# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Chia-Her Lin'
_publ_contact_author_email       CHIAHER@CYCU.EDU.TW

_publ_section_title              
;
Microwave Synthesis and Single-Crystal-to-Single-Crystal
Transformation of Magnesium Coordination Polymers Exhibiting Selective
Gas Adsorption and Luminescence Properties

;
loop_
_publ_author_name
'Chia-Her Lin'
'Hsin-Kuan Liu'
'Tai-Hsing Tsao'
'Ya-Ting Zhang'

# Attachment '1.cif'

data_au06m
_database_code_depnum_ccdc_archive 'CCDC 707829'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Mg2 O14'
_chemical_formula_weight         406.84

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'
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                   6.90070(10)
_cell_length_b                   7.47220(10)
_cell_length_c                   8.2521(2)
_cell_angle_alpha                90.2270(10)
_cell_angle_beta                 108.6700(10)
_cell_angle_gamma                93.3320(10)
_cell_volume                     402.319(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    6763

_cell_measurement_theta_min      2.606

_cell_measurement_theta_max      39.84

_exptl_crystal_description       columnar

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20714
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         40.31
_reflns_number_total             5063
_reflns_number_gt                3758
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2007)'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/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         5063
_refine_ls_number_parameters     130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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 0.5000 0.5000 1.0000 0.01572(8) Uani 1 2 d S . .
Mg2 Mg 1.0000 0.0000 1.0000 0.01740(8) Uani 1 2 d S . .
O1 O 0.45067(8) 0.26448(7) 0.85359(7) 0.01830(10) Uani 1 1 d . . .
O2 O 0.47861(10) 0.35781(8) 1.20938(7) 0.02326(12) Uani 1 1 d . . .
O3 O 1.16376(10) 0.22634(8) 1.11849(8) 0.02437(13) Uani 1 1 d . . .
O4 O 0.73676(10) 0.12375(10) 0.95836(8) 0.02901(15) Uani 1 1 d . . .
C1 C 0.57810(11) 0.15637(9) 0.83996(8) 0.01463(11) Uani 1 1 d . . .
C2 C 0.53660(10) 0.06829(9) 0.66661(8) 0.01376(11) Uani 1 1 d . . .
C3 C 1.45441(11) 0.17385(9) 1.52441(8) 0.01585(12) Uani 1 1 d . . .
H3A H 1.4238 0.2907 1.5409 0.019 Uiso 1 1 calc R . .
C4 C 1.41748(10) 0.10773(9) 1.35876(8) 0.01386(11) Uani 1 1 d . . .
C5 C 1.34670(11) 0.23849(9) 1.21637(8) 0.01553(11) Uani 1 1 d . . .
O1W O 0.18442(10) 0.51630(9) 0.90181(9) 0.02853(14) Uani 1 1 d . . .
H1 H 0.1324 0.4343 0.9527 0.043 Uiso 1 1 d R . .
H2 H 0.1322 0.6055 0.9006 0.043 Uiso 1 1 d R . .
O2W O 1.04602(11) 0.09718(13) 0.77108(9) 0.03604(18) Uani 1 1 d . . .
H3 H 1.1595 0.1468 0.7849 0.054 Uiso 1 1 d R . .
H4 H 0.9753 0.1237 0.6679 0.054 Uiso 1 1 d R . .
O3W O 0.9014(3) 0.2303(3) 1.4252(2) 0.0456(4) Uani 0.50 1 d P . .
H5 H 0.9301 0.1429 1.4442 0.068 Uiso 0.50 1 d PR . .
H6 H 0.7776 0.2625 1.3721 0.068 Uiso 0.50 1 d PR . .
O4W O 0.8652(5) 0.4299(6) 1.5151(5) 0.1217(15) Uani 0.50 1 d P . .
H7 H 0.8746 0.5072 1.5988 0.183 Uiso 0.50 1 d PR . .
H8 H 0.7723 0.4079 1.4196 0.183 Uiso 0.50 1 d PR . .


_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 O2 2.0725(6) 2_667 ?
Mg1 O2 2.0725(6) . ?
Mg1 O1W 2.0774(7) 2_667 ?
Mg1 O1W 2.0774(7) . ?
Mg1 O1 2.0792(5) 2_667 ?
Mg1 O1 2.0792(5) . ?
Mg2 O4 2.0177(6) 2_757 ?
Mg2 O4 2.0177(6) . ?
Mg2 O3 2.0373(6) . ?
Mg2 O3 2.0373(6) 2_757 ?
Mg2 O2W 2.1366(7) 2_757 ?
Mg2 O2W 2.1366(7) . ?
O1 C1 1.2585(9) . ?
O2 C5 1.2516(9) 1_455 ?
O3 C5 1.2600(9) . ?
O4 C1 1.2493(9) . ?
C1 C2 1.5066(9) . ?
C2 C3 1.3979(9) 1_454 ?
C2 C4 1.4011(9) 2_757 ?
C3 C4 1.3909(9) . ?
C3 C2 1.3979(9) 1_656 ?
C3 H3A 0.9300 . ?
C4 C2 1.4011(9) 2_757 ?
C4 C5 1.5070(9) . ?
C5 O2 1.2516(9) 1_655 ?
O1W H1 0.8681 . ?
O1W H2 0.7749 . ?
O2W H3 0.8202 . ?
O2W H4 0.8653 . ?
O3W O4W 1.729(6) . ?
O3W H5 0.6977 . ?
O3W H6 0.8743 . ?
O4W H7 0.8833 . ?
O4W H8 0.8498 . ?

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 O2 180.0 2_667 . ?
O2 Mg1 O1W 92.39(3) 2_667 2_667 ?
O2 Mg1 O1W 87.61(3) . 2_667 ?
O2 Mg1 O1W 87.61(3) 2_667 . ?
O2 Mg1 O1W 92.39(3) . . ?
O1W Mg1 O1W 180.0 2_667 . ?
O2 Mg1 O1 90.87(2) 2_667 2_667 ?
O2 Mg1 O1 89.13(2) . 2_667 ?
O1W Mg1 O1 85.35(2) 2_667 2_667 ?
O1W Mg1 O1 94.65(2) . 2_667 ?
O2 Mg1 O1 89.13(2) 2_667 . ?
O2 Mg1 O1 90.87(2) . . ?
O1W Mg1 O1 94.65(2) 2_667 . ?
O1W Mg1 O1 85.35(2) . . ?
O1 Mg1 O1 180.0 2_667 . ?
O4 Mg2 O4 180.0 2_757 . ?
O4 Mg2 O3 89.78(3) 2_757 . ?
O4 Mg2 O3 90.22(3) . . ?
O4 Mg2 O3 90.22(3) 2_757 2_757 ?
O4 Mg2 O3 89.78(3) . 2_757 ?
O3 Mg2 O3 180.00(2) . 2_757 ?
O4 Mg2 O2W 93.36(3) 2_757 2_757 ?
O4 Mg2 O2W 86.64(3) . 2_757 ?
O3 Mg2 O2W 93.35(3) . 2_757 ?
O3 Mg2 O2W 86.65(3) 2_757 2_757 ?
O4 Mg2 O2W 86.64(3) 2_757 . ?
O4 Mg2 O2W 93.36(3) . . ?
O3 Mg2 O2W 86.65(3) . . ?
O3 Mg2 O2W 93.35(3) 2_757 . ?
O2W Mg2 O2W 180.0 2_757 . ?
C1 O1 Mg1 129.24(5) . . ?
C5 O2 Mg1 128.93(5) 1_455 . ?
C5 O3 Mg2 127.05(5) . . ?
C1 O4 Mg2 140.67(5) . . ?
O4 C1 O1 124.08(6) . . ?
O4 C1 C2 119.29(6) . . ?
O1 C1 C2 116.58(6) . . ?
C3 C2 C4 119.15(6) 1_454 2_757 ?
C3 C2 C1 116.74(6) 1_454 . ?
C4 C2 C1 124.07(6) 2_757 . ?
C4 C3 C2 121.38(6) . 1_656 ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 1_656 . ?
C3 C4 C2 119.48(6) . 2_757 ?
C3 C4 C5 116.70(6) . . ?
C2 C4 C5 123.59(6) 2_757 . ?
O2 C5 O3 124.73(7) 1_655 . ?
O2 C5 C4 115.29(6) 1_655 . ?
O3 C5 C4 119.94(6) . . ?
Mg1 O1W H1 105.7 . . ?
Mg1 O1W H2 122.4 . . ?
H1 O1W H2 110.5 . . ?
Mg2 O2W H3 114.5 . . ?
Mg2 O2W H4 139.7 . . ?
H3 O2W H4 104.0 . . ?
O4W O3W H5 143.3 . . ?
O4W O3W H6 70.9 . . ?
H5 O3W H6 126.4 . . ?
O3W O4W H7 156.0 . . ?
O3W O4W H8 69.2 . . ?
H7 O4W H8 131.6 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.101

