# 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_en52

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H42 Cl2 Mg2 O6'
_chemical_formula_sum            'C28 H42 Cl2 Mg2 O6'
_chemical_formula_weight         594.14

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'
Cl Cl 0.3639 0.7018 '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   P2(1)/c

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

_cell_length_a                   7.23120(10)
_cell_length_b                   10.8165(2)
_cell_length_c                   19.6313(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.125(7)
_cell_angle_gamma                90.00
_cell_volume                     1534.43(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    26696
_cell_measurement_theta_min      4.50
_cell_measurement_theta_max      68.30

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_absorpt_coefficient_mu    2.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 4146 images x 2 sec / 10 sec @ 42.00 mm; 1.0 deg omega scans; 40kV/30mA 
;

_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            42069
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.51
_diffrn_reflns_theta_max         68.24
_reflns_number_total             2810
_reflns_number_gt                2519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0691P)²+1.0409P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2810
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1229
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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
Cl1 Cl 1.18297(6) 0.73062(5) 0.45098(2) 0.01976(18) Uani 1 1 d . . .
Mg1 Mg 0.94715(9) 0.86515(6) 0.47968(3) 0.0158(2) Uani 1 1 d . . .
O1 O 1.0031(2) 1.03079(14) 0.43801(7) 0.0182(3) Uani 1 1 d . . .
O2 O 0.7234(2) 0.84205(14) 0.41202(7) 0.0214(3) Uani 1 1 d . . .
O3 O 0.7998(2) 0.73615(14) 0.53778(7) 0.0189(3) Uani 1 1 d . . .
C1 C 0.9839(3) 1.06874(19) 0.37249(10) 0.0168(4) Uani 1 1 d . . .
C2 C 1.0586(3) 1.0005(2) 0.32009(10) 0.0202(4) Uani 1 1 d . . .
H2A H 1.1249 0.9265 0.3302 0.024 Uiso 1 1 calc R . .
C3 C 1.0363(3) 1.0408(2) 0.25248(11) 0.0248(5) Uani 1 1 d . . .
H3A H 1.0899 0.9947 0.2171 0.030 Uiso 1 1 calc R . .
C4 C 0.9369(3) 1.1471(2) 0.23659(11) 0.0240(5) Uani 1 1 d . . .
H4A H 0.9207 1.1735 0.1906 0.029 Uiso 1 1 calc R . .
C5 C 0.8613(3) 1.2143(2) 0.28883(11) 0.0211(5) Uani 1 1 d . . .
H5A H 0.7930 1.2874 0.2785 0.025 Uiso 1 1 calc R . .
C6 C 0.8844(3) 1.1761(2) 0.35628(10) 0.0184(4) Uani 1 1 d . . .
H6A H 0.8322 1.2233 0.3915 0.022 Uiso 1 1 calc R . .
C7 C 0.6761(3) 0.7238(2) 0.38130(12) 0.0258(5) Uani 1 1 d . . .
H7A H 0.5890 0.6781 0.4097 0.031 Uiso 1 1 calc R . .
H7B H 0.7885 0.6729 0.3762 0.031 Uiso 1 1 calc R . .
C8 C 0.5860(4) 0.7539(3) 0.31166(14) 0.0418(7) Uani 1 1 d . . .
H8A H 0.4635 0.7134 0.3061 0.050 Uiso 1 1 calc R . .
H8B H 0.6651 0.7258 0.2746 0.050 Uiso 1 1 calc R . .
C9 C 0.5659(3) 0.8949(3) 0.31085(12) 0.0304(5) Uani 1 1 d . . .
H9A H 0.6640 0.9340 0.2844 0.036 Uiso 1 1 calc R . .
H9B H 0.4434 0.9201 0.2914 0.036 Uiso 1 1 calc R . .
C10 C 0.5861(3) 0.9284(2) 0.38578(11) 0.0235(5) Uani 1 1 d . . .
H10A H 0.6289 1.0148 0.3918 0.028 Uiso 1 1 calc R . .
H10B H 0.4674 0.9179 0.4087 0.028 Uiso 1 1 calc R . .
C11 C 0.8381(3) 0.6081(2) 0.55514(11) 0.0233(5) Uani 1 1 d . . .
H11A H 0.9715 0.5960 0.5663 0.028 Uiso 1 1 calc R . .
H11B H 0.8009 0.5528 0.5168 0.028 Uiso 1 1 calc R . .
C12 C 0.7244(4) 0.5823(3) 0.61657(13) 0.0351(6) Uani 1 1 d . . .
H12A H 0.6941 0.4933 0.6201 0.042 Uiso 1 1 calc R . .
H12B H 0.7898 0.6093 0.6592 0.042 Uiso 1 1 calc R . .
C13 C 0.5544(4) 0.6581(3) 0.60197(15) 0.0376(6) Uani 1 1 d . . .
H13A H 0.4905 0.6775 0.6444 0.045 Uiso 1 1 calc R . .
H13B H 0.4673 0.6147 0.5701 0.045 Uiso 1 1 calc R . .
C14 C 0.6309(3) 0.7749(2) 0.56967(11) 0.0225(5) Uani 1 1 d . . .
H14A H 0.5412 0.8090 0.5353 0.027 Uiso 1 1 calc R . .
H14B H 0.6579 0.8387 0.6048 0.027 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Mg1 2.3268(8) . ?
Mg1 O1 1.9910(15) 3_776 ?
Mg1 O1 2.0169(16) . ?
Mg1 O2 2.0700(15) . ?
Mg1 O3 2.1150(16) . ?
Mg1 Mg1 3.1122(14) 3_776 ?
O1 C1 1.352(2) . ?
O1 Mg1 1.9910(15) 3_776 ?
O2 C10 1.444(3) . ?
O2 C7 1.449(3) . ?
O3 C11 1.451(3) . ?
O3 C14 1.455(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.401(3) . ?
C3 C4 1.385(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.391(3) . ?
C7 C8 1.527(3) . ?
C8 C9 1.532(4) . ?
C9 C10 1.517(3) . ?
C11 C12 1.511(3) . ?
C12 C13 1.496(4) . ?
C13 C14 1.526(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 78.11(6) 3_776 . ?
O1 Mg1 O2 134.61(7) 3_776 . ?
O1 Mg1 O2 90.62(6) . . ?
O1 Mg1 O3 90.84(6) 3_776 . ?
O1 Mg1 O3 156.56(7) . . ?
O2 Mg1 O3 82.48(6) . . ?
O1 Mg1 Cl1 115.99(5) 3_776 . ?
O1 Mg1 Cl1 107.30(5) . . ?
O2 Mg1 Cl1 109.36(5) . . ?
O3 Mg1 Cl1 96.11(5) . . ?
O1 Mg1 Mg1 39.36(4) 3_776 3_776 ?
O1 Mg1 Mg1 38.76(4) . 3_776 ?
O2 Mg1 Mg1 117.15(6) . 3_776 ?
O3 Mg1 Mg1 127.16(5) . 3_776 ?
Cl1 Mg1 Mg1 118.23(4) . 3_776 ?
C1 O1 Mg1 127.55(13) . 3_776 ?
C1 O1 Mg1 129.81(13) . . ?
Mg1 O1 Mg1 101.88(6) 3_776 . ?
C10 O2 C7 105.87(16) . . ?
C10 O2 Mg1 131.42(13) . . ?
C7 O2 Mg1 122.71(13) . . ?
C11 O3 C14 109.26(15) . . ?
C11 O3 Mg1 131.37(12) . . ?
C14 O3 Mg1 119.34(13) . . ?
O1 C1 C2 120.87(19) . . ?
O1 C1 C6 120.21(18) . . ?
C2 C1 C6 118.90(18) . . ?
C1 C2 C3 120.1(2) . . ?
C4 C3 C2 120.8(2) . . ?
C3 C4 C5 118.97(19) . . ?
C4 C5 C6 120.8(2) . . ?
C5 C6 C1 120.44(19) . . ?
O2 C7 C8 105.7(2) . . ?
C7 C8 C9 104.9(2) . . ?
C10 C9 C8 102.9(2) . . ?
O2 C10 C9 103.38(18) . . ?
O3 C11 C12 105.01(17) . . ?
C13 C12 C11 102.3(2) . . ?
C12 C13 C14 103.0(2) . . ?
O3 C14 C13 105.27(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C1 -170.4(2) 3_776 . . . ?
O2 Mg1 O1 C1 -34.76(17) . . . . ?
O3 Mg1 O1 C1 -107.0(2) . . . . ?
Cl1 Mg1 O1 C1 75.76(17) . . . . ?
Mg1 Mg1 O1 C1 -170.4(2) 3_776 . . . ?
O1 Mg1 O1 Mg1 0.0 3_776 . . 3_776 ?
O2 Mg1 O1 Mg1 135.68(7) . . . 3_776 ?
O3 Mg1 O1 Mg1 63.41(18) . . . 3_776 ?
Cl1 Mg1 O1 Mg1 -113.79(6) . . . 3_776 ?
O1 Mg1 O2 C10 34.5(2) 3_776 . . . ?
O1 Mg1 O2 C10 -39.27(17) . . . . ?
O3 Mg1 O2 C10 118.26(17) . . . . ?
Cl1 Mg1 O2 C10 -147.87(16) . . . . ?
