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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Three-dimensional Manganese Sulfate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0 H2.67 Mn0.67 N0.67 O4 S'
_chemical_formula_weight         144.71

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'
S S 0.1246 0.1234 '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           Cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   10.1846(2)
_cell_length_b                   10.1846(2)
_cell_length_c                   10.1846(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1056.41(4)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.83
_cell_measurement_theta_max      28.33

_exptl_crystal_description       Block
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6187
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15513
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         28.33
_reflns_number_total             880
_reflns_number_gt                864
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXTLCIF-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0247P)²+0.1707P] 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       noref
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_number_reflns         880
_refine_ls_number_parameters     70
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0150
_refine_ls_wR_factor_ref         0.0379
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.41681(2) 0.58319(2) 0.08319(2) 0.01208(10) Uani 1 3 d S . .
Mn2 Mn 0.34384(2) 0.15616(2) -0.15616(2) 0.01277(11) Uani 1 3 d S . .
S1 S 0.37486(4) 0.46910(4) -0.23657(4) 0.01090(10) Uani 1 1 d . . .
O1 O 0.34609(14) 0.50038(14) -0.09862(12) 0.0228(3) Uani 1 1 d . . .
O2 O 0.25467(14) 0.49012(14) -0.31320(13) 0.0247(3) Uani 1 1 d . . .
O3 O 0.41884(13) 0.33199(12) -0.24855(13) 0.0216(3) Uani 1 1 d . . .
O4 O 0.47726(13) 0.55518(13) -0.28830(14) 0.0239(3) Uani 1 1 d . . .
N10 N 0.70181(19) 0.29819(19) -0.20181(19) 0.0259(6) Uani 1 3 d SD . .
N20 N 0.56650(17) -0.06650(17) 0.06650(17) 0.0197(5) Uani 1 3 d S . .
H1 H 0.617(2) 0.294(5) -0.233(5) 0.121(18) Uiso 1 1 d D . .
H2 H 0.7532(12) 0.2468(12) -0.2532(12) 0.28(6) Uiso 1 3 d SD . .
H3 H 0.525(3) -0.070(3) 0.147(3) 0.062(11) Uiso 1 1 d . . .
H4 H 0.520(3) -0.020(3) 0.020(3) 0.034(12) Uiso 1 3 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01208(10) 0.01208(10) 0.01208(10) -0.00024(9) 0.00024(9) 0.00024(9)
Mn2 0.01277(11) 0.01277(11) 0.01277(11) 0.00041(9) -0.00041(9) 0.00041(9)
S1 0.01068(18) 0.01083(18) 0.01120(18) -0.00031(14) -0.00032(14) -0.00125(13)
O1 0.0269(7) 0.0266(6) 0.0149(6) -0.0067(5) 0.0030(5) -0.0030(6)
O2 0.0176(6) 0.0291(7) 0.0273(7) 0.0023(6) -0.0102(6) -0.0013(5)
O3 0.0249(7) 0.0133(6) 0.0265(6) 0.0006(5) 0.0065(6) 0.0030(5)
O4 0.0202(6) 0.0221(7) 0.0295(7) 0.0031(6) 0.0048(6) -0.0090(5)
N10 0.0259(6) 0.0259(6) 0.0259(6) 0.0018(7) -0.0018(7) -0.0018(7)
N20 0.0197(5) 0.0197(5) 0.0197(5) 0.0008(7) -0.0008(7) 0.0008(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.1585(13) . ?
Mn1 O1 2.1585(13) 7_564 ?
Mn1 O1 2.1585(13) 10_655 ?
Mn1 O2 2.1728(14) 9_565 ?
Mn1 O2 2.1728(14) 2_565 ?
Mn1 O2 2.1728(14) 8 ?
Mn2 O3 2.1622(13) 6 ?
Mn2 O3 2.1622(13) 12_554 ?
Mn2 O3 2.1622(13) . ?
Mn2 O4 2.1673(13) 10_655 ?
Mn2 O4 2.1673(13) 8_545 ?
Mn2 O4 2.1673(13) 3_644 ?
S1 O4 1.4608(13) . ?
S1 O2 1.4674(13) . ?
S1 O1 1.4702(13) . ?
S1 O3 1.4716(12) . ?
O2 Mn1 2.1728(14) 2_564 ?
O4 Mn2 2.1674(13) 3_654 ?
N10 H1 0.917(18) . ?
N10 H2 0.91(2) . ?
N20 H3 0.93(3) . ?
N20 H4 0.82(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O1 94.67(5) . 7_564 ?
O1 Mn1 O1 94.67(5) . 10_655 ?
O1 Mn1 O1 94.67(5) 7_564 10_655 ?
O1 Mn1 O2 173.71(6) . 9_565 ?
O1 Mn1 O2 81.79(6) 7_564 9_565 ?
O1 Mn1 O2 90.81(5) 10_655 9_565 ?
O1 Mn1 O2 90.81(5) . 2_565 ?
O1 Mn1 O2 173.71(6) 7_564 2_565 ?
O1 Mn1 O2 81.79(6) 10_655 2_565 ?
O2 Mn1 O2 93.03(5) 9_565 2_565 ?
O1 Mn1 O2 81.79(6) . 8 ?
O1 Mn1 O2 90.81(5) 7_564 8 ?
O1 Mn1 O2 173.71(6) 10_655 8 ?
O2 Mn1 O2 93.03(5) 9_565 8 ?
O2 Mn1 O2 93.03(5) 2_565 8 ?
O3 Mn2 O3 94.93(5) 6 12_554 ?
O3 Mn2 O3 94.93(5) 6 . ?
O3 Mn2 O3 94.93(5) 12_554 . ?
O3 Mn2 O4 174.20(5) 6 10_655 ?
O3 Mn2 O4 88.99(5) 12_554 10_655 ?
O3 Mn2 O4 88.97(5) . 10_655 ?
O3 Mn2 O4 88.99(5) 6 8_545 ?
O3 Mn2 O4 88.97(5) 12_554 8_545 ?
O3 Mn2 O4 174.20(5) . 8_545 ?
O4 Mn2 O4 86.81(6) 10_655 8_545 ?
O3 Mn2 O4 88.97(5) 6 3_644 ?
O3 Mn2 O4 174.20(5) 12_554 3_644 ?
O3 Mn2 O4 88.99(5) . 3_644 ?
O4 Mn2 O4 86.81(6) 10_655 3_644 ?
O4 Mn2 O4 86.81(6) 8_545 3_644 ?
O4 S1 O2 108.43(8) . . ?
O4 S1 O1 110.91(9) . . ?
O2 S1 O1 108.08(8) . . ?
O4 S1 O3 108.80(8) . . ?
O2 S1 O3 110.38(8) . . ?
O1 S1 O3 110.21(8) . . ?
S1 O1 Mn1 146.93(9) . . ?
S1 O2 Mn1 151.48(9) . 2_564 ?
S1 O3 Mn2 129.96(8) . . ?
S1 O4 Mn2 168.27(9) . 3_654 ?
H1 N10 H2 108(3) . . ?
H3 N20 H4 106(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 1017343'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'Three-dimensional Manganese Sulfate'
_chemical_melting_point          'not measured'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C0 Cl0 H2.67 Mg0.67 N0.67 O4 S'
_chemical_formula_weight         124.29

