# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_d:\1alle\zz_el2\m2\zz-el2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H58 Al Cl5 Mg2 O6'
_chemical_formula_weight         743.59

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_symmetry_Int_Tables_number      14
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                   12.905(3)
_cell_length_b                   24.536(5)
_cell_length_c                   12.310(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.12(3)
_cell_angle_gamma                90.00
_cell_volume                     3897.8(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12361
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.82

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 213 frames, detector distance = 140 mm
;

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22183
_diffrn_reflns_av_R_equivalents  0.1375
_diffrn_reflns_av_sigmaI/netI    0.1083
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         24.62
_reflns_number_total             6495
_reflns_number_gt                3614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1808P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0107(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6495
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0878
_refine_ls_wR_factor_ref         0.2686
_refine_ls_wR_factor_gt          0.2213
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_refine_ls_shift/su_max          0.004
_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
Al1 Al 1.2421(3) 0.15970(13) -0.0751(2) 0.0863(10) Uani 1 1 d . . .
Cl1 Cl 1.1030(4) 0.1306(2) -0.1569(4) 0.1361(15) Uani 1 1 d . . .
Cl2 Cl 1.3756(3) 0.13094(14) -0.1640(4) 0.1198(14) Uani 1 1 d . . .
C1 C 1.2446(12) 0.1322(6) 0.0774(11) 0.119(5) Uani 1 1 d . . .
H1A H 1.3063 0.1459 0.1168 0.143 Uiso 1 1 calc R . .
H1B H 1.1815 0.1435 0.1171 0.143 Uiso 1 1 calc R . .
C2 C 1.2492(12) 0.0650(5) 0.0631(12) 0.116(5) Uani 1 1 d . . .
H2C H 1.2431 0.0476 0.1346 0.139 Uiso 1 1 calc R . .
H2B H 1.3153 0.0546 0.0299 0.139 Uiso 1 1 calc R . .
H2A H 1.1920 0.0529 0.0165 0.139 Uiso 1 1 calc R . .
C3 C 1.2435(16) 0.2434(4) -0.0920(11) 0.118(5) Uani 1 1 d . . .
H3A H 1.1896 0.2580 -0.0427 0.142 Uiso 1 1 calc R . .
H3B H 1.3110 0.2563 -0.0636 0.142 Uiso 1 1 calc R . .
C4 C 1.230(3) 0.2657(8) -0.1816(15) 0.250(17) Uani 1 1 d . . .
H4C H 1.2885 0.2903 -0.1965 0.300 Uiso 1 1 calc R . .
H4B H 1.1656 0.2865 -0.1807 0.300 Uiso 1 1 calc R . .
H4A H 1.2267 0.2378 -0.2385 0.300 Uiso 1 1 calc R . .
Mg1 Mg 0.7503(3) 0.05753(8) 0.41752(17) 0.0507(7) Uani 1 1 d . A .
Mg2 Mg 0.7465(3) 0.15203(8) 0.58989(17) 0.0470(7) Uani 1 1 d . A .
Cl3 Cl 0.8657(2) 0.07289(7) 0.57856(17) 0.0595(6) Uani 1 1 d . . .
Cl4 Cl 0.6076(2) 0.08480(8) 0.54284(17) 0.0600(7) Uani 1 1 d . . .
Cl5 Cl 0.7688(2) 0.15911(7) 0.38829(14) 0.0608(7) Uani 1 1 d . . .
O1 O 0.7420(6) -0.02516(19) 0.4513(4) 0.0630(16) Uani 1 1 d . . .
O2 O 0.6425(6) 0.0480(2) 0.2922(4) 0.0606(16) Uani 1 1 d . . .
O3 O 0.8693(7) 0.0437(2) 0.3106(4) 0.070(2) Uani 1 1 d . . .
O4 O 0.8617(5) 0.2096(2) 0.6140(5) 0.0623(16) Uani 1 1 d . . .
O5 O 0.7396(6) 0.1408(2) 0.7581(4) 0.0592(16) Uani 1 1 d . . .
O6 O 0.6351(5) 0.2132(2) 0.6002(4) 0.0589(15) Uani 1 1 d . . .