Mg1 Mg1 O2 C10 -9.83(19) 3_776 . . . ?
O1 Mg1 O2 C7 -144.85(15) 3_776 . . . ?
O1 Mg1 O2 C7 141.33(16) . . . . ?
O3 Mg1 O2 C7 -61.14(16) . . . . ?
Cl1 Mg1 O2 C7 32.72(17) . . . . ?
Mg1 Mg1 O2 C7 170.77(14) 3_776 . . . ?
O1 Mg1 O3 C11 -114.59(17) 3_776 . . . ?
O1 Mg1 O3 C11 -175.65(17) . . . . ?
O2 Mg1 O3 C11 110.45(18) . . . . ?
Cl1 Mg1 O3 C11 1.66(18) . . . . ?
Mg1 Mg1 O3 C11 -131.03(16) 3_776 . . . ?
O1 Mg1 O3 C14 63.42(15) 3_776 . . . ?
O1 Mg1 O3 C14 2.4(3) . . . . ?
O2 Mg1 O3 C14 -71.53(14) . . . . ?
Cl1 Mg1 O3 C14 179.68(14) . . . . ?
Mg1 Mg1 O3 C14 46.98(16) 3_776 . . . ?
Mg1 O1 C1 C2 140.32(17) 3_776 . . . ?
Mg1 O1 C1 C2 -51.5(3) . . . . ?
Mg1 O1 C1 C6 -41.2(3) 3_776 . . . ?
Mg1 O1 C1 C6 127.01(18) . . . . ?
O1 C1 C2 C3 179.59(19) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
O1 C1 C6 C5 -178.83(18) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
C10 O2 C7 C8 30.7(2) . . . . ?
Mg1 O2 C7 C8 -149.73(17) . . . . ?
O2 C7 C8 C9 -6.9(3) . . . . ?
C7 C8 C9 C10 -17.8(3) . . . . ?
C7 O2 C10 C9 -42.4(2) . . . . ?
Mg1 O2 C10 C9 138.09(16) . . . . ?
C8 C9 C10 O2 36.5(2) . . . . ?
C14 O3 C11 C12 -18.1(2) . . . . ?
Mg1 O3 C11 C12 160.03(16) . . . . ?
O3 C11 C12 C13 35.1(3) . . . . ?
C11 C12 C13 C14 -38.1(3) . . . . ?
C11 O3 C14 C13 -5.9(2) . . . . ?
Mg1 O3 C14 C13 175.63(15) . . . . ?
C12 C13 C14 O3 27.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 999561'
#######################################################################
#
#                 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_en5153

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H78 Cl2 Mg4 O12'
_chemical_formula_sum            'C60 H78 Cl2 Mg4 O12'
_chemical_formula_weight         1159.36

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   12.8707(7)
_cell_length_b                   19.0698(4)
_cell_length_c                   12.8991(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.113(4)
_cell_angle_gamma                90.00
_cell_volume                     3095.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    46672
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      68.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.6604
_exptl_absorpt_process_details   
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;

_exptl_special_details           
; 
 4088 images x 1 sec / 8 sec @ 42.00 mm; 1.0 deg omega scans; 40kV/30mA 
 A destructive phase change at low temperatures required data collection 
 at 250K.  The phase change occurs between 200K-250K but was not further 
 investigated. 
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.257
_diffrn_reflns_number            75202
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.64
_diffrn_reflns_theta_max         68.25
_reflns_number_total             5663
_reflns_number_gt                5345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r12'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Considerable conformational disorder of all of the THF coordinated ligands 
 required use of numerous restraints to maintain a chemically sensible model. 
 (SAME/SADI/SIMU/DELU/SUMP).  Each THF is modeled as having three distinct 
 orientations.  The final SHELX .res file is appended. 
  
 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)+(0.0478P)²+0.8349P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5663
_refine_ls_number_parameters     631
_refine_ls_number_restraints     448
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.033
_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
Cl1 Cl 0.44293(2) 0.263032(16) 0.76624(2) 0.05689(8) Uani 1 1 d . A .
Mg1 Mg 0.38831(2) 0.199014(17) 0.61059(2) 0.03554(8) Uani 1 1 d . . .
Mg2 Mg 0.48102(2) 0.052271(16) 0.58500(2) 0.03114(7) Uani 1 1 d . . .
O1 O 0.3989(2) 0.28140(15) 0.5060(2) 0.0486(9) Uani 0.3653(1) 1 d PDU A 1
C1 C 0.3762(4) 0.2689(2) 0.3893(3) 0.0586(12) Uani 0.3653(1) 1 d PDU A 1
H1A H 0.4245 0.2333 0.3714 0.070 Uiso 0.3653(1) 1 calc PR A 1
H1B H 0.3030 0.2527 0.3646 0.070 Uiso 0.3653(1) 1 calc PR A 1
C2 C 0.3926(5) 0.3376(3) 0.3387(4) 0.0846(17) Uani 0.3653(1) 1 d PDU A 1
H2A H 0.3281 0.3663 0.3253 0.102 Uiso 0.3653(1) 1 calc PR A 1
H2B H 0.4177 0.3313 0.2726 0.102 Uiso 0.3653(1) 1 calc PR A 1
C3 C 0.4780(4) 0.3677(3) 0.4264(4) 0.0949(16) Uani 0.3653(1) 1 d PDU A 1
H3A H 0.4862 0.4183 0.4177 0.114 Uiso 0.3653(1) 1 calc PR A 1
H3B H 0.5466 0.3446 0.4296 0.114 Uiso 0.3653(1) 1 calc PR A 1
C4 C 0.4335(5) 0.3513(3) 0.5231(4) 0.0805(18) Uani 0.3653(1) 1 d PDU A 1
H4A H 0.4883 0.3556 0.5882 0.097 Uiso 0.3653(1) 1 calc PR A 1
H4B H 0.3742 0.3826 0.5278 0.097 Uiso 0.3653(1) 1 calc PR A 1
O1A O 0.3989(3) 0.28236(16) 0.4999(2) 0.0467(9) Uani 0.4146(2) 1 d PDU A 2
C1A C 0.3528(5) 0.2791(3) 0.3902(4) 0.0805(17) Uani 0.4146(2) 1 d PDU A 2
H1C H 0.2768 0.2903 0.3770 0.097 Uiso 0.4146(2) 1 calc PR A 2
H1D H 0.3618 0.2325 0.3616 0.097 Uiso 0.4146(2) 1 calc PR A 2
C2A C 0.4130(6) 0.3337(3) 0.3415(4) 0.0915(19) Uani 0.4146(2) 1 d PDU A 2
H2C H 0.3715 0.3504 0.2734 0.110 Uiso 0.4146(2) 1 calc PR A 2
H2D H 0.4813 0.3155 0.3312 0.110 Uiso 0.4146(2) 1 calc PR A 2
C3A C 0.4280(4) 0.3911(2) 0.4252(3) 0.0714(12) Uani 0.4146(2) 1 d PDU A 2
H3C H 0.4852 0.4235 0.4177 0.086 Uiso 0.4146(2) 1 calc PR A 2
H3D H 0.3624 0.4176 0.4230 0.086 Uiso 0.4146(2) 1 calc PR A 2
C4A C 0.4572(4) 0.3481(2) 0.5236(4) 0.0592(12) Uani 0.4146(2) 1 d PDU A 2
H4C H 0.5340 0.3394 0.5412 0.071 Uiso 0.4146(2) 1 calc PR A 2
H4D H 0.4367 0.3720 0.5834 0.071 Uiso 0.4146(2) 1 calc PR A 2
O1B O 0.3953(6) 0.2823(3) 0.5086(6) 0.058(2) Uani 0.2202(2) 1 d PDU A 3
C1B C 0.3889(7) 0.2786(4) 0.3980(7) 0.067(2) Uani 0.2202(2) 1 d PDU A 3
H1E H 0.3153 0.2857 0.3599 0.080 Uiso 0.2202(2) 1 calc PR A 3
H1F H 0.4125 0.2324 0.3788 0.080 Uiso 0.2202(2) 1 calc PR A 3
C2B C 0.4593(8) 0.3350(4) 0.3692(6) 0.080(2) Uani 0.2202(2) 1 d PDU A 3
H2E H 0.4326 0.3520 0.2968 0.097 Uiso 0.2202(2) 1 calc PR A 3
