# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1573136'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H22 Mg3 O20'
_chemical_formula_sum            'C36 H22 Mg3 O20'
_chemical_formula_weight         847.46

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.726(2)
_cell_length_b                   15.126(2)
_cell_length_c                   13.5397(18)
_cell_angle_alpha                90
_cell_angle_beta                 116.871(6)
_cell_angle_gamma                90
_cell_volume                     2690.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5441
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      22.83

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.046
_exptl_crystal_F_000             868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.117
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34520
_diffrn_reflns_av_unetI/netI     0.1962
_diffrn_reflns_av_R_equivalents  0.1927
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         27.641
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6235
_reflns_number_gt                2857
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1151P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6235
_refine_ls_number_parameters     274
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2344
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.995
_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 0.23966(9) 0.04051(9) 0.23897(10) 0.0233(4) Uani 1 1 d D . . . .
Mg2 Mg 0.0000 0.0000 0.0000 0.0149(4) Uani 1 2 d S . P . .
O1 O 0.09616(19) 0.09404(16) 0.12022(19) 0.0232(6) Uani 1 1 d . . . . .
O2 O 0.1631(2) 0.1438(2) 0.2899(2) 0.0511(10) Uani 1 1 d . . . . .
O3 O -0.1688(2) 0.4441(2) 0.2270(2) 0.0435(9) Uani 1 1 d . . . . .
O4 O -0.0196(2) 0.41016(17) 0.3698(2) 0.0280(7) Uani 1 1 d . . . . .
O5 O -0.4674(3) 0.1195(2) -0.5272(3) 0.0726(13) Uani 1 1 d . . . . .
O6 O -0.4993(4) 0.1978(3) -0.6764(3) 0.139(3) Uani 1 1 d . . . . .
H6 H -0.5403 0.1561 -0.7064 0.167 Uiso 1 1 calc R U . . .
O7 O -0.1264(2) 0.45588(18) -0.4917(2) 0.0282(7) Uani 1 1 d . . . . .
O8 O -0.2781(2) 0.4621(2) -0.6438(2) 0.0509(9) Uani 1 1 d . . . . .
O9 O 0.3162(3) 0.1442(2) 0.2102(3) 0.0801(13) Uani 1 1 d D . . . .
H9A H 0.2912(10) 0.1936(11) 0.224(2) 0.120 Uiso 1 1 d D U . . .
H9B H 0.296(4) 0.1471(14) 0.1375(8) 0.120 Uiso 1 1 d D U . . .
O10 O 0.3670(2) 0.0193(2) 0.3828(2) 0.0436(9) Uani 1 1 d . . . . .
H10A H 0.3564 -0.0246 0.4179 0.065 Uiso 1 1 d R U . . .
H10B H 0.3771 0.0646 0.4261 0.065 Uiso 1 1 d R U . . .
C1 C 0.0962(3) 0.1489(3) 0.1929(3) 0.0277(10) Uani 1 1 d . . . . .
C2 C 0.0180(3) 0.2201(3) 0.1569(3) 0.0268(10) Uani 1 1 d . . . . .
C3 C 0.0038(3) 0.2745(3) 0.2323(3) 0.0282(10) Uani 1 1 d . . . . .
H3 H 0.0448 0.2666 0.3096 0.034 Uiso 1 1 calc R U . . .
C4 C -0.0699(3) 0.3397(3) 0.1943(3) 0.0262(10) Uani 1 1 d . . . . .
C5 C -0.1309(3) 0.3496(3) 0.0811(3) 0.0274(10) Uani 1 1 d . . . . .
H5 H -0.1834 0.3928 0.0548 0.033 Uiso 1 1 calc R U . . .
C6 C -0.1153(3) 0.2967(3) 0.0061(3) 0.0257(10) Uani 1 1 d . . . . .
C7 C -0.0404(3) 0.2332(3) 0.0447(3) 0.0255(10) Uani 1 1 d . . . . .
H7 H -0.0286 0.1980 -0.0065 0.031 Uiso 1 1 calc R U . . .
C8 C -0.0865(3) 0.4023(3) 0.2710(3) 0.0256(10) Uani 1 1 d . . . . .
C9 C -0.1750(3) 0.3080(3) -0.1124(3) 0.0316(11) Uani 1 1 d . . . . .
C10 C -0.2154(3) 0.3078(3) -0.2103(3) 0.0338(11) Uani 1 1 d . . . . .
C11 C -0.2577(3) 0.3102(3) -0.3276(3) 0.0298(10) Uani 1 1 d . . . . .
C12 C -0.3332(3) 0.2507(3) -0.3926(3) 0.0367(12) Uani 1 1 d . . . . .
H12 H -0.3564 0.2080 -0.3578 0.044 Uiso 1 1 calc R U . . .
C13 C -0.3749(3) 0.2524(3) -0.5069(3) 0.0363(11) Uani 1 1 d . . . . .
C14 C -0.3397(3) 0.3135(3) -0.5570(3) 0.0360(11) Uani 1 1 d . . . . .
H14 H -0.3685 0.3153 -0.6355 0.043 Uiso 1 1 calc R U . . .
C15 C -0.2627(3) 0.3723(3) -0.4945(3) 0.0251(10) Uani 1 1 d . . . . .
C16 C -0.2203(3) 0.3699(3) -0.3797(3) 0.0288(10) Uani 1 1 d . . . . .
H16 H -0.1659 0.4087 -0.3365 0.035 Uiso 1 1 calc R U . . .
C17 C -0.4517(4) 0.1845(4) -0.5734(4) 0.0640(17) Uani 1 1 d . . . . .
