# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_c:\frames\539\work\539s

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H82 Cl6 Mg4 O10'
_chemical_formula_weight         1033.00

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'

_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                   16.3066(10)
_cell_length_b                   17.3984(10)
_cell_length_c                   19.7436(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2560(10)
_cell_angle_gamma                90.00
_cell_volume                     5543.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57146
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.33
_reflns_number_total             13831
_reflns_number_gt                9779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The THF molecule coordinated to AlCl3 was disordered and was refined
isotropically. One of the C-C bonds (between C38 and C39) in this THF
also appears too short due to the above-mentioned disorder.
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1596P)^2^+3.7292P] where P=(Fo^2^+2Fc^2^)/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         13831
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2632
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.36387(4) 0.01497(4) 0.00069(4) 0.03810(18) Uani 1 1 d . . .
Mg1 Mg 0.21315(6) 0.04595(6) -0.01449(5) 0.0348(2) Uani 1 1 d . . .
O1 O 0.25156(12) 0.15498(12) 0.02044(11) 0.0363(4) Uani 1 1 d . . .
C1 C 0.2579(2) 0.18217(19) 0.08865(18) 0.0423(7) Uani 1 1 d . . .
H1A H 0.2027 0.1794 0.1037 0.051 Uiso 1 1 calc R . .
H1B H 0.2749 0.2368 0.0897 0.051 Uiso 1 1 calc R . .
Cl2 Cl 0.07081(4) 0.10443(4) -0.03624(4) 0.0412(2) Uani 1 1 d . . .
Mg2 Mg 0.34633(6) 0.15031(6) -0.04094(5) 0.0360(2) Uani 1 1 d . . .
O2 O 0.23676(12) 0.11280(12) -0.09779(11) 0.0361(4) Uani 1 1 d . . .
C2 C 0.3191(2) 0.1376(2) 0.13852(18) 0.0440(7) Uani 1 1 d . . .
H2A H 0.3751 0.1435 0.1252 0.053 Uiso 1 1 calc R . .
H2B H 0.3045 0.0824 0.1349 0.053 Uiso 1 1 calc R . .
Cl3 Cl 0.29630(5) 0.28211(5) -0.08049(5) 0.0494(2) Uani 1 1 d . . .
Mg3 Mg 0.17384(6) 0.20365(6) -0.06077(6) 0.0381(2) Uani 1 1 d . . .
O3 O 0.10151(14) 0.24539(14) -0.14896(13) 0.0476(6) Uani 1 1 d . . .
C3 C 0.3222(3) 0.1624(2) 0.2124(2) 0.0584(10) Uani 1 1 d . . .
H3A H 0.3343 0.2181 0.2161 0.070 Uiso 1 1 calc R . .
H3B H 0.2672 0.1539 0.2268 0.070 Uiso 1 1 calc R . .
Cl4 Cl 0.28205(12) -0.30255(11) 0.22703(7) 0.1023(5) Uani 1 1 d . . .
Mg4 Mg 0.26793(8) -0.33169(7) 0.11352(7) 0.0513(3) Uani 1 1 d . . .
O4 O 0.12277(14) 0.28827(13) -0.00591(14) 0.0475(6) Uani 1 1 d . . .
C4 C 0.3870(3) 0.1192(3) 0.2603(2) 0.0745(13) Uani 1 1 d . . .
H4A H 0.3765 0.0639 0.2557 0.112 Uiso 1 1 calc R . .
H4B H 0.3844 0.1351 0.3075 0.112 Uiso 1 1 calc R . .
H4C H 0.4421 0.1307 0.2486 0.112 Uiso 1 1 calc R . .
Cl5 Cl 0.13843(7) -0.36870(9) 0.06299(8) 0.0842(4) Uani 1 1 d . . .
O5 O 0.44503(13) 0.19554(12) 0.02432(12) 0.0418(5) Uani 1 1 d . . .
C5 C 0.23268(19) 0.0875(2) -0.16666(17) 0.0417(7) Uani 1 1 d . . .
H5A H 0.2719 0.0443 -0.1683 0.050 Uiso 1 1 calc R . .
H5B H 0.2505 0.1299 -0.1946 0.050 Uiso 1 1 calc R . .
