# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_twin4_a
_database_code_depnum_ccdc_archive 'CCDC 1470252'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H19 Mg N O10'
_chemical_formula_weight         313.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
H H 0.0000 0.0000
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
N N 0.0076 0.0040
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
O O 0.0132 0.0074
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'
Mg Mg 0.0585 0.0440
'XDISP Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   17.8204(16)
_cell_length_b                   9.9753(9)
_cell_length_c                   15.6487(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2781.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      31.07

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'TWINABS 2012/1 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            74713
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         31.110
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6902
_reflns_number_gt                6031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;
 Several crystals were tried and this was the best crystal. The diffraction
 pattern showed twinning. Using Cell_now three orientation matices were
 determined, the relationship between components 1 and 2 was determined to be
 180 degrees about real axis 0 1 0.5 and between components 1 and 3 was
 determined to be 180 degrees about reciprocal axis 0 1 0.5.  The data were
 integrated using the three matrices in SAINT, TWINABS was used to produce a
 merged HKLF4 and HKLF5 files. TWINABS indicated the twin faction to be
 64:19:17. The structure was solved using the HKLF4 file, however the HKLF4
 gave a better refinement then the HKLF5 file. 
 As the space group was Pna2(1) it was also refined as a invertion twin.
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were
 placed geometrically on the carbon atoms and refined using a riding model.
 All other hydrogen atoms were found in the difference map, on the disordered
 ethanol hydroxyl they were refinement using a riding model. All other
 hydrogen atoms were freely refined. All hydrogen atoms were then constrained
 and refined using a riding model. 

 Refined as a 2-component inversion twin.
;
_vrf_PLAT112_twin4_a             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.      b/2         97 %Fit  
RESPONSE: Spacegroup determination and SHEXLT does not indicate the presents
 of b/2. PLATON ADDSYM also indicated Pna2(1) is the correct spacegroup.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+0.8779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6902
_refine_ls_number_parameters     435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.89155(6) 0.32544(8) 0.14500(7) 0.0113(2) Uani 1 1 d . . . . .
O1W O 0.89989(13) 0.4477(2) 0.25394(14) 0.0155(4) Uani 1 1 d . . . . .
O2W O 0.96805(13) 0.4501(2) 0.08283(16) 0.0169(5) Uani 1 1 d . . . . .
O3W O 0.80480(14) 0.4513(2) 0.10541(17) 0.0243(6) Uani 1 1 d . . . . .
Mg2 Mg 0.61029(6) 0.32836(8) 0.64168(7) 0.0110(2) Uani 1 1 d . . . . .
O4W O 0.61207(13) 0.4523(2) 0.75031(14) 0.0152(4) Uani 1 1 d . . . . .
O5W O 0.68618(13) 0.4553(2) 0.58146(15) 0.0166(5) Uani 1 1 d . . . . .
O6W O 0.52496(13) 0.4427(2) 0.59081(15) 0.0160(5) Uani 1 1 d . . . . .
O1 O 0.81842(12) 0.20934(19) 0.21257(15) 0.0187(5) Uani 1 1 d . . . . .
O2 O 0.75883(12) 0.35323(18) 0.30015(13) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.76228(17) 0.2499(2) 0.25513(18) 0.0129(6) Uani 1 1 d . . . . .
C2 C 0.69243(16) 0.1626(3) 0.24721(19) 0.0133(5) Uani 1 1 d . . . . .
H2A H 0.6736 0.1655 0.1877 0.016 Uiso 1 1 calc R U . . .
H2B H 0.7052 0.0685 0.2611 0.016 Uiso 1 1 calc R U . . .
O3 O 0.60710(13) 0.2090(2) 0.53568(13) 0.0167(4) Uani 1 1 d . . . . .
O4 O 0.57347(12) 0.35482(18) 0.43319(13) 0.0155(4) Uani 1 1 d . . . . .
C3 C 0.60382(18) 0.2495(2) 0.45962(18) 0.0129(6) Uani 1 1 d . . . . .
C4 C 0.64233(16) 0.1588(3) 0.39512(17) 0.0128(5) Uani 1 1 d . . . . .
H4A H 0.6964 0.1524 0.4089 0.015 Uiso 1 1 calc R U . . .
H4B H 0.6206 0.0676 0.3986 0.015 Uiso 1 1 calc R U . . .
O5 O 0.47607(12) 0.30606(18) 0.17318(15) 0.0186(5) Uani 1 1 d . . . . .
O6 O 0.58678(12) 0.39565(18) 0.20346(14) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.53873(16) 0.3076(2) 0.21077(18) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.55538(16) 0.1920(2) 0.27208(18) 0.0124(5) Uani 1 1 d . . . . .
H6A H 0.5184 0.1913 0.3193 0.015 Uiso 1 1 calc R U . . .
H6B H 0.5521 0.1053 0.2415 0.015 Uiso 1 1 calc R U . . .
N1 N 0.63297(14) 0.2118(2) 0.30672(15) 0.0106(4) Uani 1 1 d . . . . .
H1N H 0.639(2) 0.301(4) 0.306(2) 0.015(8) Uiso 1 1 d . . . . .
O7 O 0.53871(12) 0.19422(18) 0.69850(15) 0.0183(5) Uani 1 1 d . . . . .
O8 O 0.42305(12) 0.11161(18) 0.71315(14) 0.0171(4) Uani 1 1 d . . . . .
C7 C 0.47171(16) 0.1982(2) 0.72570(18) 0.0131(5) Uani 1 1 d . . . . .
C8 C 0.45049(16) 0.3183(3) 0.78056(18) 0.0129(5) Uani 1 1 d . . . . .
H8A H 0.4831 0.3227 0.8317 0.015 Uiso 1 1 calc R U . . .
H8B H 0.4568 0.4023 0.7476 0.015 Uiso 1 1 calc R U . . .
O9 O 0.19727(12) 0.28767(19) 0.68736(14) 0.0157(4) Uani 1 1 d . . . . .
O10 O 0.24558(12) 0.1633(2) 0.79350(14) 0.0184(5) Uani 1 1 d . . . . .
C9 C 0.24719(17) 0.2585(2) 0.74132(18) 0.0122(5) Uani 1 1 d . . . . .
C10 C 0.31599(15) 0.3480(2) 0.74014(17) 0.0114(5) Uani 1 1 d . . . . .
H10A H 0.3400 0.3444 0.6831 0.014 Uiso 1 1 calc R U . . .
H10B H 0.3011 0.4420 0.7516 0.014 Uiso 1 1 calc R U . . .
O11 O 0.37208(12) 0.29129(19) 1.03755(13) 0.0148(4) Uani 1 1 d . . . . .
O12 O 0.41227(13) 0.15137(19) 0.93455(14) 0.0187(5) Uani 1 1 d . . . . .
C11 C 0.38190(18) 0.2569(2) 0.96056(17) 0.0130(6) Uani 1 1 d . . . . .
C12 C 0.35294(16) 0.3545(3) 0.89359(17) 0.0123(5) Uani 1 1 d . . . . .