# Attachment '1a.cif'

data_1a_0m
_database_code_depnum_ccdc_archive 'CCDC 707830'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H25 Mg7.50 O40'
_chemical_formula_weight         1327.93

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'
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                   10.3976(11)
_cell_length_b                   14.2349(17)
_cell_length_c                   17.490(2)
_cell_angle_alpha                75.880(3)
_cell_angle_beta                 74.787(3)
_cell_angle_gamma                84.955(4)
_cell_volume                     2421.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    7926

_cell_measurement_theta_min      2.48

_cell_measurement_theta_max      28.35

_exptl_crystal_description       columnar

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1350
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9291
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38189
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1052
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         28.47
_reflns_number_total             10954
_reflns_number_gt                6008
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2007)'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1375P)²+51.5423P] where P=(Fo²+2Fc²)/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         10954
_refine_ls_number_parameters     790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2205
_refine_ls_R_factor_gt           0.1443
_refine_ls_wR_factor_ref         0.4162
_refine_ls_wR_factor_gt          0.3676
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.5000 0.0000 0.0000 0.0229(11) Uani 1 2 d S . .
Mg2 Mg -0.3153(4) 0.6583(3) -0.48597(19) 0.0231(7) Uani 1 1 d . . .
Mg3 Mg 0.7186(3) 0.1373(2) 0.01847(17) 0.0201(7) Uani 1 1 d . . .
Mg4 Mg 0.2108(3) 0.1725(2) 0.01288(17) 0.0203(7) Uani 1 1 d . . .
Mg5 Mg -0.2913(3) 0.1653(2) -0.48905(17) 0.0181(7) Uani 1 1 d . . .
Mg6 Mg -0.1954(4) 0.3824(3) -0.5170(2) 0.0270(8) Uani 1 1 d . . .
Mg7 Mg -0.2117(3) 0.8735(3) -0.52235(18) 0.0230(8) Uani 1 1 d . . .
Mg8 Mg -0.2010(7) 0.3802(4) -0.0085(3) 0.076(2) Uani 1 1 d . . .
O1 O 0.5198(7) 0.1065(5) 0.0577(4) 0.0195(14) Uani 1 1 d . . .
O2 O 0.2849(8) -0.0234(5) 0.0420(4) 0.0324(19) Uani 1 1 d . . .
O3 O 0.5141(9) -0.0931(5) 0.1089(4) 0.0336(19) Uani 1 1 d . . .
O4 O -0.3958(7) 0.7990(5) -0.4701(4) 0.0266(16) Uani 1 1 d . . .
O5 O -0.1738(7) 0.7492(6) -0.5689(4) 0.0292(17) Uani 1 1 d . . .
O6 O -0.2799(8) 0.4944(5) -0.4588(4) 0.0265(16) Uani 1 1 d . . .
O7 O -0.2152(9) 0.6525(5) -0.3980(5) 0.0342(19) Uani 1 1 d . . .
O8 O -0.4099(7) 0.6557(6) -0.5732(4) 0.0307(18) Uani 1 1 d . . .
O9 O -0.4460(9) 0.5697(6) -0.3874(5) 0.0360(19) Uani 1 1 d . . .
O10 O 0.6788(8) 0.2300(6) -0.0804(4) 0.0298(17) Uani 1 1 d . . .
O11 O 0.6979(7) 0.2561(5) 0.0651(4) 0.0265(17) Uani 1 1 d . . .
O12 O 0.9195(9) 0.1360(9) -0.0170(4) 0.062(3) Uani 1 1 d . . .
O13 O 0.3157(8) 0.1687(6) 0.0993(4) 0.0337(19) Uani 1 1 d . . .
O14 O 0.1308(7) 0.1472(6) -0.0763(4) 0.0251(16) Uani 1 1 d . . .
O15 O 0.3724(8) 0.2223(6) -0.0740(4) 0.0319(18) Uani 1 1 d . . .
O16 O 0.1037(8) 0.2916(5) 0.0243(4) 0.0289(17) Uani 1 1 d . . .
O17 O 0.1124(10) 0.0611(6) 0.1000(4) 0.042(2) Uani 1 1 d . . .
O18 O -0.1480(9) 0.2652(6) -0.5722(4) 0.037(2) Uani 1 1 d . . .
O19 O -0.3783(7) 0.3013(5) -0.4701(4) 0.0199(14) Uani 1 1 d . . .
O20 O -0.1883(7) 0.1540(5) -0.4027(4) 0.0225(15) Uani 1 1 d . . .
O21 O -0.3897(7) 0.1663(6) -0.5739(4) 0.0300(17) Uani 1 1 d . . .
O22 O -0.4283(8) 0.0744(5) -0.3919(4) 0.0289(17) Uani 1 1 d . . .
O23 O -0.2893(10) -0.0160(6) -0.4627(4) 0.046(2) Uani 1 1 d . . .
O24 O -0.1306(8) 0.3053(5) -0.4185(4) 0.0305(17) Uani 1 1 d . . .
O25 O -0.1242(9) 0.1311(6) -0.6027(7) 0.053(3) Uani 1 1 d . . .
O26 O -0.1280(8) 0.6237(5) -0.6241(5) 0.0330(18) Uani 1 1 d . . .
O27 O -0.1442(8) 0.8014(6) -0.4271(4) 0.0309(17) Uani 1 1 d . . .
O28 O -0.0892(8) 0.3657(6) 0.0725(4) 0.0357(19) Uani 1 1 d . . .
O29 O -0.1978(9) 0.5206(6) -0.0387(5) 0.0364(19) Uani 1 1 d . . .
O30 O 0.6214(8) 0.3827(6) 0.1125(5) 0.0351(19) Uani 1 1 d . . .
O31 O 0.669(2) 0.3843(8) -0.0903(8) 0.131(8) Uani 1 1 d . . .
O32 O -0.3820(10) 0.5852(7) -0.0688(7) 0.063(3) Uani 1 1 d . . .
H32A H -0.4099 0.5332 -0.0689 0.094 Uiso 1 1 calc R . .
C1 C 0.4286(9) 0.1452(6) 0.1072(5) 0.0159(18) Uani 1 1 d . . .
C2 C 0.4591(10) 0.1565(7) 0.1841(5) 0.0168(18) Uani 1 1 d . . .
C3 C 0.1765(11) -0.0161(7) 0.0977(5) 0.024(2) Uani 1 1 d . . .
C4 C -0.4783(9) 0.8302(7) -0.3377(5) 0.0171(19) Uani 1 1 d . . .
C5 C 0.5028(10) 0.2507(7) -0.2676(5) 0.021(2) Uani 1 1 d . . .
H5A H 0.4553 0.2003 -0.2714 0.025 Uiso 1 1 calc R . .
C6 C 0.6178(10) 0.2968(7) 0.1188(5) 0.020(2) Uani 1 1 d . . .
C7 C 0.0131(10) 0.1460(9) -0.0793(5) 0.027(2) Uani 1 1 d . . .
C8 C -0.4975(10) 0.8210(7) -0.4175(5) 0.020(2) Uani 1 1 d . . .
C9 C -0.2094(11) 0.6526(8) -0.2315(6) 0.027(2) Uani 1 1 d . . .
H9A H -0.2882 0.6272 -0.2324 0.032 Uiso 1 1 calc R . .
C10 C 0.1181(10) -0.1016(7) 0.1654(5) 0.020(2) Uani 1 1 d . . .
C11 C -0.4780(9) 0.3232(6) -0.4165(5) 0.0156(18) Uani 1 1 d . . .
C12 C -0.0167(10) 0.1528(7) -0.1588(5) 0.0185(19) Uani 1 1 d . . .
C13 C 0.4058(11) 0.0866(7) 0.2542(5) 0.022(2) Uani 1 1 d . . .
H13A H 0.3612 0.0352 0.2496 0.027 Uiso 1 1 calc R . .
C14 C 0.0562(10) 0.2144(8) -0.2278(5) 0.022(2) Uani 1 1 d . . .
H14A H 0.1289 0.2457 -0.2246 0.027 Uiso 1 1 calc R . .
C15 C -0.1407(10) 0.2167(8) -0.3824(6) 0.024(2) Uani 1 1 d . . .
C16 C 0.4614(11) 0.1801(8) -0.1192(5) 0.026(2) Uani 1 1 d . . .
C17 C -0.3746(11) -0.0068(7) -0.3988(5) 0.024(2) Uani 1 1 d . . .
C18 C -0.1754(10) 0.6415(8) -0.1570(5) 0.023(2) Uani 1 1 d . . .
C19 C -0.1259(10) 0.7015(7) -0.3042(5) 0.022(2) Uani 1 1 d . . .
C20 C 0.0209(10) 0.3267(7) 0.0799(5) 0.021(2) Uani 1 1 d . . .
C21 C 0.5342(10) 0.2313(7) 0.1904(5) 0.019(2) Uani 1 1 d . . .
C22 C 0.6064(11) 0.3249(8) -0.1897(6) 0.027(2) Uani 1 1 d . . .
C23 C -0.0926(11) 0.2142(8) -0.6179(6) 0.027(2) Uani 1 1 d . . .
C24 C -0.0895(11) 0.1872(8) -0.3046(5) 0.025(2) Uani 1 1 d . . .
C25 C -0.2596(11) 0.5801(8) -0.0822(6) 0.028(2) Uani 1 1 d . . .
C26 C -0.1647(10) 0.7190(7) -0.3820(5) 0.021(2) Uani 1 1 d . . .
C27 C -0.4170(10) 0.9088(7) -0.3307(5) 0.0180(19) Uani 1 1 d . . .
C28 C 0.0222(9) 0.2300(7) -0.3009(5) 0.0165(18) Uani 1 1 d . . .
C29 C -0.5372(10) 0.7614(7) -0.2665(5) 0.022(2) Uani 1 1 d . . .