C5A C 0.6664(17) -0.0490(8) 0.5260(16) 0.051(5) Uiso 0.50 1 d P A 1
H5A H 0.5955 -0.0357 0.5102 0.062 Uiso 0.50 1 calc PR A 1
H5B H 0.6840 -0.0405 0.6025 0.062 Uiso 0.50 1 calc PR A 1
C6A C 0.6759(17) -0.1095(8) 0.5035(19) 0.063(5) Uiso 0.50 1 d P A 1
H6A H 0.6303 -0.1205 0.4426 0.075 Uiso 0.50 1 calc PR A 1
H6B H 0.6576 -0.1312 0.5686 0.075 Uiso 0.50 1 calc PR A 1
C7A C 0.7949(19) -0.1177(8) 0.4726(18) 0.062(5) Uiso 0.50 1 d P A 1
H7A H 0.8366 -0.1264 0.5379 0.075 Uiso 0.50 1 calc PR A 1
H7B H 0.8031 -0.1474 0.4190 0.075 Uiso 0.50 1 calc PR A 1
C8A C 0.8266(19) -0.0656(8) 0.426(2) 0.065(6) Uiso 0.50 1 d P A 1
H8A H 0.8359 -0.0690 0.3468 0.078 Uiso 0.50 1 calc PR A 1
H8B H 0.8930 -0.0536 0.4589 0.078 Uiso 0.50 1 calc PR A 1
C5B C 0.700(2) -0.0473(10) 0.553(2) 0.076(8) Uiso 0.50 1 d P A 2
H5C H 0.7387 -0.0317 0.6156 0.091 Uiso 0.50 1 calc PR A 2
H5D H 0.6265 -0.0371 0.5604 0.091 Uiso 0.50 1 calc PR A 2
C6B C 0.710(2) -0.1039(10) 0.553(2) 0.091(7) Uiso 0.50 1 d P A 2
H6C H 0.6424 -0.1213 0.5679 0.109 Uiso 0.50 1 calc PR A 2
H6D H 0.7598 -0.1156 0.6105 0.109 Uiso 0.50 1 calc PR A 2
C7B C 0.749(3) -0.1199(10) 0.4449(19) 0.085(7) Uiso 0.50 1 d P A 2
H7C H 0.6913 -0.1341 0.3996 0.101 Uiso 0.50 1 calc PR A 2
H7D H 0.8026 -0.1484 0.4514 0.101 Uiso 0.50 1 calc PR A 2
C8B C 0.7940(16) -0.0680(7) 0.3947(17) 0.050(5) Uiso 0.50 1 d P A 2
H8C H 0.8699 -0.0661 0.4063 0.060 Uiso 0.50 1 calc PR A 2
H8D H 0.7795 -0.0663 0.3157 0.060 Uiso 0.50 1 calc PR A 2
C9A C 0.5989(18) -0.0024(8) 0.2589(16) 0.060(5) Uiso 0.50 1 d P A 1
H9A H 0.5512 -0.0170 0.3147 0.072 Uiso 0.50 1 calc PR A 1
H9B H 0.6534 -0.0297 0.2438 0.072 Uiso 0.50 1 calc PR A 1
C10A C 0.540(2) 0.0135(9) 0.1536(19) 0.071(6) Uiso 0.50 1 d P A 1
H10A H 0.4798 -0.0109 0.1404 0.085 Uiso 0.50 1 calc PR A 1
H10B H 0.5857 0.0130 0.0894 0.085 Uiso 0.50 1 calc PR A 1
C11A C 0.5031(19) 0.0730(9) 0.1813(19) 0.077(6) Uiso 0.50 1 d P A 1
H11A H 0.4986 0.0955 0.1145 0.092 Uiso 0.50 1 calc PR A 1
H11B H 0.4344 0.0726 0.2168 0.092 Uiso 0.50 1 calc PR A 1
C12A C 0.5763(19) 0.0931(9) 0.250(2) 0.069(6) Uiso 0.50 1 d P A 1
H12B H 0.5424 0.1121 0.3109 0.083 Uiso 0.50 1 calc PR A 1
H12A H 0.6200 0.1198 0.2105 0.083 Uiso 0.50 1 calc PR A 1
C9B C 0.5605(18) 0.0055(9) 0.2896(18) 0.066(6) Uiso 0.50 1 d P A 2
H9C H 0.5924 -0.0310 0.2819 0.079 Uiso 0.50 1 calc PR A 2
H9D H 0.5206 0.0062 0.3582 0.079 Uiso 0.50 1 calc PR A 2
C10B C 0.491(2) 0.0161(9) 0.1969(19) 0.073(6) Uiso 0.50 1 d P A 2
H10C H 0.4237 0.0312 0.2217 0.088 Uiso 0.50 1 calc PR A 2
H10D H 0.4777 -0.0176 0.1548 0.088 Uiso 0.50 1 calc PR A 2
C12B C 0.616(2) 0.0897(9) 0.213(2) 0.079(7) Uiso 0.50 1 d P A 2
H12C H 0.6789 0.1059 0.1812 0.094 Uiso 0.50 1 calc PR A 2
H12D H 0.5743 0.1190 0.2474 0.094 Uiso 0.50 1 calc PR A 2
C11B C 0.552(2) 0.0591(12) 0.127(2) 0.099(8) Uiso 0.50 1 d P A 2
H11C H 0.5980 0.0409 0.0739 0.119 Uiso 0.50 1 calc PR A 2
H11D H 0.5046 0.0840 0.0886 0.119 Uiso 0.50 1 calc PR A 2