C18 C -0.2173(3) 0.4352(3) -0.5464(3) 0.0296(10) 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 O3 1.965(3) 2_545 ?
Mg1 O8 2.013(3) 2_544 ?
Mg1 O10 2.028(3) . ?
Mg1 O9 2.068(4) . ?
Mg1 O1 2.153(3) . ?
Mg1 O2 2.211(3) . ?
Mg1 C1 2.520(4) . ?
Mg1 Mg2 3.6024(13) . ?
Mg2 O7 2.028(3) 4_566 ?
Mg2 O7 2.028(3) 2_544 ?
Mg2 O4 2.139(2) 4_565 ?
Mg2 O4 2.139(2) 2_545 ?
Mg2 O1 2.144(2) 3 ?
Mg2 O1 2.144(2) . ?
Mg2 Mg1 3.6024(13) 3 ?
O1 C1 1.287(4) . ?
O2 C1 1.238(4) . ?
O3 C8 1.253(5) . ?
O3 Mg1 1.965(3) 2 ?
O4 C8 1.258(4) . ?
O4 Mg2 2.139(2) 2 ?
O5 C17 1.242(6) . ?
O6 C17 1.262(6) . ?
O6 H6 0.8400 . ?
O7 C18 1.242(5) . ?
O7 Mg2 2.028(3) 2_554 ?
O8 C18 1.280(5) . ?
O8 Mg1 2.013(3) 2_554 ?
O9 H9A 0.8920(10) . ?
O9 H9B 0.8920(10) . ?
O10 H10A 0.8706 . ?
O10 H10B 0.8704 . ?
C1 C2 1.489(6) . ?
C2 C7 1.381(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.382(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 C8 1.505(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(5) . ?
C6 C9 1.450(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.183(5) . ?
C10 C11 1.421(5) . ?
C11 C12 1.391(5) . ?
C11 C16 1.402(5) . ?
C12 C13 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(6) . ?
C13 C17 1.491(6) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C18 1.507(5) . ?
C16 H16 0.9500 . ?

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
O3 Mg1 O8 92.63(15) 2_545 2_544 ?
O3 Mg1 O10 90.92(13) 2_545 . ?
O8 Mg1 O10 96.65(14) 2_544 . ?
O3 Mg1 O9 177.45(16) 2_545 . ?
O8 Mg1 O9 89.47(17) 2_544 . ?
O10 Mg1 O9 87.41(13) . . ?
O3 Mg1 O1 90.47(12) 2_545 . ?
O8 Mg1 O1 102.05(12) 2_544 . ?
O10 Mg1 O1 161.17(13) . . ?
O9 Mg1 O1 90.49(13) . . ?
O3 Mg1 O2 92.98(14) 2_545 . ?
O8 Mg1 O2 161.25(13) 2_544 . ?
O10 Mg1 O2 101.14(12) . . ?
O9 Mg1 O2 85.46(16) . . ?
O1 Mg1 O2 60.03(10) . . ?
O3 Mg1 C1 93.78(14) 2_545 . ?
O8 Mg1 C1 132.24(13) 2_544 . ?
O10 Mg1 C1 130.47(13) . . ?
O9 Mg1 C1 85.85(15) . . ?
O1 Mg1 C1 30.71(10) . . ?
O2 Mg1 C1 29.41(10) . . ?
O3 Mg1 Mg2 71.09(9) 2_545 . ?
O8 Mg1 Mg2 76.68(9) 2_544 . ?
O10 Mg1 Mg2 160.23(10) . . ?
O9 Mg1 Mg2 110.83(11) . . ?
O1 Mg1 Mg2 32.94(7) . . ?
O2 Mg1 Mg2 88.26(8) . . ?
C1 Mg1 Mg2 61.11(9) . . ?
O7 Mg2 O7 180.00(19) 4_566 2_544 ?
O7 Mg2 O4 92.93(10) 4_566 4_565 ?
O7 Mg2 O4 87.07(10) 2_544 4_565 ?
O7 Mg2 O4 87.07(10) 4_566 2_545 ?
O7 Mg2 O4 92.93(10) 2_544 2_545 ?
O4 Mg2 O4 180.00(18) 4_565 2_545 ?
O7 Mg2 O1 87.28(10) 4_566 3 ?
O7 Mg2 O1 92.72(10) 2_544 3 ?
O4 Mg2 O1 89.95(9) 4_565 3 ?
O4 Mg2 O1 90.05(9) 2_545 3 ?
O7 Mg2 O1 92.72(10) 4_566 . ?
O7 Mg2 O1 87.28(10) 2_544 . ?
O4 Mg2 O1 90.05(9) 4_565 . ?
O4 Mg2 O1 89.95(9) 2_545 . ?
O1 Mg2 O1 180.0 3 . ?
O7 Mg2 Mg1 116.45(8) 4_566 . ?
O7 Mg2 Mg1 63.55(8) 2_544 . ?
O4 Mg2 Mg1 110.16(8) 4_565 . ?
O4 Mg2 Mg1 69.84(8) 2_545 . ?
O1 Mg2 Mg1 146.90(7) 3 . ?
O1 Mg2 Mg1 33.10(7) . . ?
O7 Mg2 Mg1 63.55(8) 4_566 3 ?
O7 Mg2 Mg1 116.45(8) 2_544 3 ?
O4 Mg2 Mg1 69.84(8) 4_565 3 ?
O4 Mg2 Mg1 110.16(8) 2_545 3 ?
O1 Mg2 Mg1 33.10(7) 3 3 ?
O1 Mg2 Mg1 146.90(7) . 3 ?