H29A H -0.5797 0.7092 -0.2715 0.026 Uiso 1 1 calc R . .
C30 C 0.1574(12) -0.1199(8) 0.2374(6) 0.031(3) Uani 1 1 d . . .
H30A H 0.2287 -0.0874 0.2409 0.037 Uiso 1 1 calc R . .
C31 C 0.0250(11) 0.7289(8) -0.2291(6) 0.027(2) Uani 1 1 d . . .
H31A H 0.1036 0.7544 -0.2279 0.033 Uiso 1 1 calc R . .
C32 C -0.0073(10) 0.7396(7) -0.3026(5) 0.022(2) Uani 1 1 d . . .
C33 C 0.5306(10) 0.2514(7) -0.1958(5) 0.020(2) Uani 1 1 d . . .
C34 C -0.1120(9) 0.7091(7) -0.6259(5) 0.0160(18) Uani 1 1 d . . .
C35 C 0.5462(9) 0.3264(7) -0.3353(5) 0.0178(19) Uani 1 1 d . . .
C36 C 0.6336(12) 0.4049(8) -0.2534(6) 0.031(3) Uani 1 1 d . . .
H36A H 0.6716 0.4588 -0.2478 0.037 Uiso 1 1 calc R . .
C37 C -0.0580(10) 0.6810(8) -0.1577(5) 0.021(2) Uani 1 1 d . . .
C38 C 0.6036(11) 0.4044(8) -0.3267(6) 0.029(2) Uani 1 1 d . . .
C39 C 0.6544(13) 0.3142(8) -0.1156(6) 0.034(3) Uani 1 1 d . . .
C40 C -0.3749(11) 0.4955(8) -0.3941(6) 0.027(2) Uani 1 1 d . . .
O1W O 0.7506(13) 0.0369(8) 0.1214(5) 0.072(4) Uani 1 1 d . . .
H1WA H 0.6711 0.0186 0.1435 0.108 Uiso 1 1 d R . .
H1WB H 0.7866 -0.0153 0.1080 0.108 Uiso 1 1 d R . .
O2W O -0.0266(9) 0.4564(6) -0.5692(5) 0.042(2) Uani 1 1 d . . .
H2WB H 0.0230 0.4294 -0.6052 0.063 Uiso 1 1 d R . .
H2WA H 0.0153 0.4561 -0.5334 0.063 Uiso 1 1 d R . .
O3W O -0.2767(9) 0.4589(6) -0.6132(5) 0.039(2) Uani 1 1 d . . .
H3WA H -0.2046 0.4865 -0.6415 0.058 Uiso 1 1 d R . .
H3WB H -0.3143 0.5094 -0.5986 0.058 Uiso 1 1 d R . .
O4W O -0.0445(9) 0.9478(7) -0.5769(6) 0.053(3) Uani 1 1 d . . .
H4WA H -0.0576 0.9930 -0.6162 0.080 Uiso 1 1 d R . .
H4WB H 0.0180 0.9099 -0.5944 0.080 Uiso 1 1 d R . .
O5W O -0.2915(10) 0.9498(7) -0.6176(5) 0.054(3) Uani 1 1 d . . .
H5WA H -0.2667 0.9066 -0.6449 0.081 Uiso 1 1 d R . .
H5WB H -0.3738 0.9371 -0.6067 0.081 Uiso 1 1 d R . .
O6W O -0.0401(18) 0.3602(10) -0.0932(7) 0.106(6) Uani 1 1 d . . .
H6WA H -0.0161 0.4186 -0.1124 0.159 Uiso 1 1 d R . .
H6WB H 0.0229 0.3369 -0.0712 0.159 Uiso 1 1 d R . .
O7W O 0.4743(7) 0.4884(5) -0.0593(4) 0.0278(16) Uani 1 1 d . . .
H7WA H 0.5071 0.4373 -0.0337 0.042 Uiso 1 1 d R . .
H7WB H 0.4124 0.5060 -0.0216 0.042 Uiso 1 1 d R . .
O8W O 0.355(2) 0.4239(19) -0.1105(15) 0.199(13) Uani 1 1 d . . .
H8WA H 0.2852 0.3949 -0.0817 0.299 Uiso 1 1 d R . .
H8WB H 0.4328 0.4146 -0.1068 0.299 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.067(6) 2_655 ?
Mg1 O1 2.067(6) . ?
Mg1 O3 2.071(7) 2_655 ?
Mg1 O3 2.071(7) . ?
Mg1 O2 2.192(8) . ?
Mg1 O2 2.192(8) 2_655 ?
Mg1 Mg3 3.251(3) 2_655 ?
Mg1 Mg3 3.251(3) . ?
Mg2 O8 2.029(8) . ?
Mg2 O7 2.056(8) . ?
Mg2 O5 2.060(8) . ?
Mg2 O9 2.102(8) . ?
Mg2 O4 2.156(8) . ?
Mg2 O6 2.280(8) . ?
Mg2 C40 2.499(11) . ?
Mg2 C34 2.770(9) . ?
Mg2 Mg7 3.197(5) . ?
Mg3 O12 2.016(9) . ?
Mg3 O10 2.017(8) . ?
Mg3 O11 2.021(8) . ?
Mg3 O1 2.051(7) . ?
Mg3 O1W 2.090(9) . ?
Mg3 O2 2.148(8) 2_655 ?
Mg3 Mg8 3.518(6) 1_655 ?
Mg3 H1WA 2.3795 . ?
Mg4 O16 1.967(8) . ?
Mg4 O15 1.994(8) . ?
Mg4 O17 2.042(8) . ?
Mg4 O14 2.064(7) . ?
Mg4 O13 2.072(8) . ?
Mg4 C3 2.735(11) . ?
Mg5 O21 2.009(8) . ?
Mg5 O20 2.038(7) . ?
Mg5 O19 2.128(7) . ?
Mg5 O22 2.138(8) . ?
Mg5 O18 2.141(8) . ?
Mg5 O25 2.391(10) . ?
Mg5 O23 2.508(9) . ?
Mg5 C23 2.622(11) . ?
Mg5 C17 2.648(10) . ?
Mg5 Mg6 3.215(5) . ?
Mg6 O2W 2.009(9) . ?
Mg6 O24 2.046(8) . ?
Mg6 O18 2.086(9) . ?
Mg6 O3W 2.103(9) . ?
Mg6 O6 2.104(8) . ?
Mg6 O19 2.174(7) . ?
Mg6 H3WA 2.3348 . ?
Mg7 O27 1.994(8) . ?
Mg7 O4W 2.003(9) . ?
Mg7 O23 2.086(9) 1_565 ?
Mg7 O5 2.087(8) . ?
Mg7 O5W 2.080(10) . ?
Mg7 O4 2.142(8) . ?
Mg7 H5WA 2.2899 . ?
Mg8 O29 1.940(10) . ?
Mg8 O6W 1.973(16) . ?
Mg8 O28 2.020(9) . ?
Mg8 O11 2.095(8) 1_455 ?
Mg8 O31 2.202(13) 1_455 ?
Mg8 O30 2.422(11) 1_455 ?
Mg8 C6 2.611(11) 1_455 ?
Mg8 Mg3 3.518(6) 1_455 ?
Mg8 H6WA 2.2721 . ?
O1 C1 1.288(10) . ?
O2 C3 1.298(12) . ?
O2 Mg3 2.148(8) 2_655 ?
O3 C16 1.220(13) 2_655 ?
O4 C8 1.278(11) . ?
O5 C34 1.269(11) . ?
O6 C40 1.294(12) . ?
O7 C26 1.241(12) . ?
O8 C11 1.226(12) 2_464 ?
O9 C40 1.246(14) . ?
O10 C39 1.244(13) . ?
O11 C6 1.296(11) . ?
O11 Mg8 2.095(8) 1_655 ?
O12 C7 1.245(11) 1_655 ?
O13 C1 1.225(12) . ?
O14 C7 1.240(12) . ?
O15 C16 1.262(13) . ?
O16 C20 1.288(11) . ?
O17 C3 1.238(14) . ?
O18 C23 1.210(13) . ?
O19 C11 1.275(10) . ?
O20 C15 1.221(12) . ?
O21 C8 1.213(12) 2_464 ?
O22 C17 1.258(13) . ?
O23 C17 1.259(11) . ?
O23 Mg7 2.085(9) 1_545 ?
O24 C15 1.265(13) . ?
O25 C23 1.203(13) . ?
O26 C34 1.233(12) . ?
O27 C26 1.244(12) . ?
O28 C20 1.252(13) . ?
O29 C25 1.248(14) . ?
O30 C6 1.204(12) . ?
O30 Mg8 2.422(11) 1_655 ?
O31 C39 1.221(15) . ?
O31 Mg8 2.202(13) 1_655 ?
O32 C25 1.231(15) . ?
O32 H32A 0.8200 . ?
C1 C2 1.508(11) . ?
C2 C13 1.394(12) . ?
C2 C21 1.417(12) . ?
C3 C10 1.517(12) . ?
C4 C27 1.381(12) . ?
C4 C29 1.413(12) . ?
C4 C8 1.499(12) . ?
C5 C33 1.363(13) . ?
C5 C35 1.396(12) . ?
C5 H5A 0.9300 . ?
C6 C21 1.482(12) . ?
C6 Mg8 2.611(11) 1_655 ?
C7 O12 1.245(11) 1_455 ?
C7 C12 1.481(12) . ?
C8 O21 1.213(12) 2_464 ?
C9 C19 1.396(13) . ?
C9 C18 1.408(13) . ?
C9 H9A 0.9300 . ?
C10 C12 1.377(13) 2 ?
C10 C30 1.382(14) . ?
C11 O8 1.226(12) 2_464 ?
C11 C35 1.518(12) 1_455 ?
C12 C10 1.377(13) 2 ?
C12 C14 1.386(11) . ?
C13 C27 1.390(12) 2_565 ?
C13 H13A 0.9300 . ?
C14 C28 1.377(12) . ?
C14 H14A 0.9300 . ?
C15 C24 1.540(14) . ?
C16 O3 1.220(13) 2_655 ?
C16 C33 1.518(12) . ?
C17 C27 1.474(12) 1_545 ?
C18 C37 1.383(14) . ?
C18 C25 1.488(13) . ?
C19 C32 1.399(14) . ?
C19 C26 1.478(13) . ?
C20 C37 1.487(13) 2_565 ?
C21 C29 1.368(12) 2_565 ?
C22 C36 1.375(14) . ?
C22 C33 1.404(13) . ?
C22 C39 1.477(14) . ?
C23 C32 1.537(13) 2_564 ?
C24 C28 1.380(13) . ?
C24 C30 1.390(13) 2 ?
C27 C13 1.390(12) 2_565 ?
C27 C17 1.474(12) 1_565 ?
C28 C34 1.495(11) 2_564 ?
C29 C21 1.368(12) 2_565 ?
C29 H29A 0.9300 . ?
C30 C24 1.390(13) 2 ?
C30 H30A 0.9300 . ?
C31 C37 1.375(13) . ?
C31 C32 1.383(13) . ?
C31 H31A 0.9300 . ?
C32 C23 1.537(13) 2_564 ?
C34 C28 1.495(11) 2_564 ?
C35 C38 1.363(14) . ?
C35 C11 1.518(12) 1_655 ?
C36 C38 1.399(15) . ?
C36 H36A 0.9300 . ?
C37 C20 1.487(13) 2_565 ?
C38 C40 1.512(15) 1_655 ?
C40 C38 1.512(15) 1_455 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8584 . ?
O2W H2WB 0.8500 . ?
O2W H2WA 0.8500 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WB 0.8500 . ?
O5W H5WA 0.8500 . ?
O5W H5WB 0.8522 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8477 . ?
O7W H7WA 0.8514 . ?
O7W H7WB 0.8601 . ?
O8W H8WA 0.8421 . ?
O8W H8WB 0.8260 . ?

