# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

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#  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.
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#  fide research purposes only. It may contain copyright material
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data_alfa_Mg-formate

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'alfa-Magnesium formate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H13 Mg3 O13'
_chemical_formula_weight         414.13

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.416(2)
_cell_length_b                   10.013(2)
_cell_length_c                   14.914(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.44(3)
_cell_angle_gamma                90
_cell_volume                     1704.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    8788
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      32.12

_exptl_crystal_description       cubic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.244
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9856
_exptl_absorpt_correction_T_max  0.9913
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            31145
_diffrn_reflns_av_unetI/netI     0.1108
_diffrn_reflns_av_R_equivalents  0.1568
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.220
_diffrn_reflns_theta_max         32.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5849
_reflns_number_gt                3415
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5849
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0952
_refine_ls_wR_factor_ref         0.2249
_refine_ls_wR_factor_gt          0.1949
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.76112(10) 0.87882(12) 0.19528(8) 0.0139(3) Uani 1 1 d . . . . .
Mg2 Mg 0.75511(10) 0.57317(12) 0.13528(8) 0.0125(3) Uani 1 1 d . . . . .
Mg3 Mg 1.0000 0.5000 0.0000 0.0160(4) Uani 1 2 d S . P . .
Mg4 Mg 0.5000 0.5000 0.0000 0.0157(4) Uani 1 2 d S . P . .
O1 O 0.6526(2) 0.9128(3) 0.30599(18) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.6593(2) 0.7503(3) 0.11493(17) 0.0172(5) Uani 1 1 d . . . . .
O3 O 0.8050(2) 0.6909(3) 0.24914(17) 0.0171(5) Uani 1 1 d . . . . .
O4 O 0.8704(2) 0.9843(3) 0.28360(17) 0.0167(5) Uani 1 1 d . . . . .
O5 O 0.6843(2) 0.4745(3) 0.02453(17) 0.0168(5) Uani 1 1 d . . . . .
O6 O 0.8965(2) 0.8621(3) 0.10865(19) 0.0216(6) Uani 1 1 d . . . . .
O7 O 0.6935(3) 1.0465(3) 0.13575(19) 0.0232(6) Uani 1 1 d . . . . .
O8 O 0.9026(2) 0.6461(3) 0.06965(18) 0.0165(5) Uani 1 1 d . . . . .
O9 O 0.4631(2) 0.4878(3) 0.13435(18) 0.0242(6) Uani 1 1 d . . . . .
O10 O 0.5215(2) 0.7036(3) 0.0097(2) 0.0235(6) Uani 1 1 d . . . . .
O11 O 1.1520(2) 0.5913(3) 0.0420(2) 0.0275(7) Uani 1 1 d . . . . .
O12 O 1.0039(2) 0.3764(3) 0.1104(2) 0.0268(7) Uani 1 1 d . . . . .
C1 C 0.9394(3) 0.7659(4) 0.0691(3) 0.0204(8) Uani 1 1 d . . . . .
H1 H 1.0053 0.7830 0.0356 0.024 Uiso 1 1 calc R U . . .
C2 C 0.9810(3) 0.9732(4) 0.2946(3) 0.0199(8) Uani 1 1 d . . . . .
H2 H 1.0236 0.9519 0.2442 0.024 Uiso 1 1 calc R U . . .
C3 C 0.8219(4) 0.6587(4) 0.3311(3) 0.0212(8) Uani 1 1 d . . . . .
H3 H 0.8482 0.7257 0.3698 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5776(3) 0.7826(4) 0.0578(3) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.5593 0.8728 0.0522 0.024 Uiso 1 1 calc R U . . .
C5 C 0.7406(3) 0.4079(4) -0.0331(3) 0.0209(8) Uani 1 1 d . . . . .
H5 H 0.6970 0.3538 -0.0720 0.025 Uiso 1 1 calc R U . . .
C6 C 0.5588(3) 0.8513(4) 0.3255(3) 0.0223(8) Uani 1 1 d . . . . .
H6 H 0.5356 0.7812 0.2882 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7112(5) 0.9331(6) -0.1609(4) 0.0431(12) Uiso 1 1 d . . . . .
O13 O 0.3689(6) 0.8599(7) 0.1683(5) 0.105(2) Uiso 1 1 d . . . . .
C8 C 0.2890(17) 0.954(2) 0.1296(13) 0.189(7) Uiso 1 1 d . . . . .
H8 H 0.2387 0.9298 0.0822 0.227 Uiso 1 1 calc R U . . .
C9 C 0.6366(19) 0.890(2) -0.2215(15) 0.242(10) Uiso 1 1 d . . . . .
H9A H 0.6543 0.7989 -0.2360 0.363 Uiso 1 1 calc R U . . .
H9B H 0.6417 0.9440 -0.2745 0.363 Uiso 1 1 calc R U . . .
H9C H 0.5587 0.8952 -0.1989 0.363 Uiso 1 1 calc R U . . .
C10 C 0.7820(16) 0.8334(19) -0.1304(13) 0.208(8) Uiso 1 1 d . . . . .
H10A H 0.7668 0.7540 -0.1649 0.312 Uiso 1 1 calc R U . . .
H10B H 0.7669 0.8163 -0.0685 0.312 Uiso 1 1 calc R U . . .
H10C H 0.8624 0.8593 -0.1365 0.312 Uiso 1 1 calc R U . . .