H2F H 0.5324 0.3183 0.3758 0.097 Uiso 0.2202(2) 1 calc PR A 3
C3B C 0.4523(8) 0.3913(4) 0.4505(6) 0.083(2) Uani 0.2202(2) 1 d PDU A 3
H3E H 0.5148 0.4220 0.4625 0.100 Uiso 0.2202(2) 1 calc PR A 3
H3F H 0.3880 0.4198 0.4289 0.100 Uiso 0.2202(2) 1 calc PR A 3
C4B C 0.4484(10) 0.3487(4) 0.5464(7) 0.076(3) Uani 0.2202(2) 1 d PDU A 3
H4E H 0.5204 0.3398 0.5872 0.091 Uiso 0.2202(2) 1 calc PR A 3
H4F H 0.4084 0.3735 0.5919 0.091 Uiso 0.2202(2) 1 calc PR A 3
O2 O 0.22282(16) 0.22351(11) 0.56941(19) 0.0428(6) Uani 0.4376(1) 1 d PDU A 1
C5 C 0.1704(3) 0.27644(19) 0.6005(4) 0.0728(12) Uani 0.4376(1) 1 d PDU A 1
H5A H 0.1556 0.3113 0.5434 0.087 Uiso 0.4376(1) 1 calc PR A 1
H5B H 0.2159 0.2988 0.6621 0.087 Uiso 0.4376(1) 1 calc PR A 1
C6 C 0.0720(3) 0.2567(3) 0.6281(4) 0.0916(14) Uani 0.4376(1) 1 d PDU A 1
H6A H 0.0146 0.2883 0.5948 0.110 Uiso 0.4376(1) 1 calc PR A 1
H6B H 0.0784 0.2582 0.7051 0.110 Uiso 0.4376(1) 1 calc PR A 1
C7 C 0.0500(3) 0.1819(3) 0.5866(4) 0.0903(15) Uani 0.4376(1) 1 d PDU A 1
H7A H 0.0545 0.1487 0.6454 0.108 Uiso 0.4376(1) 1 calc PR A 1
H7B H -0.0208 0.1785 0.5405 0.108 Uiso 0.4376(1) 1 calc PR A 1
C8 C 0.1350(3) 0.16748(19) 0.5255(3) 0.0506(9) Uani 0.4376(1) 1 d PDU A 1
H8A H 0.1078 0.1736 0.4492 0.061 Uiso 0.4376(1) 1 calc PR A 1
H8B H 0.1628 0.1198 0.5388 0.061 Uiso 0.4376(1) 1 calc PR A 1
O2A O 0.2234(2) 0.20954(18) 0.5675(3) 0.0459(9) Uani 0.3391(2) 1 d PDU A 2
C5A C 0.1851(4) 0.2862(2) 0.5825(5) 0.0560(12) Uani 0.3391(2) 1 d PDU A 2
H5C H 0.2290 0.3082 0.6454 0.067 Uiso 0.3391(2) 1 calc PR A 2
H5D H 0.1874 0.3152 0.5203 0.067 Uiso 0.3391(2) 1 calc PR A 2
C6A C 0.0722(4) 0.2764(3) 0.5959(5) 0.0725(15) Uani 0.3391(2) 1 d PDU A 2
H6C H 0.0214 0.2941 0.5340 0.087 Uiso 0.3391(2) 1 calc PR A 2
H6D H 0.0605 0.3006 0.6595 0.087 Uiso 0.3391(2) 1 calc PR A 2
C7A C 0.0616(3) 0.1977(3) 0.6066(4) 0.0659(14) Uani 0.3391(2) 1 d PDU A 2
H7C H 0.0821 0.1829 0.6809 0.079 Uiso 0.3391(2) 1 calc PR A 2
H7D H -0.0112 0.1821 0.5773 0.079 Uiso 0.3391(2) 1 calc PR A 2
C8A C 0.1346(4) 0.1715(3) 0.5454(5) 0.0635(17) Uani 0.3391(2) 1 d PDU A 2
H8C H 0.1508 0.1222 0.5628 0.076 Uiso 0.3391(2) 1 calc PR A 2
H8D H 0.1026 0.1748 0.4696 0.076 Uiso 0.3391(2) 1 calc PR A 2
O2B O 0.2376(5) 0.2192(3) 0.5619(7) 0.0624(18) Uani 0.2234(2) 1 d PDU A 3
C5B C 0.1931(6) 0.2966(4) 0.5572(8) 0.076(2) Uani 0.2234(2) 1 d PDU A 3
H5E H 0.2342 0.3257 0.6140 0.092 Uiso 0.2234(2) 1 calc PR A 3
H5F H 0.1931 0.3186 0.4886 0.092 Uiso 0.2234(2) 1 calc PR A 3
C6B C 0.0813(7) 0.2847(5) 0.5729(10) 0.092(3) Uani 0.2234(2) 1 d PDU A 3
H6E H 0.0297 0.3074 0.5161 0.111 Uiso 0.2234(2) 1 calc PR A 3
H6F H 0.0730 0.3042 0.6410 0.111 Uiso 0.2234(2) 1 calc PR A 3
C7B C 0.0638(6) 0.2058(5) 0.5707(9) 0.100(3) Uani 0.2234(2) 1 d PDU A 3
H7E H 0.0671 0.1871 0.6421 0.120 Uiso 0.2234(2) 1 calc PR A 3
H7F H -0.0047 0.1932 0.5252 0.120 Uiso 0.2234(2) 1 calc PR A 3
C8B C 0.1514(6) 0.1812(5) 0.5270(9) 0.069(2) Uani 0.2234(2) 1 d PDU A 3
H8E H 0.1661 0.1320 0.5469 0.083 Uiso 0.2234(2) 1 calc PR A 3
H8F H 0.1323 0.1838 0.4494 0.083 Uiso 0.2234(2) 1 calc PR A 3
O3 O 0.36047(5) 0.09850(4) 0.63757(5) 0.03698(16) Uani 1 1 d . A .
O4 O 0.51084(5) 0.15233(4) 0.56355(5) 0.03779(16) Uani 1 1 d . A .
O5 O 0.5420(2) 0.01899(15) 0.7376(2) 0.0480(8) Uani 0.3667(1) 1 d PDU B 1
C21 C 0.6117(4) 0.0641(3) 0.8094(3) 0.0693(14) Uani 0.3667(1) 1 d PDU B 1
H21A H 0.6800 0.0675 0.7877 0.083 Uiso 0.3667(1) 1 calc PR B 1
H21B H 0.5808 0.1112 0.8066 0.083 Uiso 0.3667(1) 1 calc PR B 1
C22 C 0.6288(4) 0.0375(3) 0.9177(4) 0.0889(18) Uani 0.3667(1) 1 d PDU B 1
H22A H 0.6108 0.0729 0.9662 0.107 Uiso 0.3667(1) 1 calc PR B 1
H22B H 0.7026 0.0226 0.9432 0.107 Uiso 0.3667(1) 1 calc PR B 1
C23 C 0.5529(7) -0.0247(3) 0.9066(4) 0.156(3) Uani 0.3667(1) 1 d PDU B 1
H23A H 0.5861 -0.0640 0.9502 0.187 Uiso 0.3667(1) 1 calc PR B 1
H23B H 0.4876 -0.0116 0.9296 0.187 Uiso 0.3667(1) 1 calc PR B 1
C24 C 0.5280(5) -0.0450(3) 0.7912(4) 0.0751(17) Uani 0.3667(1) 1 d PDU B 1
H24A H 0.5769 -0.0813 0.7767 0.090 Uiso 0.3667(1) 1 calc PR B 1
H24B H 0.4549 -0.0622 0.7697 0.090 Uiso 0.3667(1) 1 calc PR B 1
O5A O 0.5370(4) 0.0302(2) 0.7437(3) 0.0448(11) Uani 0.3015(2) 1 d PDU C 2
C21A C 0.5836(6) 0.0837(3) 0.8172(4) 0.0689(19) Uani 0.3015(2) 1 d PDU C 2
H21C H 0.5380 0.1253 0.8116 0.083 Uiso 0.3015(2) 1 calc PR C 2
H21D H 0.6540 0.0974 0.8064 0.083 Uiso 0.3015(2) 1 calc PR C 2
C22A C 0.5908(7) 0.0461(3) 0.9240(4) 0.090(2) Uani 0.3015(2) 1 d PDU C 2
H22C H 0.5242 0.0501 0.9489 0.108 Uiso 0.3015(2) 1 calc PR C 2
H22D H 0.6492 0.0648 0.9784 0.108 Uiso 0.3015(2) 1 calc PR C 2
C23A C 0.6129(4) -0.0323(3) 0.8947(4) 0.0619(14) Uani 0.3015(2) 1 d PDU C 2
H23C H 0.6814 -0.0386 0.8741 0.074 Uiso 0.3015(2) 1 calc PR C 2
H23D H 0.6048 -0.0661 0.9497 0.074 Uiso 0.3015(2) 1 calc PR C 2
C24A C 0.5221(6) -0.0313(3) 0.8041(5) 0.0619(18) Uani 0.3015(2) 1 d PDU C 2
H24C H 0.4550 -0.0283 0.8285 0.074 Uiso 0.3015(2) 1 calc PR C 2
H24D H 0.5211 -0.0737 0.7611 0.074 Uiso 0.3015(2) 1 calc PR C 2
O5B O 0.5457(4) 0.0198(2) 0.7459(3) 0.0465(12) Uani 0.3317(2) 1 d PDU D 3
C21B C 0.5884(6) 0.0717(3) 0.8247(5) 0.0642(18) Uani 0.3317(2) 1 d PDU D 3
H21E H 0.5347 0.0892 0.8620 0.077 Uiso 0.3317(2) 1 calc PR D 3
H21F H 0.6207 0.1112 0.7943 0.077 Uiso 0.3317(2) 1 calc PR D 3
C22B C 0.6717(4) 0.0259(3) 0.8959(4) 0.0839(17) Uani 0.3317(2) 1 d PDU D 3
H22E H 0.6845 0.0431 0.9691 0.101 Uiso 0.3317(2) 1 calc PR D 3
H22F H 0.7388 0.0276 0.8716 0.101 Uiso 0.3317(2) 1 calc PR D 3
C23B C 0.6306(5) -0.0482(3) 0.8907(4) 0.0707(16) Uani 0.3317(2) 1 d PDU D 3
H23E H 0.6839 -0.0816 0.8768 0.085 Uiso 0.3317(2) 1 calc PR D 3
H23F H 0.6088 -0.0614 0.9564 0.085 Uiso 0.3317(2) 1 calc PR D 3
C24B C 0.5408(6) -0.0444(3) 0.8030(5) 0.0619(17) Uani 0.3317(2) 1 d PDU D 3
H24E H 0.4747 -0.0460 0.8292 0.074 Uiso 0.3317(2) 1 calc PR D 3
H24F H 0.5417 -0.0845 0.7556 0.074 Uiso 0.3317(2) 1 calc PR D 3
O6 O 0.59944(5) -0.00056(4) 0.54020(5) 0.03704(16) Uani 1 1 d . . .