C13A C 0.9844(17) 0.0578(9) 0.3394(16) 0.066(5) Uiso 0.60 1 d P A 1
H13A H 0.9888 0.0956 0.3673 0.079 Uiso 0.60 1 calc PR A 1
H13B H 1.0100 0.0328 0.3966 0.079 Uiso 0.60 1 calc PR A 1
C14A C 1.0457(19) 0.0524(11) 0.2454(18) 0.079(6) Uiso 0.60 1 d P A 1
H14A H 1.1099 0.0317 0.2605 0.095 Uiso 0.60 1 calc PR A 1
H14B H 1.0639 0.0885 0.2146 0.095 Uiso 0.60 1 calc PR A 1
C15A C 0.965(2) 0.0174(12) 0.162(2) 0.109(8) Uiso 0.60 1 d P A 1
H15A H 0.9756 0.0286 0.0852 0.130 Uiso 0.60 1 calc PR A 1
H15B H 0.9779 -0.0223 0.1676 0.130 Uiso 0.60 1 calc PR A 1
C16A C 0.8620(16) 0.0307(9) 0.1974(14) 0.077(5) Uiso 0.60 1 d P A 1
H16A H 0.8348 0.0623 0.1561 0.093 Uiso 0.60 1 calc PR A 1
H16B H 0.8149 -0.0006 0.1861 0.093 Uiso 0.60 1 calc PR A 1
C13B C 0.964(5) 0.040(2) 0.336(5) 0.14(2) Uiso 0.40 1 d P A 2
H13C H 0.9744 0.0085 0.3853 0.164 Uiso 0.40 1 calc PR A 2
H13D H 0.9864 0.0734 0.3742 0.164 Uiso 0.40 1 calc PR A 2
C14B C 1.025(4) 0.033(2) 0.238(4) 0.131(19) Uiso 0.40 1 d P A 2
H14C H 1.0904 0.0531 0.2443 0.158 Uiso 0.40 1 calc PR A 2
H14D H 1.0415 -0.0065 0.2287 0.158 Uiso 0.40 1 calc PR A 2
C15B C 0.971(2) 0.0504(14) 0.152(2) 0.083(8) Uiso 0.40 1 d P A 2
H15C H 0.9700 0.0226 0.0934 0.100 Uiso 0.40 1 calc PR A 2
H15D H 1.0013 0.0845 0.1229 0.100 Uiso 0.40 1 calc PR A 2
C16B C 0.870(3) 0.0596(15) 0.193(2) 0.085(8) Uiso 0.40 1 d P A 2
H16C H 0.8187 0.0375 0.1519 0.102 Uiso 0.40 1 calc PR A 2
H16D H 0.8510 0.0985 0.1849 0.102 Uiso 0.40 1 calc PR A 2
C17A C 0.9588(18) 0.2089(8) 0.5634(18) 0.057(6) Uiso 0.50 1 d P B 1
H17A H 0.9504 0.2004 0.4852 0.068 Uiso 0.50 1 calc PR B 1
H17B H 1.0028 0.1803 0.5965 0.068 Uiso 0.50 1 calc PR B 1
C18A C 1.010(3) 0.2638(13) 0.576(3) 0.095(9) Uiso 0.50 1 d P B 1
H18A H 0.9871 0.2903 0.5208 0.114 Uiso 0.50 1 calc PR B 1
H18B H 1.0865 0.2613 0.5774 0.114 Uiso 0.50 1 calc PR B 1
C19A C 0.9610(19) 0.2771(10) 0.699(2) 0.080(6) Uiso 0.50 1 d P B 1
H19A H 0.9935 0.2548 0.7564 0.096 Uiso 0.50 1 calc PR B 1
H19B H 0.9656 0.3162 0.7175 0.096 Uiso 0.50 1 calc PR B 1
C20A C 0.8551(17) 0.2601(8) 0.6751(18) 0.062(5) Uiso 0.50 1 d P B 1
H20A H 0.8164 0.2543 0.7435 0.075 Uiso 0.50 1 calc PR B 1
H20B H 0.8189 0.2884 0.6320 0.075 Uiso 0.50 1 calc PR B 1
C17B C 0.981(2) 0.1966(11) 0.592(2) 0.082(8) Uiso 0.50 1 d P B 2
H17C H 1.0071 0.1676 0.6413 0.098 Uiso 0.50 1 calc PR B 2
H17D H 0.9931 0.1856 0.5159 0.098 Uiso 0.50 1 calc PR B 2
C18B C 1.031(3) 0.2501(16) 0.617(4) 0.125(13) Uiso 0.50 1 d P B 2
H18C H 1.0766 0.2464 0.6809 0.150 Uiso 0.50 1 calc PR B 2
H18D H 1.0734 0.2618 0.5543 0.150 Uiso 0.50 1 calc PR B 2
C19B C 0.951(2) 0.2908(12) 0.638(3) 0.103(8) Uiso 0.50 1 d P B 2
H19C H 0.9590 0.3213 0.5866 0.124 Uiso 0.50 1 calc PR B 2
H19D H 0.9612 0.3055 0.7127 0.124 Uiso 0.50 1 calc PR B 2
C20B C 0.8416(18) 0.2672(8) 0.629(2) 0.068(6) Uiso 0.50 1 d P B 2
H20C H 0.8007 0.2741 0.6951 0.082 Uiso 0.50 1 calc PR B 2
H20D H 0.8044 0.2827 0.5652 0.082 Uiso 0.50 1 calc PR B 2
C21A C 0.814(2) 0.1582(11) 0.835(2) 0.077(8) Uiso 0.50 1 d P B 1