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 180.0 2_655 . ?
O1 Mg1 O3 83.8(3) 2_655 2_655 ?
O1 Mg1 O3 96.2(3) . 2_655 ?
O1 Mg1 O3 96.2(3) 2_655 . ?
O1 Mg1 O3 83.8(3) . . ?
O3 Mg1 O3 179.999(1) 2_655 . ?
O1 Mg1 O2 78.6(3) 2_655 . ?
O1 Mg1 O2 101.4(3) . . ?
O3 Mg1 O2 93.6(3) 2_655 . ?
O3 Mg1 O2 86.4(3) . . ?
O1 Mg1 O2 101.4(3) 2_655 2_655 ?
O1 Mg1 O2 78.6(3) . 2_655 ?
O3 Mg1 O2 86.4(3) 2_655 2_655 ?
O3 Mg1 O2 93.6(3) . 2_655 ?
O2 Mg1 O2 180.0 . 2_655 ?
O1 Mg1 Mg3 37.69(19) 2_655 2_655 ?
O1 Mg1 Mg3 142.31(19) . 2_655 ?
O3 Mg1 Mg3 89.4(2) 2_655 2_655 ?
O3 Mg1 Mg3 90.6(2) . 2_655 ?
O2 Mg1 Mg3 40.99(19) . 2_655 ?
O2 Mg1 Mg3 139.01(19) 2_655 2_655 ?
O1 Mg1 Mg3 142.31(19) 2_655 . ?
O1 Mg1 Mg3 37.69(19) . . ?
O3 Mg1 Mg3 90.6(2) 2_655 . ?
O3 Mg1 Mg3 89.4(2) . . ?
O2 Mg1 Mg3 139.01(19) . . ?
O2 Mg1 Mg3 40.99(19) 2_655 . ?
Mg3 Mg1 Mg3 180.0 2_655 . ?
O8 Mg2 O7 176.5(4) . . ?
O8 Mg2 O5 91.1(3) . . ?
O7 Mg2 O5 89.8(3) . . ?
O8 Mg2 O9 97.8(3) . . ?
O7 Mg2 O9 81.4(4) . . ?
O5 Mg2 O9 171.0(4) . . ?
O8 Mg2 O4 94.3(3) . . ?
O7 Mg2 O4 89.2(3) . . ?
O5 Mg2 O4 77.9(3) . . ?
O9 Mg2 O4 99.9(3) . . ?
O8 Mg2 O6 92.6(3) . . ?
O7 Mg2 O6 84.1(3) . . ?
O5 Mg2 O6 120.8(3) . . ?
O9 Mg2 O6 60.4(3) . . ?
O4 Mg2 O6 159.9(3) . . ?
O8 Mg2 C40 99.9(4) . . ?
O7 Mg2 C40 77.7(3) . . ?
O5 Mg2 C40 149.3(4) . . ?
O9 Mg2 C40 29.9(3) . . ?
O4 Mg2 C40 129.0(3) . . ?
O6 Mg2 C40 31.0(3) . . ?
O8 Mg2 C34 78.7(3) . . ?
O7 Mg2 C34 100.8(3) . . ?
O5 Mg2 C34 25.4(3) . . ?
O9 Mg2 C34 159.0(3) . . ?
O4 Mg2 C34 101.0(3) . . ?
O6 Mg2 C34 98.9(3) . . ?
C40 Mg2 C34 129.8(3) . . ?
O8 Mg2 Mg7 106.7(3) . . ?
O7 Mg2 Mg7 76.0(2) . . ?
O5 Mg2 Mg7 39.9(2) . . ?
O9 Mg2 Mg7 134.5(3) . . ?
O4 Mg2 Mg7 41.8(2) . . ?
O6 Mg2 Mg7 151.1(3) . . ?
C40 Mg2 Mg7 152.0(3) . . ?
C34 Mg2 Mg7 65.3(2) . . ?
O12 Mg3 O10 99.2(4) . . ?
O12 Mg3 O11 96.4(4) . . ?
O10 Mg3 O11 84.6(3) . . ?
O12 Mg3 O1 167.5(5) . . ?
O10 Mg3 O1 88.1(3) . . ?
O11 Mg3 O1 94.4(3) . . ?
O12 Mg3 O1W 83.4(5) . . ?
O10 Mg3 O1W 176.8(5) . . ?
O11 Mg3 O1W 97.0(4) . . ?
O1 Mg3 O1W 89.0(4) . . ?
O12 Mg3 O2 90.2(4) . 2_655 ?
O10 Mg3 O2 86.9(3) . 2_655 ?
O11 Mg3 O2 170.0(4) . 2_655 ?
O1 Mg3 O2 80.0(3) . 2_655 ?
O1W Mg3 O2 91.2(4) . 2_655 ?
O12 Mg3 Mg1 131.9(4) . . ?
O10 Mg3 Mg1 85.5(3) . . ?
O11 Mg3 Mg1 131.7(3) . . ?
O1 Mg3 Mg1 38.03(17) . . ?
O1W Mg3 Mg1 91.4(4) . . ?
O2 Mg3 Mg1 42.0(2) 2_655 . ?
O12 Mg3 Mg8 76.2(4) . 1_655 ?
O10 Mg3 Mg8 64.4(2) . 1_655 ?
O11 Mg3 Mg8 31.9(2) . 1_655 ?
O1 Mg3 Mg8 116.3(3) . 1_655 ?
O1W Mg3 Mg8 118.3(4) . 1_655 ?
O2 Mg3 Mg8 145.1(2) 2_655 1_655 ?
Mg1 Mg3 Mg8 143.37(15) . 1_655 ?
O12 Mg3 H1WA 103.8 . . ?
O10 Mg3 H1WA 156.5 . . ?
O11 Mg3 H1WA 98.0 . . ?
O1 Mg3 H1WA 68.4 . . ?
O1W Mg3 H1WA 20.6 . . ?
O2 Mg3 H1WA 87.7 2_655 . ?
Mg1 Mg3 H1WA 75.2 . . ?
Mg8 Mg3 H1WA 126.5 1_655 . ?
O16 Mg4 O15 102.6(3) . . ?
O16 Mg4 O17 107.2(4) . . ?
O15 Mg4 O17 149.9(4) . . ?
O16 Mg4 O14 94.7(3) . . ?
O15 Mg4 O14 88.4(3) . . ?
O17 Mg4 O14 93.4(3) . . ?
O16 Mg4 O13 98.4(3) . . ?
O15 Mg4 O13 89.0(3) . . ?
O17 Mg4 O13 82.5(4) . . ?
O14 Mg4 O13 166.8(4) . . ?
O16 Mg4 C3 132.2(3) . . ?
O15 Mg4 C3 125.0(4) . . ?
O17 Mg4 C3 25.1(3) . . ?
O14 Mg4 C3 91.3(3) . . ?
O13 Mg4 C3 79.6(3) . . ?
O21 Mg5 O20 175.9(4) . . ?
O21 Mg5 O19 92.0(3) . . ?
O20 Mg5 O19 92.0(3) . . ?
O21 Mg5 O22 95.3(3) . . ?
O20 Mg5 O22 83.2(3) . . ?
O19 Mg5 O22 97.8(3) . . ?
O21 Mg5 O18 92.4(3) . . ?
O20 Mg5 O18 89.4(3) . . ?
O19 Mg5 O18 77.7(3) . . ?
O22 Mg5 O18 171.2(3) . . ?
O21 Mg5 O25 75.1(4) . . ?
O20 Mg5 O25 103.1(4) . . ?
O19 Mg5 O25 128.9(3) . . ?
O22 Mg5 O25 132.0(3) . . ?
O18 Mg5 O25 54.3(3) . . ?
O21 Mg5 O23 86.6(4) . . ?
O20 Mg5 O23 89.4(3) . . ?
O19 Mg5 O23 153.0(3) . . ?
O22 Mg5 O23 55.6(3) . . ?
O18 Mg5 O23 129.2(3) . . ?
O25 Mg5 O23 76.7(3) . . ?
O21 Mg5 C23 82.1(3) . . ?
O20 Mg5 C23 97.9(3) . . ?
O19 Mg5 C23 103.1(3) . . ?
O22 Mg5 C23 159.0(4) . . ?
O18 Mg5 C23 27.1(3) . . ?
O25 Mg5 C23 27.3(3) . . ?
O23 Mg5 C23 103.4(3) . . ?
O21 Mg5 C17 95.1(3) . . ?
O20 Mg5 C17 81.8(3) . . ?
O19 Mg5 C17 125.8(3) . . ?
O22 Mg5 C17 28.0(3) . . ?
O18 Mg5 C17 154.9(4) . . ?
O25 Mg5 C17 104.8(3) . . ?
O23 Mg5 C17 28.1(3) . . ?
C23 Mg5 C17 131.1(3) . . ?
O21 Mg5 Mg6 107.2(3) . . ?
O20 Mg5 Mg6 76.5(2) . . ?
O19 Mg5 Mg6 42.20(19) . . ?
