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

data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm

#============================================================================= 

data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Mn N2 O5'
_chemical_formula_sum            'C12 H10 Mn N2 O5'
_chemical_formula_weight         317.16

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   9.9165(6)
_cell_length_b                   13.0528(7)
_cell_length_c                   10.9693(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.633(6)
_cell_angle_gamma                90.00
_cell_volume                     1390.68(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3873
_cell_measurement_theta_min      2.9647
_cell_measurement_theta_max      37.3298

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8080
_exptl_absorpt_correction_T_max  0.8299
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21604
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         37.42
_reflns_number_total             13119
_reflns_number_gt                6676
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0725P)²+0.4083P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_number_reflns         13119
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2182
_refine_ls_wR_factor_gt          0.1713
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.004

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
Mn1 Mn 0.12446(9) 0.11153(8) 0.25318(9) 0.01880(11) Uani 1 1 d . . .
Mn2 Mn 0.62643(9) 0.11244(8) 0.24822(9) 0.01871(10) Uani 1 1 d . . .
C1 C 0.4097(5) 0.0143(5) 0.4009(5) 0.0221(11) Uani 1 1 d . . .
C2 C 0.3992(6) -0.0770(5) 0.4810(5) 0.0217(10) Uani 1 1 d . . .
C3 C 0.4012(5) -0.1755(5) 0.4359(4) 0.0388(11) Uani 1 1 d . . .
H3 H 0.4075 -0.1869 0.3536 0.047 Uiso 1 1 calc R . .
C4 C 0.3937(6) -0.2559(5) 0.5136(5) 0.0395(11) Uani 1 1 d . . .
H4 H 0.3922 -0.3219 0.4813 0.047 Uiso 1 1 calc R . .
C5 C 0.3878(5) -0.1513(5) 0.6769(4) 0.0365(10) Uani 1 1 d . . .
H5 H 0.3847 -0.1424 0.7604 0.044 Uiso 1 1 calc R . .
C6 C 0.3918(5) -0.0667(5) 0.6042(4) 0.0380(11) Uani 1 1 d . . .
H6 H 0.3894 -0.0016 0.6384 0.046 Uiso 1 1 calc R . .
C7 C -0.0912(5) 0.0141(5) 0.4038(5) 0.0212(10) Uani 1 1 d . . .
C8 C -0.0985(5) -0.0764(5) 0.4868(5) 0.0193(9) Uani 1 1 d . . .
C9 C 0.0188(4) -0.1343(5) 0.5329(4) 0.0290(9) Uani 1 1 d . . .
H9 H 0.1029 -0.1172 0.5132 0.035 Uiso 1 1 calc R . .
C10 C 0.0082(4) -0.2160(5) 0.6071(4) 0.0315(9) Uani 1 1 d . . .
H10 H 0.0865 -0.2547 0.6372 0.038 Uiso 1 1 calc R . .
C11 C -0.2181(4) -0.1867(5) 0.5997(5) 0.0368(11) Uani 1 1 d . . .
H11 H -0.2991 -0.2046 0.6247 0.044 Uiso 1 1 calc R . .
C12 C -0.2196(4) -0.1034(5) 0.5248(5) 0.0337(10) Uani 1 1 d . . .
H12 H -0.2996 -0.0654 0.4996 0.040 Uiso 1 1 calc R . .
C13 C 0.3441(5) 0.2091(6) 0.1015(5) 0.0234(11) Uani 1 1 d . . .
C14 C 0.3496(6) 0.3009(6) 0.0190(6) 0.0275(12) Uani 1 1 d . . .
C15 C 0.3366(6) 0.3992(5) 0.0643(4) 0.0380(11) Uani 1 1 d . . .
H15 H 0.3225 0.4089 0.1447 0.046 Uiso 1 1 calc R . .
C16 C 0.3450(5) 0.4821(5) -0.0120(4) 0.0366(10) Uani 1 1 d . . .
H16 H 0.3405 0.5475 0.0206 0.044 Uiso 1 1 calc R . .
C17 C 0.3691(5) 0.3775(5) -0.1720(4) 0.0352(10) Uani 1 1 d . . .
H17 H 0.3764 0.3689 -0.2546 0.042 Uiso 1 1 calc R . .
C18 C 0.3691(5) 0.2913(5) -0.0998(4) 0.0368(10) Uani 1 1 d . . .
H18 H 0.3823 0.2270 -0.1319 0.044 Uiso 1 1 calc R . .
C19 C 0.8417(5) 0.2102(5) 0.0972(5) 0.0235(11) Uani 1 1 d . . .
C20 C 0.8461(6) 0.2976(5) 0.0074(6) 0.0250(11) Uani 1 1 d . . .
C21 C 0.7352(4) 0.3587(5) -0.0295(4) 0.0308(9) Uani 1 1 d . . .
H21 H 0.6531 0.3449 -0.0040 0.037 Uiso 1 1 calc R . .
C22 C 0.7452(4) 0.4422(5) -0.1058(4) 0.0333(10) Uani 1 1 d . . .
H22 H 0.6674 0.4825 -0.1316 0.040 Uiso 1 1 calc R . .
C24 C 0.9684(5) 0.4044(5) -0.1100(5) 0.0368(11) Uani 1 1 d . . .
H24 H 1.0486 0.4175 -0.1390 0.044 Uiso 1 1 calc R . .
C25 C 0.9646(4) 0.3204(5) -0.0330(5) 0.0352(10) Uani 1 1 d . . .
H25 H 1.0424 0.2797 -0.0089 0.042 Uiso 1 1 calc R . .
N1 N 0.3884(5) -0.2450(5) 0.6325(5) 0.0305(11) Uani 1 1 d . . .
N2 N -0.1086(5) -0.2427(4) 0.6382(5) 0.0274(10) Uani 1 1 d . . .
N3 N 0.3593(5) 0.4733(5) -0.1302(5) 0.0276(10) Uani 1 1 d . . .
N4 N 0.8599(5) 0.4677(5) -0.1441(5) 0.0265(10) Uani 1 1 d . . .
O1 O 0.5140(4) 0.0194(4) 0.3541(4) 0.0293(9) Uani 1 1 d . . .
O2 O 0.3148(4) 0.0789(4) 0.3866(4) 0.0292(9) Uani 1 1 d . . .
O3 O 0.0170(4) 0.0261(4) 0.3669(5) 0.0329(10) Uani 1 1 d . . .
O4 O -0.1942(4) 0.0722(4) 0.3806(4) 0.0286(9) Uani 1 1 d . . .
O5 O 0.2380(5) 0.2051(5) 0.1448(5) 0.0372(11) Uani 1 1 d . . .
O6 O 0.4419(4) 0.1499(5) 0.1148(4) 0.0353(11) Uani 1 1 d . . .
O7 O 0.7324(4) 0.2067(4) 0.1385(5) 0.0296(9) Uani 1 1 d . . .
O8 O 0.9405(4) 0.1522(4) 0.1184(4) 0.0321(10) Uani 1 1 d . . .
O1W O 0.9546(15) 0.1024(8) -0.2435(9) 0.287(9) Uani 1 1 d . . .
O2W O 0.2529(8) -0.3908(8) 0.2518(6) 0.138(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mn1 O3 2.115(5) . ?
Mn1 O8 2.170(4) 1_455 ?
Mn1 O5 2.170(5) . ?
Mn1 O2 2.184(4) . ?
Mn1 N4 2.249(6) 2_645 ?
Mn1 N2 2.268(6) 2_556 ?
Mn2 O4 2.123(4) 1_655 ?
Mn2 O7 2.139(5) . ?
Mn2 O1 2.142(5) . ?
Mn2 O6 2.156(4) . ?
Mn2 N3 2.251(6) 2_645 ?
Mn2 N1 2.296(6) 2_656 ?
C1 O1 1.246(7) . ?
C1 O2 1.250(7) . ?
C1 C2 1.496(8) . ?
C2 C6 1.376(7) . ?
C2 C3 1.379(9) . ?
C3 C4 1.364(6) . ?
C3 H3 0.9300 . ?
C4 N1 1.323(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.317(9) . ?
C5 C6 1.368(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.231(6) . ?
C7 O4 1.256(7) . ?
C7 C8 1.503(8) . ?
C8 C12 1.392(7) . ?
C8 C9 1.393(7) . ?
C9 C10 1.359(6) . ?
C9 H9 0.9300 . ?
C10 N2 1.318(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.307(7) . ?
C11 C12 1.360(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O6 1.226(8) . ?
C13 O5 1.240(7) . ?
C13 C14 1.510(9) . ?
C14 C18 1.361(8) . ?
C14 C15 1.390(9) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9300 . ?
C16 N3 1.338(7) . ?
C16 H16 0.9300 . ?
C17 N3 1.342(8) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O8 1.223(7) . ?
C19 O7 1.257(7) . ?
C19 C20 1.514(9) . ?
C20 C21 1.353(8) . ?
C20 C25 1.369(7) . ?
C21 C22 1.390(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.331(7) . ?
C22 H22 0.9300 . ?
C24 N4 1.348(7) . ?
C24 C25 1.389(6) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
N1 Mn2 2.296(6) 2_646 ?
N2 Mn1 2.268(6) 2_546 ?
N3 Mn2 2.251(6) 2_655 ?
N4 Mn1 2.249(6) 2_655 ?
O4 Mn2 2.123(4) 1_455 ?
O8 Mn1 2.170(4) 1_655 ?