_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 O7 2.042(3) . ?
Mg1 O6 2.046(3) . ?
Mg1 O4 2.080(3) . ?
Mg1 O2 2.091(3) . ?
Mg1 O3 2.101(3) . ?
Mg1 O1 2.116(3) . ?
Mg1 Mg2 3.1890(18) . ?
Mg1 Mg2 3.1986(18) 2_655 ?
Mg2 O5 2.071(3) . ?
Mg2 O4 2.097(3) 2_645 ?
Mg2 O8 2.100(3) . ?
Mg2 O1 2.100(3) 2_645 ?
Mg2 O2 2.102(3) . ?
Mg2 O3 2.133(3) . ?
Mg2 Mg1 3.1986(18) 2_645 ?
Mg2 Mg3 3.5648(15) . ?
Mg2 Mg4 3.5768(16) . ?
Mg3 O11 2.045(3) . ?
Mg3 O11 2.045(3) 3_765 ?
Mg3 O12 2.060(3) 3_765 ?
Mg3 O12 2.060(3) . ?
Mg3 O8 2.124(3) . ?
Mg3 O8 2.124(3) 3_765 ?
Mg3 Mg2 3.5647(15) 3_765 ?
Mg4 O10 2.058(3) . ?
Mg4 O10 2.058(3) 3_665 ?
Mg4 O9 2.061(3) . ?
Mg4 O9 2.061(3) 3_665 ?
Mg4 O5 2.142(2) . ?
Mg4 O5 2.142(2) 3_665 ?
Mg4 Mg2 3.5768(16) 3_665 ?
O1 C6 1.275(4) . ?
O1 Mg2 2.100(3) 2_655 ?
O2 C4 1.289(4) . ?
O3 C3 1.274(5) . ?
O4 C2 1.274(4) . ?
O4 Mg2 2.097(3) 2_655 ?
O5 C5 1.275(5) . ?
O6 C1 1.236(5) . ?
O7 C3 1.242(5) 2_655 ?
O8 C1 1.272(5) . ?
O9 C2 1.232(5) 2_645 ?
O10 C4 1.235(5) . ?
O11 C5 1.236(5) 3_765 ?
O12 C6 1.234(5) 2_645 ?
C2 O9 1.232(5) 2_655 ?
C3 O7 1.242(5) 2_645 ?
C5 O11 1.236(5) 3_765 ?
C6 O12 1.234(5) 2_655 ?
C7 C8 1.227(19) 3_675 ?
C7 C9 1.30(2) . ?
C7 C10 1.356(18) . ?
O13 C8 1.421(19) . ?
C8 C7 1.227(19) 3_675 ?