H12A H 0.2981 0.3661 0.9001 0.015 Uiso 1 1 calc R U . . .
H12B H 0.3771 0.4430 0.9014 0.015 Uiso 1 1 calc R U . . .
N2 N 0.37010(13) 0.3017(2) 0.80682(15) 0.0106(4) Uani 1 1 d . . . . .
H2N H 0.367(2) 0.214(4) 0.811(3) 0.030(10) Uiso 1 1 d . . . . .
O1S O 0.83716(13) 0.4609(2) 0.57244(17) 0.0256(5) Uani 1 1 d . . . . .
H1SO H 0.872(3) 0.433(5) 0.611(4) 0.072(19) Uiso 1 1 d . . . . .
C1S C 0.8622(2) 0.4208(3) 0.4889(2) 0.0245(7) Uani 1 1 d . . . . .
H1S1 H 0.9089 0.4696 0.4746 0.029 Uiso 1 1 calc R U . . .
H1S2 H 0.8236 0.4459 0.4462 0.029 Uiso 1 1 calc R U . . .
C2S C 0.8766(3) 0.2718(4) 0.4833(3) 0.0404(10) Uani 1 1 d . . . . .
H2S1 H 0.9181 0.2478 0.5214 0.061 Uiso 1 1 calc R U . . .
H2S2 H 0.8896 0.2479 0.4244 0.061 Uiso 1 1 calc R U . . .
H2S3 H 0.8313 0.2229 0.5005 0.061 Uiso 1 1 calc R U . . .
O2S O 0.7186(2) 0.4365(4) -0.0367(2) 0.0268(8) Uani 0.65 1 d . . P A 1
H2S H 0.7299 0.3991 -0.0830 0.040 Uiso 0.65 1 calc R U P A 1
O2S' O 0.6655(4) 0.4564(7) 0.0578(4) 0.0263(15) Uani 0.35 1 d . . P A 2
H2S' H 0.6473 0.4056 0.0952 0.039 Uiso 0.35 1 calc R U P A 2
C3S C 0.6403(2) 0.4187(4) -0.0203(3) 0.0316(8) Uani 1 1 d . . . . .
H3SC H 0.6801 0.4365 -0.0629 0.038 Uiso 0.35 1 calc R U P A 2
H3SD H 0.5964 0.4748 -0.0355 0.038 Uiso 0.35 1 calc R U P A 2
H3SA H 0.6109 0.4714 -0.0622 0.038 Uiso 0.65 1 calc R U P A 1
H3SB H 0.6283 0.4528 0.0375 0.038 Uiso 0.65 1 calc R U P A 1
C4S C 0.6180(3) 0.2739(5) -0.0263(3) 0.0489(12) Uani 1 1 d . . . . .
H4S1 H 0.6534 0.2191 0.0066 0.073 Uiso 1 1 calc R U . . .
H4S2 H 0.6187 0.2455 -0.0862 0.073 Uiso 1 1 calc R U . . .
H4S3 H 0.5674 0.2623 -0.0031 0.073 Uiso 1 1 calc R U . . .
H1WA H 0.902(2) 0.526(4) 0.240(3) 0.025(10) Uiso 1 1 d . . . . .
H1WB H 0.858(3) 0.438(4) 0.275(3) 0.028(12) Uiso 1 1 d . . . . .
H2WA H 0.959(2) 0.439(4) 0.035(3) 0.020(10) Uiso 1 1 d . . . . .
H2WB H 0.964(2) 0.523(5) 0.091(3) 0.028(11) Uiso 1 1 d . . . . .
H3WA H 0.766(4) 0.448(5) 0.074(4) 0.069(18) Uiso 1 1 d . . . . .
H3WB H 0.810(3) 0.529(5) 0.106(3) 0.044(14) Uiso 1 1 d . . . . .
H4WA H 0.616(2) 0.529(4) 0.736(3) 0.025(10) Uiso 1 1 d . . . . .
H4WB H 0.648(3) 0.431(4) 0.774(3) 0.026(12) Uiso 1 1 d . . . . .
H5WA H 0.738(3) 0.456(4) 0.589(3) 0.030(11) Uiso 1 1 d . . . . .
H5WB H 0.6739(19) 0.532(4) 0.578(2) 0.013(8) Uiso 1 1 d . . . . .
H6WA H 0.521(2) 0.519(4) 0.601(2) 0.017(9) Uiso 1 1 d . . . . .
H6WB H 0.532(3) 0.438(5) 0.539(4) 0.050(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.039(2) . ?
Mg1 O5 2.045(2) 3 ?
Mg1 O11 2.075(2) 3_554 ?
Mg1 O3W 2.086(2) . ?
Mg1 O2W 2.086(2) . ?
Mg1 O1W 2.102(2) . ?
Mg1 H1WB 2.40(4) . ?
Mg1 H2WA 2.39(4) . ?
O1W H1WA 0.81(4) . ?
O1W H1WB 0.82(5) . ?
O2W H2WA 0.78(4) . ?
O2W H2WB 0.74(5) . ?
O3W H3WA 0.84(7) . ?
O3W H3WB 0.78(5) . ?
Mg2 O3 2.043(2) . ?
Mg2 O7 2.051(2) . ?
Mg2 O6W 2.061(2) . ?
Mg2 O9 2.062(2) 3 ?
Mg2 O5W 2.078(2) . ?
Mg2 O4W 2.102(2) . ?
Mg2 H4WB 2.41(4) . ?
Mg2 H6WB 2.39(5) . ?
O4W H4WA 0.80(4) . ?
O4W H4WB 0.77(5) . ?
O5W H5WA 0.93(5) . ?
O5W H5WB 0.80(4) . ?
O6W H6WA 0.78(4) . ?
O6W H6WB 0.83(6) . ?
O1 C1 1.268(4) . ?
O2 C1 1.250(3) . ?
C1 C2 1.524(4) . ?
C2 N1 1.494(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C3 1.258(3) . ?
O4 C3 1.252(3) . ?
C3 C4 1.520(4) . ?
C4 N1 1.490(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C5 1.262(4) . ?
O5 Mg1 2.045(2) 3_455 ?
O6 C5 1.232(3) . ?
C5 C6 1.530(4) . ?
C6 N1 1.498(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 H1N 0.90(4) . ?
O7 C7 1.268(4) . ?
O8 C7 1.240(3) . ?
C7 C8 1.522(4) . ?
C8 N2 1.500(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O9 C9 1.260(4) . ?
O9 Mg2 2.062(2) 3_455 ?
O10 C9 1.253(3) . ?
C9 C10 1.517(4) . ?
C10 N2 1.494(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
O11 C11 1.265(3) . ?
O11 Mg1 2.075(2) 3_456 ?
O12 C11 1.252(3) . ?
C11 C12 1.520(4) . ?
C12 N2 1.488(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N2 H2N 0.88(4) . ?
O1S C1S 1.438(4) . ?
O1S H1SO 0.91(6) . ?
