# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2014

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

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Mg5 O22, H22 O11'
_chemical_formula_sum            'C20 H36 Mg5 O33'
_chemical_formula_weight         926.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3742(3)
_cell_length_b                   11.4011(6)
_cell_length_c                   11.6706(6)
_cell_angle_alpha                89.666(4)
_cell_angle_beta                 76.813(4)
_cell_angle_gamma                74.971(4)
_cell_volume                     921.16(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4999
_cell_measurement_theta_min      2.5007
_cell_measurement_theta_max      28.8737

_exptl_crystal_description       rod-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7769
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         26.73
_reflns_number_total             3872
_reflns_number_gt                3149
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_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)+(0.0050P)²+1.5000P] 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         3872
_refine_ls_number_parameters     313
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.000
_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 0.54122(9) 0.14697(6) 0.67436(6) 0.01407(15) Uani 1 1 d . . .
Mg2 Mg 0.68751(9) 0.13197(6) 0.36399(6) 0.01234(14) Uani 1 1 d . . .
Mg3 Mg 1.0000 0.0000 0.5000 0.00987(19) Uani 1 2 d S . .
O1 O 0.3264(2) 0.25246(14) 0.60626(13) 0.0229(3) Uani 1 1 d . . .
O2 O 0.3971(2) 0.22060(14) 0.41132(13) 0.0216(3) Uani 1 1 d . . .
O3 O 0.0025(2) 0.17899(12) 0.51094(13) 0.0177(3) Uani 1 1 d . . .
O4 O -0.2260(2) 0.27349(13) 0.41980(14) 0.0220(3) Uani 1 1 d . . .
O5 O 0.97798(19) 0.02162(13) 0.32188(11) 0.0151(3) Uani 1 1 d . . .
O6 O 1.2742(2) -0.07218(16) 0.22082(13) 0.0249(4) Uani 1 1 d . . .
O7 O 1.3221(2) 0.16767(14) -0.16235(12) 0.0190(3) Uani 1 1 d . . .
O8 O 1.36635(19) 0.00991(13) -0.28043(12) 0.0157(3) Uani 1 1 d . . .
O9 O 0.70107(18) 0.05109(12) 0.52381(11) 0.0117(3) Uani 1 1 d . . .
H9A H 0.6599 -0.0237 0.5208 0.014 Uiso 1 1 calc R . .
O10 O 0.6121(3) 0.30367(17) 0.70135(18) 0.0358(4) Uani 1 1 d D . .
H10A H 0.532(3) 0.3695(15) 0.706(3) 0.054 Uiso 1 1 d D . .
H10B H 0.711(3) 0.306(2) 0.722(3) 0.054 Uiso 1 1 d D . .
O11 O 0.7100(3) 0.22386(16) 0.20684(16) 0.0347(4) Uani 1 1 d D . .
H11A H 0.668(4) 0.208(2) 0.1513(19) 0.052 Uiso 1 1 d D . .
H11B H 0.708(4) 0.2948(12) 0.218(2) 0.052 Uiso 1 1 d D . .
C1 C 0.2984(3) 0.27715(18) 0.50623(18) 0.0138(4) Uani 1 1 d . . .
C2 C 0.1395(3) 0.39039(18) 0.50154(17) 0.0128(4) Uani 1 1 d . . .
C3 C 0.1786(3) 0.50135(18) 0.51597(18) 0.0156(4) Uani 1 1 d . . .
H3 H 0.2993 0.5023 0.5268 0.019 Uiso 1 1 calc R . .
C4 C -0.0421(3) 0.38894(18) 0.48529(17) 0.0137(4) Uani 1 1 d . . .
C5 C -0.0928(3) 0.27101(18) 0.47119(18) 0.0142(4) Uani 1 1 d . . .
C6 C 1.1006(3) -0.02138(18) 0.22770(17) 0.0132(4) Uani 1 1 d . . .
C7 C 1.0387(3) -0.00926(19) 0.11257(17) 0.0142(4) Uani 1 1 d . . .
C8 C 1.1640(3) 0.0248(2) 0.01798(17) 0.0164(4) Uani 1 1 d . . .
H8 H 1.2749 0.0419 0.0303 0.020 Uiso 1 1 calc R . .
