ?
C1 O1 Mg1 126.93(12) . . ?
C3 O2 Mg1 126.73(12) . . ?
C6 O3 Mg1 135.72(11) . . ?
C6 O3 Mg1 121.63(11) . 2 ?
Mg1 O3 Mg1 99.70(6) . 2 ?
C11 N1 C10 109.10(19) . . ?
C11 N1 C7 111.69(16) . . ?
C10 N1 C7 109.02(16) . . ?
C11 N1 Mg1 111.13(13) . 2 ?
C10 N1 Mg1 113.19(14) . 2 ?
C7 N1 Mg1 102.60(11) . 2 ?
O1 C1 C2 125.43(17) . . ?
O1 C1 C4 116.26(17) . . ?
C2 C1 C4 118.31(17) . . ?
C1 C2 C3 124.94(17) . . ?
C1 C2 H2A 117.5 . . ?
C3 C2 H2A 117.5 . . ?
O2 C3 C2 125.23(17) . . ?
O2 C3 C5 116.12(17) . . ?
C2 C3 C5 118.64(17) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 C8 110.01(15) . . ?
O3 C6 C9 110.38(15) . . ?
C8 C6 C9 107.94(16) . . ?
O3 C6 C7 108.07(14) . . ?
C8 C6 C7 113.44(16) . . ?
C9 C6 C7 106.96(15) . . ?
N1 C7 C6 114.25(14) . . ?
N1 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
O3 Mg1 O1 C1 94.20(16) . . . . ?
O3 Mg1 O1 C1 -177.23(15) 2 . . . ?
O2 Mg1 O1 C1 -5.94(16) . . . . ?
N1 Mg1 O1 C1 -95.03(16) 2 . . . ?
Mg1 Mg1 O1 C1 139.33(14) 2 . . . ?
O3 Mg1 O2 C3 -108.05(15) . . . . ?
O3 Mg1 O2 C3 165.32(16) 2 . . . ?
O1 Mg1 O2 C3 6.39(16) . . . . ?
N1 Mg1 O2 C3 106.46(16) 2 . . . ?
Mg1 Mg1 O2 C3 -129.44(14) 2 . . . ?
O3 Mg1 O3 C6 -159.62(19) 2 . . . ?
O1 Mg1 O3 C6 -50.65(18) . . . . ?
O2 Mg1 O3 C6 43.82(17) . . . . ?
N1 Mg1 O3 C6 145.21(15) 2 . . . ?
Mg1 Mg1 O3 C6 -159.62(19) 2 . . . ?
O3 Mg1 O3 Mg1 0.0 2 . . 2 ?
O1 Mg1 O3 Mg1 108.97(7) . . . 2 ?
O2 Mg1 O3 Mg1 -156.56(6) . . . 2 ?
N1 Mg1 O3 Mg1 -55.17(12) 2 . . 2 ?
Mg1 O1 C1 C2 3.0(3) . . . . ?
Mg1 O1 C1 C4 -177.56(13) . . . . ?
O1 C1 C2 C3 2.2(3) . . . . ?
C4 C1 C2 C3 -177.18(18) . . . . ?
Mg1 O2 C3 C2 -3.9(3) . . . . ?
Mg1 O2 C3 C5 177.02(14) . . . . ?
C1 C2 C3 O2 -1.7(3) . . . . ?
C1 C2 C3 C5 177.32(19) . . . . ?
Mg1 O3 C6 C8 38.6(2) . . . . ?
Mg1 O3 C6 C8 -117.66(15) 2 . . . ?
Mg1 O3 C6 C9 -80.4(2) . . . . ?
Mg1 O3 C6 C9 123.33(14) 2 . . . ?
Mg1 O3 C6 C7 162.89(12) . . . . ?
Mg1 O3 C6 C7 6.67(18) 2 . . . ?
C11 N1 C7 C6 -78.4(2) . . . . ?
C10 N1 C7 C6 160.95(17) . . . . ?
Mg1 N1 C7 C6 40.69(16) 2 . . . ?
O3 C6 C7 N1 -33.9(2) . . . . ?
C8 C6 C7 N1 88.33(19) . . . . ?
C9 C6 C7 N1 -152.77(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20130605lt_0m
_database_code_depnum_ccdc_archive 'CCDC 999420'
_audit_update_record             
;
2014-04-25 deposited with the CCDC.