C9 C 0.30199(7) 0.06867(5) 0.70009(8) 0.0367(2) Uani 1 1 d . . .
C10 C 0.28138(9) 0.10386(6) 0.78842(8) 0.0472(3) Uani 1 1 d . A .
H10A H 0.3096 0.1489 0.8051 0.057 Uiso 1 1 calc R . .
C11 C 0.21984(10) 0.07300(8) 0.85155(10) 0.0580(3) Uani 1 1 d . . .
H11A H 0.2059 0.0976 0.9103 0.070 Uiso 1 1 calc R A .
C12 C 0.17883(10) 0.00717(8) 0.82979(10) 0.0606(3) Uani 1 1 d . A .
H12A H 0.1371 -0.0134 0.8733 0.073 Uiso 1 1 calc R . .
C13 C 0.19912(10) -0.02869(7) 0.74374(11) 0.0602(3) Uani 1 1 d . . .
H13A H 0.1716 -0.0741 0.7288 0.072 Uiso 1 1 calc R A .
C14 C 0.26001(9) 0.00169(6) 0.67885(10) 0.0495(3) Uani 1 1 d . A .
H14A H 0.2730 -0.0232 0.6200 0.059 Uiso 1 1 calc R . .
C15 C 0.59672(7) 0.18288(5) 0.53911(8) 0.0360(2) Uani 1 1 d . . .
C16 C 0.62466(10) 0.17020(7) 0.44259(9) 0.0521(3) Uani 1 1 d . A .
H16A H 0.5831 0.1398 0.3933 0.063 Uiso 1 1 calc R . .
C17 C 0.71356(11) 0.20202(8) 0.41826(11) 0.0663(4) Uani 1 1 d . . .
H17A H 0.7317 0.1928 0.3527 0.080 Uiso 1 1 calc R A .
C18 C 0.77500(10) 0.24655(8) 0.48838(12) 0.0647(4) Uani 1 1 d . A .
H18A H 0.8343 0.2687 0.4709 0.078 Uiso 1 1 calc R . .
C19 C 0.74907(11) 0.25853(8) 0.58427(13) 0.0668(4) Uani 1 1 d . . .
H19A H 0.7918 0.2884 0.6335 0.080 Uiso 1 1 calc R A .
C20 C 0.66066(9) 0.22717(7) 0.61002(10) 0.0512(3) Uani 1 1 d . A .
H20A H 0.6440 0.2361 0.6763 0.061 Uiso 1 1 calc R . .
C25 C 0.69672(7) -0.01740(5) 0.59739(8) 0.0362(2) Uani 1 1 d . A .
C26 C 0.71578(9) -0.08287(7) 0.64347(10) 0.0525(3) Uani 1 1 d . . .
H26A H 0.6602 -0.1157 0.6355 0.063 Uiso 1 1 calc R A .
C27 C 0.81493(11) -0.10084(8) 0.70090(12) 0.0664(4) Uani 1 1 d . A .
H27A H 0.8259 -0.1455 0.7322 0.080 Uiso 1 1 calc R . .
C28 C 0.89766(10) -0.05441(8) 0.71287(11) 0.0633(4) Uani 1 1 d . . .
H28A H 0.9655 -0.0670 0.7514 0.076 Uiso 1 1 calc R A .
C29 C 0.87992(10) 0.01074(8) 0.66771(12) 0.0610(4) Uani 1 1 d . A .
H29A H 0.9363 0.0430 0.6755 0.073 Uiso 1 1 calc R . .
C30 C 0.78035(9) 0.02991(6) 0.61080(10) 0.0493(3) Uani 1 1 d . . .
H30A H 0.7695 0.0751 0.5812 0.059 Uiso 1 1 calc R A .


_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
Cl1 Mg1 2.3288(4) . ?
Mg1 O2B 1.948(6) . ?
Mg1 O3 1.9939(8) . ?
Mg1 O4 2.0123(7) . ?
Mg1 O1B 2.076(7) . ?
Mg1 O2A 2.088(3) . ?
Mg1 O1 2.093(3) . ?
Mg1 O2 2.136(2) . ?
Mg1 O1A 2.160(3) . ?
Mg1 Mg2 3.0869(4) . ?
Mg2 O4 1.9773(7) . ?
Mg2 O6 1.9877(7) 3_656 ?
Mg2 O6 2.0104(7) . ?
Mg2 O3 2.0214(7) . ?
Mg2 O5 2.060(3) . ?
Mg2 O5B 2.158(4) . ?
Mg2 O5A 2.066(4) . ?
Mg2 Mg2 3.0775(6) 3_656 ?
O1 C4 1.409(6) . ?
O1 C1 1.492(4) . ?
C1 C2 1.497(6) . ?
C2 C3 1.516(7) . ?
C3 C4 1.511(8) . ?
O1A C1A 1.416(5) . ?
O1A C4A 1.460(5) . ?
C1A C2A 1.510(7) . ?
C2A C3A 1.522(7) . ?
C3A C4A 1.493(6) . ?
O1B C1B 1.413(10) . ?
O1B C4B 1.474(9) . ?
C1B C2B 1.503(10) . ?
C2B C3B 1.518(9) . ?
C3B C4B 1.489(10) . ?
O2 C5 1.322(4) . ?
O2 C8 1.572(4) . ?
C5 C6 1.437(5) . ?
C6 C7 1.528(6) . ?
C7 C8 1.502(6) . ?
O2A C8A 1.333(5) . ?
O2A C5A 1.569(6) . ?
C5A C6A 1.510(6) . ?
C6A C7A 1.515(7) . ?
C7A C8A 1.438(7) . ?
O2B C8B 1.322(9) . ?
O2B C5B 1.580(8) . ?
C5B C6B 1.512(10) . ?
C6B C7B 1.521(10) . ?
C7B C8B 1.441(10) . ?
O3 C9 1.3399(12) . ?
O4 C15 1.3441(12) . ?
O5 C21 1.433(5) . ?
O5 C24 1.432(6) . ?
C21 C22 1.458(6) . ?
C22 C23 1.524(6) . ?
C23 C24 1.506(6) . ?
O5A C24A 1.442(7) . ?
O5A C21A 1.436(6) . ?
C21A C22A 1.539(7) . ?
C22A C23A 1.583(7) . ?
C23A C24A 1.470(7) . ?
O5B C24B 1.436(7) . ?
O5B C21B 1.443(7) . ?
C21B C22B 1.531(7) . ?
C22B C23B 1.505(7) . ?
C23B C24B 1.440(7) . ?
O6 C25 1.3518(11) . ?
O6 Mg2 1.9877(7) 3_656 ?
C9 C14 1.3916(15) . ?
C9 C10 1.3948(15) . ?
C10 C11 1.3811(17) . ?
C11 C12 1.368(2) . ?
C12 C13 1.375(2) . ?
C13 C14 1.3876(18) . ?
C15 C20 1.3826(15) . ?
C15 C16 1.3877(16) . ?
C16 C17 1.3880(18) . ?
C17 C18 1.365(2) . ?
C18 C19 1.366(2) . ?
C19 C20 1.3861(18) . ?
C25 C26 1.3823(16) . ?
C25 C30 1.3872(15) . ?
C26 C27 1.3777(18) . ?
C27 C28 1.368(2) . ?
C28 C29 1.371(2) . ?
C29 C30 1.3856(16) . ?

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
O2B Mg1 O3 92.48(19) . . ?
O2B Mg1 O4 141.3(3) . . ?
O3 Mg1 O4 78.95(3) . . ?
O2B Mg1 O1B 79.5(3) . . ?
O3 Mg1 O1B 151.53(19) . . ?
O4 Mg1 O1B 90.4(2) . . ?
O2B Mg1 O2A 6.9(3) . . ?
O3 Mg1 O2A 85.93(10) . . ?
O4 Mg1 O2A 141.21(12) . . ?
O1B Mg1 O2A 86.2(2) . . ?
O2B Mg1 O1 80.7(2) . . ?
O3 Mg1 O1 150.72(8) . . ?
O4 Mg1 O1 88.66(9) . . ?
O1B Mg1 O1 1.7(3) . . ?
O2A Mg1 O1 87.50(14) . . ?
O2B Mg1 O2 4.4(3) . . ?
O3 Mg1 O2 92.71(6) . . ?
O4 Mg1 O2 145.63(7) . . ?