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
O7 Mg1 O6 94.36(13) . . ?
O7 Mg1 O4 94.13(12) . . ?
O6 Mg1 O4 89.49(12) . . ?
O7 Mg1 O2 93.33(12) . . ?
O6 Mg1 O2 90.32(12) . . ?
O4 Mg1 O2 172.53(12) . . ?
O7 Mg1 O3 170.55(13) . . ?
O6 Mg1 O3 89.50(12) . . ?
O4 Mg1 O3 94.53(12) . . ?
O2 Mg1 O3 78.00(11) . . ?
O7 Mg1 O1 89.13(12) . . ?
O6 Mg1 O1 166.42(13) . . ?
O4 Mg1 O1 77.16(11) . . ?
O2 Mg1 O1 102.59(11) . . ?
O3 Mg1 O1 89.10(11) . . ?
O7 Mg1 Mg2 131.45(10) . . ?
O6 Mg1 Mg2 75.84(9) . . ?
O4 Mg1 Mg2 132.34(9) . . ?
O2 Mg1 Mg2 40.63(8) . . ?
O3 Mg1 Mg2 41.52(8) . . ?
O1 Mg1 Mg2 111.36(9) . . ?
O7 Mg1 Mg2 79.31(9) . 2_655 ?
O6 Mg1 Mg2 127.49(10) . 2_655 ?
O4 Mg1 Mg2 40.21(7) . 2_655 ?
O2 Mg1 Mg2 141.68(9) . 2_655 ?
O3 Mg1 Mg2 105.11(9) . 2_655 ?
O1 Mg1 Mg2 40.46(8) . 2_655 ?
Mg2 Mg1 Mg2 143.55(5) . 2_655 ?
O5 Mg2 O4 89.95(11) . 2_645 ?
O5 Mg2 O8 95.48(11) . . ?
O4 Mg2 O8 169.81(12) 2_645 . ?
O5 Mg2 O1 98.60(12) . 2_645 ?
O4 Mg2 O1 77.15(11) 2_645 2_645 ?
O8 Mg2 O1 93.48(11) . 2_645 ?
O5 Mg2 O2 95.51(11) . . ?
O4 Mg2 O2 94.62(11) 2_645 . ?
O8 Mg2 O2 93.44(11) . . ?
O1 Mg2 O2 163.62(12) 2_645 . ?
O5 Mg2 O3 171.71(12) . . ?
O4 Mg2 O3 87.03(11) 2_645 . ?
O8 Mg2 O3 88.71(11) . . ?
O1 Mg2 O3 88.26(11) 2_645 . ?
O2 Mg2 O3 77.07(11) . . ?
O5 Mg2 Mg1 133.37(9) . . ?
O4 Mg2 Mg1 104.81(9) 2_645 . ?
O8 Mg2 Mg1 77.60(8) . . ?
O1 Mg2 Mg1 127.59(9) 2_645 . ?
O2 Mg2 Mg1 40.37(8) . . ?
O3 Mg2 Mg1 40.77(8) . . ?
O5 Mg2 Mg1 108.10(9) . 2_645 ?
O4 Mg2 Mg1 39.82(8) 2_645 2_645 ?
O8 Mg2 Mg1 130.01(9) . 2_645 ?
O1 Mg2 Mg1 40.85(8) 2_645 2_645 ?
O2 Mg2 Mg1 125.96(9) . 2_645 ?
O3 Mg2 Mg1 74.16(8) . 2_645 ?
Mg1 Mg2 Mg1 111.32(4) . 2_645 ?
O5 Mg2 Mg3 75.31(8) . . ?
O4 Mg2 Mg3 142.79(9) 2_645 . ?
O8 Mg2 Mg3 32.66(7) . . ?
O1 Mg2 Mg3 71.73(8) 2_645 . ?
O2 Mg2 Mg3 120.30(8) . . ?
O3 Mg2 Mg3 111.50(8) . . ?
Mg1 Mg2 Mg3 110.15(4) . . ?
Mg1 Mg2 Mg3 112.58(4) 2_645 . ?
O5 Mg2 Mg4 32.50(7) . . ?
O4 Mg2 Mg4 71.33(8) 2_645 . ?
O8 Mg2 Mg4 117.35(9) . . ?
O1 Mg2 Mg4 118.12(9) 2_645 . ?
O2 Mg2 Mg4 71.21(8) . . ?
O3 Mg2 Mg4 139.44(9) . . ?
Mg1 Mg2 Mg4 111.49(4) . . ?
Mg1 Mg2 Mg4 104.98(4) 2_645 . ?
Mg3 Mg2 Mg4 106.12(3) . . ?
O11 Mg3 O11 180.0 . 3_765 ?
O11 Mg3 O12 88.71(13) . 3_765 ?
O11 Mg3 O12 91.29(13) 3_765 3_765 ?
O11 Mg3 O12 91.29(13) . . ?
O11 Mg3 O12 88.71(13) 3_765 . ?
O12 Mg3 O12 180.0 3_765 . ?
O11 Mg3 O8 89.61(11) . . ?
O11 Mg3 O8 90.39(11) 3_765 . ?