H21A H 0.7991 0.1960 0.8585 0.093 Uiso 0.50 1 calc PR B 1
H21B H 0.8843 0.1571 0.8035 0.093 Uiso 0.50 1 calc PR B 1
C22A C 0.807(3) 0.1219(12) 0.926(2) 0.098(8) Uiso 0.50 1 d P B 1
H22A H 0.8769 0.1159 0.9568 0.118 Uiso 0.50 1 calc PR B 1
H22B H 0.7627 0.1381 0.9825 0.118 Uiso 0.50 1 calc PR B 1
C23A C 0.769(3) 0.0769(12) 0.895(3) 0.109(8) Uiso 0.50 1 d P B 1
H23A H 0.7333 0.0585 0.9560 0.131 Uiso 0.50 1 calc PR B 1
H23B H 0.8241 0.0524 0.8672 0.131 Uiso 0.50 1 calc PR B 1
C24A C 0.6916(19) 0.0922(9) 0.8039(17) 0.058(6) Uiso 0.50 1 d P B 1
H24A H 0.6857 0.0628 0.7491 0.070 Uiso 0.50 1 calc PR B 1
H24B H 0.6221 0.1003 0.8336 0.070 Uiso 0.50 1 calc PR B 1
C21B C 0.844(2) 0.1434(10) 0.8207(19) 0.067(6) Uiso 0.50 1 d P B 2
H21C H 0.9025 0.1361 0.7713 0.080 Uiso 0.50 1 calc PR B 2
H21D H 0.8532 0.1797 0.8543 0.080 Uiso 0.50 1 calc PR B 2
C22B C 0.8360(19) 0.1000(11) 0.906(2) 0.075(6) Uiso 0.50 1 d P B 2
H22C H 0.8715 0.1111 0.9740 0.090 Uiso 0.50 1 calc PR B 2
H22D H 0.8655 0.0650 0.8806 0.090 Uiso 0.50 1 calc PR B 2
C23B C 0.7106(16) 0.0955(8) 0.9234(15) 0.060(4) Uiso 0.50 1 d P B 2
H23C H 0.6914 0.0586 0.9488 0.071 Uiso 0.50 1 calc PR B 2
H23D H 0.6869 0.1225 0.9778 0.071 Uiso 0.50 1 calc PR B 2
C24B C 0.659(2) 0.1079(11) 0.806(2) 0.078(7) Uiso 0.50 1 d P B 2
H24C H 0.6469 0.0740 0.7644 0.093 Uiso 0.50 1 calc PR B 2
H24D H 0.5932 0.1283 0.8130 0.093 Uiso 0.50 1 calc PR B 2
C25A C 0.5511(17) 0.2150(9) 0.6767(16) 0.061(5) Uiso 0.50 1 d P B 1
H25A H 0.5784 0.2223 0.7505 0.073 Uiso 0.50 1 calc PR B 1
H25B H 0.5149 0.1794 0.6779 0.073 Uiso 0.50 1 calc PR B 1
C26A C 0.479(2) 0.2577(12) 0.645(2) 0.079(7) Uiso 0.50 1 d P B 1
H26A H 0.4674 0.2834 0.7061 0.095 Uiso 0.50 1 calc PR B 1
H26B H 0.4119 0.2422 0.6221 0.095 Uiso 0.50 1 calc PR B 1
C27A C 0.5345(17) 0.2857(8) 0.5506(16) 0.070(5) Uiso 0.50 1 d P B 1
H27A H 0.5648 0.3206 0.5758 0.084 Uiso 0.50 1 calc PR B 1
H27B H 0.4837 0.2940 0.4926 0.084 Uiso 0.50 1 calc PR B 1
C28A C 0.621(2) 0.2492(10) 0.5045(18) 0.077(6) Uiso 0.50 1 d P B 1
H28A H 0.5979 0.2287 0.4395 0.092 Uiso 0.50 1 calc PR B 1
H28B H 0.6844 0.2701 0.4874 0.092 Uiso 0.50 1 calc PR B 1
C25B C 0.590(2) 0.2299(11) 0.700(2) 0.082(7) Uiso 0.50 1 d P B 2
H25C H 0.6426 0.2449 0.7498 0.098 Uiso 0.50 1 calc PR B 2
H25D H 0.5541 0.1991 0.7358 0.098 Uiso 0.50 1 calc PR B 2
C26B C 0.515(4) 0.2725(19) 0.666(4) 0.150(18) Uiso 0.50 1 d P B 2
H26C H 0.5504 0.3073 0.6495 0.181 Uiso 0.50 1 calc PR B 2
H26D H 0.4620 0.2789 0.7227 0.181 Uiso 0.50 1 calc PR B 2
C27B C 0.463(3) 0.2474(18) 0.559(4) 0.150(13) Uiso 0.50 1 d P B 2
H27C H 0.4219 0.2143 0.5738 0.180 Uiso 0.50 1 calc PR B 2
H27D H 0.4225 0.2742 0.5172 0.180 Uiso 0.50 1 calc PR B 2
C28B C 0.5724(16) 0.2347(7) 0.5073(14) 0.052(4) Uiso 0.50 1 d P B 2
H28C H 0.5661 0.2071 0.4489 0.062 Uiso 0.50 1 calc PR B 2
H28D H 0.6040 0.2681 0.4770 0.062 Uiso 0.50 1 calc PR B 2


_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
Al1 C1 1.994(12) . ?
Al1 C3 2.065(11) . ?