O1B Mg1 O2 81.3(2) . . ?
O2A Mg1 O2 7.15(12) . . ?
O1 Mg1 O2 82.65(11) . . ?
O2B Mg1 O1A 80.7(2) . . ?
O3 Mg1 O1A 149.47(8) . . ?
O4 Mg1 O1A 87.95(10) . . ?
O1B Mg1 O1A 2.7(3) . . ?
O2A Mg1 O1A 87.40(14) . . ?
O1 Mg1 O1A 1.26(13) . . ?
O2 Mg1 O1A 82.67(11) . . ?
O2B Mg1 Cl1 105.9(2) . . ?
O3 Mg1 Cl1 112.72(2) . . ?
O4 Mg1 Cl1 112.21(2) . . ?
O1B Mg1 Cl1 95.75(18) . . ?
O2A Mg1 Cl1 106.58(11) . . ?
O1 Mg1 Cl1 96.50(7) . . ?
O2 Mg1 Cl1 101.81(6) . . ?
O1A Mg1 Cl1 97.74(8) . . ?
O2B Mg1 Mg2 121.74(19) . . ?
O3 Mg1 Mg2 40.08(2) . . ?
O4 Mg1 Mg2 38.90(2) . . ?
O1B Mg1 Mg2 123.8(2) . . ?
O2A Mg1 Mg2 116.93(9) . . ?
O1 Mg1 Mg2 122.17(9) . . ?
O2 Mg1 Mg2 124.01(6) . . ?
O1A Mg1 Mg2 121.14(9) . . ?
Cl1 Mg1 Mg2 120.924(15) . . ?
O4 Mg2 O6 116.65(3) . 3_656 ?
O4 Mg2 O6 105.20(3) . . ?
O6 Mg2 O6 79.34(3) 3_656 . ?
O4 Mg2 O3 79.12(3) . . ?
O6 Mg2 O3 100.56(3) 3_656 . ?
O6 Mg2 O3 175.27(3) . . ?
O4 Mg2 O5 112.63(8) . . ?
O6 Mg2 O5 130.72(8) 3_656 . ?
O6 Mg2 O5 87.73(9) . . ?
O3 Mg2 O5 88.81(9) . . ?
O4 Mg2 O5B 111.37(12) . . ?
O6 Mg2 O5B 131.99(12) 3_656 . ?
O6 Mg2 O5B 88.28(13) . . ?
O3 Mg2 O5B 88.33(13) . . ?
O5 Mg2 O5B 1.28(17) . . ?
O4 Mg2 O5A 107.34(12) . . ?
O6 Mg2 O5A 135.85(12) 3_656 . ?
O6 Mg2 O5A 93.14(13) . . ?
O3 Mg2 O5A 83.63(14) . . ?
O5 Mg2 O5A 6.68(16) . . ?
O5B Mg2 O5A 5.6(2) . . ?
O4 Mg2 Mg2 117.45(3) . 3_656 ?
O6 Mg2 Mg2 39.94(2) 3_656 3_656 ?
O6 Mg2 Mg2 39.401(19) . 3_656 ?
O3 Mg2 Mg2 140.30(3) . 3_656 ?
O5 Mg2 Mg2 113.30(9) . 3_656 ?
O5B Mg2 Mg2 114.36(13) . 3_656 ?
O5A Mg2 Mg2 119.95(12) . 3_656 ?
O4 Mg2 Mg1 39.72(2) . . ?
O6 Mg2 Mg1 112.92(2) 3_656 . ?
O6 Mg2 Mg1 144.93(3) . . ?
O3 Mg2 Mg1 39.43(2) . . ?
O5 Mg2 Mg1 104.80(8) . . ?
O5B Mg2 Mg1 103.71(13) . . ?
O5A Mg2 Mg1 98.12(12) . . ?
Mg2 Mg2 Mg1 141.830(17) 3_656 . ?
C4 O1 C1 107.3(3) . . ?
C4 O1 Mg1 132.1(3) . . ?
C1 O1 Mg1 120.3(2) . . ?
C2 C1 O1 106.5(3) . . ?
C1 C2 C3 98.8(4) . . ?
C2 C3 C4 101.3(4) . . ?
O1 C4 C3 103.2(4) . . ?
C1A O1A C4A 109.6(3) . . ?
C1A O1A Mg1 123.9(3) . . ?
C4A O1A Mg1 126.5(2) . . ?
O1A C1A C2A 104.0(4) . . ?
C1A C2A C3A 101.6(4) . . ?
C4A C3A C2A 100.3(4) . . ?
O1A C4A C3A 105.5(3) . . ?
C1B O1B C4B 107.6(7) . . ?
C1B O1B Mg1 126.9(5) . . ?
C4B O1B Mg1 121.8(5) . . ?
O1B C1B C2B 107.7(7) . . ?
C1B C2B C3B 102.1(7) . . ?
C4B C3B C2B 101.9(6) . . ?
O1B C4B C3B 106.7(7) . . ?
C5 O2 C8 104.7(2) . . ?
C5 O2 Mg1 129.6(2) . . ?
C8 O2 Mg1 123.05(18) . . ?
O2 C5 C6 114.0(3) . . ?
C5 C6 C7 105.4(4) . . ?
C8 C7 C6 104.7(4) . . ?
C7 C8 O2 103.6(3) . . ?
C8A O2A C5A 104.8(3) . . ?
C8A O2A Mg1 141.5(3) . . ?
C5A O2A Mg1 112.7(2) . . ?
C6A C5A O2A 103.5(4) . . ?
C5A C6A C7A 103.9(4) . . ?
C8A C7A C6A 102.3(4) . . ?
O2A C8A C7A 108.9(5) . . ?
C8B O2B C5B 103.2(6) . . ?
C8B O2B Mg1 135.1(5) . . ?
C5B O2B Mg1 121.7(4) . . ?
C6B C5B O2B 101.6(6) . . ?
C5B C6B C7B 106.7(6) . . ?
C8B C7B C6B 101.8(7) . . ?
O2B C8B C7B 110.9(8) . . ?
C9 O3 Mg1 131.10(6) . . ?
C9 O3 Mg2 125.77(6) . . ?
Mg1 O3 Mg2 100.49(3) . . ?
C15 O4 Mg2 130.12(6) . . ?
C15 O4 Mg1 127.89(6) . . ?
Mg2 O4 Mg1 101.38(3) . . ?
C21 O5 C24 108.9(3) . . ?
C21 O5 Mg2 119.6(3) . . ?
C24 O5 Mg2 131.5(3) . . ?
C22 C21 O5 111.0(4) . . ?
C21 C22 C23 102.4(4) . . ?
C24 C23 C22 107.0(4) . . ?
O5 C24 C23 103.7(4) . . ?
C24A O5A C21A 107.8(4) . . ?
C24A O5A Mg2 130.0(3) . . ?
C21A O5A Mg2 121.3(3) . . ?
O5A C21A C22A 101.4(4) . . ?
C21A C22A C23A 101.9(4) . . ?
C24A C23A C22A 91.4(4) . . ?
C23A C24A O5A 105.5(5) . . ?
C24B O5B C21B 106.0(4) . . ?
C24B O5B Mg2 133.5(3) . . ?
C21B O5B Mg2 119.6(3) . . ?
O5B C21B C22B 98.4(4) . . ?
C21B C22B C23B 108.3(4) . . ?
C24B C23B C22B 101.7(4) . . ?
C23B C24B O5B 109.4(5) . . ?
C25 O6 Mg2 126.19(6) . 3_656 ?
C25 O6 Mg2 129.30(6) . . ?
Mg2 O6 Mg2 100.66(3) 3_656 . ?
O3 C9 C14 121.01(10) . . ?
O3 C9 C10 120.97(9) . . ?
C14 C9 C10 118.02(10) . . ?
C11 C10 C9 120.50(11) . . ?
C12 C11 C10 120.95(12) . . ?
C11 C12 C13 119.46(12) . . ?
C12 C13 C14 120.42(12) . . ?
C13 C14 C9 120.63(11) . . ?
O4 C15 C20 120.94(9) . . ?
O4 C15 C16 121.04(9) . . ?
C20 C15 C16 118.02(10) . . ?
C15 C16 C17 120.51(12) . . ?
C18 C17 C16 120.83(13) . . ?
C17 C18 C19 119.08(12) . . ?
C18 C19 C20 120.91(13) . . ?
C15 C20 C19 120.63(12) . . ?
O6 C25 C26 120.64(9) . . ?
O6 C25 C30 121.27(9) . . ?
C26 C25 C30 118.08(10) . . ?
C27 C26 C25 121.11(12) . . ?
C28 C27 C26 120.71(13) . . ?
C27 C28 C29 118.83(11) . . ?
C28 C29 C30 121.15(12) . . ?
C29 C30 C25 120.11(11) . . ?

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
O2B Mg1 Mg2 O4 134.1(3) . . . . ?
O3 Mg1 Mg2 O4 -176.94(5) . . . . ?
O1B Mg1 Mg2 O4 35.1(2) . . . . ?
O2A Mg1 Mg2 O4 139.71(14) . . . . ?
O1 Mg1 Mg2 O4 34.54(10) . . . . ?
O2 Mg1 Mg2 O4 138.55(9) . . . . ?