C9 C 1.1288(3) 0.03399(19) -0.09436(17) 0.0144(4) Uani 1 1 d . . .
C10 C 1.2784(3) 0.07364(18) -0.18569(17) 0.0130(4) Uani 1 1 d . . .
O12 O 0.4553(6) 0.7544(3) 0.9905(3) 0.1118(13) Uani 1 1 d D . .
H12A H 0.405(8) 0.697(4) 1.003(4) 0.168 Uiso 1 1 d D . .
H12B H 0.456(9) 0.791(4) 1.051(2) 0.168 Uiso 1 1 d D . .
O13 O 0.9366(4) 0.3146(3) 0.7734(2) 0.0931(10) Uani 1 1 d . . .
H13A H 1.0456 0.2889 0.7283 0.140 Uiso 1 1 d R . .
H13B H 0.9047 0.3905 0.7852 0.140 Uiso 1 1 d R . .
O14 O 0.6578(7) 0.4750(3) 0.2359(4) 0.165(2) Uani 1 1 d . . .
H14A H 0.6394 0.4808 0.1684 0.247 Uiso 1 1 d R . .
H14B H 0.7737 0.4694 0.2140 0.247 Uiso 1 1 d R . .
O15 O 0.437(3) 0.511(2) 1.015(3) 0.164(7) Uani 0.50 1 d P . .
O16A O 0.2337(7) 0.2390(5) 0.2116(4) 0.1025(14) Uani 0.75 1 d P . .
O16B O 0.2436(18) 0.3712(16) 0.2146(9) 0.103(5) Uani 0.25 1 d P . .
O17A O 0.0388(14) 0.4578(8) 0.1625(8) 0.123(3) Uani 0.40 1 d P . .
O17B O 0.1115(15) 0.4021(8) -0.0727(11) 0.121(4) Uani 0.35 1 d P . .
O17C O 0.0141(18) 0.3149(10) 0.0409(14) 0.106(5) Uani 0.25 1 d P . .


_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 O9 2.0201(15) . ?
Mg1 O10 2.0323(19) . ?
Mg1 O1 2.0402(16) . ?
Mg1 O6 2.0546(16) 2_756 ?
Mg1 O7 2.1682(15) 1_456 ?
Mg1 O8 2.2602(15) 1_456 ?
Mg1 C10 2.550(2) 1_456 ?
Mg1 Mg3 3.5147(7) . ?
Mg1 Mg2 3.5273(9) . ?
Mg2 O4 2.0419(16) 1_655 ?
Mg2 O8 2.0624(15) 2_755 ?
Mg2 O2 2.0632(15) . ?
Mg2 O9 2.0873(14) . ?
Mg2 O11 2.1018(18) . ?
Mg2 O5 2.1312(15) . ?
Mg2 Mg3 3.1523(7) . ?
Mg3 O3 2.0505(14) 2_656 ?
Mg3 O3 2.0505(14) 1_655 ?
Mg3 O9 2.0814(12) . ?
Mg3 O9 2.0814(12) 2_756 ?
Mg3 O5 2.1297(13) 2_756 ?
Mg3 O5 2.1297(13) . ?
Mg3 Mg2 3.1523(7) 2_756 ?
Mg3 Mg1 3.5147(7) 2_756 ?
O1 C1 1.249(2) . ?
O2 C1 1.253(2) . ?
O3 C5 1.253(2) . ?
O3 Mg3 2.0505(14) 1_455 ?
O4 C5 1.257(2) . ?
O4 Mg2 2.0419(16) 1_455 ?
O5 C6 1.261(2) . ?
O6 C6 1.245(2) . ?
O6 Mg1 2.0546(16) 2_756 ?
O7 C10 1.245(2) . ?
O7 Mg1 2.1682(15) 1_654 ?
O8 C10 1.269(2) . ?
O8 Mg2 2.0624(15) 2_755 ?
O8 Mg1 2.2602(15) 1_654 ?
O9 H9A 0.9800 . ?
O10 H10A 0.818(10) . ?
O10 H10B 0.824(10) . ?
O11 H11A 0.817(9) . ?
O11 H11B 0.815(9) . ?
C1 C2 1.512(3) . ?