Cl6 Cl 0.33243(9) -0.24968(8) 0.04733(7) 0.0825(4) Uani 1 1 d . . .
O6 O 0.18779(13) -0.00493(13) 0.07582(12) 0.0434(5) Uani 1 1 d . . .
C6 C 0.1469(2) 0.0615(2) -0.19784(18) 0.0475(8) Uani 1 1 d . . .
H6A H 0.1092 0.1064 -0.2018 0.057 Uiso 1 1 calc R . .
H6B H 0.1260 0.0240 -0.1667 0.057 Uiso 1 1 calc R . .
O7 O 0.18305(13) -0.05821(13) -0.06286(12) 0.0420(5) Uani 1 1 d . . .
C7 C 0.1445(3) 0.0248(3) -0.2683(2) 0.0598(10) Uani 1 1 d . . .
H7A H 0.1827 -0.0197 -0.2648 0.072 Uiso 1 1 calc R . .
H7B H 0.1638 0.0625 -0.3000 0.072 Uiso 1 1 calc R . .
O8 O 0.42330(13) 0.13501(13) -0.11520(12) 0.0432(5) Uani 1 1 d . . .
C8 C 0.0571(3) -0.0021(3) -0.2971(2) 0.0769(14) Uani 1 1 d . . .
H8A H 0.0350 -0.0342 -0.2631 0.115 Uiso 1 1 calc R . .
H8B H 0.0591 -0.0320 -0.3389 0.115 Uiso 1 1 calc R . .
H8C H 0.0211 0.0427 -0.3077 0.115 Uiso 1 1 calc R . .
O9 O 0.3384(2) -0.4266(2) 0.1095(2) 0.0897(11) Uani 1 1 d . . .
C9 C 0.1293(3) 0.2788(3) -0.2080(3) 0.0727(13) Uani 1 1 d . . .
H9A H 0.1647 0.2419 -0.2287 0.087 Uiso 1 1 calc R . .
H9B H 0.1622 0.3257 -0.1948 0.087 Uiso 1 1 calc R . .
O10 O 0.1892(5) -0.3881(4) -0.1352(4) 0.161(2) Uiso 1 1 d . . .
C10 C 0.0561(4) 0.2981(5) -0.2569(3) 0.099(2) Uani 1 1 d . . .
H10A H 0.0607 0.2758 -0.3024 0.119 Uiso 1 1 calc R . .
H10B H 0.0504 0.3546 -0.2618 0.119 Uiso 1 1 calc R . .
C11 C -0.0160(3) 0.2655(4) -0.2296(3) 0.0872(16) Uani 1 1 d . . .
H11A H -0.0330 0.2161 -0.2523 0.105 Uiso 1 1 calc R . .
H11B H -0.0636 0.3014 -0.2367 0.105 Uiso 1 1 calc R . .
C12 C 0.0121(2) 0.2537(3) -0.1555(2) 0.0689(13) Uani 1 1 d . . .
H12A H -0.0029 0.2984 -0.1287 0.083 Uiso 1 1 calc R . .
H12B H -0.0134 0.2069 -0.1390 0.083 Uiso 1 1 calc R . .
C13 C 0.0544(2) 0.2790(2) 0.0336(2) 0.0524(8) Uani 1 1 d . . .
H13A H 0.0656 0.2362 0.0666 0.063 Uiso 1 1 calc R . .
H13B H 0.0021 0.2683 0.0030 0.063 Uiso 1 1 calc R . .
C14 C 0.0489(3) 0.3538(3) 0.0705(3) 0.0770(14) Uani 1 1 d . . .
H14A H 0.0857 0.3540 0.1149 0.092 Uiso 1 1 calc R . .
H14B H -0.0087 0.3644 0.0783 0.092 Uiso 1 1 calc R . .
C15 C 0.0773(3) 0.4111(3) 0.0216(3) 0.0824(16) Uani 1 1 d . . .
H15A H 0.0309 0.4266 -0.0138 0.099 Uiso 1 1 calc R . .
H15B H 0.1006 0.4575 0.0462 0.099 Uiso 1 1 calc R . .
C16 C 0.1419(3) 0.3693(2) -0.0096(3) 0.0801(15) Uani 1 1 d . . .