O1A Mg1 Mg2 O4 35.38(10) . . . . ?
Cl1 Mg1 Mg2 O4 -87.66(4) . . . . ?
O2B Mg1 Mg2 O6 29.4(3) . . . 3_656 ?
O3 Mg1 Mg2 O6 78.40(4) . . . 3_656 ?
O4 Mg1 Mg2 O6 -104.66(4) . . . 3_656 ?
O1B Mg1 Mg2 O6 -69.5(2) . . . 3_656 ?
O2A Mg1 Mg2 O6 35.05(14) . . . 3_656 ?
O1 Mg1 Mg2 O6 -70.12(10) . . . 3_656 ?
O2 Mg1 Mg2 O6 33.90(9) . . . 3_656 ?
O1A Mg1 Mg2 O6 -69.28(10) . . . 3_656 ?
Cl1 Mg1 Mg2 O6 167.68(3) . . . 3_656 ?
O2B Mg1 Mg2 O6 134.1(3) . . . . ?
O3 Mg1 Mg2 O6 -176.95(5) . . . . ?
O4 Mg1 Mg2 O6 -0.01(5) . . . . ?
O1B Mg1 Mg2 O6 35.1(2) . . . . ?
O2A Mg1 Mg2 O6 139.69(14) . . . . ?
O1 Mg1 Mg2 O6 34.52(10) . . . . ?
O2 Mg1 Mg2 O6 138.54(9) . . . . ?
O1A Mg1 Mg2 O6 35.37(11) . . . . ?
Cl1 Mg1 Mg2 O6 -87.68(4) . . . . ?
O2B Mg1 Mg2 O3 -49.0(3) . . . . ?
O4 Mg1 Mg2 O3 176.94(5) . . . . ?
O1B Mg1 Mg2 O3 -147.9(2) . . . . ?
O2A Mg1 Mg2 O3 -43.36(14) . . . . ?
O1 Mg1 Mg2 O3 -148.52(10) . . . . ?
O2 Mg1 Mg2 O3 -44.51(9) . . . . ?
O1A Mg1 Mg2 O3 -147.68(10) . . . . ?
Cl1 Mg1 Mg2 O3 89.28(3) . . . . ?
O2B Mg1 Mg2 O5 -118.2(3) . . . . ?
O3 Mg1 Mg2 O5 -69.20(9) . . . . ?
O4 Mg1 Mg2 O5 107.74(9) . . . . ?
O1B Mg1 Mg2 O5 142.9(2) . . . . ?
O2A Mg1 Mg2 O5 -112.55(17) . . . . ?
O1 Mg1 Mg2 O5 142.28(13) . . . . ?
O2 Mg1 Mg2 O5 -113.70(12) . . . . ?
O1A Mg1 Mg2 O5 143.13(13) . . . . ?
Cl1 Mg1 Mg2 O5 20.08(9) . . . . ?
O2B Mg1 Mg2 O5B -118.9(3) . . . . ?
O3 Mg1 Mg2 O5B -69.89(14) . . . . ?
O4 Mg1 Mg2 O5B 107.05(14) . . . . ?
O1B Mg1 Mg2 O5B 142.2(3) . . . . ?
O2A Mg1 Mg2 O5B -113.24(19) . . . . ?
O1 Mg1 Mg2 O5B 141.59(16) . . . . ?
O2 Mg1 Mg2 O5B -114.39(16) . . . . ?
O1A Mg1 Mg2 O5B 142.43(17) . . . . ?
Cl1 Mg1 Mg2 O5B 19.39(13) . . . . ?
O2B Mg1 Mg2 O5A -118.5(3) . . . . ?
O3 Mg1 Mg2 O5A -69.52(14) . . . . ?
O4 Mg1 Mg2 O5A 107.42(14) . . . . ?
O1B Mg1 Mg2 O5A 142.6(3) . . . . ?
O2A Mg1 Mg2 O5A -112.87(19) . . . . ?
O1 Mg1 Mg2 O5A 141.96(16) . . . . ?
O2 Mg1 Mg2 O5A -114.03(16) . . . . ?
O1A Mg1 Mg2 O5A 142.80(17) . . . . ?
Cl1 Mg1 Mg2 O5A 19.76(14) . . . . ?
O2B Mg1 Mg2 Mg2 65.4(3) . . . 3_656 ?
O3 Mg1 Mg2 Mg2 114.40(4) . . . 3_656 ?
O4 Mg1 Mg2 Mg2 -68.66(4) . . . 3_656 ?
O1B Mg1 Mg2 Mg2 -33.5(2) . . . 3_656 ?
O2A Mg1 Mg2 Mg2 71.04(14) . . . 3_656 ?
O1 Mg1 Mg2 Mg2 -34.12(10) . . . 3_656 ?
O2 Mg1 Mg2 Mg2 69.89(9) . . . 3_656 ?
O1A Mg1 Mg2 Mg2 -33.28(10) . . . 3_656 ?
Cl1 Mg1 Mg2 Mg2 -156.32(2) . . . 3_656 ?
O2B Mg1 O1 C4 108.5(5) . . . . ?
O3 Mg1 O1 C4 -173.1(4) . . . . ?
O4 Mg1 O1 C4 -108.9(5) . . . . ?
O1B Mg1 O1 C4 67(8) . . . . ?
O2A Mg1 O1 C4 109.7(5) . . . . ?
O2 Mg1 O1 C4 104.5(5) . . . . ?
O1A Mg1 O1 C4 -165(7) . . . . ?
Cl1 Mg1 O1 C4 3.3(5) . . . . ?
Mg2 Mg1 O1 C4 -129.7(4) . . . . ?
O2B Mg1 O1 C1 -77.6(4) . . . . ?
O3 Mg1 O1 C1 0.8(4) . . . . ?
O4 Mg1 O1 C1 65.1(3) . . . . ?
O1B Mg1 O1 C1 -119(8) . . . . ?
O2A Mg1 O1 C1 -76.3(3) . . . . ?
O2 Mg1 O1 C1 -81.6(3) . . . . ?
O1A Mg1 O1 C1 9(6) . . . . ?
Cl1 Mg1 O1 C1 177.3(3) . . . . ?
Mg2 Mg1 O1 C1 44.2(3) . . . . ?
C4 O1 C1 C2 -3.9(6) . . . . ?
Mg1 O1 C1 C2 -179.1(3) . . . . ?
O1 C1 C2 C3 30.7(5) . . . . ?
C1 C2 C3 C4 -45.2(5) . . . . ?
C1 O1 C4 C3 -25.2(5) . . . . ?
Mg1 O1 C4 C3 149.3(3) . . . . ?
C2 C3 C4 O1 44.8(5) . . . . ?
O2B Mg1 O1A C1A -60.5(5) . . . . ?
O3 Mg1 O1A C1A 18.4(5) . . . . ?
O4 Mg1 O1A C1A 82.4(4) . . . . ?
O1B Mg1 O1A C1A -123(5) . . . . ?
O2A Mg1 O1A C1A -59.1(4) . . . . ?
O1 Mg1 O1A C1A -153(7) . . . . ?
O2 Mg1 O1A C1A -64.5(4) . . . . ?
Cl1 Mg1 O1A C1A -165.5(4) . . . . ?
Mg2 Mg1 O1A C1A 61.0(4) . . . . ?
O2B Mg1 O1A C4A 122.6(4) . . . . ?
O3 Mg1 O1A C4A -158.5(3) . . . . ?
O4 Mg1 O1A C4A -94.5(4) . . . . ?
O1B Mg1 O1A C4A 60(5) . . . . ?
O2A Mg1 O1A C4A 124.1(4) . . . . ?
O1 Mg1 O1A C4A 30(6) . . . . ?
O2 Mg1 O1A C4A 118.7(4) . . . . ?
Cl1 Mg1 O1A C4A 17.7(4) . . . . ?
Mg2 Mg1 O1A C4A -115.8(3) . . . . ?
C4A O1A C1A C2A 17.5(6) . . . . ?
Mg1 O1A C1A C2A -159.8(4) . . . . ?
O1A C1A C2A C3A -37.6(6) . . . . ?
C1A C2A C3A C4A 42.6(5) . . . . ?
C1A O1A C4A C3A 10.0(5) . . . . ?
Mg1 O1A C4A C3A -172.8(3) . . . . ?
C2A C3A C4A O1A -32.7(5) . . . . ?
O2B Mg1 O1B C1B -86.4(8) . . . . ?
O3 Mg1 O1B C1B -11.0(11) . . . . ?
O4 Mg1 O1B C1B 56.0(7) . . . . ?
O2A Mg1 O1B C1B -85.3(7) . . . . ?
O1 Mg1 O1B C1B 52(7) . . . . ?
O2 Mg1 O1B C1B -90.5(7) . . . . ?
O1A Mg1 O1B C1B 30(5) . . . . ?
Cl1 Mg1 O1B C1B 168.4(7) . . . . ?
Mg2 Mg1 O1B C1B 34.9(8) . . . . ?
O2B Mg1 O1B C4B 118.1(8) . . . . ?
O3 Mg1 O1B C4B -166.4(6) . . . . ?
O4 Mg1 O1B C4B -99.4(8) . . . . ?
O2A Mg1 O1B C4B 119.3(8) . . . . ?