Mg1 Mg2 Mg1 180.0 . 3 ?
C1 O1 Mg2 141.3(3) . . ?
C1 O1 Mg1 90.6(2) . . ?
Mg2 O1 Mg1 113.96(12) . . ?
C1 O2 Mg1 89.3(2) . . ?
C8 O3 Mg1 139.9(3) . 2 ?
C8 O4 Mg2 133.3(3) . 2 ?
C17 O6 H6 109.5 . . ?
C18 O7 Mg2 145.0(3) . 2_554 ?
C18 O8 Mg1 125.3(3) . 2_554 ?
Mg1 O9 H9A 106.3(19) . . ?
Mg1 O9 H9B 108(2) . . ?
H9A O9 H9B 103.6(10) . . ?
Mg1 O10 H10A 109.2 . . ?
Mg1 O10 H10B 109.0 . . ?
H10A O10 H10B 104.5 . . ?
O2 C1 O1 119.7(4) . . ?
O2 C1 C2 121.3(4) . . ?
O1 C1 C2 118.9(3) . . ?
O2 C1 Mg1 61.3(2) . . ?
O1 C1 Mg1 58.68(19) . . ?
C2 C1 Mg1 171.8(3) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 117.9(3) . . ?
C3 C2 C1 122.4(3) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C8 122.5(4) . . ?
C5 C4 C8 117.8(4) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 C9 118.9(4) . . ?
C5 C6 C9 121.4(4) . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
O3 C8 O4 125.6(4) . . ?
O3 C8 C4 114.5(3) . . ?
O4 C8 C4 120.0(4) . . ?
C10 C9 C6 170.6(5) . . ?
C9 C10 C11 176.0(5) . . ?
C12 C11 C16 118.8(4) . . ?
C12 C11 C10 120.8(4) . . ?
C16 C11 C10 120.3(4) . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C17 121.0(4) . . ?
C12 C13 C17 119.7(4) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 C18 122.2(4) . . ?
C16 C15 C18 117.9(3) . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O5 C17 O6 123.0(5) . . ?
O5 C17 C13 120.3(4) . . ?
O6 C17 C13 116.7(5) . . ?
O7 C18 O8 126.8(4) . . ?
O7 C18 C15 117.8(4) . . ?
O8 C18 C15 115.4(4) . . ?

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
Mg1 O2 C1 O1 6.0(4) . . . . ?
Mg1 O2 C1 C2 -171.0(4) . . . . ?
Mg2 O1 C1 O2 125.3(4) . . . . ?
Mg1 O1 C1 O2 -6.2(4) . . . . ?
Mg2 O1 C1 C2 -57.6(5) . . . . ?
Mg1 O1 C1 C2 170.9(3) . . . . ?
Mg2 O1 C1 Mg1 131.5(4) . . . . ?
O2 C1 C2 C7 166.5(4) . . . . ?
O1 C1 C2 C7 -10.5(6) . . . . ?
O2 C1 C2 C3 -12.0(6) . . . . ?
O1 C1 C2 C3 171.0(4) . . . . ?
C7 C2 C3 C4 1.4(6) . . . . ?
C1 C2 C3 C4 179.9(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C2 C3 C4 C8 -177.9(4) . . . . ?
C3 C4 C5 C6 -2.6(6) . . . . ?
C8 C4 C5 C6 176.6(4) . . . . ?
C4 C5 C6 C7 1.2(6) . . . . ?
C4 C5 C6 C9 -177.5(4) . . . . ?
C5 C6 C7 C2 1.5(6) . . . . ?
C9 C6 C7 C2 -179.8(4) . . . . ?
C3 C2 C7 C6 -2.8(6) . . . . ?
C1 C2 C7 C6 178.6(4) . . . . ?
Mg1 O3 C8 O4 6.3(7) 2 . . . ?
Mg1 O3 C8 C4 -172.6(3) 2 . . . ?
Mg2 O4 C8 O3 -8.2(6) 2 . . . ?
Mg2 O4 C8 C4 170.6(2) 2 . . . ?
C3 C4 C8 O3 -165.2(4) . . . . ?
C5 C4 C8 O3 15.6(5) . . . . ?
C3 C4 C8 O4 15.8(6) . . . . ?
C5 C4 C8 O4 -163.3(4) . . . . ?
C16 C11 C12 C13 -3.2(7) . . . . ?
C10 C11 C12 C13 -180.0(4) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C11 C12 C13 C17 176.8(4) . . . . ?
C12 C13 C14 C15 0.6(7) . . . . ?
C17 C13 C14 C15 -175.1(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C13 C14 C15 C18 175.4(4) . . . . ?
C14 C15 C16 C11 -2.2(6) . . . . ?
C18 C15 C16 C11 -177.8(4) . . . . ?
C12 C11 C16 C15 3.8(6) . . . . ?
C10 C11 C16 C15 -179.5(4) . . . . ?
C14 C13 C17 O5 165.2(5) . . . . ?
C12 C13 C17 O5 -10.4(8) . . . . ?
C14 C13 C17 O6 -15.8(8) . . . . ?
C12 C13 C17 O6 168.6(5) . . . . ?
Mg2 O7 C18 O8 -24.3(8) 2_554 . . . ?
Mg2 O7 C18 C15 155.9(3) 2_554 . . . ?
Mg1 O8 C18 O7 3.9(6) 2_554 . . . ?
Mg1 O8 C18 C15 -176.3(3) 2_554 . . . ?
C14 C15 C18 O7 -148.7(4) . . . . ?
C16 C15 C18 O7 26.8(6) . . . . ?
