# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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_c:\users\tfliu\desktop\109301~1\work\1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 Mg N0 O5 S'
_chemical_formula_weight         474.84

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'
Mg Mg 0.0486 0.0363 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Imma

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

_cell_length_a                   36.85(2)
_cell_length_b                   7.469(4)
_cell_length_c                   8.756(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2410(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1507
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      20.17

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13517
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         27.69
_reflns_number_total             1543
_reflns_number_gt                900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1244P)^2^+2.1626P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1543
_refine_ls_number_parameters     89
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1139
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      2.167
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.5000 0.0000 0.0530(7) Uani 1 4 d S . .
O1 O 0.04038(5) 0.3987(3) 0.1337(3) 0.0616(8) Uani 1 1 d . . .
C2 C 0.09578(10) 0.2500 0.1816(5) 0.0406(12) Uani 1 2 d S . .
C3 C 0.11446(7) 0.0913(5) 0.1938(4) 0.0497(10) Uani 1 1 d . . .
H3 H 0.1017 -0.0190 0.1882 0.060 Uiso 1 1 calc R . .
C4 C 0.15208(7) 0.0908(5) 0.2143(4) 0.0519(10) Uani 1 1 d . . .
H4 H 0.1646 -0.0198 0.2232 0.062 Uiso 1 1 calc R . .
C5 C 0.17124(10) 0.2500 0.2219(5) 0.0375(11) Uani 1 2 d S . .
C6 C 0.21222(9) 0.2500 0.2378(5) 0.0354(11) Uani 1 2 d S . .
C7 C 0.23368(10) 0.2500 0.1051(5) 0.0359(11) Uani 1 2 d S . .
C8 C 0.21728(12) 0.2500 -0.0527(5) 0.0515(14) Uani 1 2 d S . .
H8A H 0.2361 0.2222 -0.1281 0.077 Uiso 0.50 1 calc PR . .
H8B H 0.2070 0.3683 -0.0745 0.077 Uiso 0.50 1 calc PR . .
H8C H 0.1981 0.1595 -0.0580 0.077 Uiso 0.50 1 calc PR . .
C9 C 0.22811(10) 0.2500 0.3817(5) 0.0371(11) Uani 1 2 d S . .
C10 C 0.20584(7) 0.2500 0.5244(2) 0.0495(14) Uani 1 2 d S . .
H10A H 0.2214 0.2221 0.6120 0.074 Uiso 0.50 1 calc PR . .
H10B H 0.1867 0.1596 0.5161 0.074 Uiso 0.50 1 calc PR . .
H10C H 0.1949 0.3683 0.5387 0.074 Uiso 0.50 1 calc PR . .
O2 O 0.00000(7) 0.7500 0.1386(2) 0.0616(16) Uani 1 4 d SR . .
C1 C 0.05475(7) 0.2500 0.1521(2) 0.0436(13) Uani 1 2 d SR . .
S1 S 0.00000(7) 0.8305 0.3091(2) 0.0604(8) Uani 0.50 2 d SPRD . .
C11 C 0.03957(7) 0.7500 0.3898(2) 0.139(4) Uani 1 2 d SRD . .
H11A H 0.0416 0.7927 0.4929 0.208 Uiso 0.50 1 d PR . .
H11B H 0.0391 0.6215 0.3898 0.208 Uiso 0.50 1 d PR . .
H11C H 0.0600 0.7912 0.3315 0.208 Uiso 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0142(7) 0.0580(13) 0.0869(16) 0.0155(12) 0.000 0.000
O1 0.0242(9) 0.0593(15) 0.1012(19) 0.0077(14) -0.0142(11) 0.0048(10)
C2 0.0183(16) 0.056(3) 0.048(2) 0.000 -0.0038(17) 0.000
C3 0.0201(12) 0.0502(18) 0.079(2) -0.0031(18) -0.0045(14) -0.0023(13)
C4 0.0203(12) 0.0522(19) 0.083(2) 0.0004(18) -0.0074(14) 0.0049(13)
C5 0.0163(14) 0.054(2) 0.042(2) 0.000 -0.0034(16) 0.000
C6 0.0168(15) 0.049(2) 0.041(2) 0.000 -0.0018(15) 0.000
C7 0.0208(16) 0.051(2) 0.036(2) 0.000 -0.0049(16) 0.000
C8 0.0285(19) 0.084(3) 0.042(2) 0.000 -0.0087(18) 0.000
C9 0.0212(16) 0.051(2) 0.039(2) 0.000 0.0009(17) 0.000
C10 0.0273(18) 0.079(3) 0.042(2) 0.000 0.0052(19) 0.000
O2 0.034(2) 0.089(4) 0.062(3) 0.000 0.000 0.000
C1 0.0187(16) 0.058(3) 0.054(3) 0.000 -0.0062(18) 0.000
S1 0.0526(13) 0.0617(14) 0.0669(16) 0.0010(13) 0.000 0.000
C11 0.138(7) 0.182(10) 0.096(6) 0.000 -0.056(5) 0.000