H16A H 0.1411 0.3852 -0.0578 0.096 Uiso 1 1 calc R . .
H16B H 0.1975 0.3801 0.0159 0.096 Uiso 1 1 calc R . .
C17 C 0.5190(2) 0.1522(2) 0.0512(2) 0.0501(8) Uani 1 1 d . . .
H17A H 0.5545 0.1440 0.0151 0.060 Uiso 1 1 calc R . .
H17B H 0.5037 0.1014 0.0684 0.060 Uiso 1 1 calc R . .
C18 C 0.5637(3) 0.1999(3) 0.1087(3) 0.0747(13) Uani 1 1 d . . .
H18A H 0.5692 0.1710 0.1523 0.090 Uiso 1 1 calc R . .
H18B H 0.6198 0.2137 0.0991 0.090 Uiso 1 1 calc R . .
C19 C 0.5142(4) 0.2689(3) 0.1131(3) 0.096(2) Uani 1 1 d . . .
H19A H 0.5502 0.3149 0.1190 0.115 Uiso 1 1 calc R . .
H19B H 0.4830 0.2654 0.1524 0.115 Uiso 1 1 calc R . .
C20 C 0.4565(3) 0.2737(2) 0.0482(3) 0.0652(11) Uani 1 1 d . . .
H20A H 0.4030 0.2965 0.0560 0.078 Uiso 1 1 calc R . .
H20B H 0.4804 0.3056 0.0144 0.078 Uiso 1 1 calc R . .
C21 C 0.4583(3) 0.2000(3) -0.1480(2) 0.0637(11) Uani 1 1 d . . .
H21A H 0.4931 0.2319 -0.1136 0.076 Uiso 1 1 calc R . .
H21B H 0.4137 0.2325 -0.1724 0.076 Uiso 1 1 calc R . .
C22 C 0.5092(4) 0.1663(3) -0.1970(3) 0.0855(16) Uani 1 1 d . . .
H22A H 0.4763 0.1604 -0.2430 0.103 Uiso 1 1 calc R . .
H22B H 0.5582 0.1988 -0.2009 0.103 Uiso 1 1 calc R . .
C23 C 0.5342(3) 0.0916(3) -0.1674(3) 0.0814(15) Uani 1 1 d . . .
H23A H 0.5847 0.0964 -0.1333 0.098 Uiso 1 1 calc R . .
H23B H 0.5454 0.0551 -0.2035 0.098 Uiso 1 1 calc R . .
C24 C 0.4631(2) 0.0649(2) -0.1343(2) 0.0574(9) Uani 1 1 d . . .
H24A H 0.4243 0.0339 -0.1664 0.069 Uiso 1 1 calc R . .
H24B H 0.4826 0.0335 -0.0933 0.069 Uiso 1 1 calc R . .
C25 C 0.1228(3) 0.0132(2) 0.1159(2) 0.0594(10) Uani 1 1 d . . .
H25A H 0.0689 0.0172 0.0859 0.071 Uiso 1 1 calc R . .
H25B H 0.1345 0.0629 0.1397 0.071 Uiso 1 1 calc R . .
C26 C 0.1203(3) -0.0496(3) 0.1663(2) 0.0732(13) Uani 1 1 d . . .
H26A H 0.0625 -0.0651 0.1689 0.088 Uiso 1 1 calc R . .
H26B H 0.1467 -0.0332 0.2124 0.088 Uiso 1 1 calc R . .
C27 C 0.1675(3) -0.1141(3) 0.1403(3) 0.0793(14) Uani 1 1 d . . .
H27A H 0.1948 -0.1461 0.1785 0.095 Uiso 1 1 calc R . .
H27B H 0.1307 -0.1470 0.1082 0.095 Uiso 1 1 calc R . .
C28 C 0.2297(2) -0.0744(2) 0.1047(2) 0.0543(9) Uani 1 1 d . . .
H28A H 0.2796 -0.0611 0.1373 0.065 Uiso 1 1 calc R . .
H28B H 0.2463 -0.1073 0.0681 0.065 Uiso 1 1 calc R . .
C29 C 0.1035(2) -0.0962(2) -0.0651(2) 0.0529(9) Uani 1 1 d . . .