C14 C15 C18 O8 31.5(6) . . . . ?
C16 C15 C18 O8 -153.1(4) . . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.078



_vrf_RINTA01_1                   
;
RESPONSE: We have used long exposure time, low collection temperature
 and best crystal to collect the best crystal data.
;
_vrf_PLAT020_1                   
;
RESPONSE: We have used long exposure time, low collection temperature
 and best crystal to collect the best crystal data.
;
_vrf_PLAT420_1                   
;
RESPONSE: The disorder solvent molecules have been removed with
the SQUEEZE routine of PLATON program, so the hydrogen bonding pair
cannot be determined.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mgapa
_database_code_depnum_ccdc_archive 'CCDC 1838042'
_audit_update_record             
;
2018-04-25 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-04-25
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H26 Mg N2 O12'
_chemical_formula_sum            'C24 H26 Mg N2 O12'
_chemical_formula_weight         558.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.0079(7)
_cell_length_b                   16.8300(15)
_cell_length_c                   19.0430(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.254(2)
_cell_angle_gamma                90
_cell_volume                     2525.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9779
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32196
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.388
_diffrn_reflns_theta_min         2.854
_diffrn_ambient_temperature      295.38
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3518
_reflns_number_total             4634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0784P)²+5.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H12A,H12B} of O12, H7 of O7
 At 1.5 times of:
  All C(H,H,H) groups, {H11A,H11B} of O11, H6 of O6
2. Rigid bond restraints
 O9, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Riding coordinates:
 O7(H7), O11(H11A,H11B), O12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6A), C7(H7A), C0AA(H0AA), C13(H13), C16(H16), C19(H19), C22(H22)
3.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.31531(15) 0.07287(6) 0.39230(6) 0.0247(3) Uani 1 1 d . . . . .
O1 O 0.4075(3) 0.17718(13) 0.35668(13) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.2716(4) 0.21999(14) 0.25155(14) 0.0440(8) Uani 1 1 d . . . . .
O3 O 0.2396(3) 0.51240(14) 0.20375(13) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.3537(4) 0.59286(14) 0.29218(14) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.9802(4) 0.72067(15) 0.61647(17) 0.0509(8) Uani 1 1 d . . . . .
O6 O 1.1707(4) 0.70015(15) 0.71596(15) 0.0450(8) Uani 1 1 d . . . . .
H6 H 1.177285 0.748775 0.715841 0.067 Uiso 1 1 calc GR . . . .
O7 O 1.2760(3) 0.43500(16) 0.81582(14) 0.0402(7) Uani 1 1 d . . . . .
H7 H 1.383570 0.435307 0.826887 0.048 Uiso 1 1 d R . . . .
O8 O 1.2275(4) 0.33313(15) 0.74026(15) 0.0468(8) Uani 1 1 d . . . . .
O10 O 0.3684(3) 0.12140(15) 0.49503(13) 0.0353(6) Uani 1 1 d . . . . .
O11 O 0.5560(3) 0.02502(16) 0.40710(14) 0.0370(7) Uani 1 1 d . . . . .
H11A H 0.634680 0.055680 0.387116 0.056 Uiso 1 1 d R . . . .
H11B H 0.587560 0.007620 0.445666 0.056 Uiso 1 1 d R . . . .
O12 O 0.0760(3) 0.12112(15) 0.37629(16) 0.0408(7) Uani 1 1 d . . . . .
H12A H 0.078116 0.154365 0.342847 0.049 Uiso 1 1 d R . . . .
H12B H 0.053226 0.149635 0.410197 0.049 Uiso 1 1 d R . . . .
N1 N 0.4113(4) 0.22783(19) 0.56850(17) 0.0366(8) Uani 1 1 d . . . . .
C1 C 0.3637(5) 0.23011(19) 0.31220(18) 0.0268(8) Uani 1 1 d . . . . .
C2 C 0.4196(4) 0.31440(19) 0.33085(18) 0.0238(8) Uani 1 1 d . . . . .
C3 C 0.3530(4) 0.37780(19) 0.28825(18) 0.0241(8) Uani 1 1 d . . . . .
H3 H 0.277906 0.368437 0.245884 0.029 Uiso 1 1 calc R . . . .
C4 C 0.3987(4) 0.45579(19) 0.30890(17) 0.0226(7) Uani 1 1 d . . . . .
C5 C 0.3237(5) 0.52507(19) 0.26402(18) 0.0260(8) Uani 1 1 d . . . . .
C6 C 0.5337(4) 0.3288(2) 0.39402(18) 0.0261(8) Uani 1 1 d . . . . .
H6A H 0.579347 0.286337 0.422341 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5100(4) 0.46928(19) 0.37191(18) 0.0248(8) Uani 1 1 d . . . . .
H7A H 0.538991 0.521123 0.385981 0.030 Uiso 1 1 calc R . . . .
C8 C 0.5796(4) 0.4058(2) 0.41488(18) 0.0241(8) Uani 1 1 d . . . . .
C9 C 0.6980(5) 0.42308(19) 0.47931(19) 0.0269(8) Uani 1 1 d . . . . .
C10 C 0.7960(5) 0.4436(2) 0.53134(19) 0.0282(8) Uani 1 1 d . . . . .
C11 C 0.9119(4) 0.4748(2) 0.59116(18) 0.0259(8) Uani 1 1 d . . . . .
C0AA C 0.9319(4) 0.5565(2) 0.59827(19) 0.0272(8) Uani 1 1 d . . . . .
H0AA H 0.871760 0.589794 0.563800 0.033 Uiso 1 1 calc R . . . .