C2 C3 1.387(3) . ?
C2 C4 1.400(3) . ?
C3 C4 1.390(3) 2_566 ?
C3 H3 0.9300 . ?
C4 C3 1.390(3) 2_566 ?
C4 C5 1.505(3) . ?
C6 C7 1.509(3) . ?
C7 C8 1.392(3) . ?
C7 C9 1.397(3) 2_755 ?
C8 C9 1.392(3) . ?
C8 H8 0.9300 . ?
C9 C7 1.397(3) 2_755 ?
C9 C10 1.508(3) . ?
C10 Mg1 2.5502(19) 1_654 ?
O12 H12A 0.832(10) . ?
O12 H12B 0.826(10) . ?
O13 H13A 0.8343 . ?
O13 H13B 0.8398 . ?
O14 H14A 0.8290 . ?
O14 H14B 0.8200 . ?
O15 O15 0.88(3) 2_667 ?
O16A O16B 1.529(17) . ?
O16B O17A 1.807(15) . ?
O17B O17C 1.784(17) . ?

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
O9 Mg1 O10 113.51(7) . . ?
O9 Mg1 O1 97.74(6) . . ?
O10 Mg1 O1 86.07(8) . . ?
O9 Mg1 O6 96.57(6) . 2_756 ?
O10 Mg1 O6 85.28(8) . 2_756 ?
O1 Mg1 O6 165.33(7) . 2_756 ?
O9 Mg1 O7 151.13(6) . 1_456 ?
O10 Mg1 O7 95.31(7) . 1_456 ?
O1 Mg1 O7 85.53(6) . 1_456 ?
O6 Mg1 O7 83.50(6) 2_756 1_456 ?
O9 Mg1 O8 92.25(6) . 1_456 ?
O10 Mg1 O8 154.22(7) . 1_456 ?
O1 Mg1 O8 89.53(6) . 1_456 ?
O6 Mg1 O8 93.13(6) 2_756 1_456 ?
O7 Mg1 O8 58.99(5) 1_456 1_456 ?
O9 Mg1 C10 122.03(7) . 1_456 ?
O10 Mg1 C10 124.46(8) . 1_456 ?
O1 Mg1 C10 86.89(6) . 1_456 ?
O6 Mg1 C10 88.26(6) 2_756 1_456 ?
O7 Mg1 C10 29.19(6) 1_456 1_456 ?
O8 Mg1 C10 29.81(6) 1_456 1_456 ?
O9 Mg1 Mg3 31.55(4) . . ?
O10 Mg1 Mg3 94.41(6) . . ?
O1 Mg1 Mg3 122.93(5) . . ?
O6 Mg1 Mg3 69.62(4) 2_756 . ?
O7 Mg1 Mg3 150.48(5) 1_456 . ?
O8 Mg1 Mg3 109.17(4) 1_456 . ?
C10 Mg1 Mg3 133.92(5) 1_456 . ?
O9 Mg1 Mg2 31.38(4) . . ?
O10 Mg1 Mg2 96.40(6) . . ?
O1 Mg1 Mg2 70.01(5) . . ?
O6 Mg1 Mg2 122.77(5) 2_756 . ?
O7 Mg1 Mg2 151.98(5) 1_456 . ?
O8 Mg1 Mg2 105.92(4) 1_456 . ?
C10 Mg1 Mg2 131.77(5) 1_456 . ?
Mg3 Mg1 Mg2 53.184(15) . . ?
O4 Mg2 O8 170.07(7) 1_655 2_755 ?
O4 Mg2 O2 94.54(7) 1_655 . ?
O8 Mg2 O2 91.52(6) 2_755 . ?
O4 Mg2 O9 90.26(6) 1_655 . ?
O8 Mg2 O9 96.90(6) 2_755 . ?
O2 Mg2 O9 96.24(6) . . ?
O4 Mg2 O11 82.12(7) 1_655 . ?
O8 Mg2 O11 90.12(7) 2_755 . ?
O2 Mg2 O11 89.19(7) . . ?
O9 Mg2 O11 170.99(7) . . ?
O4 Mg2 O5 90.77(6) 1_655 . ?
O8 Mg2 O5 83.80(6) 2_755 . ?