O12 Mg3 O8 88.65(11) 3_765 . ?
O12 Mg3 O8 91.35(11) . . ?
O11 Mg3 O8 90.39(11) . 3_765 ?
O11 Mg3 O8 89.61(11) 3_765 3_765 ?
O12 Mg3 O8 91.35(11) 3_765 3_765 ?
O12 Mg3 O8 88.65(11) . 3_765 ?
O8 Mg3 O8 180.0 . 3_765 ?
O11 Mg3 Mg2 66.03(8) . 3_765 ?
O11 Mg3 Mg2 113.97(8) 3_765 3_765 ?
O12 Mg3 Mg2 70.87(8) 3_765 3_765 ?
O12 Mg3 Mg2 109.13(8) . 3_765 ?
O8 Mg3 Mg2 147.77(7) . 3_765 ?
O8 Mg3 Mg2 32.23(7) 3_765 3_765 ?
O11 Mg3 Mg2 113.97(8) . . ?
O11 Mg3 Mg2 66.03(8) 3_765 . ?
O12 Mg3 Mg2 109.13(8) 3_765 . ?
O12 Mg3 Mg2 70.87(8) . . ?
O8 Mg3 Mg2 32.23(7) . . ?
O8 Mg3 Mg2 147.77(7) 3_765 . ?
Mg2 Mg3 Mg2 180.0 3_765 . ?
O10 Mg4 O10 180.0 . 3_665 ?
O10 Mg4 O9 90.97(12) . . ?
O10 Mg4 O9 89.03(12) 3_665 . ?
O10 Mg4 O9 89.03(12) . 3_665 ?
O10 Mg4 O9 90.97(12) 3_665 3_665 ?
O9 Mg4 O9 180.0 . 3_665 ?
O10 Mg4 O5 89.47(10) . . ?
O10 Mg4 O5 90.53(10) 3_665 . ?
O9 Mg4 O5 92.90(11) . . ?
O9 Mg4 O5 87.10(11) 3_665 . ?
O10 Mg4 O5 90.53(10) . 3_665 ?
O10 Mg4 O5 89.47(10) 3_665 3_665 ?
O9 Mg4 O5 87.10(11) . 3_665 ?
O9 Mg4 O5 92.90(11) 3_665 3_665 ?
O5 Mg4 O5 180.0 . 3_665 ?
O10 Mg4 Mg2 109.68(8) . 3_665 ?
O10 Mg4 Mg2 70.32(8) 3_665 3_665 ?
O9 Mg4 Mg2 110.67(8) . 3_665 ?
O9 Mg4 Mg2 69.33(8) 3_665 3_665 ?
O5 Mg4 Mg2 148.70(7) . 3_665 ?
O5 Mg4 Mg2 31.30(7) 3_665 3_665 ?
O10 Mg4 Mg2 70.31(8) . . ?
O10 Mg4 Mg2 109.68(8) 3_665 . ?
O9 Mg4 Mg2 69.33(8) . . ?
O9 Mg4 Mg2 110.67(8) 3_665 . ?
O5 Mg4 Mg2 31.30(7) . . ?
O5 Mg4 Mg2 148.70(7) 3_665 . ?
Mg2 Mg4 Mg2 180.0 3_665 . ?
C6 O1 Mg2 133.6(3) . 2_655 ?
C6 O1 Mg1 127.7(3) . . ?
Mg2 O1 Mg1 98.69(11) 2_655 . ?
C4 O2 Mg1 127.4(2) . . ?
C4 O2 Mg2 132.3(2) . . ?
Mg1 O2 Mg2 99.00(11) . . ?
C3 O3 Mg1 128.5(3) . . ?
C3 O3 Mg2 130.9(3) . . ?
Mg1 O3 Mg2 97.71(12) . . ?
C2 O4 Mg1 127.9(3) . . ?
C2 O4 Mg2 130.7(2) . 2_655 ?
Mg1 O4 Mg2 99.98(11) . 2_655 ?
C5 O5 Mg2 126.4(2) . . ?
C5 O5 Mg4 117.2(2) . . ?
Mg2 O5 Mg4 116.20(12) . . ?
C1 O6 Mg1 132.8(3) . . ?
C3 O7 Mg1 128.8(3) 2_655 . ?
C1 O8 Mg2 126.9(2) . . ?
C1 O8 Mg3 118.0(2) . . ?
Mg2 O8 Mg3 115.11(12) . . ?
C2 O9 Mg4 136.8(3) 2_645 . ?
C4 O10 Mg4 137.3(3) . . ?
C5 O11 Mg3 143.7(3) 3_765 . ?
C6 O12 Mg3 137.7(3) 2_645 . ?
O6 C1 O8 126.7(3) . . ?
O9 C2 O4 126.2(4) 2_655 . ?
O7 C3 O3 126.3(4) 2_645 . ?
O10 C4 O2 125.4(4) . . ?
O11 C5 O5 125.9(4) 3_765 . ?
O12 C6 O1 125.8(4) 2_655 . ?
C8 C7 C9 124.4(14) 3_675 . ?
C8 C7 C10 124.1(14) 3_675 . ?
C9 C7 C10 111.3(13) . . ?
C7 C8 O13 117.6(17) 3_675 . ?