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.039(2) 11 ?
Mg1 O1 2.039(2) . ?
Mg1 O1 2.039(2) 9_565 ?
Mg1 O1 2.039(2) 3_565 ?
Mg1 O2 2.2270(14) 9_565 ?
Mg1 O2 2.2270(14) . ?
Mg1 S1 2.988(2) 2_565 ?
Mg1 S1 2.988(2) 10 ?
O1 C1 1.241(3) . ?
C2 C3 1.375(4) 12_565 ?
C2 C3 1.375(4) . ?
C2 C1 1.534(5) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C4 1.384(4) 12_565 ?
C5 C6 1.516(5) . ?
C6 C9 1.389(6) . ?
C6 C7 1.406(6) . ?
C7 C9 1.413(5) 13 ?
C7 C8 1.508(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C7 1.413(5) 13 ?
C9 C10 1.495(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O2 S1 1.6093 . ?
O2 S1 1.6093 2_565 ?
O2 Mg1 2.2270(14) 2_565 ?
C1 O1 1.241(3) 12_565 ?
S1 S1 1.2025 2_565 ?
S1 C11 1.7283 . ?
S1 C11 1.728(4) 2_565 ?
S1 Mg1 2.988(2) 2_565 ?
C11 S1 1.728(4) 2_565 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9601 . ?