O22 Mg5 Mg6 133.0(2) . . ?
O18 Mg5 Mg6 39.9(2) . . ?
O25 Mg5 Mg6 94.1(2) . . ?
O23 Mg5 Mg6 161.1(3) . . ?
C23 Mg5 Mg6 67.0(3) . . ?
C17 Mg5 Mg6 154.0(2) . . ?
O2W Mg6 O24 94.7(4) . . ?
O2W Mg6 O18 99.1(4) . . ?
O24 Mg6 O18 90.5(3) . . ?
O2W Mg6 O3W 89.4(4) . . ?
O24 Mg6 O3W 175.7(4) . . ?
O18 Mg6 O3W 90.2(4) . . ?
O2W Mg6 O6 90.6(4) . . ?
O24 Mg6 O6 93.1(3) . . ?
O18 Mg6 O6 169.4(4) . . ?
O3W Mg6 O6 85.6(3) . . ?
O2W Mg6 O19 175.5(4) . . ?
O24 Mg6 O19 88.8(3) . . ?
O18 Mg6 O19 77.9(3) . . ?
O3W Mg6 O19 87.2(3) . . ?
O6 Mg6 O19 92.2(3) . . ?
O2W Mg6 Mg5 137.2(3) . . ?
O24 Mg6 Mg5 75.2(2) . . ?
O18 Mg6 Mg5 41.1(2) . . ?
O3W Mg6 Mg5 102.6(3) . . ?
O6 Mg6 Mg5 130.7(2) . . ?
O19 Mg6 Mg5 41.09(19) . . ?
O2W Mg6 H3WA 68.4 . . ?
O24 Mg6 H3WA 163.0 . . ?
O18 Mg6 H3WA 90.7 . . ?
O3W Mg6 H3WA 21.3 . . ?
O6 Mg6 H3WA 88.8 . . ?
O19 Mg6 H3WA 108.1 . . ?
Mg5 Mg6 H3WA 115.9 . . ?
O27 Mg7 O4W 94.2(4) . . ?
O27 Mg7 O23 90.7(4) . 1_565 ?
O4W Mg7 O23 89.8(4) . 1_565 ?
O27 Mg7 O5 88.7(3) . . ?
O4W Mg7 O5 102.6(4) . . ?
O23 Mg7 O5 167.6(4) 1_565 . ?
O27 Mg7 O5W 177.0(4) . . ?
O4W Mg7 O5W 87.9(4) . . ?
O23 Mg7 O5W 87.2(4) 1_565 . ?
O5 Mg7 O5W 92.9(4) . . ?
O27 Mg7 O4 89.4(3) . . ?
O4W Mg7 O4 176.4(4) . . ?
O23 Mg7 O4 90.0(3) 1_565 . ?
O5 Mg7 O4 77.6(3) . . ?
O5W Mg7 O4 88.5(4) . . ?
O27 Mg7 Mg2 75.5(3) . . ?
O4W Mg7 Mg2 139.3(3) . . ?
O23 Mg7 Mg2 128.9(3) 1_565 . ?
O5 Mg7 Mg2 39.3(2) . . ?
O5W Mg7 Mg2 104.2(3) . . ?
O4 Mg7 Mg2 42.1(2) . . ?
O27 Mg7 H5WA 160.1 . . ?
O4W Mg7 H5WA 89.1 . . ?
O23 Mg7 H5WA 108.9 1_565 . ?
O5 Mg7 H5WA 71.4 . . ?
O5W Mg7 H5WA 21.8 . . ?
O4 Mg7 H5WA 87.5 . . ?
Mg2 Mg7 H5WA 89.2 . . ?
O29 Mg8 O6W 95.5(5) . . ?
O29 Mg8 O28 95.1(4) . . ?
O6W Mg8 O28 90.2(5) . . ?
O29 Mg8 O11 147.3(6) . 1_455 ?
O6W Mg8 O11 117.0(6) . 1_455 ?
O28 Mg8 O11 88.2(4) . 1_455 ?
O29 Mg8 O31 89.2(4) . 1_455 ?
O6W Mg8 O31 91.9(7) . 1_455 ?
O28 Mg8 O31 175.0(5) . 1_455 ?
O11 Mg8 O31 86.8(4) 1_455 1_455 ?
O29 Mg8 O30 91.6(4) . 1_455 ?
O6W Mg8 O30 169.3(5) . 1_455 ?
O28 Mg8 O30 81.2(4) . 1_455 ?
O11 Mg8 O30 56.8(3) 1_455 1_455 ?
O31 Mg8 O30 96.2(6) 1_455 1_455 ?
O29 Mg8 C6 118.6(5) . 1_455 ?
O6W Mg8 C6 145.7(6) . 1_455 ?
O28 Mg8 C6 83.7(4) . 1_455 ?
O11 Mg8 C6 29.4(3) 1_455 1_455 ?
O31 Mg8 C6 92.1(5) 1_455 1_455 ?
O30 Mg8 C6 27.3(3) 1_455 1_455 ?
O29 Mg8 Mg3 163.7(3) . 1_455 ?
O6W Mg8 Mg3 88.8(5) . 1_455 ?
O28 Mg8 Mg3 100.7(3) . 1_455 ?
O11 Mg8 Mg3 30.7(2) 1_455 1_455 ?
O31 Mg8 Mg3 74.9(3) 1_455 1_455 ?
O30 Mg8 Mg3 86.6(2) 1_455 1_455 ?
C6 Mg8 Mg3 59.6(2) 1_455 1_455 ?
O29 Mg8 H6WA 74.0 . . ?
O6W Mg8 H6WA 21.7 . . ?
O28 Mg8 H6WA 89.9 . . ?
O11 Mg8 H6WA 138.6 1_455 . ?
O31 Mg8 H6WA 93.6 1_455 . ?
O30 Mg8 H6WA 162.4 1_455 . ?
C6 Mg8 H6WA 166.3 1_455 . ?
Mg3 Mg8 H6WA 110.1 1_455 . ?
C1 O1 Mg3 127.5(6) . . ?
C1 O1 Mg1 128.2(6) . . ?
Mg3 O1 Mg1 104.3(3) . . ?
C3 O2 Mg3 113.4(6) . 2_655 ?
C3 O2 Mg1 146.2(7) . . ?
Mg3 O2 Mg1 97.0(3) 2_655 . ?
C16 O3 Mg1 125.7(6) 2_655 . ?
C8 O4 Mg7 128.3(7) . . ?
C8 O4 Mg2 129.4(6) . . ?
Mg7 O4 Mg2 96.1(3) . . ?
C34 O5 Mg2 110.4(6) . . ?
C34 O5 Mg7 148.5(6) . . ?
Mg2 O5 Mg7 100.9(3) . . ?
C40 O6 Mg6 132.1(7) . . ?
C40 O6 Mg2 83.9(6) . . ?
Mg6 O6 Mg2 141.1(3) . . ?
C26 O7 Mg2 129.4(7) . . ?
C11 O8 Mg2 136.0(6) 2_464 . ?
C40 O9 Mg2 93.0(6) . . ?
C39 O10 Mg3 149.2(7) . . ?
C6 O11 Mg3 141.9(6) . . ?
C6 O11 Mg8 97.9(6) . 1_655 ?
Mg3 O11 Mg8 117.4(4) . 1_655 ?
C7 O12 Mg3 141.3(8) 1_655 . ?
C1 O13 Mg4 136.7(6) . . ?
C7 O14 Mg4 130.7(6) . . ?
C16 O15 Mg4 131.5(7) . . ?
C20 O16 Mg4 139.3(7) . . ?
C3 O17 Mg4 110.6(7) . . ?
C23 O18 Mg6 161.7(8) . . ?
C23 O18 Mg5 99.2(7) . . ?
Mg6 O18 Mg5 99.0(3) . . ?
C11 O19 Mg5 131.7(6) . . ?
C11 O19 Mg6 123.8(6) . . ?
Mg5 O19 Mg6 96.7(3) . . ?
C15 O20 Mg5 130.4(7) . . ?
C8 O21 Mg5 138.9(6) 2_464 . ?
C17 O22 Mg5 99.2(6) . . ?
C17 O23 Mg7 137.6(7) . 1_545 ?
C17 O23 Mg5 82.2(6) . . ?
Mg7 O23 Mg5 139.6(3) 1_545 . ?
C15 O24 Mg6 131.2(7) . . ?
C23 O25 Mg5 87.1(7) . . ?
C26 O27 Mg7 133.0(7) . . ?
C20 O28 Mg8 135.9(7) . . ?
C25 O29 Mg8 130.3(8) . . ?
C6 O30 Mg8 85.1(6) . 1_655 ?
C39 O31 Mg8 122.6(12) . 1_655 ?
C25 O32 H32A 109.5 . . ?
O13 C1 O1 125.4(8) . . ?
O13 C1 C2 116.8(8) . . ?
O1 C1 C2 117.7(9) . . ?
C13 C2 C21 118.7(8) . . ?
C13 C2 C1 115.6(8) . . ?
C21 C2 C1 125.7(8) . . ?