O1 Mg1 O1B C4B -103(8) . . . . ?
O2 Mg1 O1B C4B 114.1(8) . . . . ?
O1A Mg1 O1B C4B -125(6) . . . . ?
Cl1 Mg1 O1B C4B 13.0(8) . . . . ?
Mg2 Mg1 O1B C4B -120.6(8) . . . . ?
C4B O1B C1B C2B 12.4(10) . . . . ?
Mg1 O1B C1B C2B -145.9(6) . . . . ?
O1B C1B C2B C3B -31.1(9) . . . . ?
C1B C2B C3B C4B 36.8(10) . . . . ?
C1B O1B C4B C3B 11.9(11) . . . . ?
Mg1 O1B C4B C3B 171.5(7) . . . . ?
C2B C3B C4B O1B -30.6(11) . . . . ?
O2B Mg1 O2 C5 -140(3) . . . . ?
O3 Mg1 O2 C5 133.4(3) . . . . ?
O4 Mg1 O2 C5 -152.3(3) . . . . ?
O1B Mg1 O2 C5 -74.6(4) . . . . ?
O2A Mg1 O2 C5 152.0(14) . . . . ?
O1 Mg1 O2 C5 -75.6(3) . . . . ?
O1A Mg1 O2 C5 -76.9(3) . . . . ?
Cl1 Mg1 O2 C5 19.5(3) . . . . ?
Mg2 Mg1 O2 C5 160.3(3) . . . . ?
O2B Mg1 O2 C8 62(3) . . . . ?
O3 Mg1 O2 C8 -25.1(2) . . . . ?
O4 Mg1 O2 C8 49.2(3) . . . . ?
O1B Mg1 O2 C8 126.9(3) . . . . ?
O2A Mg1 O2 C8 -6.5(12) . . . . ?
O1 Mg1 O2 C8 125.9(2) . . . . ?
O1A Mg1 O2 C8 124.6(2) . . . . ?
Cl1 Mg1 O2 C8 -139.0(2) . . . . ?
Mg2 Mg1 O2 C8 1.8(3) . . . . ?
C8 O2 C5 C6 25.5(5) . . . . ?
Mg1 O2 C5 C6 -136.0(3) . . . . ?
O2 C5 C6 C7 -12.9(5) . . . . ?
C5 C6 C7 C8 -6.3(5) . . . . ?
C6 C7 C8 O2 19.6(4) . . . . ?
C5 O2 C8 C7 -27.7(4) . . . . ?
Mg1 O2 C8 C7 135.4(3) . . . . ?
O2B Mg1 O2A C8A 150(3) . . . . ?
O3 Mg1 O2A C8A -11.8(7) . . . . ?
O4 Mg1 O2A C8A 54.9(7) . . . . ?
O1B Mg1 O2A C8A 140.8(7) . . . . ?
O1 Mg1 O2A C8A 139.6(7) . . . . ?
O2 Mg1 O2A C8A -173.2(17) . . . . ?
O1A Mg1 O2A C8A 138.4(7) . . . . ?
Cl1 Mg1 O2A C8A -124.3(6) . . . . ?
Mg2 Mg1 O2A C8A 14.5(7) . . . . ?
O2B Mg1 O2A C5A -44(3) . . . . ?
O3 Mg1 O2A C5A 154.3(3) . . . . ?
O4 Mg1 O2A C5A -139.0(3) . . . . ?
O1B Mg1 O2A C5A -53.1(4) . . . . ?
O1 Mg1 O2A C5A -54.2(3) . . . . ?
O2 Mg1 O2A C5A -7.1(11) . . . . ?
O1A Mg1 O2A C5A -55.5(3) . . . . ?
Cl1 Mg1 O2A C5A 41.8(3) . . . . ?
Mg2 Mg1 O2A C5A -179.4(3) . . . . ?
C8A O2A C5A C6A 15.7(6) . . . . ?
Mg1 O2A C5A C6A -155.4(4) . . . . ?
O2A C5A C6A C7A 9.3(6) . . . . ?
C5A C6A C7A C8A -29.5(6) . . . . ?
C5A O2A C8A C7A -36.7(6) . . . . ?
Mg1 O2A C8A C7A 130.0(5) . . . . ?
C6A C7A C8A O2A 42.9(6) . . . . ?
O3 Mg1 O2B C8B -19.0(11) . . . . ?
O4 Mg1 O2B C8B 56.3(12) . . . . ?
O1B Mg1 O2B C8B 133.5(11) . . . . ?
O2A Mg1 O2B C8B -37(2) . . . . ?
O1 Mg1 O2B C8B 132.4(11) . . . . ?
O2 Mg1 O2B C8B -112(3) . . . . ?
O1A Mg1 O2B C8B 131.1(11) . . . . ?
Cl1 Mg1 O2B C8B -133.5(10) . . . . ?
Mg2 Mg1 O2B C8B 10.1(12) . . . . ?
O3 Mg1 O2B C5B 161.3(7) . . . . ?
O4 Mg1 O2B C5B -123.3(6) . . . . ?
O1B Mg1 O2B C5B -46.2(7) . . . . ?
O2A Mg1 O2B C5B 143(3) . . . . ?
O1 Mg1 O2B C5B -47.3(7) . . . . ?
O2 Mg1 O2B C5B 68(3) . . . . ?
O1A Mg1 O2B C5B -48.6(7) . . . . ?
Cl1 Mg1 O2B C5B 46.9(7) . . . . ?
Mg2 Mg1 O2B C5B -169.6(6) . . . . ?
C8B O2B C5B C6B 28.7(10) . . . . ?
Mg1 O2B C5B C6B -151.6(7) . . . . ?
O2B C5B C6B C7B -7.1(11) . . . . ?
C5B C6B C7B C8B -14.6(11) . . . . ?
C5B O2B C8B C7B -41.8(10) . . . . ?
Mg1 O2B C8B C7B 138.5(9) . . . . ?
C6B C7B C8B O2B 36.8(11) . . . . ?
O2B Mg1 O3 C9 -58.1(3) . . . . ?
O4 Mg1 O3 C9 159.90(8) . . . . ?
O1B Mg1 O3 C9 -130.4(5) . . . . ?
O2A Mg1 O3 C9 -56.00(14) . . . . ?
O1 Mg1 O3 C9 -133.50(19) . . . . ?
O2 Mg1 O3 C9 -53.72(10) . . . . ?
O1A Mg1 O3 C9 -133.9(2) . . . . ?
Cl1 Mg1 O3 C9 50.28(8) . . . . ?
Mg2 Mg1 O3 C9 161.86(9) . . . . ?
O2B Mg1 O3 Mg2 140.0(3) . . . . ?
O4 Mg1 O3 Mg2 -1.96(3) . . . . ?
O1B Mg1 O3 Mg2 67.8(5) . . . . ?
O2A Mg1 O3 Mg2 142.15(13) . . . . ?
O1 Mg1 O3 Mg2 64.64(19) . . . . ?
O2 Mg1 O3 Mg2 144.43(7) . . . . ?
O1A Mg1 O3 Mg2 64.27(19) . . . . ?
Cl1 Mg1 O3 Mg2 -111.57(3) . . . . ?
O4 Mg2 O3 C9 -161.20(7) . . . . ?
O6 Mg2 O3 C9 83.41(7) 3_656 . . . ?
O6 Mg2 O3 C9 -4.9(4) . . . . ?
O5 Mg2 O3 C9 -47.88(11) . . . . ?
O5B Mg2 O3 C9 -49.07(14) . . . . ?
O5A Mg2 O3 C9 -52.12(14) . . . . ?
Mg2 Mg2 O3 C9 78.58(8) 3_656 . . . ?
Mg1 Mg2 O3 C9 -163.19(9) . . . . ?
O4 Mg2 O3 Mg1 1.99(3) . . . . ?
O6 Mg2 O3 Mg1 -113.40(3) 3_656 . . . ?
O6 Mg2 O3 Mg1 158.3(4) . . . . ?
O5 Mg2 O3 Mg1 115.31(8) . . . . ?
O5B Mg2 O3 Mg1 114.12(12) . . . . ?
O5A Mg2 O3 Mg1 111.07(12) . . . . ?
Mg2 Mg2 O3 Mg1 -118.23(4) 3_656 . . . ?
O6 Mg2 O4 C15 -94.14(8) 3_656 . . . ?
O6 Mg2 O4 C15 -8.62(9) . . . . ?
O3 Mg2 O4 C15 169.41(8) . . . . ?
O5 Mg2 O4 C15 85.33(12) . . . . ?
O5B Mg2 O4 C15 85.56(16) . . . . ?
O5A Mg2 O4 C15 89.68(16) . . . . ?
Mg2 Mg2 O4 C15 -49.05(9) 3_656 . . . ?
Mg1 Mg2 O4 C15 171.39(10) . . . . ?
O6 Mg2 O4 Mg1 94.47(4) 3_656 . . . ?
O6 Mg2 O4 Mg1 179.99(3) . . . . ?
O3 Mg2 O4 Mg1 -1.98(3) . . . . ?
O5 Mg2 O4 Mg1 -86.06(10) . . . . ?
O5B Mg2 O4 Mg1 -85.83(15) . . . . ?
O5A Mg2 O4 Mg1 -81.71(15) . . . . ?