C1S C2S 1.511(5) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
O2S C3S 1.430(5) . ?
O2S H2S 0.8400 . ?
O2S' C3S 1.356(8) . ?
O2S' H2S' 0.8400 . ?
C3S C4S 1.501(5) . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 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
O1 Mg1 O5 89.69(10) . 3 ?
O1 Mg1 O11 89.69(9) . 3_554 ?
O5 Mg1 O11 86.44(9) 3 3_554 ?
O1 Mg1 O3W 91.27(10) . . ?
O5 Mg1 O3W 174.81(12) 3 . ?
O11 Mg1 O3W 88.46(10) 3_554 . ?
O1 Mg1 O2W 176.50(11) . . ?
O5 Mg1 O2W 90.11(10) 3 . ?
O11 Mg1 O2W 93.79(10) 3_554 . ?
O3W Mg1 O2W 89.24(10) . . ?
O1 Mg1 O1W 87.38(10) . . ?
O5 Mg1 O1W 98.36(10) 3 . ?
O11 Mg1 O1W 174.35(10) 3_554 . ?
O3W Mg1 O1W 86.78(10) . . ?
O2W Mg1 O1W 89.20(10) . . ?
O1 Mg1 H1WB 70.6(11) . . ?
O5 Mg1 H1WB 107.4(11) 3 . ?
O11 Mg1 H1WB 155.4(12) 3_554 . ?
O3W Mg1 H1WB 77.7(11) . . ?
O2W Mg1 H1WB 106.2(11) . . ?
O1W Mg1 H1WB 19.5(12) . . ?
O1 Mg1 H2WA 164.8(11) . . ?
O5 Mg1 H2WA 95.3(9) 3 . ?
O11 Mg1 H2WA 76.4(10) 3_554 . ?
O3W Mg1 H2WA 82.6(9) . . ?
O2W Mg1 H2WA 18.5(10) . . ?
O1W Mg1 H2WA 106.0(10) . . ?
H1WB Mg1 H2WA 121.0(15) . . ?
Mg1 O1W H1WA 110(3) . . ?
Mg1 O1W H1WB 102(3) . . ?
H1WA O1W H1WB 105(4) . . ?
Mg1 O2W H2WA 103(3) . . ?
Mg1 O2W H2WB 116(3) . . ?
H2WA O2W H2WB 107(4) . . ?
Mg1 O3W H3WA 139(4) . . ?
Mg1 O3W H3WB 121(4) . . ?
H3WA O3W H3WB 98(5) . . ?
O3 Mg2 O7 87.39(9) . . ?
O3 Mg2 O6W 89.34(10) . . ?
O7 Mg2 O6W 93.99(10) . . ?
O3 Mg2 O9 88.58(9) . 3 ?
O7 Mg2 O9 87.19(10) . 3 ?
O6W Mg2 O9 177.56(11) . 3 ?
O3 Mg2 O5W 90.29(10) . . ?
O7 Mg2 O5W 176.81(10) . . ?
O6W Mg2 O5W 88.16(10) . . ?
O9 Mg2 O5W 90.57(9) 3 . ?
O3 Mg2 O4W 179.19(11) . . ?
O7 Mg2 O4W 92.44(10) . . ?
O6W Mg2 O4W 89.88(10) . . ?
O9 Mg2 O4W 92.21(10) 3 . ?
O5W Mg2 O4W 89.91(9) . . ?
O3 Mg2 H4WB 162.9(12) . . ?
O7 Mg2 H4WB 94.3(10) . . ?
O6W Mg2 H4WB 107.5(11) . . ?
O9 Mg2 H4WB 74.5(11) 3 . ?
O5W Mg2 H4WB 87.2(11) . . ?
O4W Mg2 H4WB 17.9(11) . . ?
O3 Mg2 H6WB 72.7(13) . . ?
O7 Mg2 H6WB 103.2(12) . . ?
O6W Mg2 H6WB 19.6(13) . . ?
O9 Mg2 H6WB 157.9(14) 3 . ?
O5W Mg2 H6WB 78.2(12) . . ?
O4W Mg2 H6WB 106.5(13) . . ?
H4WB Mg2 H6WB 123.1(17) . . ?
Mg2 O4W H4WA 110(3) . . ?
Mg2 O4W H4WB 104(3) . . ?
H4WA O4W H4WB 109(4) . . ?
Mg2 O5W H5WA 127(2) . . ?
Mg2 O5W H5WB 116(3) . . ?
H5WA O5W H5WB 106(3) . . ?
Mg2 O6W H6WA 122(3) . . ?
Mg2 O6W H6WB 103(4) . . ?
H6WA O6W H6WB 106(4) . . ?
C1 O1 Mg1 126.54(17) . . ?
O2 C1 O1 126.7(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 114.8(2) . . ?
N1 C2 C1 110.0(2) . . ?
N1 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C3 O3 Mg2 125.58(17) . . ?
O4 C3 O3 127.0(3) . . ?
O4 C3 C4 118.4(2) . . ?
O3 C3 C4 114.6(2) . . ?
N1 C4 C3 110.8(2) . . ?
N1 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C5 O5 Mg1 139.46(18) . 3_455 ?
O6 C5 O5 125.5(3) . . ?
O6 C5 C6 117.5(3) . . ?
O5 C5 C6 117.0(2) . . ?
N1 C6 C5 107.8(2) . . ?
N1 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.5 . . ?
C4 N1 C2 112.5(2) . . ?
C4 N1 C6 113.1(2) . . ?
C2 N1 C6 112.7(2) . . ?
C4 N1 H1N 111(2) . . ?
C2 N1 H1N 104(2) . . ?
C6 N1 H1N 103(2) . . ?
C7 O7 Mg2 135.27(17) . . ?
O8 C7 O7 125.7(3) . . ?
O8 C7 C8 117.7(2) . . ?
O7 C7 C8 116.6(2) . . ?
N2 C8 C7 107.7(2) . . ?
N2 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
N2 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C9 O9 Mg2 129.28(18) . 3_455 ?
O10 C9 O9 126.5(3) . . ?
O10 C9 C10 118.2(3) . . ?
O9 C9 C10 115.2(2) . . ?
N2 C10 C9 109.3(2) . . ?
N2 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C11 O11 Mg1 126.64(18) . 3_456 ?
O12 C11 O11 126.7(3) . . ?
O12 C11 C12 117.5(2) . . ?
O11 C11 C12 115.8(2) . . ?
N2 C12 C11 109.4(2) . . ?
N2 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N2 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 N2 C10 113.3(2) . . ?
C12 N2 C8 114.0(2) . . ?
C10 N2 C8 113.0(2) . . ?
C12 N2 H2N 106(3) . . ?
C10 N2 H2N 109(3) . . ?
C8 N2 H2N 101(3) . . ?
C1S O1S H1SO 108(4) . . ?
O1S C1S C2S 112.3(3) . . ?
O1S C1S H1S1 109.2 . . ?
C2S C1S H1S1 109.2 . . ?