2014-12-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H66 Mg2 N2 O6'
_chemical_formula_weight         647.51

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.9012(3)
_cell_length_b                   10.0337(4)
_cell_length_c                   11.2703(4)
_cell_angle_alpha                91.692(2)
_cell_angle_beta                 108.897(2)
_cell_angle_gamma                108.191(2)
_cell_volume                     995.68(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    5778
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      24.10

_exptl_crystal_description       Block
_exptl_crystal_colour            silver
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(1)
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25218
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.47
_reflns_number_total             5019
_reflns_number_gt                3404
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.1651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5019
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.14957(6) 0.61008(6) 0.58146(5) 0.02366(15) Uani 1 1 d . . .
O1 O 0.36965(12) 0.62777(12) 0.65025(10) 0.0258(3) Uani 1 1 d . . .
O2 O 0.16986(12) 0.69600(12) 0.74853(10) 0.0267(3) Uani 1 1 d . . .
O3 O 0.04757(12) 0.40421(11) 0.54903(10) 0.0256(3) Uani 1 1 d . . .
N1 N -0.21399(15) 0.19278(14) 0.50585(13) 0.0262(3) Uani 1 1 d . . .
C1 C 0.46252(18) 0.67104(16) 0.76337(15) 0.0238(4) Uani 1 1 d . . .
C2 C 0.42481(18) 0.71911(17) 0.86308(15) 0.0256(4) Uani 1 1 d . . .
H2A H 0.5017 0.7472 0.9447 0.031 Uiso 1 1 calc R . .
C3 C 0.28354(18) 0.72884(16) 0.85155(15) 0.0238(3) Uani 1 1 d . . .
C4 C 0.62589(18) 0.67622(18) 0.78554(15) 0.0268(4) Uani 1 1 d . . .
C5 C 0.6224(2) 0.5425(2) 0.71387(18) 0.0389(5) Uani 1 1 d . . .
H5A H 0.5767 0.4592 0.7491 0.058 Uiso 1 1 calc R . .
H5B H 0.7261 0.5492 0.7227 0.058 Uiso 1 1 calc R . .
H5C H 0.5620 0.5334 0.6240 0.058 Uiso 1 1 calc R . .
C6 C 0.6991(2) 0.8067(2) 0.73117(18) 0.0381(4) Uani 1 1 d . . .
H6A H 0.7017 0.8925 0.7771 0.057 Uiso 1 1 calc R . .
H6B H 0.6396 0.7982 0.6411 0.057 Uiso 1 1 calc R . .
H6C H 0.8029 0.8128 0.7406 0.057 Uiso 1 1 calc R . .
C7 C 0.7208(2) 0.6902(2) 0.92545(16) 0.0352(4) Uani 1 1 d . . .
H7A H 0.7242 0.7763 0.9715 0.053 Uiso 1 1 calc R . .
H7B H 0.8242 0.6961 0.9336 0.053 Uiso 1 1 calc R . .
H7C H 0.6750 0.6073 0.9610 0.053 Uiso 1 1 calc R . .
C8 C 0.25255(18) 0.78003(17) 0.96719(15) 0.0271(4) Uani 1 1 d . . .
C9 C 0.39349(19) 0.8360(2) 1.08820(16) 0.0347(4) Uani 1 1 d . . .
H9A H 0.4375 0.7613 1.1106 0.052 Uiso 1 1 calc R . .
H9B H 0.3645 0.8645 1.1576 0.052 Uiso 1 1 calc R . .
H9C H 0.4685 0.9180 1.0736 0.052 Uiso 1 1 calc R . .
C10 C 0.1356(2) 0.65211(19) 0.99128(17) 0.0348(4) Uani 1 1 d . . .
H10A H 0.1796 0.5773 1.0135 0.052 Uiso 1 1 calc R . .
H10B H 0.0450 0.6162 0.9146 0.052 Uiso 1 1 calc R . .
H10C H 0.1077 0.6812 1.0612 0.052 Uiso 1 1 calc R . .
C11 C 0.1841(2) 0.89742(19) 0.93287(17) 0.0349(4) Uani 1 1 d . . .
H11A H 0.2588 0.9790 0.9175 0.052 Uiso 1 1 calc R . .
H11B H 0.1564 0.9265 1.0030 0.052 Uiso 1 1 calc R . .
H11C H 0.0933 0.8618 0.8562 0.052 Uiso 1 1 calc R . .
C12 C 0.07388(19) 0.28673(17) 0.60340(16) 0.0282(4) Uani 1 1 d . . .
C13 C -0.07360(18) 0.15694(17) 0.54554(16) 0.0281(4) Uani 1 1 d . . .
H13A H -0.0685 0.1067 0.4710 0.034 Uiso 1 1 calc R . .
H13B H -0.0789 0.0909 0.6088 0.034 Uiso 1 1 calc R . .
C14 C 0.1980(2) 0.2550(2) 0.5686(2) 0.0493(6) Uani 1 1 d . . .