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 Mn1 O8 94.38(18) . 1_455 ?
O3 Mn1 O5 176.9(3) . . ?
O8 Mn1 O5 86.96(19) 1_455 . ?
O3 Mn1 O2 88.41(18) . . ?
O8 Mn1 O2 176.7(3) 1_455 . ?
O5 Mn1 O2 90.17(18) . . ?
O3 Mn1 N4 88.3(2) . 2_645 ?
O8 Mn1 N4 88.9(2) 1_455 2_645 ?
O5 Mn1 N4 94.5(2) . 2_645 ?
O2 Mn1 N4 92.92(18) . 2_645 ?
O3 Mn1 N2 92.1(2) . 2_556 ?
O8 Mn1 N2 90.8(2) 1_455 2_556 ?
O5 Mn1 N2 85.1(2) . 2_556 ?
O2 Mn1 N2 87.34(18) . 2_556 ?
N4 Mn1 N2 179.5(3) 2_645 2_556 ?
O4 Mn2 O7 95.07(17) 1_655 . ?
O4 Mn2 O1 86.82(18) 1_655 . ?
O7 Mn2 O1 178.1(2) . . ?
O4 Mn2 O6 178.6(3) 1_655 . ?
O7 Mn2 O6 86.19(19) . . ?
O1 Mn2 O6 91.92(18) . . ?
O4 Mn2 N3 93.01(19) 1_655 2_645 ?
O7 Mn2 N3 92.6(2) . 2_645 ?
O1 Mn2 N3 87.4(2) . 2_645 ?
O6 Mn2 N3 86.3(2) . 2_645 ?
O4 Mn2 N1 87.24(19) 1_655 2_656 ?
O7 Mn2 N1 87.1(2) . 2_656 ?
O1 Mn2 N1 92.9(2) . 2_656 ?
O6 Mn2 N1 93.4(2) . 2_656 ?
N3 Mn2 N1 179.7(3) 2_645 2_656 ?
O1 C1 O2 125.3(6) . . ?
O1 C1 C2 116.5(5) . . ?
O2 C1 C2 118.1(5) . . ?
C6 C2 C3 116.8(6) . . ?
C6 C2 C1 121.5(6) . . ?
C3 C2 C1 121.6(5) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
N1 C4 C3 123.5(5) . . ?
N1 C4 H4 118.3 . . ?
C3 C4 H4 118.3 . . ?
N1 C5 C6 122.2(5) . . ?
N1 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C2 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C2 C6 H6 119.8 . . ?
O3 C7 O4 125.7(5) . . ?
O3 C7 C8 116.8(5) . . ?
O4 C7 C8 117.5(5) . . ?
C12 C8 C9 117.5(5) . . ?
C12 C8 C7 122.0(5) . . ?
C9 C8 C7 120.5(5) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 122.7(5) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C12 123.3(5) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 118.5(5) . . ?
C11 C12 H12 120.7 . . ?
C8 C12 H12 120.7 . . ?
O6 C13 O5 129.8(6) . . ?
O6 C13 C14 116.6(5) . . ?
O5 C13 C14 113.6(5) . . ?
C18 C14 C15 117.9(6) . . ?
C18 C14 C13 122.0(6) . . ?
C15 C14 C13 120.1(6) . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C16 C15 123.4(5) . . ?
N3 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
N3 C17 C18 123.9(5) . . ?
N3 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C14 C18 C17 119.5(5) . . ?
C14 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
O8 C19 O7 128.6(6) . . ?
O8 C19 C20 117.6(5) . . ?
O7 C19 C20 113.7(5) . . ?
C21 C20 C25 118.3(6) . . ?
C21 C20 C19 120.7(5) . . ?
C25 C20 C19 120.9(5) . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
N4 C22 C21 123.7(4) . . ?
N4 C22 H22 118.1 . . ?
C21 C22 H22 118.1 . . ?
N4 C24 C25 122.3(5) . . ?
N4 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C20 C25 C24 119.9(5) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C5 N1 C4 117.9(5) . . ?
C5 N1 Mn2 122.4(4) . 2_646 ?
C4 N1 Mn2 119.6(5) . 2_646 ?
C11 N2 C10 119.0(5) . . ?
C11 N2 Mn1 119.9(4) . 2_546 ?
C10 N2 Mn1 121.0(4) . 2_546 ?
C16 N3 C17 116.1(5) . . ?
C16 N3 Mn2 121.3(4) . 2_655 ?
C17 N3 Mn2 122.6(4) . 2_655 ?
C22 N4 C24 116.4(5) . . ?
C22 N4 Mn1 122.1(4) . 2_655 ?
C24 N4 Mn1 121.5(4) . 2_655 ?
C1 O1 Mn2 145.1(4) . . ?
C1 O2 Mn1 137.9(4) . . ?
C7 O3 Mn1 146.9(4) . . ?
C7 O4 Mn2 145.4(4) . 1_455 ?
C13 O5 Mn1 143.9(5) . . ?
C13 O6 Mn2 140.1(5) . . ?
C19 O7 Mn2 141.4(4) . . ?
C19 O8 Mn1 144.4(5) . 1_655 ?