O1S C1S H1S2 109.2 . . ?
C2S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C3S O2S H2S 109.5 . . ?
C3S O2S' H2S' 109.5 . . ?
O2S' C3S C4S 114.3(5) . . ?
O2S C3S C4S 111.5(4) . . ?
O2S' C3S H3SC 108.7 . . ?
C4S C3S H3SC 108.7 . . ?
O2S' C3S H3SD 108.7 . . ?
C4S C3S H3SD 108.7 . . ?
H3SC C3S H3SD 107.6 . . ?
O2S C3S H3SA 109.3 . . ?
C4S C3S H3SA 109.3 . . ?
O2S C3S H3SB 109.3 . . ?
C4S C3S H3SB 109.3 . . ?
H3SA C3S H3SB 108.0 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?

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
C2 H2B O10 0.99 2.53 3.510(3) 172.9 2_654
C4 H4B O12 0.99 2.33 3.301(3) 166.6 2_654
C6 H6B O8 0.99 2.25 3.189(3) 157.3 2_654
N1 H1N O2 0.90(4) 2.21(4) 2.652(3) 110(3) .
N1 H1N O6 0.90(4) 2.07(4) 2.579(3) 114(3) .
C8 H8B O6 0.99 2.27 3.168(3) 150.7 2_665
C10 H10B O2 0.99 2.43 3.397(3) 166.1 2_665
C12 H12B O4 0.99 2.26 3.242(3) 173.8 2_665
N2 H2N O8 0.88(4) 2.10(4) 2.576(3) 114(4) .
N2 H2N O12 0.88(4) 2.19(4) 2.609(3) 109(3) .
O2S H2S O10 0.84 2.05 2.878(4) 169.0 3_554
O2S' H2S' O6 0.84 2.01 2.744(7) 145.5 .
O6W H6WA O5 0.78(4) 2.08(4) 2.818(3) 158(4) 2_665
O6W H6WA O6 0.78(4) 2.64(4) 3.110(3) 121(3) 2_665
O1W H1WA O7 0.81(4) 2.09(4) 2.828(3) 151(4) 4_654
O5W H5WA O1S 0.93(5) 1.79(5) 2.695(3) 165(4) .
O4W H4WA O1 0.80(4) 2.17(4) 2.908(3) 152(4) 4_655
O4W H4WA O5 0.80(4) 2.52(4) 3.120(3) 132(4) 2_665
O5W H5WB O11 0.80(4) 2.04(4) 2.818(3) 164(4) 2_664
O1W H1WB O2 0.82(5) 2.00(5) 2.780(3) 158(4) .
O4W H4WB O10 0.77(5) 2.01(5) 2.729(3) 157(4) 3
O3W H3WA O2S 0.84(7) 1.94(7) 2.707(4) 151(6) .
O3W H3WA O2S' 0.84(7) 1.82(6) 2.593(7) 153(6) .
O3W H3WB O3 0.78(5) 2.57(5) 3.203(3) 140(4) 4_654
O3W H3WB O9 0.78(5) 2.23(5) 2.903(3) 144(5) 2_664
O2W H2WB O3 0.74(5) 2.41(4) 3.001(3) 138(4) 4_654
O2W H2WB O7 0.74(5) 2.40(5) 3.036(3) 146(4) 4_654
O1S H1SO O8 0.91(6) 1.89(6) 2.777(3) 164(5) 3

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.060



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MC130001DE22
_database_code_depnum_ccdc_archive 'CCDC 1470491'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C6 H12 K Mg N O9'
_chemical_formula_moiety         'C6 H12 K Mg N O9'
_chemical_formula_weight         305.57
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   7.14430(10)
_cell_length_b                   10.0580(2)
_cell_length_c                   16.3322(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.905(6)
_cell_angle_gamma                90.0000
_cell_volume                     1173.44(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5614
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632.00
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_T_max  0.947

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            6928
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             2667
_reflns_number_gt                2239
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0682
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         2667
_refine_ls_number_parameters     187
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0248P)²+1.1668P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mg Mg 0.0486 0.0363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
K1 K 0.13278(7) 0.03545(5) 0.60649(3) 0.02684(13) Uani 1 1 d . . .
Mg1 Mg 0.36465(9) 0.15650(6) 0.79251(4) 0.01874(16) Uani 1 1 d . . .
O1 O 0.2877(2) -0.03678(14) 0.75330(9) 0.0234(3) Uani 1 1 d . . .
O2 O 0.3507(2) -0.25298(14) 0.76554(10) 0.0274(3) Uani 1 1 d . . .
O3 O 0.5209(2) 0.28845(14) 0.86232(10) 0.0271(3) Uani 1 1 d . . .
O4 O 0.7005(3) 0.29810(16) 0.97531(10) 0.0375(4) Uani 1 1 d . . .
O5 O 0.5151(2) 0.17180(16) 0.68701(10) 0.0307(4) Uani 1 1 d . . .
O6 O 0.7606(2) 0.09764(18) 0.61915(10) 0.0344(4) Uani 1 1 d . . .
O7 O 0.2244(3) 0.11657(19) 0.89887(11) 0.0356(4) Uani 1 1 d . . .
O8 O 0.3872(3) -0.13908(19) 0.53461(12) 0.0381(4) Uani 1 1 d . . .
O9 O 0.4279(3) 0.37447(19) 0.57542(13) 0.0420(5) Uani 1 1 d . . .
N1 N 0.6153(2) 0.03478(15) 0.82799(10) 0.0181(3) Uani 1 1 d . . .
C1 C 0.3827(3) -0.13164(19) 0.77981(12) 0.0191(4) Uani 1 1 d . . .
C2 C 0.5496(3) -0.1024(2) 0.83672(15) 0.0293(5) Uani 1 1 d . . .
H2A H 0.5136 -0.1175 0.8930 0.035 Uiso 1 1 calc R . .
H2B H 0.6509 -0.1630 0.8244 0.035 Uiso 1 1 calc R . .
C3 C 0.6328(3) 0.2393(2) 0.91455(13) 0.0224(4) Uani 1 1 d . . .
C4 C 0.6851(3) 0.0925(2) 0.90540(13) 0.0256(4) Uani 1 1 d . . .
H4A H 0.8203 0.0838 0.9080 0.031 Uiso 1 1 calc R . .
H4B H 0.6340 0.0428 0.9508 0.031 Uiso 1 1 calc R . .
C5 C 0.6674(3) 0.1088(2) 0.68216(13) 0.0233(4) Uani 1 1 d . . .
C6 C 0.7493(3) 0.0491(3) 0.76090(14) 0.0324(5) Uani 1 1 d . . .
H6A H 0.8004 -0.0378 0.7485 0.039 Uiso 1 1 calc R . .
H6B H 0.8521 0.1049 0.7797 0.039 Uiso 1 1 calc R . .
H1 H 0.503(6) -0.138(4) 0.538(2) 0.076(13) Uiso 1 1 d . . .