_refine_diff_density_max         1.220
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1019005'
#######################################################################
#
#                 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_shelxl

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6 Mg3 O12'
_chemical_formula_sum            'C6 H6 Mg3 O12'
_chemical_formula_weight         343.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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                   11.3630(5)
_cell_length_b                   9.8950(5)
_cell_length_c                   14.6054(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.441(4)
_cell_angle_gamma                90.00
_cell_volume                     1641.67(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    2263
_cell_measurement_theta_min      4.9730
_cell_measurement_theta_max      72.8280

_exptl_crystal_description       Polyhedral
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             696
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5659
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.87
_diffrn_reflns_theta_max         66.94
_reflns_number_total             2908
_reflns_number_gt                2377
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD'
_computing_cell_refinement       'CrysAlis RED'
_computing_data_reduction        'CrysAlis RED'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;

_computing_publication_material  'WINGX (Farrugia, 1999)'

_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)+(0.0534P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2908
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 -0.5000 -0.5000 0.5000 0.0268(2) Uani 1 2 d S . .
Mg2 Mg -0.24372(6) -0.42277(7) 0.63466(5) 0.02294(17) Uani 1 1 d . . .
Mg3 Mg -0.26031(6) -0.61373(7) 0.80907(5) 0.02466(18) Uani 1 1 d . . .
Mg4 Mg 0.0000 -0.5000 0.5000 0.0278(2) Uani 1 2 d S . .
O1 O -0.53577(15) -0.5025(2) 0.63725(12) 0.0383(4) Uani 1 1 d . . .
O2 O -0.36927(14) -0.50918(16) 0.71938(11) 0.0267(3) Uani 1 1 d . . .
O3 O -0.48010(16) -0.29328(17) 0.50456(13) 0.0367(4) Uani 1 1 d . . .
O4 O -0.34342(14) -0.24588(15) 0.61164(11) 0.0273(3) Uani 1 1 d . . .
O5 O -0.31662(13) -0.52604(16) 0.52458(11) 0.0279(3) Uani 1 1 d . . .
O6 O -0.15000(15) -0.60429(19) 0.46717(13) 0.0372(4) Uani 1 1 d . . .
O7 O -0.15056(14) -0.58286(16) 0.69582(11) 0.0282(3) Uani 1 1 d . . .
O8 O 0.01595(16) -0.6073(2) 0.62026(13) 0.0400(4) Uani 1 1 d . . .