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 C1 C2 C6 119.8(6) . . . . ?
O2 C1 C2 C6 -59.9(7) . . . . ?
O1 C1 C2 C3 -58.0(7) . . . . ?
O2 C1 C2 C3 122.4(6) . . . . ?
C6 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C3 C4 178.9(5) . . . . ?
C2 C3 C4 N1 -2.0(8) . . . . ?
N1 C5 C6 C2 -1.3(8) . . . . ?
C3 C2 C6 C5 0.5(8) . . . . ?
C1 C2 C6 C5 -177.3(5) . . . . ?
O3 C7 C8 C12 -173.8(6) . . . . ?
O4 C7 C8 C12 7.9(8) . . . . ?
O3 C7 C8 C9 8.8(8) . . . . ?
O4 C7 C8 C9 -169.5(5) . . . . ?
C12 C8 C9 C10 2.9(8) . . . . ?
C7 C8 C9 C10 -179.6(5) . . . . ?
C8 C9 C10 N2 -0.5(8) . . . . ?
N2 C11 C12 C8 0.2(8) . . . . ?
C9 C8 C12 C11 -2.8(8) . . . . ?
C7 C8 C12 C11 179.8(5) . . . . ?
O6 C13 C14 C18 54.2(8) . . . . ?
O5 C13 C14 C18 -125.1(6) . . . . ?
O6 C13 C14 C15 -124.8(7) . . . . ?
O5 C13 C14 C15 55.9(7) . . . . ?
C18 C14 C15 C16 -0.5(8) . . . . ?
C13 C14 C15 C16 178.6(5) . . . . ?
C14 C15 C16 N3 2.9(8) . . . . ?
C15 C14 C18 C17 -2.9(8) . . . . ?
C13 C14 C18 C17 178.1(5) . . . . ?
N3 C17 C18 C14 4.3(8) . . . . ?
O8 C19 C20 C21 173.6(6) . . . . ?
O7 C19 C20 C21 -5.0(9) . . . . ?
O8 C19 C20 C25 -10.1(9) . . . . ?
O7 C19 C20 C25 171.2(6) . . . . ?
C25 C20 C21 C22 -0.4(8) . . . . ?
C19 C20 C21 C22 176.0(5) . . . . ?
C20 C21 C22 N4 -1.3(8) . . . . ?
C21 C20 C25 C24 -0.1(9) . . . . ?
C19 C20 C25 C24 -176.4(5) . . . . ?
N4 C24 C25 C20 2.3(9) . . . . ?
C6 C5 N1 C4 0.4(8) . . . . ?
C6 C5 N1 Mn2 -177.6(4) . . . 2_646 ?
C3 C4 N1 C5 1.3(9) . . . . ?
C3 C4 N1 Mn2 179.3(4) . . . 2_646 ?
C12 C11 N2 C10 2.4(9) . . . . ?
C12 C11 N2 Mn1 -173.9(4) . . . 2_546 ?
C9 C10 N2 C11 -2.3(8) . . . . ?
C9 C10 N2 Mn1 174.1(4) . . . 2_546 ?
C15 C16 N3 C17 -1.8(8) . . . . ?
C15 C16 N3 Mn2 -179.6(4) . . . 2_655 ?
C18 C17 N3 C16 -1.9(8) . . . . ?
C18 C17 N3 Mn2 175.9(4) . . . 2_655 ?
C21 C22 N4 C24 3.3(8) . . . . ?
C21 C22 N4 Mn1 -174.4(4) . . . 2_655 ?
C25 C24 N4 C22 -3.7(9) . . . . ?
C25 C24 N4 Mn1 173.9(4) . . . 2_655 ?
O2 C1 O1 Mn2 6.0(11) . . . . ?
C2 C1 O1 Mn2 -173.7(5) . . . . ?
O4 Mn2 O1 C1 134.6(7) 1_655 . . . ?
O7 Mn2 O1 C1 -42(9) . . . . ?
O6 Mn2 O1 C1 -46.0(7) . . . . ?
N3 Mn2 O1 C1 -132.2(7) 2_645 . . . ?
N1 Mn2 O1 C1 47.6(7) 2_656 . . . ?
O1 C1 O2 Mn1 85.9(8) . . . . ?
C2 C1 O2 Mn1 -94.4(7) . . . . ?
O3 Mn1 O2 C1 94.0(6) . . . . ?
O8 Mn1 O2 C1 -118(4) 1_455 . . . ?
O5 Mn1 O2 C1 -88.8(6) . . . . ?
N4 Mn1 O2 C1 5.8(7) 2_645 . . . ?
N2 Mn1 O2 C1 -173.8(6) 2_556 . . . ?
O4 C7 O3 Mn1 -6.3(13) . . . . ?
C8 C7 O3 Mn1 175.5(6) . . . . ?
O8 Mn1 O3 C7 -28.7(9) 1_455 . . . ?
O5 Mn1 O3 C7 87(5) . . . . ?
O2 Mn1 O3 C7 149.6(9) . . . . ?
N4 Mn1 O3 C7 -117.5(9) 2_645 . . . ?
N2 Mn1 O3 C7 62.3(9) 2_556 . . . ?
O3 C7 O4 Mn2 81.1(9) . . . 1_455 ?
C8 C7 O4 Mn2 -100.7(7) . . . 1_455 ?
O6 C13 O5 Mn1 -4.8(13) . . . . ?
C14 C13 O5 Mn1 174.3(6) . . . . ?
O3 Mn1 O5 C13 107(5) . . . . ?
O8 Mn1 O5 C13 -137.4(8) 1_455 . . . ?
O2 Mn1 O5 C13 44.2(8) . . . . ?
N4 Mn1 O5 C13 -48.7(8) 2_645 . . . ?
N2 Mn1 O5 C13 131.5(8) 2_556 . . . ?
O5 C13 O6 Mn2 -79.3(10) . . . . ?
C14 C13 O6 Mn2 101.5(7) . . . . ?
O4 Mn2 O6 C13 108(11) 1_655 . . . ?
O7 Mn2 O6 C13 -97.9(7) . . . . ?
O1 Mn2 O6 C13 81.9(7) . . . . ?
N3 Mn2 O6 C13 169.2(7) 2_645 . . . ?
N1 Mn2 O6 C13 -11.0(8) 2_656 . . . ?
O8 C19 O7 Mn2 -5.7(12) . . . . ?
C20 C19 O7 Mn2 172.8(5) . . . . ?
O4 Mn2 O7 C19 39.8(7) 1_655 . . . ?
O1 Mn2 O7 C19 -143(9) . . . . ?
O6 Mn2 O7 C19 -139.6(7) . . . . ?
N3 Mn2 O7 C19 -53.4(7) 2_645 . . . ?
N1 Mn2 O7 C19 126.8(7) 2_656 . . . ?
O7 C19 O8 Mn1 -78.1(10) . . . 1_655 ?
C20 C19 O8 Mn1 103.5(8) . . . 1_655 ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.125
_database_code_depnum_ccdc_archive 'CCDC 979126'
data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm


#===================================================



data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H10 Mg N2 O5'
_chemical_formula_sum            'C12 H10 Mg N2 O5'
_chemical_formula_weight         286.53

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           monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   9.8460(12)
_cell_length_b                   12.8415(13)
_cell_length_c                   10.9975(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.390(12)
_cell_angle_gamma                90.00
_cell_volume                     1371.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3273
_cell_measurement_theta_min      3.0194
_cell_measurement_theta_max      29.2471

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_T_max  0.9665
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9932
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         29.31
_reflns_number_total             5750
_reflns_number_gt                4133
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.0818P)²+1.6678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_number_reflns         5750
_refine_ls_number_parameters     362
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1697
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.158
_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 1.1241(2) 0.4421(2) -0.24790(19) 0.0164(3) Uani 1 1 d . . .
Mg2 Mg 1.6276(2) 0.4427(2) -0.25096(19) 0.0170(3) Uani 1 1 d . . .
C1 C 0.9035(6) 0.3458(5) -0.1023(5) 0.0198(12) Uani 1 1 d . . .
C2 C 0.8980(6) 0.2553(5) -0.0161(5) 0.0207(12) Uani 1 1 d . . .
C3 C 0.7761(5) 0.2253(4) 0.0202(4) 0.0292(10) Uani 1 1 d . . .
H3 H 0.6949 0.2614 -0.0071 0.035 Uiso 1 1 calc R . .
C4 C 0.7771(5) 0.1413(4) 0.0974(4) 0.0292(11) Uani 1 1 d . . .
H4 H 0.6942 0.1213 0.1206 0.035 Uiso 1 1 calc R . .
C5 C 1.0066(5) 0.1176(4) 0.1077(4) 0.0270(10) Uani 1 1 d . . .
H5 H 1.0862 0.0805 0.1376 0.032 Uiso 1 1 calc R . .
C6 C 1.0164(4) 0.2008(4) 0.0323(4) 0.0257(10) Uani 1 1 d . . .
H6 H 1.1014 0.2207 0.0135 0.031 Uiso 1 1 calc R . .
C7 C 1.4028(6) 0.3458(5) -0.1084(5) 0.0220(13) Uani 1 1 d . . .
C8 C 1.3945(6) 0.2527(5) -0.0253(6) 0.0258(14) Uani 1 1 d . . .
C9 C 1.3922(6) 0.1526(5) -0.0690(5) 0.0380(12) Uani 1 1 d . . .
H9 H 1.3949 0.1400 -0.1518 0.046 Uiso 1 1 calc R . .
C10 C 1.3858(6) 0.0712(4) 0.0107(5) 0.0365(12) Uani 1 1 d . . .
H10 H 1.3817 0.0040 -0.0211 0.044 Uiso 1 1 calc R . .
C11 C 1.3878(5) 0.1792(5) 0.1740(4) 0.0327(11) Uani 1 1 d . . .
H11 H 1.3869 0.1895 0.2575 0.039 Uiso 1 1 calc R . .
C12 C 1.3919(6) 0.2653(4) 0.0998(5) 0.0342(12) Uani 1 1 d . . .
H12 H 1.3930 0.3318 0.1334 0.041 Uiso 1 1 calc R . .
C13 C 1.3476(5) 0.5395(5) -0.3926(5) 0.0186(12) Uani 1 1 d . . .
C14 C 1.3542(5) 0.6313(4) -0.4770(5) 0.0191(12) Uani 1 1 d . . .
C15 C 1.3707(6) 0.6210(5) -0.5967(5) 0.0339(12) Uani 1 1 d . . .
H15 H 1.3810 0.5552 -0.6291 0.041 Uiso 1 1 calc R . .
C16 C 1.3723(5) 0.7078(4) -0.6702(4) 0.0327(11) Uani 1 1 d . . .
H16 H 1.3793 0.6977 -0.7527 0.039 Uiso 1 1 calc R . .
C17 C 1.3530(6) 0.8160(4) -0.5094(5) 0.0337(12) Uani 1 1 d . . .
H17 H 1.3506 0.8827 -0.4768 0.040 Uiso 1 1 calc R . .