H3 H 0.339(5) -0.131(3) 0.481(2) 0.061(10) Uiso 1 1 d . . .
H5 H 0.193(5) 0.172(4) 0.929(2) 0.069(12) Uiso 1 1 d . . .
H7 H 0.160(5) 0.044(4) 0.909(2) 0.068(11) Uiso 1 1 d . . .
H8 H 0.455(6) 0.333(4) 0.613(3) 0.078(14) Uiso 1 1 d . . .
H9 H 0.363(5) 0.322(4) 0.547(2) 0.063(11) Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r8 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r8'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r8'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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
K1 O1 2.7236(15) . ?
K1 O6 2.7423(17) 1_455 ?
K1 O3 2.7666(15) 2_546 ?
K1 O4 2.7677(16) 4_565 ?
K1 O8 2.7984(19) . ?
K1 O2 2.9838(16) 2_556 ?
K1 O5 3.3105(18) . ?
K1 Mg1 3.6465(9) . ?
K1 K1 4.0001(10) 3_556 ?
K1 Mg1 4.1530(8) 2_546 ?
K1 H3 3.05(3) . ?
Mg1 O2 2.0122(16) 2_556 ?
Mg1 O5 2.0511(16) . ?
Mg1 O7 2.0587(18) . ?
Mg1 O3 2.0655(16) . ?
Mg1 O1 2.1166(15) . ?
Mg1 N1 2.2379(17) . ?
Mg1 C3 2.866(2) . ?
Mg1 K1 4.1530(8) 2_556 ?
O1 C1 1.245(2) . ?
O2 C1 1.263(2) . ?
O2 Mg1 2.0122(16) 2_546 ?
O2 K1 2.9837(16) 2_546 ?
O3 C3 1.261(3) . ?
O3 K1 2.7665(15) 2_556 ?
O4 C3 1.246(3) . ?
O4 K1 2.7676(16) 4_666 ?
O5 C5 1.263(3) . ?
O6 C5 1.240(3) . ?
O6 K1 2.7423(17) 1_655 ?
O7 H5 0.78(4) . ?
O7 H7 0.88(4) . ?
O8 H1 0.83(4) . ?
O8 H3 0.94(4) . ?
O9 H8 0.76(4) . ?
O9 H9 0.84(4) . ?
N1 C2 1.465(3) . ?
N1 C4 1.471(3) . ?
N1 C6 1.474(3) . ?
C1 C2 1.529(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.532(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.527(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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 K1 O6 112.05(5) . 1_455 ?
O1 K1 O3 75.83(4) . 2_546 ?
O6 K1 O3 78.64(5) 1_455 2_546 ?
O1 K1 O4 140.29(5) . 4_565 ?
O6 K1 O4 95.85(5) 1_455 4_565 ?
O3 K1 O4 139.50(5) 2_546 4_565 ?
O1 K1 O8 86.81(5) . . ?
O6 K1 O8 144.26(6) 1_455 . ?
O3 K1 O8 77.07(5) 2_546 . ?
O4 K1 O8 86.10(5) 4_565 . ?
O1 K1 O2 64.06(4) . 2_556 ?
O6 K1 O2 79.17(5) 1_455 2_556 ?
O3 K1 O2 121.52(5) 2_546 2_556 ?
O4 K1 O2 96.05(5) 4_565 2_556 ?
O8 K1 O2 136.26(6) . 2_556 ?
O1 K1 O5 55.91(4) . . ?
O6 K1 O5 132.11(5) 1_455 . ?
O3 K1 O5 128.77(4) 2_546 . ?
O4 K1 O5 84.47(5) 4_565 . ?
O8 K1 O5 83.64(5) . . ?
O2 K1 O5 53.35(4) 2_556 . ?
O1 K1 Mg1 35.18(3) . . ?
O6 K1 Mg1 106.81(4) 1_455 . ?
O3 K1 Mg1 108.83(4) 2_546 . ?
O4 K1 Mg1 111.12(4) 4_565 . ?
O8 K1 Mg1 105.63(5) . . ?
O2 K1 Mg1 33.48(3) 2_556 . ?
O5 K1 Mg1 33.86(3) . . ?
O1 K1 K1 153.98(4) . 3_556 ?
O6 K1 K1 70.07(4) 1_455 3_556 ?
O3 K1 K1 79.39(4) 2_546 3_556 ?
O4 K1 K1 61.37(4) 4_565 3_556 ?
O8 K1 K1 79.96(5) . 3_556 ?
O2 K1 K1 138.52(3) 2_556 3_556 ?
O5 K1 K1 142.79(3) . 3_556 ?
Mg1 K1 K1 170.76(2) . 3_556 ?
O1 K1 Mg1 53.58(3) . 2_546 ?
O6 K1 Mg1 100.23(4) 1_455 2_546 ?
O3 K1 Mg1 26.10(3) 2_546 2_546 ?
O4 K1 Mg1 149.64(4) 4_565 2_546 ?
O8 K1 Mg1 65.93(4) . 2_546 ?
O2 K1 Mg1 112.11(3) 2_556 2_546 ?
O5 K1 Mg1 102.94(3) . 2_546 ?
Mg1 K1 Mg1 88.649(13) . 2_546 ?
K1 K1 Mg1 100.420(19) 3_556 2_546 ?
O1 K1 H3 104.6(7) . . ?
O6 K1 H3 131.0(7) 1_455 . ?
O3 K1 H3 80.1(6) 2_546 . ?
O4 K1 H3 73.7(7) 4_565 . ?
O8 K1 H3 17.9(7) . . ?
O2 K1 H3 148.2(7) 2_556 . ?
O5 K1 H3 95.2(7) . . ?
Mg1 K1 H3 121.8(7) . . ?
K1 K1 H3 62.9(7) 3_556 . ?
Mg1 K1 H3 76.3(7) 2_546 . ?
O2 Mg1 O5 88.71(7) 2_556 . ?
O2 Mg1 O7 96.14(8) 2_556 . ?
O5 Mg1 O7 172.79(8) . . ?
O2 Mg1 O3 111.82(7) 2_556 . ?
O5 Mg1 O3 97.45(7) . . ?
O7 Mg1 O3 85.73(8) . . ?
O2 Mg1 O1 94.59(6) 2_556 . ?
O5 Mg1 O1 87.24(7) . . ?
O7 Mg1 O1 87.05(7) . . ?
O3 Mg1 O1 153.20(7) . . ?
O2 Mg1 N1 166.47(7) 2_556 . ?
O5 Mg1 N1 80.25(6) . . ?
O7 Mg1 N1 94.19(7) . . ?
O3 Mg1 N1 77.61(6) . . ?
O1 Mg1 N1 77.22(6) . . ?
O2 Mg1 C3 133.93(7) 2_556 . ?
O5 Mg1 C3 102.06(7) . . ?
O7 Mg1 C3 78.39(7) . . ?
O3 Mg1 C3 23.09(6) . . ?
O1 Mg1 C3 130.15(6) . . ?
N1 Mg1 C3 57.03(6) . . ?