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P2(1)3

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

_cell_length_a                   10.0022(8)
_cell_length_b                   10.0022(8)
_cell_length_c                   10.0022(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1000.66(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      0.6788
_cell_measurement_theta_max      0.7461

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6788
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1969
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.07
_diffrn_reflns_theta_max         30.41
_reflns_number_total             880
_reflns_number_gt                870
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1999)'
_computing_publication_material  'SHELXTLCIF-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0301P)²+0.2038P] 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     SHELXL
_refine_ls_extinction_coef       0.057(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         880
_refine_ls_number_parameters     71
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0162
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0440
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.91527(4) -0.08473(4) -0.08473(4) 0.01082(16) Uani 1 3 d S . .
Mg2 Mg 1.15124(4) -0.15124(4) 0.34876(4) 0.01084(17) Uani 1 3 d S . .
S1 S 0.87545(3) 0.03556(3) 0.23407(3) 0.00912(10) Uani 1 1 d . . .
O1 O 0.85017(11) -0.00126(11) 0.09323(10) 0.0165(2) Uani 1 1 d . . .
O2 O 0.75160(10) 0.01486(11) 0.31144(11) 0.0170(2) Uani 1 1 d . . .
O3 O 0.98041(10) -0.04969(11) 0.29111(11) 0.0177(2) Uani 1 1 d . . .
O4 O 0.91791(10) 0.17664(10) 0.24316(10) 0.0152(2) Uani 1 1 d . . .
N10 N 0.56767(13) -0.06767(13) 0.06767(13) 0.0164(4) Uani 1 3 d S . .
N20 N 1.20560(15) 0.20560(15) 0.20560(15) 0.0211(4) Uani 1 3 d SD . .
H1 H 0.568(3) -0.144(3) 0.027(3) 0.047(8) Uiso 1 1 d . . .
H2 H 0.518(2) -0.018(2) 0.018(2) 0.022(9) Uiso 1 3 d S . .
H3 H 1.205(4) 0.235(4) 0.126(3) 0.084(12) Uiso 1 1 d . . .
H4 H 1.2581(12) 0.2581(12) 0.2581(12) 0.24(5) Uiso 1 3 d SD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.01082(16) 0.01082(16) 0.01082(16) 0.00004(16) 0.00004(16) 0.00004(16)
Mg2 0.01084(17) 0.01084(17) 0.01084(17) -0.00047(16) 0.00047(16) 0.00047(16)
S1 0.00900(14) 0.00896(15) 0.00940(15) -0.00006(10) 0.00023(10) 0.00078(10)
O1 0.0185(4) 0.0200(5) 0.0110(4) -0.0053(4) -0.0017(4) 0.0018(4)
O2 0.0120(4) 0.0200(5) 0.0189(5) 0.0005(4) 0.0067(4) 0.0001(4)
O3 0.0159(4) 0.0167(5) 0.0206(4) 0.0011(4) -0.0039(4) 0.0070(4)
O4 0.0179(5) 0.0098(4) 0.0181(4) 0.0000(3) -0.0024(4) -0.0018(4)
N10 0.0164(4) 0.0164(4) 0.0164(4) 0.0005(5) -0.0005(5) 0.0005(5)
N20 0.0211(4) 0.0211(4) 0.0211(4) 0.0016(6) 0.0016(6) 0.0016(6)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0711(10) . ?
Mg1 O1 2.0711(10) 9_654 ?
Mg1 O1 2.0711(10) 5_645 ?
Mg1 O2 2.0863(11) 10_645 ?
Mg1 O2 2.0863(11) 2_654 ?
Mg1 O2 2.0863(11) 6 ?
Mg2 O3 2.0697(11) . ?
Mg2 O3 2.0697(11) 7_665 ?
Mg2 O3 2.0697(11) 10_646 ?
Mg2 O4 2.0707(11) 3_745 ?
Mg2 O4 2.0707(11) 12_654 ?
Mg2 O4 2.0707(11) 5_645 ?
S1 O3 1.4679(10) . ?
S1 O2 1.4752(10) . ?
S1 O4 1.4764(10) . ?
S1 O1 1.4779(10) . ?
O2 Mg1 2.0863(11) 2_655 ?
O4 Mg2 2.0707(11) 3_755 ?
N10 H1 0.86(3) . ?
N10 H2 0.86(4) . ?
N20 H3 0.85(3) . ?
N20 H4 0.91(2) . ?