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 93.75(14) 11 . ?
O1 Mg1 O1 86.25(15) 11 9_565 ?
O1 Mg1 O1 180.00(8) . 9_565 ?
O1 Mg1 O1 180.00(15) 11 3_565 ?
O1 Mg1 O1 86.25(15) . 3_565 ?
O1 Mg1 O1 93.75(14) 9_565 3_565 ?
O1 Mg1 O2 90.10(10) 11 9_565 ?
O1 Mg1 O2 90.10(10) . 9_565 ?
O1 Mg1 O2 89.90(10) 9_565 9_565 ?
O1 Mg1 O2 89.90(10) 3_565 9_565 ?
O1 Mg1 O2 89.90(10) 11 . ?
O1 Mg1 O2 89.90(10) . . ?
O1 Mg1 O2 90.10(10) 9_565 . ?
O1 Mg1 O2 90.10(10) 3_565 . ?
O2 Mg1 O2 180.00(16) 9_565 . ?
O1 Mg1 S1 68.73(9) 11 2_565 ?
O1 Mg1 S1 68.73(9) . 2_565 ?
O1 Mg1 S1 111.27(9) 9_565 2_565 ?
O1 Mg1 S1 111.27(9) 3_565 2_565 ?
O2 Mg1 S1 148.1 9_565 2_565 ?
O2 Mg1 S1 31.9 . 2_565 ?
O1 Mg1 S1 111.27(9) 11 10 ?
O1 Mg1 S1 111.27(9) . 10 ?
O1 Mg1 S1 68.73(9) 9_565 10 ?
O1 Mg1 S1 68.73(9) 3_565 10 ?
O2 Mg1 S1 31.9 9_565 10 ?
O2 Mg1 S1 148.1 . 10 ?
S1 Mg1 S1 180.0 2_565 10 ?
C1 O1 Mg1 135.9(2) . . ?
C3 C2 C3 119.1(4) 12_565 . ?
C3 C2 C1 120.43(18) 12_565 . ?
C3 C2 C1 120.43(18) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C4 118.4(4) . 12_565 ?
C4 C5 C6 120.81(18) . . ?
C4 C5 C6 120.81(18) 12_565 . ?
C9 C6 C7 120.8(3) . . ?
C9 C6 C5 120.2(4) . . ?
C7 C6 C5 119.0(4) . . ?
C6 C7 C9 119.5(4) . 13 ?
C6 C7 C8 122.1(3) . . ?
C9 C7 C8 118.3(4) 13 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 C7 119.7(4) . 13 ?
C6 C9 C10 121.8(3) . . ?
C7 C9 C10 118.6(3) 13 . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 O2 S1 43.9 . 2_565 ?
S1 O2 Mg1 145.0 . . ?
S1 O2 Mg1 101.1 2_565 . ?
S1 O2 Mg1 101.1 . 2_565 ?
S1 O2 Mg1 145.0 2_565 2_565 ?
Mg1 O2 Mg1 113.95(10) . 2_565 ?
O1 C1 O1 127.0(3) 12_565 . ?
O1 C1 C2 116.27(15) 12_565 . ?
O1 C1 C2 116.27(15) . . ?
S1 S1 O2 68.1 2_565 . ?
S1 S1 C11 69.6(2) 2_565 . ?
O2 S1 C11 104.4 . . ?
S1 S1 C11 69.65(17) 2_565 2_565 ?
O2 S1 C11 104.4 . 2_565 ?
C11 S1 C11 115.06(10) . 2_565 ?
S1 S1 Mg1 115.1 2_565 2_565 ?
O2 S1 Mg1 47.0 . 2_565 ?
C11 S1 Mg1 121.2 . 2_565 ?
C11 S1 Mg1 121.18(14) 2_565 2_565 ?
S1 C11 S1 40.72(6) . 2_565 ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11A 124.4 2_565 . ?
S1 C11 H11B 109.5 . . ?
S1 C11 H11B 68.8 2_565 . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.4 . . ?
S1 C11 H11C 123.7 2_565 . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C1 78.2(3) 11 . . . ?
O1 Mg1 O1 C1 -132.5(4) 9_565 . . . ?
O1 Mg1 O1 C1 -101.8(3) 3_565 . . . ?
O2 Mg1 O1 C1 -11.9(3) 9_565 . . . ?
O2 Mg1 O1 C1 168.1(3) . . . . ?
S1 Mg1 O1 C1 143.6(3) 2_565 . . . ?
S1 Mg1 O1 C1 -36.4(3) 10 . . . ?
C3 C2 C3 C4 -1.6(7) 12_565 . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C4 2.4(7) . . . 12_565 ?
C3 C4 C5 C6 -177.6(4) . . . . ?
C4 C5 C6 C9 -90.0(4) . . . . ?
C4 C5 C6 C9 90.0(4) 12_565 . . . ?
C4 C5 C6 C7 90.0(4) . . . . ?
C4 C5 C6 C7 -90.0(4) 12_565 . . . ?
C9 C6 C7 C9 0.0 . . . 13 ?
C5 C6 C7 C9 180.0 . . . 13 ?
C9 C6 C7 C8 180.0 . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C7 C6 C9 C7 0.0 . . . 13 ?
C5 C6 C9 C7 180.0 . . . 13 ?
C7 C6 C9 C10 180.0 . . . . ?
C5 C6 C9 C10 0.0 . . . . ?
O1 Mg1 O2 S1 46.88(12) 11 . . . ?
O1 Mg1 O2 S1 -46.87(12) . . . . ?
O1 Mg1 O2 S1 133.13(12) 9_565 . . . ?
O1 Mg1 O2 S1 -133.12(12) 3_565 . . . ?
O2 Mg1 O2 S1 123(100) 9_565 . . . ?
S1 Mg1 O2 S1 0.00(11) 2_565 . . . ?
S1 Mg1 O2 S1 180.00(11) 10 . . . ?
O1 Mg1 O2 S1 46.9(2) 11 . . 2_565 ?
O1 Mg1 O2 S1 -46.9(2) . . . 2_565 ?
O1 Mg1 O2 S1 133.1(2) 9_565 . . 2_565 ?
O1 Mg1 O2 S1 -133.1(2) 3_565 . . 2_565 ?
O2 Mg1 O2 S1 123(100) 9_565 . . 2_565 ?
S1 Mg1 O2 S1 180.0 10 . . 2_565 ?
O1 Mg1 O2 Mg1 -133.13(13) 11 . . 2_565 ?
O1 Mg1 O2 Mg1 133.12(13) . . . 2_565 ?
O1 Mg1 O2 Mg1 -46.88(13) 9_565 . . 2_565 ?
O1 Mg1 O2 Mg1 46.87(13) 3_565 . . 2_565 ?
O2 Mg1 O2 Mg1 -57(100) 9_565 . . 2_565 ?
S1 Mg1 O2 Mg1 180.0(3) 2_565 . . 2_565 ?
S1 Mg1 O2 Mg1 0.0(3) 10 . . 2_565 ?
Mg1 O1 C1 O1 -28.9(6) . . . 12_565 ?
Mg1 O1 C1 C2 143.0(3) . . . . ?
C3 C2 C1 O1 175.9(3) 12_565 . . 12_565 ?
C3 C2 C1 O1 -3.1(5) . . . 12_565 ?
C3 C2 C1 O1 3.1(5) 12_565 . . . ?
C3 C2 C1 O1 -175.9(3) . . . . ?
Mg1 O2 S1 S1 0.00(15) . . . 2_565 ?
Mg1 O2 S1 S1 -180.0(3) 2_565 . . 2_565 ?
S1 O2 S1 C11 60.6(3) 2_565 . . . ?
Mg1 O2 S1 C11 60.60(12) . . . . ?
Mg1 O2 S1 C11 -119.40(7) 2_565 . . . ?
S1 O2 S1 C11 -60.60(18) 2_565 . . 2_565 ?
Mg1 O2 S1 C11 -60.6 . . . 2_565 ?
Mg1 O2 S1 C11 119.41(16) 2_565 . . 2_565 ?
S1 O2 S1 Mg1 180.0(3) 2_565 . . 2_565 ?
Mg1 O2 S1 Mg1 180(100) . . . 2_565 ?
O2 S1 C11 S1 -59.53(12) . . . 2_565 ?
C11 S1 C11 S1 54.33(12) 2_565 . . 2_565 ?
Mg1 S1 C11 S1 -107.68(11) 2_565 . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.69
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.069
_database_code_depnum_ccdc_archive 'CCDC 943806'