O2 Mg1 K1 54.88(5) 2_556 . ?
O5 Mg1 K1 64.05(5) . . ?
O7 Mg1 K1 114.65(6) . . ?
O3 Mg1 K1 155.34(5) . . ?
O1 Mg1 K1 47.85(4) . . ?
N1 Mg1 K1 112.59(5) . . ?
C3 Mg1 K1 165.06(5) . . ?
O2 Mg1 K1 76.73(5) 2_556 2_556 ?
O5 Mg1 K1 105.41(5) . 2_556 ?
O7 Mg1 K1 80.97(6) . 2_556 ?
O3 Mg1 K1 36.11(4) . 2_556 ?
O1 Mg1 K1 164.27(5) . 2_556 ?
N1 Mg1 K1 113.62(5) . 2_556 ?
C3 Mg1 K1 57.21(4) . 2_556 ?
K1 Mg1 K1 129.53(2) . 2_556 ?
C1 O1 Mg1 117.47(13) . . ?
C1 O1 K1 136.25(13) . . ?
Mg1 O1 K1 96.97(5) . . ?
C1 O2 Mg1 131.23(14) . 2_546 ?
C1 O2 K1 123.71(13) . 2_546 ?
Mg1 O2 K1 91.65(6) 2_546 2_546 ?
C3 O3 Mg1 116.93(13) . . ?
C3 O3 K1 118.46(12) . 2_556 ?
Mg1 O3 K1 117.78(6) . 2_556 ?
C3 O4 K1 146.41(15) . 4_666 ?
C5 O5 Mg1 118.60(14) . . ?
C5 O5 K1 118.25(14) . . ?
Mg1 O5 K1 82.09(5) . . ?
C5 O6 K1 128.13(15) . 1_655 ?
Mg1 O7 H5 122(3) . . ?
Mg1 O7 H7 126(2) . . ?
H5 O7 H7 109(4) . . ?
K1 O8 H1 128(3) . . ?
K1 O8 H3 96(2) . . ?
H1 O8 H3 114(3) . . ?
H8 O9 H9 104(4) . . ?
C2 N1 C4 113.11(17) . . ?
C2 N1 C6 112.19(18) . . ?
C4 N1 C6 112.63(17) . . ?
C2 N1 Mg1 106.50(12) . . ?
C4 N1 Mg1 105.42(12) . . ?
C6 N1 Mg1 106.30(12) . . ?
O1 C1 O2 125.50(19) . . ?
O1 C1 C2 118.67(17) . . ?
O2 C1 C2 115.80(18) . . ?
N1 C2 C1 111.71(17) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
O4 C3 O3 125.93(19) . . ?
O4 C3 C4 116.28(19) . . ?
O3 C3 C4 117.73(17) . . ?
O4 C3 Mg1 159.78(16) . . ?
O3 C3 Mg1 39.98(9) . . ?
C4 C3 Mg1 79.25(11) . . ?
N1 C4 C3 112.59(17) . . ?
N1 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
O6 C5 O5 124.9(2) . . ?
O6 C5 C6 117.37(19) . . ?
O5 C5 C6 117.61(18) . . ?
N1 C6 C5 114.81(18) . . ?
N1 C6 H6A 108.6 . . ?
C5 C6 H6A 108.6 . . ?
N1 C6 H6B 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 K1 Mg1 O2 -140.24(8) . . . 2_556 ?
O6 K1 Mg1 O2 -35.64(7) 1_455 . . 2_556 ?
O3 K1 Mg1 O2 -119.07(7) 2_546 . . 2_556 ?
O4 K1 Mg1 O2 67.71(7) 4_565 . . 2_556 ?
O8 K1 Mg1 O2 159.57(7) . . . 2_556 ?
O5 K1 Mg1 O2 108.15(8) . . . 2_556 ?
K1 K1 Mg1 O2 33.23(16) 3_556 . . 2_556 ?
Mg1 K1 Mg1 O2 -135.92(6) 2_546 . . 2_556 ?
O1 K1 Mg1 O5 111.61(8) . . . . ?
O6 K1 Mg1 O5 -143.79(6) 1_455 . . . ?
O3 K1 Mg1 O5 132.78(6) 2_546 . . . ?
O4 K1 Mg1 O5 -40.44(7) 4_565 . . . ?
O8 K1 Mg1 O5 51.41(6) . . . . ?
O2 K1 Mg1 O5 -108.15(8) 2_556 . . . ?
K1 K1 Mg1 O5 -74.92(15) 3_556 . . . ?
Mg1 K1 Mg1 O5 115.93(5) 2_546 . . . ?
O1 K1 Mg1 O7 -60.55(8) . . . . ?
O6 K1 Mg1 O7 44.06(8) 1_455 . . . ?
O3 K1 Mg1 O7 -39.37(7) 2_546 . . . ?
O4 K1 Mg1 O7 147.40(8) 4_565 . . . ?
O8 K1 Mg1 O7 -120.74(8) . . . . ?
O2 K1 Mg1 O7 79.69(8) 2_556 . . . ?
O5 K1 Mg1 O7 -172.15(8) . . . . ?
K1 K1 Mg1 O7 112.93(15) 3_556 . . . ?
Mg1 K1 Mg1 O7 -56.22(6) 2_546 . . . ?
O1 K1 Mg1 O3 156.03(14) . . . . ?
O6 K1 Mg1 O3 -99.36(13) 1_455 . . . ?
O3 K1 Mg1 O3 177.21(10) 2_546 . . . ?
O4 K1 Mg1 O3 3.98(13) 4_565 . . . ?
O8 K1 Mg1 O3 95.84(13) . . . . ?
O2 K1 Mg1 O3 -63.73(13) 2_556 . . . ?
O5 K1 Mg1 O3 44.43(12) . . . . ?
K1 K1 Mg1 O3 -30.5(2) 3_556 . . . ?
Mg1 K1 Mg1 O3 160.36(12) 2_546 . . . ?
O6 K1 Mg1 O1 104.60(7) 1_455 . . . ?
O3 K1 Mg1 O1 21.17(7) 2_546 . . . ?
O4 K1 Mg1 O1 -152.05(7) 4_565 . . . ?
O8 K1 Mg1 O1 -60.19(7) . . . . ?
O2 K1 Mg1 O1 140.24(8) 2_556 . . . ?
O5 K1 Mg1 O1 -111.61(8) . . . . ?
K1 K1 Mg1 O1 173.47(15) 3_556 . . . ?
Mg1 K1 Mg1 O1 4.32(5) 2_546 . . . ?
O1 K1 Mg1 N1 45.59(7) . . . . ?
O6 K1 Mg1 N1 150.20(6) 1_455 . . . ?
O3 K1 Mg1 N1 66.76(6) 2_546 . . . ?
O4 K1 Mg1 N1 -106.46(7) 4_565 . . . ?
O8 K1 Mg1 N1 -14.60(7) . . . . ?
O2 K1 Mg1 N1 -174.17(8) 2_556 . . . ?