Al1 Cl2 2.162(5) . ?
Al1 Cl1 2.177(6) . ?
C1 C2 1.661(19) . ?
C3 C4 1.24(2) . ?
Mg1 O3 2.054(8) . ?
Mg1 O1 2.074(5) . ?
Mg1 O2 2.088(7) . ?
Mg1 Cl4 2.496(4) . ?
Mg1 Cl3 2.506(4) . ?
Mg1 Cl5 2.529(3) . ?
Mg1 Mg2 3.144(3) . ?
Mg2 O4 2.072(7) . ?
Mg2 O6 2.082(6) . ?
Mg2 O5 2.092(5) . ?
Mg2 Cl3 2.482(3) . ?
Mg2 Cl4 2.503(4) . ?
Mg2 Cl5 2.505(3) . ?
O1 C8B 1.431(19) . ?
O1 C5A 1.464(19) . ?
O1 C5B 1.47(2) . ?
O1 C8A 1.51(2) . ?
O2 C9A 1.42(2) . ?
O2 C12B 1.45(2) . ?
O2 C9B 1.49(2) . ?
O2 C12A 1.49(2) . ?
O3 C13B 1.26(6) . ?
O3 C16A 1.432(19) . ?
O3 C16B 1.50(3) . ?
O3 C13A 1.57(2) . ?
O4 C17A 1.40(2) . ?
O4 C20B 1.45(2) . ?
O4 C20A 1.45(2) . ?
O4 C17B 1.60(3) . ?
O5 C21A 1.41(3) . ?
O5 C24B 1.44(3) . ?
O5 C24A 1.46(2) . ?
O5 C21B 1.55(3) . ?
O6 C25B 1.42(3) . ?
O6 C25A 1.44(2) . ?
O6 C28A 1.48(2) . ?
O6 C28B 1.495(19) . ?
C5A C6A 1.52(3) . ?
C6A C7A 1.60(3) . ?
C7A C8A 1.46(3) . ?
C5B C6B 1.40(3) . ?
C6B C7B 1.48(4) . ?
C7B C8B 1.53(3) . ?
C9A C10A 1.55(3) . ?
C10A C11A 1.57(3) . ?
C11A C12A 1.36(3) . ?
C9B C10B 1.47(3) . ?
C10B C11B 1.57(4) . ?
C12B C11B 1.54(3) . ?
C13A C14A 1.41(3) . ?
C14A C15A 1.70(4) . ?
C15A C16A 1.44(3) . ?
C13B C14B 1.45(7) . ?
C14B C15B 1.34(6) . ?
C15B C16B 1.42(4) . ?
C17A C18A 1.51(4) . ?
C18A C19A 1.66(4) . ?
C19A C20A 1.46(3) . ?
C17B C18B 1.49(4) . ?
C18B C19B 1.46(4) . ?
C19B C20B 1.53(4) . ?
C21A C22A 1.43(4) . ?
C22A C23A 1.26(4) . ?
C23A C24A 1.55(4) . ?
C21B C22B 1.50(3) . ?
C22B C23B 1.64(3) . ?
C23B C24B 1.62(3) . ?
C25A C26A 1.45(3) . ?
C26A C27A 1.53(3) . ?
C27A C28A 1.54(3) . ?
C25B C26B 1.49(5) . ?
C26B C27B 1.59(6) . ?
C27B C28B 1.58(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
C1 Al1 C3 115.5(6) . . ?
C1 Al1 Cl2 110.8(5) . . ?
C3 Al1 Cl2 105.4(5) . . ?
C1 Al1 Cl1 109.7(5) . . ?
C3 Al1 Cl1 106.7(6) . . ?
Cl2 Al1 Cl1 108.4(2) . . ?
C2 C1 Al1 103.7(9) . . ?
C4 C3 Al1 121.7(12) . . ?
O3 Mg1 O1 90.3(2) . . ?
O3 Mg1 O2 90.3(3) . . ?
O1 Mg1 O2 90.2(2) . . ?
O3 Mg1 Cl4 173.94(19) . . ?
O1 Mg1 Cl4 95.7(2) . . ?
O2 Mg1 Cl4 89.8(2) . . ?
O3 Mg1 Cl3 95.0(3) . . ?
O1 Mg1 Cl3 91.10(19) . . ?
O2 Mg1 Cl3 174.5(2) . . ?
Cl4 Mg1 Cl3 84.77(11) . . ?
O3 Mg1 Cl5 90.05(18) . . ?
O1 Mg1 Cl5 175.8(2) . . ?
O2 Mg1 Cl5 93.89(17) . . ?
Cl4 Mg1 Cl5 83.90(10) . . ?
Cl3 Mg1 Cl5 84.74(10) . . ?
O3 Mg1 Mg2 124.6(2) . . ?
O1 Mg1 Mg2 125.82(17) . . ?
O2 Mg1 Mg2 124.8(2) . . ?
Cl4 Mg1 Mg2 51.14(9) . . ?
Cl3 Mg1 Mg2 50.59(8) . . ?
Cl5 Mg1 Mg2 51.02(7) . . ?
O4 Mg2 O6 89.7(2) . . ?
O4 Mg2 O5 88.9(3) . . ?