C18 C 1.3448(6) 0.7324(5) -0.4332(5) 0.0359(12) Uani 1 1 d . . .
H18 H 1.3330 0.7433 -0.3520 0.043 Uiso 1 1 calc R . .
C19 C 1.1539(6) 0.0390(4) -0.6023(5) 0.0173(12) Uani 1 1 d . . .
C20 C 1.1485(6) 0.1280(4) -0.5112(5) 0.0199(12) Uani 1 1 d . . .
C21 C 1.0279(5) 0.1536(4) -0.4706(5) 0.0314(11) Uani 1 1 d . . .
H21 H 0.9486 0.1145 -0.4946 0.038 Uiso 1 1 calc R . .
C22 C 1.0266(5) 0.2382(5) -0.3938(5) 0.0340(12) Uani 1 1 d . . .
H22 H 0.9451 0.2530 -0.3648 0.041 Uiso 1 1 calc R . .
C23 C 1.2528(5) 0.2715(4) -0.3947(4) 0.0284(10) Uani 1 1 d . . .
H23 H 1.3322 0.3093 -0.3664 0.034 Uiso 1 1 calc R . .
C24 C 1.2622(4) 0.1880(4) -0.4725(4) 0.0277(10) Uani 1 1 d . . .
H24 H 1.3453 0.1727 -0.4983 0.033 Uiso 1 1 calc R . .
N1 N 0.8883(5) 0.0869(4) 0.1407(4) 0.0234(11) Uani 1 1 d . . .
N2 N 1.3851(5) 0.0828(4) 0.1321(5) 0.0275(12) Uani 1 1 d . . .
N3 N 1.3643(5) 0.8057(4) -0.6300(5) 0.0248(11) Uani 1 1 d . . .
N4 N 1.1353(5) 0.3006(4) -0.3581(4) 0.0222(11) Uani 1 1 d . . .
O1 O 0.7961(4) 0.3986(4) -0.1318(4) 0.0285(10) Uani 1 1 d . . .
O2 O 1.0154(4) 0.3621(4) -0.1348(4) 0.0273(10) Uani 1 1 d . . .
O3 O 1.3033(4) 0.4059(4) -0.1276(4) 0.0292(10) Uani 1 1 d . . .
O4 O 1.5138(4) 0.3540(4) -0.1461(4) 0.0271(10) Uani 1 1 d . . .
O5 O 1.4532(4) 0.4871(4) -0.3678(4) 0.0289(10) Uani 1 1 d . . .
O6 O 1.2352(4) 0.5254(4) -0.3571(4) 0.0275(10) Uani 1 1 d . . .
O7 O 1.2662(4) 0.0295(4) -0.6421(4) 0.0241(9) Uani 1 1 d . . .
O8 O 1.0494(4) -0.0137(4) -0.6305(3) 0.0242(9) Uani 1 1 d . . .
O1W O 1.0365(17) -0.0672(8) -0.2565(8) 0.261(8) Uani 1 1 d . . .
O2W O 1.2494(8) -0.0574(8) -0.2504(7) 0.131(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O2 2.044(4) . ?
Mg1 O6 2.052(5) . ?
Mg1 O8 2.070(4) 2_754 ?
Mg1 O3 2.078(5) . ?
Mg1 N4 2.196(6) . ?
Mg1 N1 2.217(6) 2_755 ?
Mg2 O1 2.021(5) 1_655 ?
Mg2 O7 2.031(4) 2_854 ?
Mg2 O5 2.050(5) . ?
Mg2 O4 2.075(5) . ?
Mg2 N3 2.202(6) 2_844 ?
Mg2 N2 2.239(6) 2_855 ?
C1 O2 1.230(6) . ?
C1 O1 1.253(7) . ?
C1 C2 1.507(9) . ?
C2 C3 1.380(7) . ?
C2 C6 1.389(7) . ?
C3 C4 1.372(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.321(7) . ?
C4 H4 0.9300 . ?
C5 N1 1.334(6) . ?
C5 C6 1.366(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O4 1.235(7) . ?
C7 O3 1.238(7) . ?
C7 C8 1.515(9) . ?
C8 C9 1.371(9) . ?
C8 C12 1.390(7) . ?
C9 C10 1.372(7) . ?
C9 H9 0.9300 . ?
C10 N2 1.344(7) . ?
C10 H10 0.9300 . ?
C11 N2 1.319(8) . ?
C11 C12 1.379(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O5 1.231(7) . ?
C13 O6 1.246(6) . ?
C13 C14 1.508(8) . ?
C14 C15 1.358(7) . ?
C14 C18 1.394(8) . ?
C15 C16 1.378(7) . ?
C15 H15 0.9300 . ?
C16 N3 1.340(8) . ?
C16 H16 0.9300 . ?
C17 N3 1.356(7) . ?
C17 C18 1.371(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O8 1.228(6) . ?
C19 O7 1.259(6) . ?
C19 C20 1.526(8) . ?
C20 C24 1.368(7) . ?
C20 C21 1.375(7) . ?
C21 C22 1.377(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.344(7) . ?
C22 H22 0.9300 . ?
C23 N4 1.339(6) . ?
C23 C24 1.384(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N1 Mg1 2.217(6) 2_745 ?
N2 Mg2 2.239(6) 2_845 ?
N3 Mg2 2.202(6) 2_854 ?
O1 Mg2 2.021(5) 1_455 ?
O7 Mg2 2.031(4) 2_844 ?
O8 Mg1 2.070(4) 2_744 ?