O2 Mg2 O5 173.29(7) . . ?
O9 Mg2 O5 79.61(5) . . ?
O11 Mg2 O5 95.61(7) . . ?
O4 Mg2 Mg3 77.68(4) 1_655 . ?
O8 Mg2 Mg3 103.37(5) 2_755 . ?
O2 Mg2 Mg3 135.26(5) . . ?
O9 Mg2 Mg3 40.80(4) . . ?
O11 Mg2 Mg3 131.87(6) . . ?
O5 Mg2 Mg3 42.27(4) . . ?
O4 Mg2 Mg1 74.49(5) 1_655 . ?
O8 Mg2 Mg1 114.95(5) 2_755 . ?
O2 Mg2 Mg1 72.22(5) . . ?
O9 Mg2 Mg1 30.26(4) . . ?
O11 Mg2 Mg1 148.48(6) . . ?
O5 Mg2 Mg1 105.39(4) . . ?
Mg3 Mg2 Mg1 63.202(16) . . ?
O3 Mg3 O3 180.000(1) 2_656 1_655 ?
O3 Mg3 O9 89.48(5) 2_656 . ?
O3 Mg3 O9 90.52(5) 1_655 . ?
O3 Mg3 O9 90.52(5) 2_656 2_756 ?
O3 Mg3 O9 89.48(5) 1_655 2_756 ?
O9 Mg3 O9 180.00(7) . 2_756 ?
O3 Mg3 O5 88.53(6) 2_656 2_756 ?
O3 Mg3 O5 91.47(6) 1_655 2_756 ?
O9 Mg3 O5 100.23(5) . 2_756 ?
O9 Mg3 O5 79.77(5) 2_756 2_756 ?
O3 Mg3 O5 91.47(6) 2_656 . ?
O3 Mg3 O5 88.53(6) 1_655 . ?
O9 Mg3 O5 79.77(5) . . ?
O9 Mg3 O5 100.23(5) 2_756 . ?
O5 Mg3 O5 180.0 2_756 . ?
O3 Mg3 Mg2 103.62(4) 2_656 . ?
O3 Mg3 Mg2 76.38(4) 1_655 . ?
O9 Mg3 Mg2 40.94(4) . . ?
O9 Mg3 Mg2 139.06(4) 2_756 . ?
O5 Mg3 Mg2 137.70(4) 2_756 . ?
O5 Mg3 Mg2 42.30(4) . . ?
O3 Mg3 Mg2 76.38(4) 2_656 2_756 ?
O3 Mg3 Mg2 103.62(4) 1_655 2_756 ?
O9 Mg3 Mg2 139.06(4) . 2_756 ?
O9 Mg3 Mg2 40.94(4) 2_756 2_756 ?
O5 Mg3 Mg2 42.30(4) 2_756 2_756 ?
O5 Mg3 Mg2 137.70(4) . 2_756 ?
Mg2 Mg3 Mg2 180.000(18) . 2_756 ?
O3 Mg3 Mg1 104.22(4) 2_656 . ?
O3 Mg3 Mg1 75.78(4) 1_655 . ?
O9 Mg3 Mg1 30.51(4) . . ?
O9 Mg3 Mg1 149.49(4) 2_756 . ?
O5 Mg3 Mg1 74.16(4) 2_756 . ?
O5 Mg3 Mg1 105.84(4) . . ?
Mg2 Mg3 Mg1 63.614(16) . . ?
Mg2 Mg3 Mg1 116.386(16) 2_756 . ?
O3 Mg3 Mg1 75.78(4) 2_656 2_756 ?
O3 Mg3 Mg1 104.22(4) 1_655 2_756 ?
O9 Mg3 Mg1 149.49(4) . 2_756 ?
O9 Mg3 Mg1 30.51(4) 2_756 2_756 ?
O5 Mg3 Mg1 105.84(4) 2_756 2_756 ?
O5 Mg3 Mg1 74.16(4) . 2_756 ?
Mg2 Mg3 Mg1 116.386(16) . 2_756 ?
Mg2 Mg3 Mg1 63.614(16) 2_756 2_756 ?
Mg1 Mg3 Mg1 180.00(2) . 2_756 ?
C1 O1 Mg1 136.99(14) . . ?