O6 Mg2 O5 90.2(2) . . ?
O4 Mg2 Cl3 95.6(2) . . ?
O6 Mg2 Cl3 174.6(2) . . ?
O5 Mg2 Cl3 88.9(2) . . ?
O4 Mg2 Cl4 174.79(19) . . ?
O6 Mg2 Cl4 89.7(2) . . ?
O5 Mg2 Cl4 96.3(2) . . ?
Cl3 Mg2 Cl4 85.13(10) . . ?
O4 Mg2 Cl5 90.64(19) . . ?
O6 Mg2 Cl5 95.23(18) . . ?
O5 Mg2 Cl5 174.5(2) . . ?
Cl3 Mg2 Cl5 85.76(10) . . ?
Cl4 Mg2 Cl5 84.26(11) . . ?
O4 Mg2 Mg1 126.0(2) . . ?
O6 Mg2 Mg1 125.8(2) . . ?
O5 Mg2 Mg1 124.87(17) . . ?
Cl3 Mg2 Mg1 51.28(8) . . ?
Cl4 Mg2 Mg1 50.93(9) . . ?
Cl5 Mg2 Mg1 51.71(7) . . ?
Mg2 Cl3 Mg1 78.13(10) . . ?
Mg1 Cl4 Mg2 77.93(11) . . ?
Mg2 Cl5 Mg1 77.27(8) . . ?
C8B O1 C5A 109.1(10) . . ?
C8B O1 C5B 108.5(13) . . ?
C5A O1 C8A 110.4(11) . . ?
C5B O1 C8A 101.3(13) . . ?
C8B O1 Mg1 126.7(8) . . ?
C5A O1 Mg1 123.5(8) . . ?
C5B O1 Mg1 123.5(10) . . ?
C8A O1 Mg1 124.4(9) . . ?
C9A O2 C12B 109.2(12) . . ?
C12B O2 C9B 108.2(14) . . ?
C9A O2 C12A 108.6(13) . . ?
C9A O2 Mg1 125.0(9) . . ?
C12B O2 Mg1 124.9(10) . . ?
C9B O2 Mg1 124.6(9) . . ?
C12A O2 Mg1 123.8(9) . . ?
C13B O3 C16A 107(3) . . ?
C13B O3 C16B 105(3) . . ?
C16A O3 C13A 109.3(12) . . ?
C13B O3 Mg1 125(3) . . ?
C16A O3 Mg1 127.8(10) . . ?
C16B O3 Mg1 125.5(14) . . ?
C13A O3 Mg1 121.9(8) . . ?
C17A O4 C20B 103.2(13) . . ?
C17A O4 C20A 107.1(12) . . ?
C20B O4 C17B 112.9(14) . . ?
C20A O4 C17B 108.3(13) . . ?
C17A O4 Mg2 124.7(9) . . ?
C20B O4 Mg2 123.7(10) . . ?
C20A O4 Mg2 127.9(10) . . ?
C17B O4 Mg2 122.1(10) . . ?
C21A O5 C24B 112.5(15) . . ?
C21A O5 C24A 106.1(13) . . ?
C24B O5 C21B 116.4(14) . . ?
C24A O5 C21B 102.2(13) . . ?
C21A O5 Mg2 126.5(11) . . ?
C24B O5 Mg2 120.8(11) . . ?
C24A O5 Mg2 120.6(9) . . ?
C21B O5 Mg2 116.7(10) . . ?
C25B O6 C28A 117.7(13) . . ?
C25A O6 C28A 114.2(13) . . ?
C25B O6 C28B 109.6(13) . . ?
C25A O6 C28B 94.8(12) . . ?
C25B O6 Mg2 123.1(11) . . ?
C25A O6 Mg2 125.7(8) . . ?
C28A O6 Mg2 117.7(10) . . ?
C28B O6 Mg2 125.4(8) . . ?
O1 C5A C6A 102.8(14) . . ?
C5A C6A C7A 104.2(17) . . ?
C8A C7A C6A 104.7(18) . . ?
C7A C8A O1 107.1(16) . . ?
C6B C5B O1 110(2) . . ?
C5B C6B C7B 107(2) . . ?
C6B C7B C8B 106.0(19) . . ?
O1 C8B C7B 103.5(15) . . ?
O2 C9A C10A 102.5(14) . . ?
C9A C10A C11A 101.5(16) . . ?
C12A C11A C10A 105.3(19) . . ?
C11A C12A O2 110.3(17) . . ?
C10B C9B O2 109.0(16) . . ?
C9B C10B C11B 103.3(19) . . ?
O2 C12B C11B 104.0(18) . . ?
C12B C11B C10B 103(2) . . ?
C14A C13A O3 109.1(16) . . ?
C13A C14A C15A 101.7(19) . . ?
C16A C15A C14A 105.3(19) . . ?
O3 C16A C15A 106.8(17) . . ?
O3 C13B C14B 109(5) . . ?
C15B C14B C13B 110(5) . . ?
C14B C15B C16B 104(3) . . ?
C15B C16B O3 108(2) . . ?
O4 C17A C18A 109.4(17) . . ?
C17A C18A C19A 96(2) . . ?
C20A C19A C18A 97(2) . . ?