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
O2 Mg1 O6 178.3(3) . . ?
O2 Mg1 O8 94.14(17) . 2_754 ?
O6 Mg1 O8 86.63(18) . 2_754 ?
O2 Mg1 O3 88.56(18) . . ?
O6 Mg1 O3 90.62(18) . . ?
O8 Mg1 O3 176.7(3) 2_754 . ?
O2 Mg1 N4 89.9(2) . . ?
O6 Mg1 N4 91.7(2) . . ?
O8 Mg1 N4 88.9(2) 2_754 . ?
O3 Mg1 N4 93.0(2) . . ?
O2 Mg1 N1 91.0(2) . 2_755 ?
O6 Mg1 N1 87.4(2) . 2_755 ?
O8 Mg1 N1 90.1(2) 2_754 2_755 ?
O3 Mg1 N1 87.9(2) . 2_755 ?
N4 Mg1 N1 178.7(3) . 2_755 ?
O1 Mg2 O7 94.79(18) 1_655 2_854 ?
O1 Mg2 O5 178.3(2) 1_655 . ?
O7 Mg2 O5 86.68(18) 2_854 . ?
O1 Mg2 O4 86.93(18) 1_655 . ?
O7 Mg2 O4 178.2(2) 2_854 . ?
O5 Mg2 O4 91.61(18) . . ?
O1 Mg2 N3 93.2(2) 1_655 2_844 ?
O7 Mg2 N3 91.3(2) 2_854 2_844 ?
O5 Mg2 N3 87.6(2) . 2_844 ?
O4 Mg2 N3 88.1(2) . 2_844 ?
O1 Mg2 N2 88.0(2) 1_655 2_855 ?
O7 Mg2 N2 88.8(2) 2_854 2_855 ?
O5 Mg2 N2 91.2(2) . 2_855 ?
O4 Mg2 N2 91.7(2) . 2_855 ?
N3 Mg2 N2 178.8(3) 2_844 2_855 ?
O2 C1 O1 126.2(6) . . ?
O2 C1 C2 116.1(5) . . ?
O1 C1 C2 117.6(5) . . ?
C3 C2 C6 117.7(5) . . ?
C3 C2 C1 121.3(5) . . ?
C6 C2 C1 121.0(5) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
N1 C4 C3 124.1(4) . . ?
N1 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
N1 C5 C6 123.2(4) . . ?
N1 C5 H5 118.4 . . ?
C6 C5 H5 118.4 . . ?
C5 C6 C2 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C2 C6 H6 120.4 . . ?
O4 C7 O3 127.5(6) . . ?
O4 C7 C8 114.1(6) . . ?
O3 C7 C8 118.4(5) . . ?
C9 C8 C12 117.0(6) . . ?
C9 C8 C7 121.9(5) . . ?
C12 C8 C7 121.1(6) . . ?
C8 C9 C10 119.4(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 124.0(5) . . ?
N2 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C12 123.2(5) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C8 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
C8 C12 H12 120.0 . . ?
O5 C13 O6 127.8(6) . . ?
O5 C13 C14 116.4(5) . . ?
O6 C13 C14 115.9(5) . . ?
C15 C14 C18 116.8(5) . . ?
C15 C14 C13 123.0(5) . . ?
C18 C14 C13 120.2(5) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N3 C16 C15 123.9(4) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
N3 C17 C18 122.9(5) . . ?
N3 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C14 120.3(5) . . ?
C17 C18 H18 119.8 . . ?
C14 C18 H18 119.8 . . ?
O8 C19 O7 127.3(5) . . ?
O8 C19 C20 117.4(4) . . ?
O7 C19 C20 115.3(5) . . ?
C24 C20 C21 118.0(5) . . ?
C24 C20 C19 120.8(5) . . ?
C21 C20 C19 121.1(5) . . ?
C20 C21 C22 118.9(5) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N4 C22 C21 124.3(4) . . ?
N4 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
N4 C23 C24 123.4(4) . . ?
N4 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C20 C24 C23 119.6(4) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C4 N1 C5 117.1(4) . . ?
C4 N1 Mg1 121.4(4) . 2_745 ?
C5 N1 Mg1 121.2(4) . 2_745 ?
C11 N2 C10 116.6(5) . . ?
C11 N2 Mg2 123.4(4) . 2_845 ?
C10 N2 Mg2 120.0(4) . 2_845 ?
C16 N3 C17 115.7(5) . . ?
C16 N3 Mg2 123.0(4) . 2_854 ?
C17 N3 Mg2 121.4(4) . 2_854 ?
C23 N4 C22 115.5(5) . . ?
C23 N4 Mg1 121.4(4) . . ?
C22 N4 Mg1 123.1(3) . . ?
C1 O1 Mg2 152.7(4) . 1_455 ?
C1 O2 Mg1 147.6(4) . . ?
C7 O3 Mg1 144.5(4) . . ?
C7 O4 Mg2 145.2(4) . . ?
C13 O5 Mg2 151.8(4) . . ?
C13 O6 Mg1 147.6(4) . . ?
C19 O7 Mg2 144.9(4) . 2_844 ?
C19 O8 Mg1 152.0(4) . 2_744 ?