C13 C 1.0039(5) 0.4253(2) 0.64307(19) 0.0275(8) Uani 1 1 d . . . . .
H13 H 0.993040 0.370446 0.638426 0.033 Uiso 1 1 calc R . . . .
C14 C 1.2127(5) 0.4042(2) 0.7574(2) 0.0301(8) Uani 1 1 d . . . . .
C15 C 1.1121(4) 0.4575(2) 0.70187(18) 0.0259(8) Uani 1 1 d . . . . .
C16 C 1.1284(4) 0.5392(2) 0.70820(18) 0.0255(8) Uani 1 1 d . . . . .
H16 H 1.198813 0.560873 0.747643 0.031 Uiso 1 1 calc R . . . .
C17 C 1.0404(4) 0.5892(2) 0.65609(19) 0.0250(8) Uani 1 1 d . . . . .
C18 C 1.0602(5) 0.6767(2) 0.6609(2) 0.0299(8) Uani 1 1 d . . . . .
C19 C 0.3524(5) 0.1921(2) 0.5073(2) 0.0328(9) Uani 1 1 d . . . . .
H19 H 0.294196 0.223227 0.470540 0.039 Uiso 1 1 calc R . . . .
C20 C 0.3905(7) 0.3128(3) 0.5779(3) 0.0586(13) Uani 1 1 d . . . . .
H20A H 0.316532 0.333951 0.536931 0.088 Uiso 1 1 calc GR . . . .
H20B H 0.499074 0.338408 0.583090 0.088 Uiso 1 1 calc GR . . . .
H20C H 0.342119 0.321980 0.619797 0.088 Uiso 1 1 calc GR . . . .
C21 C 0.5033(7) 0.1832(3) 0.6284(2) 0.0571(13) Uani 1 1 d . . . . .
H21A H 0.514828 0.129012 0.614313 0.086 Uiso 1 1 calc GR . . . .
H21B H 0.442067 0.185040 0.667335 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.613773 0.206142 0.643029 0.086 Uiso 1 1 calc GR . . . .
O9 O 0.2280(4) -0.02572(15) 0.44103(15) 0.0426(7) Uani 1 1 d . U . . .
N2 N 0.0859(4) -0.1424(2) 0.4246(2) 0.0432(9) Uani 1 1 d . . . . .
C22 C 0.1191(7) -0.0698(3) 0.4066(3) 0.0609(14) Uani 1 1 d . U . A 1
H22 H 0.055947 -0.049652 0.364610 0.073 Uiso 1 1 calc R . . A 1
C23 C 0.1747(10) -0.1821(5) 0.4839(4) 0.107(3) Uani 1 1 d . . . B 1
H23A H 0.266318 -0.149262 0.506956 0.160 Uiso 1 1 calc GR . . B 1
H23B H 0.219403 -0.230919 0.468919 0.160 Uiso 1 1 calc GR . . B 1
H23C H 0.099535 -0.193396 0.516664 0.160 Uiso 1 1 calc GR . . B 1
C24 C -0.0350(9) -0.1881(5) 0.3723(4) 0.101(2) Uani 1 1 d . . . C 1
H24A H -0.108931 -0.152106 0.342403 0.152 Uiso 1 1 calc GR . . C 1
H24B H -0.101089 -0.222194 0.397115 0.152 Uiso 1 1 calc GR . . C 1
H24C H 0.026365 -0.219625 0.343487 0.152 Uiso 1 1 calc GR . . C 1


_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 2.065(3) . ?
Mg1 O3 2.071(3) 2_545 ?
Mg1 O10 2.092(3) . ?
Mg1 O11 2.061(3) . ?
Mg1 O12 2.053(3) . ?
Mg1 H12A 2.3956 . ?
Mg1 O9 2.082(3) . ?
O1 C1 1.236(4) . ?
O2 C1 1.266(4) . ?
O3 C5 1.241(4) . ?
O4 C5 1.265(4) . ?
O5 C18 1.217(4) . ?
O6 H6 0.8200 . ?
O6 C18 1.306(4) . ?
O7 H7 0.8500 . ?
O7 C14 1.250(4) . ?
O8 C14 1.251(5) . ?
O10 C19 1.224(4) . ?
O11 H11A 0.9452 . ?
O11 H11B 0.7893 . ?
O12 H12A 0.8500 . ?
O12 H12B 0.8500 . ?
N1 C19 1.322(5) . ?
N1 C20 1.454(5) . ?
N1 C21 1.451(5) . ?
C1 C2 1.511(4) . ?
C2 C3 1.388(5) . ?
C2 C6 1.396(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(5) . ?
C4 C5 1.506(4) . ?
C4 C7 1.380(5) . ?
C6 H6A 0.9300 . ?
C6 C8 1.385(5) . ?
C7 H7A 0.9300 . ?
C7 C8 1.400(5) . ?
C8 C9 1.440(5) . ?
C9 C10 1.200(5) . ?
C10 C11 1.435(5) . ?
C11 C0AA 1.388(5) . ?
C11 C13 1.398(5) . ?
C0AA H0AA 0.9300 . ?
C0AA C17 1.389(5) . ?
C13 H13 0.9300 . ?
C13 C15 1.397(5) . ?
C14 C15 1.506(5) . ?
C15 C16 1.384(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 C18 1.483(5) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O9 C22 1.240(5) . ?
N2 C22 1.309(6) . ?
N2 C23 1.393(7) . ?
N2 C24 1.475(7) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

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 99.19(11) . 2_545 ?
O1 Mg1 O10 87.15(11) . . ?
O1 Mg1 H12A 71.9 . . ?