O17 C3 O2 122.8(9) . . ?
O17 C3 C10 114.6(8) . . ?
O2 C3 C10 122.6(9) . . ?
O17 C3 Mg4 44.3(5) . . ?
O2 C3 Mg4 78.6(6) . . ?
C10 C3 Mg4 158.4(7) . . ?
C27 C4 C29 119.2(8) . . ?
C27 C4 C8 122.0(8) . . ?
C29 C4 C8 118.5(8) . . ?
C33 C5 C35 119.3(9) . . ?
C33 C5 H5A 120.3 . . ?
C35 C5 H5A 120.3 . . ?
O30 C6 O11 120.2(9) . . ?
O30 C6 C21 122.9(8) . . ?
O11 C6 C21 116.6(8) . . ?
O30 C6 Mg8 67.5(6) . 1_655 ?
O11 C6 Mg8 52.6(5) . 1_655 ?
C21 C6 Mg8 167.9(7) . 1_655 ?
O14 C7 O12 121.8(9) . 1_455 ?
O14 C7 C12 119.2(8) . . ?
O12 C7 C12 118.9(10) 1_455 . ?
O21 C8 O4 125.4(9) 2_464 . ?
O21 C8 C4 116.5(8) 2_464 . ?
O4 C8 C4 118.1(9) . . ?
C19 C9 C18 120.6(9) . . ?
C19 C9 H9A 119.7 . . ?
C18 C9 H9A 119.7 . . ?
C12 C10 C30 120.5(8) 2 . ?
C12 C10 C3 120.4(8) 2 . ?
C30 C10 C3 118.7(8) . . ?
O8 C11 O19 124.7(8) 2_464 . ?
O8 C11 C35 118.2(8) 2_464 1_455 ?
O19 C11 C35 117.1(9) . 1_455 ?
C10 C12 C14 119.1(8) 2 . ?
C10 C12 C7 121.6(8) 2 . ?
C14 C12 C7 119.3(8) . . ?
C27 C13 C2 122.3(8) 2_565 . ?
C27 C13 H13A 118.8 2_565 . ?
C2 C13 H13A 118.8 . . ?
C28 C14 C12 120.7(9) . . ?
C28 C14 H14A 119.6 . . ?
C12 C14 H14A 119.6 . . ?
O20 C15 O24 126.3(10) . . ?
O20 C15 C24 118.0(9) . . ?
O24 C15 C24 115.7(9) . . ?
O3 C16 O15 127.0(9) 2_655 . ?
O3 C16 C33 121.8(9) 2_655 . ?
O15 C16 C33 111.0(9) . . ?
O22 C17 O23 120.9(9) . . ?
O22 C17 C27 118.1(8) . 1_545 ?
O23 C17 C27 121.0(9) . 1_545 ?
O22 C17 Mg5 52.9(5) . . ?
O23 C17 Mg5 69.7(6) . . ?
C27 C17 Mg5 164.5(7) 1_545 . ?
C37 C18 C9 118.2(9) . . ?
C37 C18 C25 122.6(9) . . ?
C9 C18 C25 118.9(9) . . ?
C9 C19 C32 119.5(9) . . ?
C9 C19 C26 121.0(9) . . ?
C32 C19 C26 119.4(8) . . ?
O28 C20 O16 123.9(9) . . ?
O28 C20 C37 118.3(8) . 2_565 ?
O16 C20 C37 117.8(9) . 2_565 ?
C29 C21 C2 118.1(8) 2_565 . ?
C29 C21 C6 118.6(8) 2_565 . ?
C2 C21 C6 123.1(7) . . ?
C36 C22 C33 118.6(9) . . ?
C36 C22 C39 122.1(9) . . ?
C33 C22 C39 119.3(9) . . ?
O25 C23 O18 119.2(10) . . ?
O25 C23 C32 122.0(10) . 2_564 ?
O18 C23 C32 118.6(9) . 2_564 ?
O25 C23 Mg5 65.6(7) . . ?
O18 C23 Mg5 53.7(6) . . ?
C32 C23 Mg5 169.0(8) 2_564 . ?
C28 C24 C30 120.0(9) . 2 ?
C28 C24 C15 119.8(8) . . ?
C30 C24 C15 120.3(9) 2 . ?
O32 C25 O29 123.6(10) . . ?
O32 C25 C18 120.6(11) . . ?
O29 C25 C18 115.6(10) . . ?
O7 C26 O27 124.7(9) . . ?
O7 C26 C19 119.1(9) . . ?
O27 C26 C19 116.1(9) . . ?
C4 C27 C13 118.6(8) . 2_565 ?
C4 C27 C17 123.3(8) . 1_565 ?
C13 C27 C17 117.8(8) 2_565 1_565 ?
C14 C28 C24 119.5(8) . . ?
C14 C28 C34 117.7(8) . 2_564 ?
C24 C28 C34 122.8(8) . 2_564 ?
C21 C29 C4 122.5(9) 2_565 . ?
C21 C29 H29A 118.8 2_565 . ?
C4 C29 H29A 118.8 . . ?
C10 C30 C24 119.5(9) . 2 ?
C10 C30 H30A 120.2 . . ?
C24 C30 H30A 120.2 2 . ?
C37 C31 C32 120.6(9) . . ?
C37 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C31 C32 C19 119.6(9) . . ?
C31 C32 C23 119.6(9) . 2_564 ?
C19 C32 C23 120.7(8) . 2_564 ?
C5 C33 C22 121.1(8) . . ?
C5 C33 C16 118.7(8) . . ?
C22 C33 C16 119.5(8) . . ?
O26 C34 O5 122.3(8) . . ?
O26 C34 C28 119.6(8) . 2_564 ?
O5 C34 C28 118.0(8) . 2_564 ?
O26 C34 Mg2 78.4(5) . . ?
O5 C34 Mg2 44.2(4) . . ?
C28 C34 Mg2 160.4(6) 2_564 . ?
C38 C35 C5 119.6(9) . . ?
C38 C35 C11 120.8(8) . 1_655 ?
C5 C35 C11 119.5(8) . 1_655 ?
C22 C36 C38 119.4(10) . . ?
C22 C36 H36A 120.3 . . ?
C38 C36 H36A 120.3 . . ?
C31 C37 C18 121.5(8) . . ?
C31 C37 C20 118.8(8) . 2_565 ?
C18 C37 C20 119.7(8) . 2_565 ?
C35 C38 C36 120.9(9) . . ?
C35 C38 C40 120.3(9) . 1_655 ?
C36 C38 C40 118.6(9) . 1_655 ?
O31 C39 O10 122.1(11) . . ?
O31 C39 C22 121.5(11) . . ?
O10 C39 C22 116.4(10) . . ?
O9 C40 O6 120.9(10) . . ?
O9 C40 C38 121.0(9) . 1_455 ?
O6 C40 C38 118.1(10) . 1_455 ?
O9 C40 Mg2 57.1(5) . . ?
O6 C40 Mg2 65.1(5) . . ?
C38 C40 Mg2 167.7(8) 1_455 . ?
Mg3 O1W H1WA 99.2 . . ?
Mg3 O1W H1WB 109.9 . . ?
H1WA O1W H1WB 100.1 . . ?
Mg6 O2W H2WB 109.7 . . ?
Mg6 O2W H2WA 109.6 . . ?
H2WB O2W H2WA 108.3 . . ?
Mg6 O3W H3WA 94.9 . . ?
Mg6 O3W H3WB 105.6 . . ?
H3WA O3W H3WB 95.1 . . ?
Mg7 O4W H4WA 109.9 . . ?
Mg7 O4W H4WB 109.7 . . ?
H4WA O4W H4WB 109.9 . . ?
Mg7 O5W H5WA 93.2 . . ?
Mg7 O5W H5WB 109.2 . . ?
H5WA O5W H5WB 93.6 . . ?
Mg8 O6W H6WA 99.4 . . ?
Mg8 O6W H6WB 109.7 . . ?
H6WA O6W H6WB 100.3 . . ?
H7WA O7W H7WB 102.9 . . ?
H8WA O8W H8WB 130.2 . . ?