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
O2 C1 C2 C3 -175.7(6) . . . . ?
O1 C1 C2 C3 6.0(8) . . . . ?
O2 C1 C2 C6 5.9(8) . . . . ?
O1 C1 C2 C6 -172.4(5) . . . . ?
C6 C2 C3 C4 -2.6(8) . . . . ?
C1 C2 C3 C4 179.0(5) . . . . ?
C2 C3 C4 N1 0.6(8) . . . . ?
N1 C5 C6 C2 -1.8(8) . . . . ?
C3 C2 C6 C5 3.2(8) . . . . ?
C1 C2 C6 C5 -178.4(5) . . . . ?
O4 C7 C8 C9 -68.2(8) . . . . ?
O3 C7 C8 C9 114.2(7) . . . . ?
O4 C7 C8 C12 110.4(7) . . . . ?
O3 C7 C8 C12 -67.3(8) . . . . ?
C12 C8 C9 C10 0.8(9) . . . . ?
C7 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 N2 -1.8(9) . . . . ?
N2 C11 C12 C8 -0.5(8) . . . . ?
C9 C8 C12 C11 0.3(9) . . . . ?
C7 C8 C12 C11 -178.4(5) . . . . ?
O5 C13 C14 C15 65.7(7) . . . . ?
O6 C13 C14 C15 -113.8(6) . . . . ?
O5 C13 C14 C18 -113.6(6) . . . . ?
O6 C13 C14 C18 66.9(7) . . . . ?
C18 C14 C15 C16 -2.5(8) . . . . ?
C13 C14 C15 C16 178.2(5) . . . . ?
C14 C15 C16 N3 3.1(8) . . . . ?
N3 C17 C18 C14 2.9(8) . . . . ?
C15 C14 C18 C17 -0.3(8) . . . . ?
C13 C14 C18 C17 179.0(5) . . . . ?
O8 C19 C20 C24 177.9(5) . . . . ?
O7 C19 C20 C24 -3.4(8) . . . . ?
O8 C19 C20 C21 -5.4(8) . . . . ?
O7 C19 C20 C21 173.2(5) . . . . ?
C24 C20 C21 C22 0.3(8) . . . . ?
C19 C20 C21 C22 -176.4(5) . . . . ?
C20 C21 C22 N4 2.2(9) . . . . ?
C21 C20 C24 C23 0.0(8) . . . . ?
C19 C20 C24 C23 176.8(5) . . . . ?
N4 C23 C24 C20 -2.9(8) . . . . ?
C3 C4 N1 C5 0.9(8) . . . . ?
C3 C4 N1 Mg1 -173.1(4) . . . 2_745 ?
C6 C5 N1 C4 -0.3(8) . . . . ?
C6 C5 N1 Mg1 173.8(4) . . . 2_745 ?
C12 C11 N2 C10 -0.4(8) . . . . ?
C12 C11 N2 Mg2 -178.2(4) . . . 2_845 ?
C9 C10 N2 C11 1.5(9) . . . . ?
C9 C10 N2 Mg2 179.4(4) . . . 2_845 ?
C15 C16 N3 C17 -0.6(8) . . . . ?
C15 C16 N3 Mg2 178.4(4) . . . 2_854 ?
C18 C17 N3 C16 -2.4(8) . . . . ?
C18 C17 N3 Mg2 178.6(4) . . . 2_854 ?
C24 C23 N4 C22 5.1(8) . . . . ?
C24 C23 N4 Mg1 -174.5(4) . . . . ?
C21 C22 N4 C23 -4.8(8) . . . . ?
C21 C22 N4 Mg1 174.8(4) . . . . ?
O2 Mg1 N4 C23 -135.3(4) . . . . ?
O6 Mg1 N4 C23 43.9(4) . . . . ?
O8 Mg1 N4 C23 130.5(4) 2_754 . . . ?
O3 Mg1 N4 C23 -46.8(4) . . . . ?
N1 Mg1 N4 C23 88(11) 2_755 . . . ?
O2 Mg1 N4 C22 45.1(5) . . . . ?
O6 Mg1 N4 C22 -135.7(5) . . . . ?
O8 Mg1 N4 C22 -49.1(5) 2_754 . . . ?
O3 Mg1 N4 C22 133.6(5) . . . . ?
N1 Mg1 N4 C22 -91(11) 2_755 . . . ?
O2 C1 O1 Mg2 77.3(11) . . . 1_455 ?
C2 C1 O1 Mg2 -104.6(8) . . . 1_455 ?
O1 C1 O2 Mg1 -11.0(13) . . . . ?
C2 C1 O2 Mg1 170.8(6) . . . . ?
O6 Mg1 O2 C1 99(8) . . . . ?
O8 Mg1 O2 C1 -17.2(9) 2_754 . . . ?
O3 Mg1 O2 C1 160.9(9) . . . . ?
N4 Mg1 O2 C1 -106.1(9) . . . . ?
N1 Mg1 O2 C1 73.0(9) 2_755 . . . ?
O4 C7 O3 Mg1 87.2(9) . . . . ?
C8 C7 O3 Mg1 -95.5(7) . . . . ?
O2 Mg1 O3 C7 98.1(7) . . . . ?
O6 Mg1 O3 C7 -83.5(7) . . . . ?
O8 Mg1 O3 C7 -117(4) 2_754 . . . ?
N4 Mg1 O3 C7 8.2(7) . . . . ?
N1 Mg1 O3 C7 -170.8(7) 2_755 . . . ?
O3 C7 O4 Mg2 -1.2(12) . . . . ?
C8 C7 O4 Mg2 -178.6(5) . . . . ?
O1 Mg2 O4 C7 147.4(8) 1_655 . . . ?
O7 Mg2 O4 C7 -49(9) 2_854 . . . ?
O5 Mg2 O4 C7 -31.7(8) . . . . ?
N3 Mg2 O4 C7 -119.2(8) 2_844 . . . ?
N2 Mg2 O4 C7 59.5(8) 2_855 . . . ?
O6 C13 O5 Mg2 -77.5(11) . . . . ?
C14 C13 O5 Mg2 103.1(8) . . . . ?
O1 Mg2 O5 C13 46(11) 1_655 . . . ?
O7 Mg2 O5 C13 -104.6(9) 2_854 . . . ?
O4 Mg2 O5 C13 75.9(9) . . . . ?
N3 Mg2 O5 C13 164.0(9) 2_844 . . . ?
N2 Mg2 O5 C13 -15.8(9) 2_855 . . . ?
O5 C13 O6 Mg1 5.5(12) . . . . ?
C14 C13 O6 Mg1 -175.1(5) . . . . ?
O2 Mg1 O6 C13 87(9) . . . . ?
O8 Mg1 O6 C13 -156.3(8) 2_754 . . . ?
O3 Mg1 O6 C13 25.5(8) . . . . ?
N4 Mg1 O6 C13 -67.5(8) . . . . ?
N1 Mg1 O6 C13 113.4(8) 2_755 . . . ?
O8 C19 O7 Mg2 -5.0(11) . . . 2_844 ?
C20 C19 O7 Mg2 176.5(5) . . . 2_844 ?
O7 C19 O8 Mg1 -73.3(11) . . . 2_744 ?
C20 C19 O8 Mg1 105.2(8) . . . 2_744 ?

_diffrn_measured_fraction_theta_max 0.844
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 979127'
data_added_by_encifer
#=============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Jian-Fang Ma'
_publ_contact_author_address     
;
Department of Chemistry
Northeast Normal University
Changchun 130024
P.R.China
;
_publ_contact_author_email       majf247@yahoo.com
_publ_contact_author_fax         +86-431-85098620
_publ_contact_author_phone       +86-431-85098620
_publ_requested_journal          CrystEngComm


#===================================================



data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H24 Mg N2 O8'
_chemical_formula_sum            'C16 H24 Mg N2 O8'
_chemical_formula_weight         396.68

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                   7.699(3)
_cell_length_b                   7.897(3)
_cell_length_c                   9.378(3)
_cell_angle_alpha                84.34(3)
_cell_angle_beta                 72.67(3)
_cell_angle_gamma                64.01(4)
_cell_volume                     488.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1361
_cell_measurement_theta_min      2.8659
_cell_measurement_theta_max      29.1926