H29A H 0.0625 -0.0741 -0.1017 0.063 Uiso 1 1 calc R . .
H29B H 0.0823 -0.0905 -0.0208 0.063 Uiso 1 1 calc R . .
C30 C 0.1192(3) -0.1787(3) -0.0793(3) 0.0687(12) Uani 1 1 d . . .
H30A H 0.1329 -0.2081 -0.0362 0.082 Uiso 1 1 calc R . .
H30B H 0.0705 -0.2024 -0.1072 0.082 Uiso 1 1 calc R . .
C31 C 0.1907(3) -0.1760(3) -0.1175(3) 0.0868(18) Uani 1 1 d . . .
H31A H 0.2253 -0.2226 -0.1081 0.104 Uiso 1 1 calc R . .
H31B H 0.1714 -0.1731 -0.1673 0.104 Uiso 1 1 calc R . .
C32 C 0.2379(2) -0.1079(2) -0.0945(2) 0.0528(9) Uani 1 1 d . . .
H32A H 0.2868 -0.1219 -0.0610 0.063 Uiso 1 1 calc R . .
H32B H 0.2573 -0.0815 -0.1337 0.063 Uiso 1 1 calc R . .
C33 C 0.1828(5) -0.4724(4) -0.1196(4) 0.108(2) Uiso 1 1 d . . .
H33A H 0.1771 -0.4802 -0.0708 0.130 Uiso 1 1 calc R . .
H33B H 0.1343 -0.4955 -0.1483 0.130 Uiso 1 1 calc R . .
C34 C 0.2585(7) -0.5062(7) -0.1349(7) 0.179(4) Uiso 1 1 d . . .
H34A H 0.2756 -0.5490 -0.1029 0.214 Uiso 1 1 calc R . .
H34B H 0.2505 -0.5266 -0.1822 0.214 Uiso 1 1 calc R . .
C35 C 0.3203(5) -0.4475(5) -0.1278(4) 0.121(2) Uiso 1 1 d . . .
H35A H 0.3521 -0.4482 -0.0811 0.145 Uiso 1 1 calc R . .
H35B H 0.3591 -0.4549 -0.1614 0.145 Uiso 1 1 calc R . .
C36 C 0.2777(5) -0.3781(5) -0.1398(5) 0.123(2) Uiso 1 1 d . . .
H36A H 0.2842 -0.3588 -0.1859 0.148 Uiso 1 1 calc R . .
H36B H 0.3016 -0.3395 -0.1057 0.148 Uiso 1 1 calc R . .
C37 C 0.3229(12) -0.4992(11) 0.1214(10) 0.257(8) Uiso 1 1 d . . .
H37A H 0.2901 -0.5235 0.0810 0.308 Uiso 1 1 calc R . .
H37B H 0.2928 -0.5045 0.1613 0.308 Uiso 1 1 calc R . .
C38 C 0.4082(12) -0.5337(12) 0.1359(11) 0.269(8) Uiso 1 1 d . . .
H38A H 0.4372 -0.5171 0.1810 0.323 Uiso 1 1 calc R . .
H38B H 0.4060 -0.5905 0.1343 0.323 Uiso 1 1 calc R . .
C39 C 0.4416(11) -0.5074(10) 0.0888(9) 0.228(7) Uiso 1 1 d . . .
H39A H 0.4187 -0.5315 0.0447 0.274 Uiso 1 1 calc R . .
H39B H 0.5022 -0.5163 0.0972 0.274 Uiso 1 1 calc R . .
C40 C 0.4240(10) -0.4285(10) 0.0880(8) 0.222(6) Uiso 1 1 d . . .
H40A H 0.4234 -0.4065 0.0417 0.266 Uiso 1 1 calc R . .