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 92.89(5) . 9_654 ?
O1 Mg1 O1 92.89(5) . 5_645 ?
O1 Mg1 O1 92.89(5) 9_654 5_645 ?
O1 Mg1 O2 173.48(4) . 10_645 ?
O1 Mg1 O2 92.36(4) 9_654 10_645 ?
O1 Mg1 O2 83.00(4) 5_645 10_645 ?
O1 Mg1 O2 92.36(4) . 2_654 ?
O1 Mg1 O2 83.00(4) 9_654 2_654 ?
O1 Mg1 O2 173.48(4) 5_645 2_654 ?
O2 Mg1 O2 92.09(5) 10_645 2_654 ?
O1 Mg1 O2 83.00(4) . 6 ?
O1 Mg1 O2 173.48(4) 9_654 6 ?
O1 Mg1 O2 92.36(4) 5_645 6 ?
O2 Mg1 O2 92.09(5) 10_645 6 ?
O2 Mg1 O2 92.09(5) 2_654 6 ?
O3 Mg2 O3 87.80(5) . 7_665 ?
O3 Mg2 O3 87.80(5) . 10_646 ?
O3 Mg2 O3 87.80(5) 7_665 10_646 ?
O3 Mg2 O4 90.49(4) . 3_745 ?
O3 Mg2 O4 175.83(5) 7_665 3_745 ?
O3 Mg2 O4 88.34(4) 10_646 3_745 ?
O3 Mg2 O4 175.83(5) . 12_654 ?
O3 Mg2 O4 88.34(4) 7_665 12_654 ?
O3 Mg2 O4 90.49(4) 10_646 12_654 ?
O4 Mg2 O4 93.26(5) 3_745 12_654 ?
O3 Mg2 O4 88.34(4) . 5_645 ?
O3 Mg2 O4 90.49(4) 7_665 5_645 ?
O3 Mg2 O4 175.83(5) 10_646 5_645 ?
O4 Mg2 O4 93.26(5) 3_745 5_645 ?
O4 Mg2 O4 93.26(5) 12_654 5_645 ?
O3 S1 O2 108.37(7) . . ?
O3 S1 O4 109.00(6) . . ?
O2 S1 O4 110.08(6) . . ?
O3 S1 O1 110.37(6) . . ?
O2 S1 O1 108.74(7) . . ?
O4 S1 O1 110.25(6) . . ?
S1 O1 Mg1 149.99(7) . . ?
S1 O2 Mg1 152.36(7) . 2_655 ?
S1 O3 Mg2 169.67(8) . . ?
S1 O4 Mg2 132.16(6) . 3_755 ?
H1 N10 H2 103.9(18) . . ?
H3 N20 H4 110(2) . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        30.41
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.057

_database_code_depnum_ccdc_archive 'CCDC 1017344'