O4 C20A C19A 106.9(17) . . ?
C18B C17B O4 102(2) . . ?
C19B C18B C17B 110(3) . . ?
C18B C19B C20B 112(2) . . ?
O4 C20B C19B 102.3(17) . . ?
O5 C21A C22A 107(2) . . ?
C23A C22A C21A 110(3) . . ?
C22A C23A C24A 105(3) . . ?
O5 C24A C23A 101.8(17) . . ?
C22B C21B O5 105.2(17) . . ?
C21B C22B C23B 101.8(18) . . ?
C24B C23B C22B 106.1(17) . . ?
O5 C24B C23B 100.1(17) . . ?
O6 C25A C26A 109.3(16) . . ?
C25A C26A C27A 103.2(19) . . ?
C26A C27A C28A 110.9(19) . . ?
O6 C28A C27A 98.2(16) . . ?
O6 C25B C26B 103(2) . . ?
C25B C26B C27B 103(3) . . ?
C28B C27B C26B 92(3) . . ?
O6 C28B C27B 104(2) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.62
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 993436'
#######################################################################
#
#                 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_el2-4
_audit_creation_date             2013-12-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C12 H28 Cl4 Mg2 O6'
_chemical_formula_sum            'C12 H28 Cl4 Mg2 O6'
_chemical_formula_weight         458.76
_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'
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'
Cl Cl 0.1484 0.1585 '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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   10.3321(7)
_cell_length_b                   7.5712(7)
_cell_length_c                   14.2704(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.807(5)
_cell_angle_gamma                90.00
_cell_volume                     1043.52(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3896
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      150.15
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            DECTRIS
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.3 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo GeniX 3D HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            Mo
_diffrn_source_type              'microfocus sealed X-ray tube'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1410
_reflns_number_total             1977
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      0.858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0593
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cl1 Cl 0.00264(5) 0.63029(8) 0.09584(4) 0.01905(13) Uani 1 1 d . . .
Cl2 Cl 0.33741(6) 0.20376(9) 0.03927(4) 0.02561(15) Uani 1 1 d . . .
Mg1 Mg 0.17724(7) 0.41162(11) 0.06435(5) 0.01672(17) Uani 1 1 d . . .
O1 O 0.27154(15) 0.6415(2) 0.03436(11) 0.0219(4) Uani 1 1 d . . .
O2 O 0.31995(14) 0.4863(2) 0.20632(10) 0.0193(3) Uani 1 1 d . . .
O3 O 0.12195(15) 0.2459(2) 0.16395(10) 0.0192(4) Uani 1 1 d . . .
C1 C 0.2857(3) 0.6781(4) -0.06002(18) 0.0360(7) Uani 1 1 d . . .
H1A H 0.3621 0.6080 -0.0661 0.054 Uiso 1 1 calc . . GR
H1B H 0.3051 0.8040 -0.0640 0.054 Uiso 1 1 calc . . GR
H1C H 0.1996 0.6471 -0.1146 0.054 Uiso 1 1 calc . . GR
C2 C 0.3893(2) 0.7030(4) 0.11649(16) 0.0261(6) Uani 1 1 d . . .
H2A H 0.4035 0.8309 0.1094 0.031 Uiso 1 1 calc . . R
H2B H 0.4738 0.6393 0.1182 0.031 Uiso 1 1 calc . . R
C3 C 0.3603(2) 0.6681(3) 0.21112(17) 0.0241(5) Uani 1 1 d . . .
H3A H 0.4441 0.6899 0.2709 0.029 Uiso 1 1 calc . . R
H3B H 0.2850 0.7457 0.2146 0.029 Uiso 1 1 calc . . R
C4 C 0.2774(2) 0.4286(3) 0.28673(15) 0.0214(5) Uani 1 1 d . . .
H4A H 0.2018 0.5044 0.2914 0.026 Uiso 1 1 calc . . R
H4B H 0.3560 0.4336 0.3514 0.026 Uiso 1 1 calc . . R
C5 C 0.2281(2) 0.2423(3) 0.26238(15) 0.0228(5) Uani 1 1 d . . .
H5A H 0.3056 0.1650 0.2626 0.027 Uiso 1 1 calc . . R
H5B H 0.1901 0.1969 0.3123 0.027 Uiso 1 1 calc . . R
C6 C 0.0634(3) 0.0732(4) 0.13442(18) 0.0294(6) Uani 1 1 d . . .
H6A H -0.0163 0.0823 0.0717 0.044 Uiso 1 1 calc . . GR
H6B H 0.0334 0.0243 0.1870 0.044 Uiso 1 1 calc . . GR
H6C H 0.1333 -0.0045 0.1245 0.044 Uiso 1 1 calc . . GR


_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 2.4004(9) 3_565 ?
Cl1 Mg1 2.6025(9) . ?
Cl2 Mg1 2.4009(9) . ?
Mg1 Cl1 2.4004(9) 3_565 ?
Mg1 O1 2.1115(18) . ?
Mg1 O2 2.1157(16) . ?
Mg1 O3 2.1209(16) . ?
O1 C1 1.432(3) . ?
O1 C2 1.434(3) . ?
O2 C3 1.433(3) . ?
O2 C4 1.435(2) . ?