O1 Mg1 O9 172.72(12) . . ?
O3 Mg1 O10 173.43(11) 2_545 . ?
O3 Mg1 H12A 84.6 2_545 . ?
O3 Mg1 O9 88.09(11) 2_545 . ?
O10 Mg1 H12A 99.2 . . ?
O11 Mg1 O1 89.81(11) . . ?
O11 Mg1 O3 88.57(12) . 2_545 ?
O11 Mg1 O10 89.72(11) . . ?
O11 Mg1 H12A 159.1 . . ?
O11 Mg1 O9 90.45(12) . . ?
O12 Mg1 O1 89.65(11) . . ?
O12 Mg1 O3 90.99(12) . 2_545 ?
O12 Mg1 O10 90.77(12) . . ?
O12 Mg1 O11 179.24(13) . . ?
O12 Mg1 H12A 20.2 . . ?
O12 Mg1 O9 90.16(13) . . ?
O9 Mg1 O10 85.58(12) . . ?
O9 Mg1 H12A 109.0 . . ?
C1 O1 Mg1 139.7(2) . . ?
C5 O3 Mg1 136.7(2) . 2 ?
C18 O6 H6 109.5 . . ?
C14 O7 H7 117.1 . . ?
C19 O10 Mg1 123.2(2) . . ?
Mg1 O11 H11A 113.9 . . ?
Mg1 O11 H11B 114.1 . . ?
H11A O11 H11B 116.8 . . ?
Mg1 O12 H12A 103.3 . . ?
Mg1 O12 H12B 115.6 . . ?
H12A O12 H12B 103.5 . . ?
C19 N1 C20 121.7(4) . . ?
C19 N1 C21 120.6(3) . . ?
C21 N1 C20 117.7(4) . . ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 118.6(3) . . ?
O2 C1 C2 116.2(3) . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 C6 119.6(3) . . ?
C6 C2 C1 119.1(3) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 120.6(3) . . ?
C7 C4 C3 119.6(3) . . ?
C7 C4 C5 119.8(3) . . ?
O3 C5 O4 125.3(3) . . ?
O3 C5 C4 119.2(3) . . ?
O4 C5 C4 115.5(3) . . ?
C2 C6 H6A 119.7 . . ?
C8 C6 C2 120.6(3) . . ?
C8 C6 H6A 119.7 . . ?
C4 C7 H7A 119.6 . . ?
C4 C7 C8 120.7(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C8 C7 119.3(3) . . ?
C6 C8 C9 122.3(3) . . ?
C7 C8 C9 118.5(3) . . ?
C10 C9 C8 174.9(4) . . ?
C9 C10 C11 175.2(4) . . ?
C0AA C11 C10 119.1(3) . . ?
C0AA C11 C13 119.0(3) . . ?
C13 C11 C10 121.9(3) . . ?
C11 C0AA H0AA 119.5 . . ?
C11 C0AA C17 121.0(3) . . ?
C17 C0AA H0AA 119.5 . . ?
C11 C13 H13 119.7 . . ?
C15 C13 C11 120.6(3) . . ?
C15 C13 H13 119.7 . . ?
O7 C14 O8 125.9(3) . . ?
O7 C14 C15 117.3(3) . . ?
O8 C14 C15 116.8(3) . . ?
C13 C15 C14 120.6(3) . . ?
C16 C15 C13 119.4(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C0AA C17 C16 119.4(3) . . ?
C0AA C17 C18 119.2(3) . . ?
C16 C17 C18 121.4(3) . . ?
O5 C18 O6 124.9(3) . . ?
O5 C18 C17 121.5(3) . . ?
O6 C18 C17 113.5(3) . . ?
O10 C19 N1 125.3(4) . . ?
O10 C19 H19 117.4 . . ?
N1 C19 H19 117.4 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 O9 Mg1 120.1(3) . . ?
C22 N2 C23 124.2(5) . . ?
C22 N2 C24 116.7(5) . . ?
C23 N2 C24 118.4(5) . . ?
O9 C22 N2 125.2(5) . . ?
O9 C22 H22 117.4 . . ?
N2 C22 H22 117.4 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
Mg1 O1 C1 O2 -33.9(6) . . . . ?
Mg1 O1 C1 C2 144.8(3) . . . . ?
Mg1 O3 C5 O4 28.1(6) 2 . . . ?
Mg1 O3 C5 C4 -151.7(3) 2 . . . ?
Mg1 O10 C19 N1 -167.6(3) . . . . ?
Mg1 O9 C22 N2 161.8(4) . . . . ?
O1 C1 C2 C3 -169.7(4) . . . . ?
O1 C1 C2 C6 6.9(5) . . . . ?
O2 C1 C2 C3 9.1(5) . . . . ?
O2 C1 C2 C6 -174.2(3) . . . . ?
O7 C14 C15 C13 -164.1(4) . . . . ?
O7 C14 C15 C16 16.9(6) . . . . ?
O8 C14 C15 C13 17.0(6) . . . . ?
O8 C14 C15 C16 -162.0(4) . . . . ?
C1 C2 C3 C4 176.0(3) . . . . ?
C1 C2 C6 C8 -176.0(3) . . . . ?
C2 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C7 -0.2(5) . . . . ?
C2 C6 C8 C7 0.1(6) . . . . ?
C2 C6 C8 C9 -179.4(3) . . . . ?
C3 C2 C6 C8 0.7(6) . . . . ?
C3 C4 C5 O3 -10.0(5) . . . . ?
C3 C4 C5 O4 170.2(3) . . . . ?