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.906
_refine_diff_density_max         2.275
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.204

# Attachment '2.cif'

data_mg_0m
_database_code_depnum_ccdc_archive 'CCDC 707831'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H14 Mg2 O14'
_chemical_formula_weight         406.84

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'
O O 0.0106 0.0060 '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                   5.9502(2)
_cell_length_b                   7.4323(2)
_cell_length_c                   8.9898(3)
_cell_angle_alpha                104.787(2)
_cell_angle_beta                 106.197(2)
_cell_angle_gamma                97.590(2)
_cell_volume                     360.18(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5276

_cell_measurement_theta_min      2.91

_cell_measurement_theta_max      33.57

_exptl_crystal_description       lamellar

_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             210
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_T_max  0.9875
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8916
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         34.05
_reflns_number_total             2605
_reflns_number_gt                2166
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2007)'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0589P)²+0.0837P] where P=(Fo²+2Fc²)/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         2605
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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 0.00164(6) 0.82152(5) 0.68231(4) 0.01471(11) Uani 1 1 d . . .
O1 O 0.17833(16) 1.06161(11) 0.66686(10) 0.02314(19) Uani 1 1 d . . .
O2 O -0.20846(14) 0.69992(11) 0.43908(9) 0.01714(16) Uani 1 1 d . . .
O3 O -0.15554(16) 0.60648(12) 0.74143(11) 0.0244(2) Uani 1 1 d . . .
O4 O -0.27353(16) 0.29221(12) 0.67144(10) 0.02101(18) Uani 1 1 d . . .
O1W O 0.23685(19) 0.90656(18) 0.93087(12) 0.0402(3) Uani 1 1 d . . .
H1 H 0.2121 0.9323 1.0242 0.060 Uiso 1 1 d R . .
H2 H 0.3535 0.9957 0.9546 0.060 Uiso 1 1 d R . .
O2W O 0.27087(14) 0.69558(11) 0.62186(10) 0.01880(17) Uani 1 1 d . . .
H3 H 0.2580 0.6959 0.5287 0.028 Uiso 1 1 d R . .
H4 H 0.2686 0.5803 0.6147 0.028 Uiso 1 1 d R . .
O3W O -0.26321(15) 0.96171(12) 0.74018(10) 0.02205(18) Uani 1 1 d . . .
H5 H -0.2915 1.0626 0.7150 0.033 Uiso 1 1 d R . .
H6 H -0.3901 0.8870 0.7059 0.033 Uiso 1 1 d R . .
C1 C -0.24591(18) 0.76869(14) 0.32247(12) 0.01323(19) Uani 1 1 d . . .
C2 C -0.61728(18) 0.36829(14) 0.84523(12) 0.01298(18) Uani 1 1 d . . .
C3 C -0.27725(18) 0.61337(15) 1.03321(12) 0.01455(19) Uani 1 1 d . . .
H3A H -0.1280 0.6903 1.0552 0.017 Uiso 1 1 calc R . .
C4 C -0.39072(18) 0.48214(14) 0.87929(12) 0.01286(18) Uani 1 1 d . . .
C5 C -0.26434(18) 0.45875(15) 0.75387(12) 0.01386(19) Uani 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 2.0053(9) . ?
Mg1 O3 2.0069(9) . ?
Mg1 O2 2.0805(8) . ?
Mg1 O2W 2.0880(9) . ?
Mg1 O3W 2.1105(9) . ?
Mg1 O1W 2.1569(10) . ?
O1 C1 1.2427(13) 2_576 ?
O2 C1 1.2582(12) . ?
O3 C5 1.2460(13) . ?
O4 C5 1.2552(13) . ?
O1W H1 0.8699 . ?
O1W H2 0.8307 . ?
O2W H3 0.8205 . ?
O2W H4 0.8404 . ?
O3W H5 0.8604 . ?
O3W H6 0.8037 . ?
C1 O1 1.2427(13) 2_576 ?
C1 C2 1.5116(14) 2_466 ?
C2 C3 1.3913(14) 2_467 ?
C2 C4 1.4012(14) . ?
C2 C1 1.5116(14) 2_466 ?
C3 C2 1.3913(14) 2_467 ?
C3 C4 1.3920(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.5081(14) . ?