O5 K1 Mg1 N1 -66.01(7) . . . . ?
K1 K1 Mg1 N1 -140.94(14) 3_556 . . . ?
Mg1 K1 Mg1 N1 49.92(5) 2_546 . . . ?
O1 K1 Mg1 C3 88.92(19) . . . . ?
O6 K1 Mg1 C3 -166.48(18) 1_455 . . . ?
O3 K1 Mg1 C3 110.09(19) 2_546 . . . ?
O4 K1 Mg1 C3 -63.13(19) 4_565 . . . ?
O8 K1 Mg1 C3 28.73(19) . . . . ?
O2 K1 Mg1 C3 -130.8(2) 2_556 . . . ?
O5 K1 Mg1 C3 -22.69(18) . . . . ?
K1 K1 Mg1 C3 -97.6(2) 3_556 . . . ?
Mg1 K1 Mg1 C3 93.24(18) 2_546 . . . ?
O1 K1 Mg1 K1 -159.45(7) . . . 2_556 ?
O6 K1 Mg1 K1 -54.84(5) 1_455 . . 2_556 ?
O3 K1 Mg1 K1 -138.27(4) 2_546 . . 2_556 ?
O4 K1 Mg1 K1 48.50(5) 4_565 . . 2_556 ?
O8 K1 Mg1 K1 140.36(4) . . . 2_556 ?
O2 K1 Mg1 K1 -19.21(5) 2_556 . . 2_556 ?
O5 K1 Mg1 K1 88.95(5) . . . 2_556 ?
K1 K1 Mg1 K1 14.03(15) 3_556 . . 2_556 ?
Mg1 K1 Mg1 K1 -155.12(3) 2_546 . . 2_556 ?
O2 Mg1 O1 C1 -176.24(15) 2_556 . . . ?
O5 Mg1 O1 C1 95.28(15) . . . . ?
O7 Mg1 O1 C1 -80.31(15) . . . . ?
O3 Mg1 O1 C1 -5.8(2) . . . . ?
N1 Mg1 O1 C1 14.66(14) . . . . ?
C3 Mg1 O1 C1 -8.19(18) . . . . ?
K1 Mg1 O1 C1 152.11(17) . . . . ?
K1 Mg1 O1 C1 -120.61(18) 2_556 . . . ?
O2 Mg1 O1 K1 31.66(7) 2_556 . . . ?
O5 Mg1 O1 K1 -56.82(6) . . . . ?
O7 Mg1 O1 K1 127.59(7) . . . . ?
O3 Mg1 O1 K1 -157.92(13) . . . . ?
N1 Mg1 O1 K1 -137.44(6) . . . . ?
C3 Mg1 O1 K1 -160.30(6) . . . . ?
K1 Mg1 O1 K1 87.29(18) 2_556 . . . ?
O6 K1 O1 C1 128.78(18) 1_455 . . . ?
O3 K1 O1 C1 57.54(18) 2_546 . . . ?
O4 K1 O1 C1 -99.93(19) 4_565 . . . ?
O8 K1 O1 C1 -19.92(19) . . . . ?
O2 K1 O1 C1 -166.2(2) 2_556 . . . ?
O5 K1 O1 C1 -104.39(19) . . . . ?
Mg1 K1 O1 C1 -143.1(2) . . . . ?
K1 K1 O1 C1 39.3(2) 3_556 . . . ?
Mg1 K1 O1 C1 42.26(17) 2_546 . . . ?
O6 K1 O1 Mg1 -88.11(7) 1_455 . . . ?
O3 K1 O1 Mg1 -159.36(6) 2_546 . . . ?
O4 K1 O1 Mg1 43.18(10) 4_565 . . . ?
O8 K1 O1 Mg1 123.19(6) . . . . ?
O2 K1 O1 Mg1 -23.10(5) 2_556 . . . ?
O5 K1 O1 Mg1 38.72(5) . . . . ?
K1 K1 O1 Mg1 -177.62(6) 3_556 . . . ?
Mg1 K1 O1 Mg1 -174.63(7) 2_546 . . . ?
O2 Mg1 O3 C3 165.07(14) 2_556 . . . ?
O5 Mg1 O3 C3 -103.33(15) . . . . ?
O7 Mg1 O3 C3 70.16(15) . . . . ?
O1 Mg1 O3 C3 -4.6(2) . . . . ?
N1 Mg1 O3 C3 -25.08(15) . . . . ?
K1 Mg1 O3 C3 -142.74(13) . . . . ?
K1 Mg1 O3 C3 150.68(19) 2_556 . . . ?
O2 Mg1 O3 K1 14.39(10) 2_556 . . 2_556 ?
O5 Mg1 O3 K1 105.99(8) . . . 2_556 ?
O7 Mg1 O3 K1 -80.52(8) . . . 2_556 ?
O1 Mg1 O3 K1 -155.32(12) . . . 2_556 ?
N1 Mg1 O3 K1 -175.76(8) . . . 2_556 ?
C3 Mg1 O3 K1 -150.68(19) . . . 2_556 ?
K1 Mg1 O3 K1 66.59(15) . . . 2_556 ?
O2 Mg1 O5 C5 -168.97(17) 2_556 . . . ?
O7 Mg1 O5 C5 -36.6(7) . . . . ?
O3 Mg1 O5 C5 79.19(17) . . . . ?
O1 Mg1 O5 C5 -74.31(16) . . . . ?
N1 Mg1 O5 C5 3.19(16) . . . . ?
C3 Mg1 O5 C5 56.22(17) . . . . ?
K1 Mg1 O5 C5 -117.94(17) . . . . ?
K1 Mg1 O5 C5 115.18(16) 2_556 . . . ?
O2 Mg1 O5 K1 -51.02(5) 2_556 . . . ?
O7 Mg1 O5 K1 81.3(7) . . . . ?
O3 Mg1 O5 K1 -162.87(5) . . . . ?
O1 Mg1 O5 K1 43.64(5) . . . . ?
N1 Mg1 O5 K1 121.14(5) . . . . ?
C3 Mg1 O5 K1 174.17(5) . . . . ?
K1 Mg1 O5 K1 -126.87(3) 2_556 . . . ?
O1 K1 O5 C5 77.99(14) . . . . ?
O6 K1 O5 C5 167.95(14) 1_455 . . . ?
O3 K1 O5 C5 55.30(16) 2_546 . . . ?
O4 K1 O5 C5 -99.15(15) 4_565 . . . ?
O8 K1 O5 C5 -12.47(14) . . . . ?
O2 K1 O5 C5 159.08(16) 2_556 . . . ?
Mg1 K1 O5 C5 118.29(16) . . . . ?
K1 K1 O5 C5 -76.56(15) 3_556 . . . ?
Mg1 K1 O5 C5 51.00(14) 2_546 . . . ?
O1 K1 O5 Mg1 -40.30(5) . . . . ?
O6 K1 O5 Mg1 49.66(8) 1_455 . . . ?