C3 C4 C7 C8 0.9(5) . . . . ?
C4 C7 C8 C6 -0.9(6) . . . . ?
C4 C7 C8 C9 178.6(3) . . . . ?
C5 C4 C7 C8 179.2(3) . . . . ?
C6 C2 C3 C4 -0.7(5) . . . . ?
C7 C4 C5 O3 171.7(3) . . . . ?
C7 C4 C5 O4 -8.0(5) . . . . ?
C10 C11 C0AA C17 178.8(3) . . . . ?
C10 C11 C13 C15 -178.1(4) . . . . ?
C11 C0AA C17 C16 -1.0(6) . . . . ?
C11 C0AA C17 C18 179.0(4) . . . . ?
C11 C13 C15 C14 -179.3(3) . . . . ?
C11 C13 C15 C16 -0.4(6) . . . . ?
C0AA C11 C13 C15 1.1(6) . . . . ?
C0AA C17 C18 O5 2.0(6) . . . . ?
C0AA C17 C18 O6 -177.3(3) . . . . ?
C13 C11 C0AA C17 -0.4(6) . . . . ?
C13 C15 C16 C17 -1.1(6) . . . . ?
C14 C15 C16 C17 177.9(3) . . . . ?
C15 C16 C17 C0AA 1.7(6) . . . . ?
C15 C16 C17 C18 -178.2(4) . . . . ?
C16 C17 C18 O5 -178.1(4) . . . . ?
C16 C17 C18 O6 2.6(5) . . . . ?
C20 N1 C19 O10 178.3(4) . . . . ?
C21 N1 C19 O10 -0.1(7) . . . . ?
C23 N2 C22 O9 -3.2(9) . . . . ?
C24 N2 C22 O9 -173.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Mg-110
_database_code_depnum_ccdc_archive 'CCDC 1573138'
_audit_update_record             
;
2018-06-20 deposited with the CCDC.
2018-07-03 downloaded from the CCDC.
;
_audit_creation_date             2018-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            Mg-110
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C36 H32 Mg4 O26)'
_chemical_formula_sum            'C18 H16 Mg2 O13'
_chemical_formula_weight         488.93
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.8934(15)
_cell_length_b                   14.1990(13)
_cell_length_c                   12.0673(11)
_cell_angle_alpha                90
_cell_angle_beta                 115.993(2)
_cell_angle_gamma                90
_cell_volume                     2601.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17548
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_min         3.097
_diffrn_ambient_temperature      295.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2140
_reflns_number_total             3022
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+4.0126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1542
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O5-H5
 0.85 with sigma of 0.01
 H5-H5_$1
 1.349 with sigma of 0.01
 Mg1-H5 \\sim Mg1_$1-H5
 with sigma of 0.02
3.a Riding coordinates:
 O6(H6A,H6B), O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.40779(5) 0.81291(5) 0.60262(7) 0.0213(2) Uani 1 1 d D . . . .
O1 O 0.51026(12) 0.73384(14) 0.62453(17) 0.0394(5) Uani 1 1 d . . . . .
O2 O 0.63106(12) 0.71525(13) 0.79918(16) 0.0344(5) Uani 1 1 d . . . . .
O3 O 0.81221(11) 0.39884(14) 0.60219(18) 0.0418(5) Uani 1 1 d . . . . .
O4 O 0.86455(12) 0.49338(16) 0.76403(19) 0.0498(6) Uani 1 1 d . . . . .
O5 O 0.5000 0.90044(16) 0.7500 0.0239(5) Uani 1 2 d DS T P . .
O6 O 0.43216(17) 0.90165(19) 0.4824(2) 0.0655(7) Uani 1 1 d . . . . .
H6A H 0.4873 0.9045 0.5044 0.098 Uiso 1 1 d R . . . .
H6B H 0.4178 0.9576 0.4913 0.098 Uiso 1 1 d R . . . .
O7 O 0.31820(12) 0.74562(14) 0.44355(16) 0.0385(5) Uani 1 1 d . . . . .
H7A H 0.3400 0.6937 0.4341 0.058 Uiso 1 1 d R . . . .
H7B H 0.3111 0.7781 0.3802 0.058 Uiso 1 1 d R . . . .
C1 C 0.58231(16) 0.69615(18) 0.6888(2) 0.0269(5) Uani 1 1 d . . . . .
C2 C 0.61198(15) 0.62345(17) 0.6236(2) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.69249(15) 0.57763(17) 0.6791(2) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.7304 0.5896 0.7613 0.029 Uiso 1 1 calc R . . . .
C4 C 0.71663(15) 0.51369(17) 0.6118(2) 0.0256(5) Uani 1 1 d . . . . .
C5 C 0.66010(16) 0.49634(17) 0.4893(2) 0.0276(5) Uani 1 1 d . . . . .
H5A H 0.6761 0.4532 0.4446 0.033 Uiso 1 1 calc R . . . .
C6 C 0.57973(16) 0.54273(18) 0.4324(2) 0.0265(5) Uani 1 1 d . . . . .
C7 C 0.55615(15) 0.60563(18) 0.5012(2) 0.0273(5) Uani 1 1 d . . . . .
H7 H 0.5020 0.6362 0.4644 0.033 Uiso 1 1 calc R . . . .
C8 C 0.80467(16) 0.46549(18) 0.6652(2) 0.0298(6) Uani 1 1 d . . . . .
C9 C 0.52353(16) 0.53197(19) 0.3033(2) 0.0297(6) Uani 1 1 d . . . . .
H5 H 0.5283(7) 0.9361(11) 0.7242(11) 0.036 Uiso 1 1 d DR . . . .