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9682
_exptl_absorpt_correction_T_max  0.9708
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4080
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         29.26
_reflns_number_total             2257
_reflns_number_gt                1444
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(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)+(0.1014P)²+0.1615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2257
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2124
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.0000 0.0000 0.0000 0.0513(4) Uani 1 2 d S . .
C1 C 0.3586(4) -0.2172(4) -0.2567(3) 0.0527(7) Uani 1 1 d . . .
C2 C 0.5478(4) -0.2184(4) -0.3666(3) 0.0500(7) Uani 1 1 d . . .
C3 C 0.6534(4) -0.3439(4) -0.4870(3) 0.0663(9) Uani 1 1 d . . .
H3 H 0.6148 -0.4362 -0.5004 0.080 Uiso 1 1 calc R . .
C4 C 0.8181(5) -0.3296(5) -0.5875(3) 0.0742(10) Uani 1 1 d . . .
H4 H 0.8890 -0.4149 -0.6688 0.089 Uiso 1 1 calc R . .
C5 C 0.7815(5) -0.0877(5) -0.4572(3) 0.0705(9) Uani 1 1 d . . .
H5 H 0.8268 -0.0002 -0.4444 0.085 Uiso 1 1 calc R . .
C6 C 0.6145(4) -0.0892(4) -0.3517(3) 0.0578(7) Uani 1 1 d . . .
H6 H 0.5477 -0.0030 -0.2709 0.069 Uiso 1 1 calc R . .
C7 C 0.3136(5) -0.2976(5) 0.1533(4) 0.0772(10) Uani 1 1 d . . .
H7A H 0.3332 -0.3341 0.2501 0.116 Uiso 1 1 calc R . .
H7B H 0.4188 -0.2643 0.0943 0.116 Uiso 1 1 calc R . .
H7C H 0.3172 -0.4008 0.1044 0.116 Uiso 1 1 calc R . .
C8 C 0.1871(5) 0.2692(5) 0.0366(4) 0.0728(9) Uani 1 1 d . . .
H8A H 0.1441 0.3965 0.0690 0.109 Uiso 1 1 calc R . .
H8B H 0.2678 0.2494 -0.0658 0.109 Uiso 1 1 calc R . .
H8C H 0.2654 0.1836 0.0978 0.109 Uiso 1 1 calc R . .
N1 N 0.8811(4) -0.2039(4) -0.5758(3) 0.0702(8) Uani 1 1 d . . .
O1 O 0.2725(3) -0.0939(3) -0.1527(2) 0.0564(6) Uani 1 1 d . . .
O2 O 0.3024(4) -0.3329(3) -0.2775(3) 0.0847(9) Uani 1 1 d . . .
O3 O 0.1270(3) -0.1427(3) 0.1692(2) 0.0722(7) Uani 1 1 d . . .
H3A H 0.044(7) -0.172(6) 0.247(6) 0.124(16) Uiso 1 1 d . . .
O4 O 0.0204(3) 0.2377(3) 0.0494(3) 0.0788(8) Uani 1 1 d . . .
H4A H -0.071(6) 0.286(5) 0.136(5) 0.100(13) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.0148(19) . ?
Mg1 O1 2.0148(19) 2 ?
Mg1 O4 2.058(2) . ?
Mg1 O4 2.058(2) 2 ?
Mg1 O3 2.086(2) . ?
Mg1 O3 2.086(2) 2 ?
C1 O2 1.221(3) . ?
C1 O1 1.255(3) . ?
C1 C2 1.510(3) . ?
C2 C6 1.362(4) . ?
C2 C3 1.373(4) . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.307(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.321(4) . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O3 1.397(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O4 1.381(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O3 H3A 0.90(5) . ?
O4 H4A 0.88(4) . ?

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 180.00(11) . 2 ?
O1 Mg1 O4 91.76(9) . . ?
O1 Mg1 O4 88.24(9) 2 . ?
O1 Mg1 O4 88.24(9) . 2 ?
O1 Mg1 O4 91.76(9) 2 2 ?
O4 Mg1 O4 180.00(14) . 2 ?
O1 Mg1 O3 91.67(9) . . ?
O1 Mg1 O3 88.33(9) 2 . ?
O4 Mg1 O3 90.65(11) . . ?
O4 Mg1 O3 89.35(11) 2 . ?
O1 Mg1 O3 88.33(9) . 2 ?
O1 Mg1 O3 91.67(9) 2 2 ?
O4 Mg1 O3 89.35(11) . 2 ?
O4 Mg1 O3 90.65(11) 2 2 ?
O3 Mg1 O3 180.00(15) . 2 ?
O2 C1 O1 126.3(2) . . ?
O2 C1 C2 117.8(2) . . ?
O1 C1 C2 115.9(3) . . ?
C6 C2 C3 118.0(2) . . ?
C6 C2 C1 120.5(2) . . ?
C3 C2 C1 121.5(3) . . ?
C2 C3 C4 118.3(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
N1 C4 C3 124.3(3) . . ?
N1 C4 H4 117.9 . . ?
C3 C4 H4 117.9 . . ?
N1 C5 C6 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C2 C6 C5 119.3(3) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O3 C7 H7A 109.5 . . ?
O3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 N1 C5 116.7(3) . . ?
C1 O1 Mg1 132.72(18) . . ?
C7 O3 Mg1 127.5(2) . . ?
C7 O3 H3A 103(3) . . ?
Mg1 O3 H3A 115(3) . . ?
C8 O4 Mg1 130.5(2) . . ?
C8 O4 H4A 110(3) . . ?
Mg1 O4 H4A 107(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C6 178.0(3) . . . . ?
O1 C1 C2 C6 -1.1(4) . . . . ?
O2 C1 C2 C3 0.5(5) . . . . ?
O1 C1 C2 C3 -178.6(3) . . . . ?
C6 C2 C3 C4 -1.3(5) . . . . ?
C1 C2 C3 C4 176.3(3) . . . . ?
C2 C3 C4 N1 0.0(5) . . . . ?
C3 C2 C6 C5 0.7(5) . . . . ?
C1 C2 C6 C5 -176.9(3) . . . . ?
N1 C5 C6 C2 1.2(5) . . . . ?
C3 C4 N1 C5 1.9(5) . . . . ?
C6 C5 N1 C4 -2.5(5) . . . . ?
O2 C1 O1 Mg1 -11.0(5) . . . . ?
C2 C1 O1 Mg1 168.05(18) . . . . ?
O1 Mg1 O1 C1 108(100) 2 . . . ?
O4 Mg1 O1 C1 -163.9(3) . . . . ?
O4 Mg1 O1 C1 16.1(3) 2 . . . ?
O3 Mg1 O1 C1 105.4(3) . . . . ?
O3 Mg1 O1 C1 -74.6(3) 2 . . . ?
O1 Mg1 O3 C7 -21.8(3) . . . . ?
O1 Mg1 O3 C7 158.2(3) 2 . . . ?
O4 Mg1 O3 C7 -113.6(3) . . . . ?
O4 Mg1 O3 C7 66.4(3) 2 . . . ?
O3 Mg1 O3 C7 -18(100) 2 . . . ?
O1 Mg1 O4 C8 -26.1(3) . . . . ?
O1 Mg1 O4 C8 153.9(3) 2 . . . ?
O4 Mg1 O4 C8 -142.5(3) 2 . . . ?
O3 Mg1 O4 C8 65.6(3) . . . . ?
O3 Mg1 O4 C8 -114.4(3) 2 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3A N1 0.90(5) 1.83(5) 2.722(3) 170(4) 1_456

_diffrn_measured_fraction_theta_max 0.848
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.052





#===================================================end
_database_code_depnum_ccdc_archive 'CCDC 979128'