O9 O -0.18567(16) -0.44537(17) 0.86521(11) 0.0340(4) Uani 1 1 d . . .
O10 O -0.19306(14) -0.30199(15) 0.74719(11) 0.0273(3) Uani 1 1 d . . .
O11 O -0.10179(14) -0.34868(16) 0.56317(11) 0.0286(3) Uani 1 1 d . . .
O12 O -0.11131(15) -0.12929(17) 0.59768(12) 0.0335(4) Uani 1 1 d . . .
C1 C -0.4800(2) -0.5188(3) 0.70880(17) 0.0330(5) Uani 1 1 d . . .
C2 C -0.4215(2) -0.2149(2) 0.55169(18) 0.0340(5) Uani 1 1 d . . .
C3 C -0.2573(2) -0.5981(3) 0.47029(17) 0.0334(5) Uani 1 1 d . . .
C4 C -0.0493(2) -0.6322(3) 0.68320(18) 0.0361(5) Uani 1 1 d . . .
C5 C -0.1708(2) -0.3334(2) 0.82991(16) 0.0303(5) Uani 1 1 d . . .
C6 C -0.0696(2) -0.2258(3) 0.55654(17) 0.0331(5) Uani 1 1 d . . .
H1 H -0.521(3) -0.532(4) 0.763(2) 0.045(9) Uiso 1 1 d . . .
H2 H -0.434(3) -0.112(3) 0.543(2) 0.043(8) Uiso 1 1 d . . .
H3 H -0.300(3) -0.658(3) 0.430(2) 0.037(8) Uiso 1 1 d . . .
H4 H -0.021(3) -0.695(4) 0.729(2) 0.045(9) Uiso 1 1 d . . .
H5 H -0.137(3) -0.265(3) 0.871(2) 0.044(9) Uiso 1 1 d . . .
H6 H 0.002(3) -0.215(4) 0.513(3) 0.062(11) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0555(18) . ?
Mg1 O1 2.0555(18) 3_446 ?
Mg1 O3 2.0589(17) . ?
Mg1 O3 2.0589(17) 3_446 ?
Mg1 O5 2.1213(15) . ?
Mg1 O5 2.1213(15) 3_446 ?
Mg1 Mg2 3.5560(7) . ?
Mg1 Mg2 3.5560(7) 3_446 ?
Mg2 O5 2.0612(16) . ?
Mg2 O11 2.0768(17) . ?
Mg2 O7 2.0929(17) . ?
Mg2 O2 2.0944(17) . ?
Mg2 O10 2.1007(17) . ?
Mg2 O4 2.1074(17) . ?
Mg2 Mg3 3.1665(9) 2_456 ?
Mg2 Mg3 3.1810(10) . ?
Mg2 Mg4 3.5207(7) . ?
Mg3 O12 2.0266(18) 2_446 ?
Mg3 O9 2.0326(18) . ?
Mg3 O2 2.0585(16) . ?
Mg3 O4 2.0908(16) 2_446 ?
Mg3 O10 2.0986(16) 2_446 ?
Mg3 O7 2.1185(18) . ?
Mg3 Mg2 3.1665(9) 2_446 ?
Mg4 O6 2.0393(17) 3_546 ?
Mg4 O6 2.0393(17) . ?
Mg4 O8 2.0566(18) . ?
Mg4 O8 2.0566(18) 3_546 ?
Mg4 O11 2.1176(16) 3_546 ?
Mg4 O11 2.1177(16) . ?
Mg4 Mg2 3.5207(7) 3_546 ?
O1 C1 1.219(3) . ?
O2 C1 1.268(3) . ?
O3 C2 1.222(3) . ?
O4 C2 1.269(3) . ?
O4 Mg3 2.0908(17) 2_456 ?
O5 C3 1.272(3) . ?
O6 C3 1.223(3) . ?
O7 C4 1.268(3) . ?
O8 C4 1.220(3) . ?
O9 C5 1.236(3) . ?
O10 C5 1.267(3) . ?
O10 Mg3 2.0987(16) 2_456 ?
O11 C6 1.274(3) . ?
O12 C6 1.229(3) . ?
O12 Mg3 2.0266(18) 2_456 ?
C1 H1 0.94(4) . ?
C2 H2 1.03(3) . ?
C3 H3 0.96(3) . ?
C4 H4 0.97(4) . ?
C5 H5 0.98(4) . ?
C6 H6 1.05(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O1 180.0 . 3_446 ?
O1 Mg1 O3 90.26(8) . . ?
O1 Mg1 O3 89.74(8) 3_446 . ?
O1 Mg1 O3 89.74(8) . 3_446 ?
O1 Mg1 O3 90.26(8) 3_446 3_446 ?
O3 Mg1 O3 180.00(10) . 3_446 ?
O1 Mg1 O5 92.92(6) . . ?
O1 Mg1 O5 87.07(6) 3_446 . ?