O3 K1 O5 Mg1 -63.00(7) 2_546 . . . ?
O4 K1 O5 Mg1 142.56(6) 4_565 . . . ?
O8 K1 O5 Mg1 -130.76(6) . . . . ?
O2 K1 O5 Mg1 40.79(5) 2_556 . . . ?
K1 K1 O5 Mg1 165.15(4) 3_556 . . . ?
Mg1 K1 O5 Mg1 -67.30(5) 2_546 . . . ?
O2 Mg1 N1 C2 -77.6(3) 2_556 . . . ?
O5 Mg1 N1 C2 -113.29(14) . . . . ?
O7 Mg1 N1 C2 62.09(14) . . . . ?
O3 Mg1 N1 C2 146.78(14) . . . . ?
O1 Mg1 N1 C2 -23.93(13) . . . . ?
C3 Mg1 N1 C2 135.35(15) . . . . ?
K1 Mg1 N1 C2 -56.82(14) . . . . ?
K1 Mg1 N1 C2 144.05(12) 2_556 . . . ?
O2 Mg1 N1 C4 161.9(3) 2_556 . . . ?
O5 Mg1 N1 C4 126.28(14) . . . . ?
O7 Mg1 N1 C4 -58.34(14) . . . . ?
O3 Mg1 N1 C4 26.35(13) . . . . ?
O1 Mg1 N1 C4 -144.35(13) . . . . ?
C3 Mg1 N1 C4 14.92(12) . . . . ?
K1 Mg1 N1 C4 -177.25(11) . . . . ?
K1 Mg1 N1 C4 23.63(14) 2_556 . . . ?
O2 Mg1 N1 C6 42.2(3) 2_556 . . . ?
O5 Mg1 N1 C6 6.52(14) . . . . ?
O7 Mg1 N1 C6 -178.11(14) . . . . ?
O3 Mg1 N1 C6 -93.41(14) . . . . ?
O1 Mg1 N1 C6 95.88(14) . . . . ?
C3 Mg1 N1 C6 -104.84(15) . . . . ?
K1 Mg1 N1 C6 62.99(14) . . . . ?
K1 Mg1 N1 C6 -96.14(14) 2_556 . . . ?
Mg1 O1 C1 O2 176.61(16) . . . . ?
K1 O1 C1 O2 -45.6(3) . . . . ?
Mg1 O1 C1 C2 -1.4(2) . . . . ?
K1 O1 C1 C2 136.44(17) . . . . ?
Mg1 O2 C1 O1 -6.4(3) 2_546 . . . ?
K1 O2 C1 O1 -135.54(17) 2_546 . . . ?
Mg1 O2 C1 C2 171.60(15) 2_546 . . . ?
K1 O2 C1 C2 42.5(2) 2_546 . . . ?
C4 N1 C2 C1 145.47(18) . . . . ?
C6 N1 C2 C1 -85.8(2) . . . . ?
Mg1 N1 C2 C1 30.1(2) . . . . ?
O1 C1 C2 N1 -21.3(3) . . . . ?
O2 C1 C2 N1 160.52(18) . . . . ?
K1 O4 C3 O3 44.6(4) 4_666 . . . ?
K1 O4 C3 C4 -132.6(2) 4_666 . . . ?
K1 O4 C3 Mg1 5.0(7) 4_666 . . . ?
Mg1 O3 C3 O4 -159.94(18) . . . . ?
K1 O3 C3 O4 -9.5(3) 2_556 . . . ?
Mg1 O3 C3 C4 17.3(2) . . . . ?
K1 O3 C3 C4 167.76(14) 2_556 . . . ?
K1 O3 C3 Mg1 150.47(18) 2_556 . . . ?
O2 Mg1 C3 O4 34.1(5) 2_556 . . . ?
O5 Mg1 C3 O4 134.1(5) . . . . ?
O7 Mg1 C3 O4 -53.3(5) . . . . ?
O3 Mg1 C3 O4 53.5(4) . . . . ?
O1 Mg1 C3 O4 -129.3(4) . . . . ?
N1 Mg1 C3 O4 -156.1(5) . . . . ?
K1 Mg1 C3 O4 154.9(4) . . . . ?
K1 Mg1 C3 O4 33.4(4) 2_556 . . . ?
O2 Mg1 C3 O3 -19.39(18) 2_556 . . . ?
O5 Mg1 C3 O3 80.61(15) . . . . ?
O7 Mg1 C3 O3 -106.74(16) . . . . ?
O1 Mg1 C3 O3 177.27(15) . . . . ?
N1 Mg1 C3 O3 150.43(17) . . . . ?
K1 Mg1 C3 O3 101.4(2) . . . . ?
K1 Mg1 C3 O3 -20.08(13) 2_556 . . . ?
O2 Mg1 C3 C4 176.13(12) 2_556 . . . ?
O5 Mg1 C3 C4 -83.86(12) . . . . ?
O7 Mg1 C3 C4 88.79(13) . . . . ?
O3 Mg1 C3 C4 -164.5(2) . . . . ?
O1 Mg1 C3 C4 12.79(15) . . . . ?
N1 Mg1 C3 C4 -14.05(11) . . . . ?
K1 Mg1 C3 C4 -63.1(2) . . . . ?
K1 Mg1 C3 C4 175.45(13) 2_556 . . . ?
C2 N1 C4 C3 -141.95(18) . . . . ?
C6 N1 C4 C3 89.5(2) . . . . ?
Mg1 N1 C4 C3 -26.0(2) . . . . ?
O4 C3 C4 N1 -174.11(19) . . . . ?
O3 C3 C4 N1 8.4(3) . . . . ?
Mg1 C3 C4 N1 19.60(15) . . . . ?
K1 O6 C5 O5 159.24(16) 1_655 . . . ?
K1 O6 C5 C6 -16.7(3) 1_655 . . . ?
Mg1 O5 C5 O6 171.58(17) . . . . ?
K1 O5 C5 O6 75.0(2) . . . . ?
Mg1 O5 C5 C6 -12.5(3) . . . . ?
K1 O5 C5 C6 -109.09(19) . . . . ?
C2 N1 C6 C5 102.0(2) . . . . ?
C4 N1 C6 C5 -129.0(2) . . . . ?
Mg1 N1 C6 C5 -14.1(2) . . . . ?
O6 C5 C6 N1 -165.2(2) . . . . ?
O5 C5 C6 N1 18.5(3) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H5 O8 . . 2_556 2.808(3) 0.78(4) 2.07(4) 157(4) no
O7 H7 O9 . . 2_546 2.703(3) 0.88(4) 1.84(4) 168(4) no
O8 H1 O4 . . 2_646 3.020(3) 0.83(4) 2.23(4) 160(4) no
O8 H3 O6 . . 3_656 2.741(3) 0.94(4) 1.80(4) 174(3) no
O9 H8 O5 . . . 2.798(3) 0.76(4) 2.07(4) 161(4) no
O9 H9 O4 . . 4_565 2.871(3) 0.84(4) 2.03(4) 178(4) no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