H14A H 0.2928 0.3358 0.6037 0.074 Uiso 1 1 calc R . .
H14B H 0.1680 0.2385 0.4761 0.074 Uiso 1 1 calc R . .
H14C H 0.2130 0.1703 0.6035 0.074 Uiso 1 1 calc R . .
C15 C 0.1262(3) 0.3176(2) 0.74781(17) 0.0501(6) Uani 1 1 d . . .
H15A H 0.2191 0.4008 0.7792 0.075 Uiso 1 1 calc R . .
H15B H 0.1464 0.2356 0.7847 0.075 Uiso 1 1 calc R . .
H15C H 0.0465 0.3363 0.7721 0.075 Uiso 1 1 calc R . .
C16 C -0.33977(19) 0.07310(18) 0.41900(18) 0.0344(4) Uani 1 1 d . . .
H16A H -0.3134 0.0500 0.3462 0.052 Uiso 1 1 calc R . .
H16B H -0.4316 0.0989 0.3894 0.052 Uiso 1 1 calc R . .
H16C H -0.3583 -0.0095 0.4634 0.052 Uiso 1 1 calc R . .
C17 C -0.2558(2) 0.2271(2) 0.61397(18) 0.0412(5) Uani 1 1 d . . .
H17A H -0.3487 0.2511 0.5831 0.062 Uiso 1 1 calc R . .
H17B H -0.1734 0.3082 0.6717 0.062 Uiso 1 1 calc R . .
H17C H -0.2732 0.1451 0.6592 0.062 Uiso 1 1 calc R . .


_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 O3 1.9581(12) . ?
Mg1 O2 1.9697(12) . ?
Mg1 O3 1.9866(11) 2_566 ?
Mg1 O1 2.0092(12) . ?
Mg1 N1 2.2408(14) 2_566 ?
Mg1 Mg1 3.0293(11) 2_566 ?
O1 C1 1.2721(18) . ?
O2 C3 1.2739(18) . ?
O3 C12 1.4013(18) . ?
O3 Mg1 1.9866(11) 2_566 ?
N1 C16 1.469(2) . ?
N1 C17 1.472(2) . ?
N1 C13 1.477(2) . ?
N1 Mg1 2.2408(14) 2_566 ?
C1 C2 1.410(2) . ?
C1 C4 1.538(2) . ?
C2 C3 1.397(2) . ?
C2 H2A 0.9500 . ?
C3 C8 1.541(2) . ?
C4 C7 1.528(2) . ?
C4 C5 1.531(2) . ?
C4 C6 1.536(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C11 1.534(2) . ?
C8 C9 1.535(2) . ?
C8 C10 1.536(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.521(3) . ?
C12 C15 1.529(2) . ?
C12 C13 1.549(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Mg1 O2 112.99(5) . . ?
O3 Mg1 O3 79.67(5) . 2_566 ?
O2 Mg1 O3 111.27(5) . 2_566 ?
O3 Mg1 O1 102.16(5) . . ?
O2 Mg1 O1 89.36(5) . . ?
O3 Mg1 O1 157.00(5) 2_566 . ?
O3 Mg1 N1 145.60(5) . 2_566 ?
O2 Mg1 N1 99.46(5) . 2_566 ?
O3 Mg1 N1 78.13(5) 2_566 2_566 ?
O1 Mg1 N1 88.84(5) . 2_566 ?
O3 Mg1 Mg1 40.18(3) . 2_566 ?
O2 Mg1 Mg1 119.37(4) . 2_566 ?
O3 Mg1 Mg1 39.49(3) 2_566 2_566 ?
O1 Mg1 Mg1 137.71(4) . 2_566 ?
N1 Mg1 Mg1 113.48(4) 2_566 2_566 ?
C1 O1 Mg1 128.06(10) . . ?
C3 O2 Mg1 128.53(10) . . ?
C12 O3 Mg1 136.80(10) . . ?
C12 O3 Mg1 122.22(10) . 2_566 ?
Mg1 O3 Mg1 100.33(5) . 2_566 ?
C16 N1 C17 108.86(14) . . ?
C16 N1 C13 109.64(13) . . ?
C17 N1 C13 112.47(13) . . ?
C16 N1 Mg1 114.61(10) . 2_566 ?
C17 N1 Mg1 108.36(10) . 2_566 ?
C13 N1 Mg1 102.88(9) . 2_566 ?
O1 C1 C2 123.82(14) . . ?
O1 C1 C4 115.64(13) . . ?
C2 C1 C4 120.46(14) . . ?
C3 C2 C1 125.28(15) . . ?
C3 C2 H2A 117.4 . . ?
C1 C2 H2A 117.4 . . ?
O2 C3 C2 124.67(15) . . ?