_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 Mg1 3.5558(15) 2_656 ?
Mg1 O1 1.9813(19) . ?
Mg1 O2 2.1071(19) 2_656 ?
Mg1 O3 2.0221(18) 3_455 ?
Mg1 O5 2.1693(15) . ?
Mg1 O6 2.094(2) . ?
Mg1 O7 2.0837(19) . ?
O1 C1 1.242(3) . ?
O2 Mg1 2.1071(19) 2_656 ?
O2 C1 1.251(3) . ?
O3 Mg1 2.0220(18) 3_545 ?
O3 C8 1.255(3) . ?
O4 C8 1.243(3) . ?
O5 Mg1 2.1693(15) 2_656 ?
O5 H5 0.844(9) . ?
O6 H6A 0.8508 . ?
O6 H6B 0.8508 . ?
O7 H7A 0.8544 . ?
O7 H7B 0.8543 . ?
C1 C2 1.510(3) . ?
C2 C3 1.387(3) . ?
C2 C7 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 C5 1.386(3) . ?
C4 C8 1.502(3) . ?
C5 H5A 0.9300 . ?
C5 C6 1.390(3) . ?
C6 C7 1.391(3) . ?
C6 C9 1.433(3) . ?
C7 H7 0.9300 . ?
C9 C9 1.180(5) 2_655 ?

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 Mg1 62.31(6) . 2_656 ?
O1 Mg1 O2 91.22(9) . 2_656 ?
O1 Mg1 O3 172.86(9) . 3_455 ?
O1 Mg1 O5 86.78(7) . . ?
O1 Mg1 O6 90.45(11) . . ?
O1 Mg1 O7 95.88(8) . . ?
O2 Mg1 Mg1 77.86(5) 2_656 2_656 ?
O2 Mg1 O5 101.82(7) 2_656 . ?
O3 Mg1 Mg1 110.56(6) 3_455 2_656 ?
O3 Mg1 O2 87.33(9) 3_455 2_656 ?
O3 Mg1 O5 86.68(7) 3_455 . ?
O3 Mg1 O6 91.97(11) 3_455 . ?
O3 Mg1 O7 91.00(8) 3_455 . ?
O5 Mg1 Mg1 34.96(5) . 2_656 ?
O6 Mg1 Mg1 109.93(7) . 2_656 ?
O6 Mg1 O2 171.83(9) . 2_656 ?
O6 Mg1 O5 86.26(8) . . ?
O7 Mg1 Mg1 152.34(6) . 2_656 ?
O7 Mg1 O2 86.37(8) . 2_656 ?
O7 Mg1 O5 171.36(8) . . ?
O7 Mg1 O6 85.50(9) . . ?
C1 O1 Mg1 152.55(18) . . ?
C1 O2 Mg1 121.30(16) . 2_656 ?
C8 O3 Mg1 138.29(16) . 3_545 ?
Mg1 O5 Mg1 110.09(11) . 2_656 ?
Mg1 O5 H5 109.1(9) 2_656 . ?
Mg1 O5 H5 111.1(9) . . ?
Mg1 O6 H6A 109.5 . . ?
Mg1 O6 H6B 108.7 . . ?
H6A O6 H6B 104.5 . . ?
Mg1 O7 H7A 109.7 . . ?
Mg1 O7 H7B 109.7 . . ?
H7A O7 H7B 104.2 . . ?
O1 C1 O2 125.4(2) . . ?
O1 C1 C2 115.3(2) . . ?
O2 C1 C2 119.3(2) . . ?
C3 C2 C1 123.3(2) . . ?
C7 C2 C1 117.0(2) . . ?
C7 C2 C3 119.7(2) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C8 122.3(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 C8 117.8(2) . . ?
C4 C5 H5A 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 118.9(2) . . ?
C5 C6 C9 121.6(2) . . ?
C7 C6 C9 119.4(2) . . ?
C2 C7 C6 121.0(2) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O3 C8 C4 115.4(2) . . ?
O4 C8 O3 124.4(2) . . ?
O4 C8 C4 120.2(2) . . ?
C9 C9 C6 173.87(15) 2_655 . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.683
1 1 0 1.964
0 2 0 2.869
-1 1 1 2.275

_platon_squeeze_details          
;
TITL 1_a.res in C2/c
CELL   16.8934   14.1990   12.0673     90.00    115.99     90.00
SPGR C2/c
# Solvent Accessible Volume =       753
# Electrons Found in S.A.V. =       213
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.913 0.387 0.043 !       2.54 eA-3
C102 0.779 0.250 0.049 !       2.20 eA-3
C103 0.159 0.298 0.422 !       1.99 eA-3
C104 0.168 0.269 0.367 !       1.47 eA-3
C105 0.130 0.249 0.246 !       1.09 eA-3
C106 0.950 0.300 0.207 !       1.03 eA-3
C107 1.000 0.328 0.250 !       0.96 eA-3
C108 0.901 0.283 0.244 !       0.83 eA-3
Q109 0.473 0.063 0.282 !       0.77 eA-3
C110 0.840 0.193 0.240 !       0.72 eA-3
C111 0.983 0.283 0.292 !       0.70 eA-3
Q112 0.095 0.280 0.155 !       0.68 eA-3
C113 0.782 0.154 0.145 !       0.58 eA-3
Q114 0.789 0.183 0.457 !       0.57 eA-3
Q115 0.304 0.466 0.358 !       0.52 eA-3
Q116 0.400 0.344 0.345 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.638 0.250 -0.112 375 107 ' '
2 0.138 0.750 -0.112 375 107 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