C1 O2 Mg2 129.66(13) . . ?
C5 O3 Mg3 130.68(13) . 1_455 ?
C5 O4 Mg2 129.04(13) . 1_455 ?
C6 O5 Mg3 129.62(12) . . ?
C6 O5 Mg2 134.94(13) . . ?
Mg3 O5 Mg2 95.43(5) . . ?
C6 O6 Mg1 140.68(13) . 2_756 ?
C10 O7 Mg1 92.68(12) . 1_654 ?
C10 O8 Mg2 132.55(12) . 2_755 ?
C10 O8 Mg1 87.86(11) . 1_654 ?
Mg2 O8 Mg1 138.12(7) 2_755 1_654 ?
Mg1 O9 Mg3 117.94(7) . . ?
Mg1 O9 Mg2 118.35(7) . . ?
Mg3 O9 Mg2 98.26(5) . . ?
Mg1 O9 H9A 107.1 . . ?
Mg3 O9 H9A 107.1 . . ?
Mg2 O9 H9A 107.1 . . ?
Mg1 O10 H10A 120.7(19) . . ?
Mg1 O10 H10B 123.5(19) . . ?
H10A O10 H10B 114.6(17) . . ?
Mg2 O11 H11A 124.2(19) . . ?
Mg2 O11 H11B 112(2) . . ?
H11A O11 H11B 116.1(17) . . ?
O1 C1 O2 125.53(19) . . ?
O1 C1 C2 115.75(18) . . ?
O2 C1 C2 118.58(18) . . ?
C3 C2 C4 119.11(18) . . ?
C3 C2 C1 116.98(17) . . ?
C4 C2 C1 123.91(17) . . ?
C2 C3 C4 121.78(18) . 2_566 ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 2_566 . ?
C3 C4 C2 119.12(18) 2_566 . ?
C3 C4 C5 119.69(17) 2_566 . ?
C2 C4 C5 121.19(18) . . ?
O3 C5 O4 125.83(18) . . ?
O3 C5 C4 117.12(17) . . ?
O4 C5 C4 117.05(17) . . ?
O6 C6 O5 124.89(18) . . ?
O6 C6 C7 115.93(17) . . ?
O5 C6 C7 119.17(17) . . ?
C8 C7 C9 118.90(18) . 2_755 ?
C8 C7 C6 116.29(17) . . ?
C9 C7 C6 124.76(17) 2_755 . ?
C9 C8 C7 122.22(18) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C7 118.88(18) . 2_755 ?
C8 C9 C10 115.01(17) . . ?
C7 C9 C10 126.10(17) 2_755 . ?
O7 C10 O8 120.46(17) . . ?
O7 C10 C9 117.90(17) . . ?
O8 C10 C9 121.50(18) . . ?
O7 C10 Mg1 58.13(10) . 1_654 ?
O8 C10 Mg1 62.33(10) . 1_654 ?
C9 C10 Mg1 175.11(14) . 1_654 ?
H12A O12 H12B 114.1(19) . . ?
H13A O13 H13B 112.3 . . ?
H14A O14 H14B 94.0 . . ?
O16A O16B O17A 105.9(9) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O2 0.98 2.48 3.403(2) 156.4 2_656
O10 H10A O14 0.818(10) 1.963(14) 2.760(4) 164(3) 2_666
O10 H10B O13 0.824(10) 1.918(10) 2.742(3) 178(3) .
O11 H11A O12 0.817(9) 2.056(15) 2.823(3) 156(2) 2_666
O11 H11B O14 0.815(9) 1.994(12) 2.800(4) 170(3) .
O12 H12A O15 0.832(10) 2.08(4) 2.83(3) 149(6) .
O12 H12A O15 0.832(10) 2.33(5) 2.91(3) 127(5) 2_667
O12 H12B O6 0.826(10) 2.43(3) 3.158(4) 148(6) 1_466
O13 H13A O1 0.83 2.17 2.995(3) 170.9 1_655
O13 H13B O17A 0.84 2.01 2.767(10) 149.7 2_666
O14 H14A O15 0.83 2.33 3.15(3) 174.5 2_666
O14 H14B O17A 0.82 1.88 2.699(11) 179.4 1_655

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 965518'