O3 Mg1 O5 90.49(6) . . ?
O3 Mg1 O5 89.51(6) 3_446 . ?
O1 Mg1 O5 87.07(6) . 3_446 ?
O1 Mg1 O5 92.93(6) 3_446 3_446 ?
O3 Mg1 O5 89.51(6) . 3_446 ?
O3 Mg1 O5 90.49(6) 3_446 3_446 ?
O5 Mg1 O5 179.999(1) . 3_446 ?
O1 Mg1 Mg2 69.05(5) . . ?
O1 Mg1 Mg2 110.95(5) 3_446 . ?
O3 Mg1 Mg2 71.39(5) . . ?
O3 Mg1 Mg2 108.61(5) 3_446 . ?
O5 Mg1 Mg2 31.26(4) . . ?
O5 Mg1 Mg2 148.74(4) 3_446 . ?
O1 Mg1 Mg2 110.95(5) . 3_446 ?
O1 Mg1 Mg2 69.05(5) 3_446 3_446 ?
O3 Mg1 Mg2 108.61(5) . 3_446 ?
O3 Mg1 Mg2 71.39(5) 3_446 3_446 ?
O5 Mg1 Mg2 148.74(4) . 3_446 ?
O5 Mg1 Mg2 31.26(4) 3_446 3_446 ?
Mg2 Mg1 Mg2 180.0 . 3_446 ?
O5 Mg2 O11 94.86(7) . . ?
O5 Mg2 O7 98.44(7) . . ?
O11 Mg2 O7 95.22(7) . . ?
O5 Mg2 O2 89.54(7) . . ?
O11 Mg2 O2 172.00(7) . . ?
O7 Mg2 O2 77.50(7) . . ?
O5 Mg2 O10 171.55(7) . . ?
O11 Mg2 O10 89.52(7) . . ?
O7 Mg2 O10 88.34(7) . . ?
O2 Mg2 O10 86.98(7) . . ?
O5 Mg2 O4 94.79(6) . . ?
O11 Mg2 O4 92.74(7) . . ?
O7 Mg2 O4 163.91(7) . . ?
O2 Mg2 O4 93.55(7) . . ?
O10 Mg2 O4 77.76(6) . . ?
O5 Mg2 Mg3 133.17(5) . 2_456 ?
O11 Mg2 Mg3 77.49(5) . 2_456 ?
O7 Mg2 Mg3 128.05(5) . 2_456 ?
O2 Mg2 Mg3 104.27(5) . 2_456 ?
O10 Mg2 Mg3 41.03(5) . 2_456 ?
O4 Mg2 Mg3 40.84(4) . 2_456 ?
O5 Mg2 Mg3 107.42(5) . . ?
O11 Mg2 Mg3 132.43(5) . . ?
O7 Mg2 Mg3 41.25(5) . . ?
O2 Mg2 Mg3 39.59(4) . . ?
O10 Mg2 Mg3 74.46(5) . . ?
O4 Mg2 Mg3 125.36(6) . . ?
Mg3 Mg2 Mg3 111.50(2) 2_456 . ?
O5 Mg2 Mg4 76.29(5) . . ?
O11 Mg2 Mg4 33.29(5) . . ?
O7 Mg2 Mg4 71.19(5) . . ?
O2 Mg2 Mg4 142.99(5) . . ?
O10 Mg2 Mg4 110.89(5) . . ?
O4 Mg2 Mg4 121.23(5) . . ?
Mg3 Mg2 Mg4 110.38(2) 2_456 . ?
Mg3 Mg2 Mg4 112.44(2) . . ?
O5 Mg2 Mg1 32.28(4) . . ?
O11 Mg2 Mg1 115.68(5) . . ?
O7 Mg2 Mg1 118.15(5) . . ?
O2 Mg2 Mg1 71.24(4) . . ?
O10 Mg2 Mg1 139.41(5) . . ?
O4 Mg2 Mg1 70.17(4) . . ?
Mg3 Mg2 Mg1 110.94(2) 2_456 . ?
Mg3 Mg2 Mg1 104.54(2) . . ?
Mg4 Mg2 Mg1 106.805(18) . . ?
O12 Mg3 O9 95.24(8) 2_446 . ?
O12 Mg3 O2 91.96(7) 2_446 . ?
O9 Mg3 O2 94.76(7) . . ?
O12 Mg3 O4 89.17(7) 2_446 2_446 ?
O9 Mg3 O4 93.75(7) . 2_446 ?
O2 Mg3 O4 171.27(7) . 2_446 ?
O12 Mg3 O10 90.96(7) 2_446 2_446 ?
O9 Mg3 O10 169.77(8) . 2_446 ?
O2 Mg3 O10 93.15(7) . 2_446 ?
O4 Mg3 O10 78.17(6) 2_446 2_446 ?
O12 Mg3 O7 169.58(8) 2_446 . ?
O9 Mg3 O7 87.07(7) . . ?
O2 Mg3 O7 77.71(7) . . ?
O4 Mg3 O7 100.83(7) 2_446 . ?
O10 Mg3 O7 88.29(7) 2_446 . ?
O12 Mg3 Mg2 76.00(5) 2_446 2_446 ?
O9 Mg3 Mg2 133.13(6) . 2_446 ?
O2 Mg3 Mg2 130.92(5) . 2_446 ?
O4 Mg3 Mg2 41.24(5) 2_446 2_446 ?
O10 Mg3 Mg2 41.08(4) 2_446 2_446 ?
O7 Mg3 Mg2 109.69(5) . 2_446 ?