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 O3 169.54(4) . . ?
O1 Mg1 O2 98.92(4) . . ?
O3 Mg1 O2 91.08(4) . . ?
O1 Mg1 O2W 86.20(4) . . ?
O3 Mg1 O2W 97.44(4) . . ?
O2 Mg1 O2W 87.26(3) . . ?
O1 Mg1 O3W 90.77(4) . . ?
O3 Mg1 O3W 85.65(4) . . ?
O2 Mg1 O3W 92.66(4) . . ?
O2W Mg1 O3W 176.91(4) . . ?
O1 Mg1 O1W 86.36(4) . . ?
O3 Mg1 O1W 84.12(4) . . ?
O2 Mg1 O1W 171.19(4) . . ?
O2W Mg1 O1W 86.05(4) . . ?
O3W Mg1 O1W 94.34(4) . . ?
C1 O1 Mg1 162.65(9) 2_576 . ?
C1 O2 Mg1 130.75(7) . . ?
C5 O3 Mg1 170.63(8) . . ?
Mg1 O1W H1 133.3 . . ?
Mg1 O1W H2 115.1 . . ?
H1 O1W H2 98.5 . . ?
Mg1 O2W H3 106.4 . . ?
Mg1 O2W H4 120.4 . . ?
H3 O2W H4 102.0 . . ?
Mg1 O3W H5 123.2 . . ?
Mg1 O3W H6 109.6 . . ?
H5 O3W H6 106.1 . . ?
O1 C1 O2 125.72(10) 2_576 . ?
O1 C1 C2 117.43(9) 2_576 2_466 ?
O2 C1 C2 116.85(9) . 2_466 ?
C3 C2 C4 119.31(9) 2_467 . ?
C3 C2 C1 119.15(9) 2_467 2_466 ?
C4 C2 C1 121.50(9) . 2_466 ?
C2 C3 C4 121.30(9) 2_467 . ?
C2 C3 H3A 119.3 2_467 . ?
C4 C3 H3A 119.3 . . ?
C3 C4 C2 119.38(9) . . ?
C3 C4 C5 119.67(9) . . ?
C2 C4 C5 120.90(9) . . ?
O3 C5 O4 124.84(10) . . ?
O3 C5 C4 117.44(9) . . ?
O4 C5 C4 117.71(9) . . ?

_diffrn_measured_fraction_theta_max 0.885
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.072

# Attachment '3.cif'

data_mg_0m3
_database_code_depnum_ccdc_archive 'CCDC 707832'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H18 Mg2 O16'
_chemical_formula_weight         442.86

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'
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   P2(1)/n

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

_cell_length_a                   5.0655(2)
_cell_length_b                   14.4318(5)
_cell_length_c                   11.3303(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.255(2)
_cell_angle_gamma                90.00
_cell_volume                     817.51(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    1568
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      26.01

_exptl_crystal_description       acicular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             460
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9651
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8999
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.28
_reflns_number_total             1984
_reflns_number_gt                1205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 (Bruker, 2007)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2007)'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)²+0.0000P] where P=(Fo²+2Fc²)/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         1984
_refine_ls_number_parameters     127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1396
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_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 0.08333(17) 0.13800(7) 0.15080(8) 0.0184(3) Uani 1 1 d . . .
O1 O 0.3625(4) 0.03136(15) 0.16913(16) 0.0216(5) Uani 1 1 d . . .
O2 O -0.0932(4) 0.08480(14) 0.28311(17) 0.0215(5) Uani 1 1 d . . .
O3 O 0.5778(5) -0.10072(15) 0.21154(18) 0.0351(6) Uani 1 1 d . . .
O4 O -0.0092(4) 0.17642(14) 0.44260(19) 0.0269(5) Uani 1 1 d . . .
C1 C 0.4816(5) -0.0269(2) 0.2433(2) 0.0186(6) Uani 1 1 d . . .
C2 C 0.4991(5) -0.00976(19) 0.3760(2) 0.0154(6) Uani 1 1 d . . .
C3 C 0.3255(5) -0.06148(19) 0.4349(2) 0.0167(6) Uani 1 1 d . . .
H3A H 0.2077 -0.1029 0.3909 0.020 Uiso 1 1 calc R . .
C4 C 0.6759(5) 0.05264(19) 0.4425(2) 0.0145(6) Uani 1 1 d . . .
C5 C -0.1260(5) 0.1090(2) 0.3855(3) 0.0163(6) Uani 1 1 d . . .
O1W O -0.2083(4) 0.06441(15) 0.04638(17) 0.0287(6) Uani 1 1 d . . .
H1 H -0.2170 0.0575 -0.0250 0.043 Uiso 1 1 d R . .
H2 H -0.3291 0.0439 0.0879 0.043 Uiso 1 1 d R . .
O2W O -0.1787(4) 0.25393(14) 0.1419(2) 0.0262(5) Uani 1 1 d . . .
H3 H -0.2650 0.2734 0.0728 0.039 Uiso 1 1 d R . .
H4 H -0.1341 0.3033 0.1826 0.039 Uiso 1 1 d R . .
O3W O 0.3523(4) 0.22455(16) 0.2536(2) 0.0346(6) Uani 1 1 d . . .
H5 H 0.3315 0.2333 0.3210 0.052 Uiso 1 1 d R . .
H6 H 0.5089 0.2422 0.2462 0.052 Uiso 1 1 d R . .
O4W O 0.2107(4) 0.17563(14) -0.00860(19) 0.0283(5) Uani 1 1 d . . .
H7 H 0.3005 0.2262 -0.0281 0.042 Uiso 1 1 d R . .
H8 H 0.2647 0.1334 -0.0656 0.042 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2 2.017(2) . ?
Mg1 O1W 2.037(2) . ?
Mg1 O3W 2.065(2) . ?
Mg1 O1 2.078(2) . ?
Mg1 O4W 2.085(2) . ?
Mg1 O2W 2.128(2) . ?
O1 C1 1.271(3) . ?
O2 C5 1.248(3) . ?
O3 C1 1.249(3) . ?
O4 C5 1.262(3) . ?
C1 C2 1.512(4) . ?
C2 C4 1.401(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.397(4) 3_656 ?
C3 H3A 0.9300 . ?
C4 C3 1.397(4) 3_656 ?
C4 C5 1.514(4) 1_655 ?
C5 C4 1.514(4) 1_455 ?
O1W H1 0.8096 . ?
O1W H2 0.8804 . ?
O2W H3 0.8786 . ?
O2W H4 0.8592 . ?
O3W H5 0.7980 . ?
O3W H6 0.8502 . ?
O4W H7 0.9054 . ?
O4W H8 0.9589 . ?

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 O1W 82.32(8) . . ?
O2 Mg1 O3W 98.17(10) . . ?
O1W Mg1 O3W 173.94(10) . . ?
O2 Mg1 O1 91.13(8) . . ?
O1W Mg1 O1 95.17(9) . . ?
O3W Mg1 O1 90.86(9) . . ?
O2 Mg1 O4W 168.21(10) . . ?
O1W Mg1 O4W 85.94(9) . . ?
O3W Mg1 O4W 93.62(9) . . ?
O1 Mg1 O4W 88.80(8) . . ?
O2 Mg1 O2W 89.25(9) . . ?
O1W Mg1 O2W 89.64(9) . . ?
O3W Mg1 O2W 84.33(9) . . ?
O1 Mg1 O2W 175.18(9) . . ?
O4W Mg1 O2W 91.81(9) . . ?
C1 O1 Mg1 143.07(18) . . ?
C5 O2 Mg1 136.53(19) . . ?
O3 C1 O1 122.7(3) . . ?
O3 C1 C2 117.6(3) . . ?
O1 C1 C2 119.7(3) . . ?
C4 C2 C3 118.9(2) . . ?
C4 C2 C1 124.7(2) . . ?
C3 C2 C1 116.4(2) . . ?
C4 C3 C2 121.9(3) 3_656 . ?
C4 C3 H3A 119.0 3_656 . ?
C2 C3 H3A 119.0 . . ?
C3 C4 C2 119.2(2) 3_656 . ?
C3 C4 C5 119.0(2) 3_656 1_655 ?
C2 C4 C5 121.8(2) . 1_655 ?
O2 C5 O4 124.8(2) . . ?
O2 C5 C4 116.3(3) . 1_455 ?
O4 C5 C4 118.9(2) . 1_455 ?
Mg1 O1W H1 124.2 . . ?
Mg1 O1W H2 111.5 . . ?
H1 O1W H2 124.2 . . ?
Mg1 O2W H3 120.7 . . ?
Mg1 O2W H4 121.2 . . ?
H3 O2W H4 105.3 . . ?
Mg1 O3W H5 117.4 . . ?
Mg1 O3W H6 131.9 . . ?
H5 O3W H6 108.4 . . ?
Mg1 O4W H7 131.2 . . ?
Mg1 O4W H8 125.4 . . ?
H7 O4W H8 98.0 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.124