O2 C3 C8 113.99(14) . . ?
C2 C3 C8 121.33(14) . . ?
C7 C4 C5 109.23(14) . . ?
C7 C4 C6 108.86(14) . . ?
C5 C4 C6 109.38(15) . . ?
C7 C4 C1 113.31(13) . . ?
C5 C4 C1 109.53(14) . . ?
C6 C4 C1 106.44(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C8 C9 109.16(14) . . ?
C11 C8 C10 109.53(14) . . ?
C9 C8 C10 109.02(14) . . ?
C11 C8 C3 108.22(13) . . ?
C9 C8 C3 114.27(14) . . ?
C10 C8 C3 106.54(13) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 C14 109.57(15) . . ?
O3 C12 C15 110.29(14) . . ?
C14 C12 C15 108.34(16) . . ?
O3 C12 C13 107.96(12) . . ?
C14 C12 C13 107.71(14) . . ?
C15 C12 C13 112.90(14) . . ?
N1 C13 C12 114.17(13) . . ?
N1 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O3 Mg1 O1 C1 -109.18(13) . . . . ?
O2 Mg1 O1 C1 4.22(13) . . . . ?
O3 Mg1 O1 C1 158.64(14) 2_566 . . . ?
N1 Mg1 O1 C1 103.70(13) 2_566 . . . ?
Mg1 Mg1 O1 C1 -131.55(12) 2_566 . . . ?
O3 Mg1 O2 C3 96.96(13) . . . . ?
O3 Mg1 O2 C3 -175.55(12) 2_566 . . . ?
O1 Mg1 O2 C3 -5.99(13) . . . . ?
N1 Mg1 O2 C3 -94.70(13) 2_566 . . . ?
Mg1 Mg1 O2 C3 141.43(12) 2_566 . . . ?
O2 Mg1 O3 C12 -61.47(16) . . . . ?
O3 Mg1 O3 C12 -170.32(17) 2_566 . . . ?
O1 Mg1 O3 C12 33.07(15) . . . . ?
N1 Mg1 O3 C12 139.20(14) 2_566 . . . ?
Mg1 Mg1 O3 C12 -170.32(17) 2_566 . . . ?
O2 Mg1 O3 Mg1 108.85(6) . . . 2_566 ?
O3 Mg1 O3 Mg1 0.0 2_566 . . 2_566 ?
O1 Mg1 O3 Mg1 -156.61(5) . . . 2_566 ?
N1 Mg1 O3 Mg1 -50.48(10) 2_566 . . 2_566 ?
Mg1 O1 C1 C2 -1.6(2) . . . . ?
Mg1 O1 C1 C4 -178.35(10) . . . . ?
O1 C1 C2 C3 -1.5(3) . . . . ?
C4 C1 C2 C3 175.13(15) . . . . ?
Mg1 O2 C3 C2 5.2(2) . . . . ?
Mg1 O2 C3 C8 -173.97(10) . . . . ?
C1 C2 C3 O2 -0.4(3) . . . . ?
C1 C2 C3 C8 178.74(15) . . . . ?
O1 C1 C4 C7 -164.70(14) . . . . ?
C2 C1 C4 C7 18.5(2) . . . . ?
O1 C1 C4 C5 -42.46(19) . . . . ?
C2 C1 C4 C5 140.69(16) . . . . ?
O1 C1 C4 C6 75.69(18) . . . . ?
C2 C1 C4 C6 -101.16(17) . . . . ?
O2 C3 C8 C11 -51.42(18) . . . . ?
C2 C3 C8 C11 129.36(16) . . . . ?
O2 C3 C8 C9 -173.27(14) . . . . ?
C2 C3 C8 C9 7.5(2) . . . . ?
O2 C3 C8 C10 66.28(17) . . . . ?
C2 C3 C8 C10 -112.94(17) . . . . ?
Mg1 O3 C12 C14 -75.36(19) . . . . ?
Mg1 O3 C12 C14 115.92(14) 2_566 . . . ?
Mg1 O3 C12 C15 43.8(2) . . . . ?
Mg1 O3 C12 C15 -124.90(13) 2_566 . . . ?
Mg1 O3 C12 C13 167.60(11) . . . . ?
Mg1 O3 C12 C13 -1.13(17) 2_566 . . . ?
C16 N1 C13 C12 162.72(14) . . . . ?
C17 N1 C13 C12 -76.01(17) . . . . ?
Mg1 N1 C13 C12 40.37(15) 2_566 . . . ?
O3 C12 C13 N1 -29.00(19) . . . . ?
C14 C12 C13 N1 -147.24(15) . . . . ?
C15 C12 C13 N1 93.19(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.049