Mg2 Mg2 O4 Mg1 139.56(2) 3_656 . . . ?
O2B Mg1 O4 C15 110.4(3) . . . . ?
O3 Mg1 O4 C15 -169.65(8) . . . . ?
O1B Mg1 O4 C15 36.9(2) . . . . ?
O2A Mg1 O4 C15 121.35(18) . . . . ?
O1 Mg1 O4 C15 37.03(10) . . . . ?
O2 Mg1 O4 C15 111.90(13) . . . . ?
O1A Mg1 O4 C15 38.07(11) . . . . ?
Cl1 Mg1 O4 C15 -59.45(8) . . . . ?
Mg2 Mg1 O4 C15 -171.66(9) . . . . ?
O2B Mg1 O4 Mg2 -78.0(3) . . . . ?
O3 Mg1 O4 Mg2 2.01(3) . . . . ?
O1B Mg1 O4 Mg2 -151.43(18) . . . . ?
O2A Mg1 O4 Mg2 -66.99(18) . . . . ?
O1 Mg1 O4 Mg2 -151.31(8) . . . . ?
O2 Mg1 O4 Mg2 -76.44(12) . . . . ?
O1A Mg1 O4 Mg2 -150.27(8) . . . . ?
Cl1 Mg1 O4 Mg2 112.21(3) . . . . ?
O4 Mg2 O5 C21 -9.1(3) . . . . ?
O6 Mg2 O5 C21 170.3(3) 3_656 . . . ?
O6 Mg2 O5 C21 96.4(3) . . . . ?
O3 Mg2 O5 C21 -86.8(3) . . . . ?
O5B Mg2 O5 C21 -19(8) . . . . ?
O5A Mg2 O5 C21 -47.6(14) . . . . ?
Mg2 Mg2 O5 C21 127.2(3) 3_656 . . . ?
Mg1 Mg2 O5 C21 -50.4(3) . . . . ?
O4 Mg2 O5 C24 170.7(4) . . . . ?
O6 Mg2 O5 C24 -9.9(5) 3_656 . . . ?
O6 Mg2 O5 C24 -83.7(4) . . . . ?
O3 Mg2 O5 C24 93.1(4) . . . . ?
O5B Mg2 O5 C24 161(9) . . . . ?
O5A Mg2 O5 C24 132.2(16) . . . . ?
Mg2 Mg2 O5 C24 -52.9(4) 3_656 . . . ?
Mg1 Mg2 O5 C24 129.5(4) . . . . ?
C24 O5 C21 C22 -11.3(6) . . . . ?
Mg2 O5 C21 C22 168.6(3) . . . . ?
O5 C21 C22 C23 -5.8(6) . . . . ?
C21 C22 C23 C24 19.9(7) . . . . ?
C21 O5 C24 C23 23.3(6) . . . . ?
Mg2 O5 C24 C23 -156.6(4) . . . . ?
C22 C23 C24 O5 -26.8(7) . . . . ?
O4 Mg2 O5A C24A 169.9(5) . . . . ?
O6 Mg2 O5A C24A -5.2(6) 3_656 . . . ?
O6 Mg2 O5A C24A -83.1(5) . . . . ?
O3 Mg2 O5A C24A 93.4(5) . . . . ?
O5 Mg2 O5A C24A -47.1(13) . . . . ?
O5B Mg2 O5A C24A -53(2) . . . . ?
Mg2 Mg2 O5A C24A -52.6(6) 3_656 . . . ?
Mg1 Mg2 O5A C24A 130.2(5) . . . . ?
O4 Mg2 O5A C21A 2.2(5) . . . . ?
O6 Mg2 O5A C21A -172.9(4) 3_656 . . . ?
O6 Mg2 O5A C21A 109.2(5) . . . . ?
O3 Mg2 O5A C21A -74.3(5) . . . . ?
O5 Mg2 O5A C21A 145.2(18) . . . . ?
O5B Mg2 O5A C21A 139(3) . . . . ?
Mg2 Mg2 O5A C21A 139.7(5) 3_656 . . . ?
Mg1 Mg2 O5A C21A -37.5(5) . . . . ?
C24A O5A C21A C22A -1.0(7) . . . . ?
Mg2 O5A C21A C22A 169.1(5) . . . . ?
O5A C21A C22A C23A 33.5(7) . . . . ?
C21A C22A C23A C24A -51.3(6) . . . . ?
C22A C23A C24A O5A 51.9(6) . . . . ?
C21A O5A C24A C23A -35.3(7) . . . . ?
Mg2 O5A C24A C23A 155.7(4) . . . . ?
O4 Mg2 O5B C24B 175.6(5) . . . . ?
O6 Mg2 O5B C24B -4.7(7) 3_656 . . . ?
O6 Mg2 O5B C24B -78.7(6) . . . . ?
O3 Mg2 O5B C24B 98.0(6) . . . . ?
O5 Mg2 O5B C24B -14(8) . . . . ?
O5A Mg2 O5B C24B 131(3) . . . . ?
Mg2 Mg2 O5B C24B -48.3(6) 3_656 . . . ?
Mg1 Mg2 O5B C24B 134.6(6) . . . . ?
O4 Mg2 O5B C21B 8.9(5) . . . . ?
O6 Mg2 O5B C21B -171.4(4) 3_656 . . . ?
O6 Mg2 O5B C21B 114.6(5) . . . . ?
O3 Mg2 O5B C21B -68.7(5) . . . . ?
O5 Mg2 O5B C21B 179(100) . . . . ?
O5A Mg2 O5B C21B -36(2) . . . . ?
Mg2 Mg2 O5B C21B 145.0(4) 3_656 . . . ?
Mg1 Mg2 O5B C21B -32.1(5) . . . . ?
C24B O5B C21B C22B 39.5(6) . . . . ?
Mg2 O5B C21B C22B -150.5(4) . . . . ?
O5B C21B C22B C23B -31.6(7) . . . . ?
C21B C22B C23B C24B 11.7(7) . . . . ?
C22B C23B C24B O5B 13.6(7) . . . . ?
C21B O5B C24B C23B -35.9(7) . . . . ?
Mg2 O5B C24B C23B 156.1(4) . . . . ?
O4 Mg2 O6 C25 86.52(9) . . . . ?
O6 Mg2 O6 C25 -158.53(10) 3_656 . . . ?
O3 Mg2 O6 C25 -69.3(4) . . . . ?
O5 Mg2 O6 C25 -26.32(12) . . . . ?
O5B Mg2 O6 C25 -25.16(15) . . . . ?
O5A Mg2 O6 C25 -22.40(15) . . . . ?
Mg2 Mg2 O6 C25 -158.53(10) 3_656 . . . ?
Mg1 Mg2 O6 C25 86.53(9) . . . . ?
O4 Mg2 O6 Mg2 -114.94(3) . . . 3_656 ?
O6 Mg2 O6 Mg2 0.0 3_656 . . 3_656 ?
O3 Mg2 O6 Mg2 89.2(4) . . . 3_656 ?
O5 Mg2 O6 Mg2 132.21(9) . . . 3_656 ?
O5B Mg2 O6 Mg2 133.37(12) . . . 3_656 ?
O5A Mg2 O6 Mg2 136.13(12) . . . 3_656 ?
Mg1 Mg2 O6 Mg2 -114.93(4) . . . 3_656 ?
Mg1 O3 C9 C14 155.12(8) . . . . ?
Mg2 O3 C9 C14 -47.05(12) . . . . ?
Mg1 O3 C9 C10 -24.88(13) . . . . ?
Mg2 O3 C9 C10 132.95(9) . . . . ?
O3 C9 C10 C11 179.15(10) . . . . ?
C14 C9 C10 C11 -0.86(16) . . . . ?
C9 C10 C11 C12 0.77(19) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C12 C13 C14 C9 0.37(19) . . . . ?
O3 C9 C14 C13 -179.71(10) . . . . ?
C10 C9 C14 C13 0.30(16) . . . . ?
Mg2 O4 C15 C20 -114.48(10) . . . . ?
Mg1 O4 C15 C20 54.80(13) . . . . ?
Mg2 O4 C15 C16 64.66(12) . . . . ?
Mg1 O4 C15 C16 -126.06(9) . . . . ?
O4 C15 C16 C17 -179.96(11) . . . . ?
C20 C15 C16 C17 -0.80(18) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 1.3(2) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
O4 C15 C20 C19 -179.97(11) . . . . ?
C16 C15 C20 C19 0.87(18) . . . . ?
C18 C19 C20 C15 0.1(2) . . . . ?
Mg2 O6 C25 C26 -56.37(13) 3_656 . . . ?
Mg2 O6 C25 C26 97.16(11) . . . . ?
Mg2 O6 C25 C30 123.01(10) 3_656 . . . ?
Mg2 O6 C25 C30 -83.46(12) . . . . ?
O6 C25 C26 C27 179.26(12) . . . . ?
C30 C25 C26 C27 -0.14(19) . . . . ?
C25 C26 C27 C28 -0.7(2) . . . . ?
C26 C27 C28 C29 0.8(2) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C28 C29 C30 C25 -0.9(2) . . . . ?
O6 C25 C30 C29 -178.47(11) . . . . ?
C26 C25 C30 C29 0.92(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.035
_database_code_depnum_ccdc_archive 'CCDC 999562'