O12 Mg3 Mg2 129.90(6) 2_446 . ?
O9 Mg3 Mg2 78.68(5) . . ?
O2 Mg3 Mg2 40.42(5) . . ?
O4 Mg3 Mg2 140.45(6) 2_446 . ?
O10 Mg3 Mg2 103.49(5) 2_446 . ?
O7 Mg3 Mg2 40.64(5) . . ?
Mg2 Mg3 Mg2 141.33(3) 2_446 . ?
O6 Mg4 O6 180.0 3_546 . ?
O6 Mg4 O8 90.30(8) 3_546 . ?
O6 Mg4 O8 89.70(8) . . ?
O6 Mg4 O8 89.70(8) 3_546 3_546 ?
O6 Mg4 O8 90.30(8) . 3_546 ?
O8 Mg4 O8 180.00(5) . 3_546 ?
O6 Mg4 O11 89.87(6) 3_546 3_546 ?
O6 Mg4 O11 90.13(6) . 3_546 ?
O8 Mg4 O11 88.26(7) . 3_546 ?
O8 Mg4 O11 91.74(7) 3_546 3_546 ?
O6 Mg4 O11 90.13(6) 3_546 . ?
O6 Mg4 O11 89.87(6) . . ?
O8 Mg4 O11 91.74(7) . . ?
O8 Mg4 O11 88.26(7) 3_546 . ?
O11 Mg4 O11 179.999(1) 3_546 . ?
O6 Mg4 Mg2 64.95(5) 3_546 3_546 ?
O6 Mg4 Mg2 115.04(5) . 3_546 ?
O8 Mg4 Mg2 108.14(5) . 3_546 ?
O8 Mg4 Mg2 71.86(5) 3_546 3_546 ?
O11 Mg4 Mg2 32.57(4) 3_546 3_546 ?
O11 Mg4 Mg2 147.43(4) . 3_546 ?
O6 Mg4 Mg2 115.05(5) 3_546 . ?
O6 Mg4 Mg2 64.96(5) . . ?
O8 Mg4 Mg2 71.86(5) . . ?
O8 Mg4 Mg2 108.14(5) 3_546 . ?
O11 Mg4 Mg2 147.43(4) 3_546 . ?
O11 Mg4 Mg2 32.57(4) . . ?
Mg2 Mg4 Mg2 180.0 3_546 . ?
C1 O1 Mg1 136.58(17) . . ?
C1 O2 Mg3 128.26(16) . . ?
C1 O2 Mg2 130.36(16) . . ?
Mg3 O2 Mg2 99.98(7) . . ?
C2 O3 Mg1 134.91(16) . . ?
C2 O4 Mg3 127.32(15) . 2_456 ?
C2 O4 Mg2 132.43(15) . . ?
Mg3 O4 Mg2 97.92(7) 2_456 . ?
C3 O5 Mg2 123.72(14) . . ?
C3 O5 Mg1 119.76(14) . . ?
Mg2 O5 Mg1 116.46(8) . . ?
C3 O6 Mg4 142.56(17) . . ?
C4 O7 Mg2 132.88(16) . . ?
C4 O7 Mg3 127.76(15) . . ?
Mg2 O7 Mg3 98.11(7) . . ?
C4 O8 Mg4 134.84(17) . . ?
C5 O9 Mg3 128.83(15) . . ?
C5 O10 Mg3 129.30(15) . 2_456 ?
C5 O10 Mg2 130.62(15) . . ?
Mg3 O10 Mg2 97.88(7) 2_456 . ?
C6 O11 Mg2 127.08(15) . . ?
C6 O11 Mg4 118.74(15) . . ?
Mg2 O11 Mg4 114.14(8) . . ?
C6 O12 Mg3 132.86(16) . 2_456 ?
O1 C1 O2 126.0(2) . . ?
O1 C1 H1 119(2) . . ?
O2 C1 H1 115(2) . . ?
O3 C2 O4 126.7(2) . . ?
O3 C2 H2 118.7(19) . . ?
O4 C2 H2 114.7(19) . . ?
O6 C3 O5 126.6(2) . . ?
O6 C3 H3 115.7(19) . . ?
O5 C3 H3 117.6(19) . . ?
O8 C4 O7 127.1(2) . . ?
O8 C4 H4 117(2) . . ?
O7 C4 H4 116(2) . . ?
O9 C5 O10 126.2(2) . . ?
O9 C5 H5 115(2) . . ?
O10 C5 H5 118(2) . . ?
O12 C6 O11 126.1(2) . . ?
O12 C6 H6 122(2) . . ?
O11 C6 H6 112(2) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        66.94
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.077

# start Validation Reply Form

_vrf_PLAT601_shelxl              
;
RESPONSE:This is the activated material that contains no guest solvent molecules.
;

# end Validation Reply Form 

_database_code_depnum_ccdc_archive 'CCDC 1031592'