O3 C5 1.443(3) . ?
O3 C6 1.439(3) . ?
C2 C3 1.507(3) . ?
C4 C5 1.498(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
Mg1 Cl1 Mg1 95.81(3) 3_565 . ?
Cl1 Mg1 Cl1 84.19(3) 3_565 . ?
Cl1 Mg1 Cl2 96.48(3) 3_565 . ?
Cl2 Mg1 Cl1 178.18(4) . . ?
O1 Mg1 Cl1 99.96(5) . 3_565 ?
O1 Mg1 Cl1 84.76(5) . . ?
O1 Mg1 Cl2 96.78(5) . . ?
O1 Mg1 O2 76.05(6) . . ?
O1 Mg1 O3 151.30(7) . . ?
O2 Mg1 Cl1 87.40(5) . . ?
O2 Mg1 Cl1 171.02(6) . 3_565 ?
O2 Mg1 Cl2 92.01(5) . . ?
O2 Mg1 O3 77.20(6) . . ?
O3 Mg1 Cl1 83.83(5) . . ?
O3 Mg1 Cl1 104.97(5) . 3_565 ?
O3 Mg1 Cl2 94.36(5) . . ?
C1 O1 Mg1 123.94(15) . . ?
C1 O1 C2 111.43(17) . . ?
C2 O1 Mg1 114.86(13) . . ?
C3 O2 Mg1 113.23(13) . . ?
C3 O2 C4 114.89(16) . . ?
C4 O2 Mg1 112.14(12) . . ?
C5 O3 Mg1 111.77(13) . . ?
C6 O3 Mg1 121.76(13) . . ?
C6 O3 C5 111.28(18) . . ?
O1 C2 C3 107.12(17) . . ?
O2 C3 C2 105.81(18) . . ?
O2 C4 C5 106.05(17) . . ?
O3 C5 C4 106.62(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
Cl1 Mg1 O1 C1 -35.73(18) 3_565 . . . ?
Cl1 Mg1 O1 C1 -118.88(18) . . . . ?
Cl1 Mg1 O1 C2 -178.59(14) 3_565 . . . ?
Cl1 Mg1 O1 C2 98.26(15) . . . . ?
Cl1 Mg1 O2 C3 -43.9(4) 3_565 . . . ?
Cl1 Mg1 O2 C3 -64.60(13) . . . . ?
Cl1 Mg1 O2 C4 88.1(4) 3_565 . . . ?
Cl1 Mg1 O2 C4 67.40(14) . . . . ?
Cl1 Mg1 O3 C5 -103.64(14) . . . . ?
Cl1 Mg1 O3 C5 174.07(13) 3_565 . . . ?
Cl1 Mg1 O3 C6 39.10(17) 3_565 . . . ?
Cl1 Mg1 O3 C6 121.38(16) . . . . ?
Cl2 Mg1 O1 C1 62.10(18) . . . . ?
Cl2 Mg1 O1 C2 -80.75(15) . . . . ?
Cl2 Mg1 O2 C3 117.13(13) . . . . ?
Cl2 Mg1 O2 C4 -110.87(14) . . . . ?
Cl2 Mg1 O3 C5 76.16(14) . . . . ?
Cl2 Mg1 O3 C6 -58.81(16) . . . . ?
Mg1 Cl1 Mg1 Cl1 0.0 3_565 . . 3_565 ?
Mg1 Cl1 Mg1 Cl2 -111.9(13) 3_565 . . . ?
Mg1 Cl1 Mg1 O1 100.59(5) 3_565 . . . ?
Mg1 Cl1 Mg1 O2 176.82(6) 3_565 . . . ?
Mg1 Cl1 Mg1 O3 -105.79(5) 3_565 . . . ?
Mg1 O1 C2 C3 -35.9(2) . . . . ?
Mg1 O2 C3 C2 -44.9(2) . . . . ?
Mg1 O2 C4 C5 43.9(2) . . . . ?
Mg1 O3 C5 C4 42.3(2) . . . . ?
O1 Mg1 O2 C3 20.65(13) . . . . ?
O1 Mg1 O2 C4 152.65(15) . . . . ?
O1 Mg1 O3 C5 -36.5(2) . . . . ?
O1 Mg1 O3 C6 -171.50(16) . . . . ?
O1 C2 C3 O2 51.0(2) . . . . ?
O2 Mg1 O1 C1 152.50(19) . . . . ?
O2 Mg1 O1 C2 9.64(15) . . . . ?
O2 Mg1 O3 C5 -14.91(14) . . . . ?
O2 Mg1 O3 C6 -149.88(17) . . . . ?
O2 C4 C5 O3 -55.6(2) . . . . ?
O3 Mg1 O1 C1 174.22(18) . . . . ?
O3 Mg1 O1 C2 31.4(2) . . . . ?
O3 Mg1 O2 C3 -148.85(14) . . . . ?
O3 Mg1 O2 C4 -16.85(14) . . . . ?
C1 O1 C2 C3 176.7(2) . . . . ?
C3 O2 C4 C5 175.04(17) . . . . ?
C4 O2 C3 C2 -175.56(17) . . . . ?
C6 O3 C5 C4 -177.87(17) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 993437'