H40B H 0.4647 -0.4002 0.1209 0.266 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.0297(3) 0.0339(3) 0.0513(4) 0.0038(3) 0.0082(3) 0.0042(2)
Mg1 0.0291(5) 0.0325(5) 0.0439(6) 0.0025(4) 0.0090(4) 0.0032(4)
O1 0.0317(10) 0.0336(10) 0.0441(11) -0.0005(8) 0.0074(8) 0.0035(8)
C1 0.0402(15) 0.0379(15) 0.0504(18) -0.0055(13) 0.0116(13) 0.0050(12)
Cl2 0.0292(3) 0.0397(4) 0.0558(5) 0.0070(3) 0.0105(3) 0.0039(3)
Mg2 0.0284(5) 0.0340(5) 0.0464(6) 0.0028(4) 0.0088(4) 0.0025(4)
O2 0.0314(10) 0.0368(10) 0.0408(11) 0.0031(8) 0.0074(8) 0.0036(8)
C2 0.0405(16) 0.0453(17) 0.0478(18) -0.0036(14) 0.0115(13) 0.0051(13)
Cl3 0.0360(4) 0.0371(4) 0.0765(6) 0.0143(4) 0.0127(4) 0.0035(3)
Mg3 0.0303(5) 0.0343(5) 0.0505(6) 0.0057(4) 0.0089(4) 0.0048(4)
O3 0.0362(11) 0.0528(14) 0.0545(14) 0.0151(11) 0.0091(10) 0.0070(10)
C3 0.074(3) 0.056(2) 0.0455(19) -0.0112(16) 0.0095(18) 0.0110(19)
Cl4 0.1286(13) 0.1269(13) 0.0509(7) 0.0027(7) 0.0109(7) 0.0020(10)
Mg4 0.0508(7) 0.0489(7) 0.0539(7) 0.0062(5) 0.0062(5) 0.0051(5)
O4 0.0432(12) 0.0357(11) 0.0665(16) -0.0004(10) 0.0180(11) 0.0063(9)
C4 0.100(4) 0.074(3) 0.046(2) -0.006(2) -0.001(2) 0.020(3)
Cl5 0.0510(6) 0.0944(9) 0.1036(10) 0.0005(7) -0.0008(6) -0.0038(6)
O5 0.0348(10) 0.0348(11) 0.0553(13) -0.0025(9) 0.0049(9) 0.0010(8)
C5 0.0385(15) 0.0456(17) 0.0431(17) 0.0046(13) 0.0127(13) 0.0049(13)
Cl6 0.0860(8) 0.0791(8) 0.0879(9) 0.0166(6) 0.0318(7) -0.0091(6)
O6 0.0354(10) 0.0430(12) 0.0542(13) 0.0104(10) 0.0148(10) 0.0056(9)
C6 0.0438(17) 0.0504(19) 0.0487(18) 0.0001(15) 0.0078(14) 0.0004(14)
O7 0.0312(10) 0.0369(11) 0.0594(14) -0.0035(10) 0.0121(9) 0.0007(8)
C7 0.068(2) 0.066(2) 0.045(2) -0.0050(17) 0.0082(18) 0.000(2)
O8 0.0370(11) 0.0444(12) 0.0507(13) 0.0056(10) 0.0144(9) 0.0059(9)
C8 0.083(3) 0.092(4) 0.052(2) -0.005(2) 0.000(2) -0.027(3)
O9 0.079(2) 0.069(2) 0.119(3) 0.012(2) 0.007(2) 0.0265(18)
C9 0.059(2) 0.087(3) 0.074(3) 0.037(2) 0.017(2) 0.003(2)
C10 0.079(3) 0.150(6) 0.070(3) 0.048(3) 0.017(3) 0.031(4)
C11 0.060(3) 0.122(5) 0.071(3) 0.019(3) -0.016(2) 0.002(3)
C12 0.0354(17) 0.096(3) 0.074(3) 0.030(2) 0.0055(17) 0.0146(19)
C13 0.0427(17) 0.055(2) 0.062(2) -0.0032(17) 0.0151(16) 0.0079(15)
C14 0.068(3) 0.076(3) 0.090(3) -0.030(3) 0.022(2) 0.000(2)
C15 0.061(3) 0.051(2) 0.138(5) -0.029(3) 0.025(3) 0.003(2)
C16 0.078(3) 0.0347(19) 0.136(5) -0.008(2) 0.044(3) 0.0018(19)
C17 0.0329(15) 0.0472(18) 0.069(2) -0.0033(16) 0.0031(15) 0.0057(13)
C18 0.063(3) 0.079(3) 0.075(3) -0.018(2) -0.013(2) 0.013(2)
C19 0.081(3) 0.083(3) 0.112(4) -0.050(3) -0.022(3) 0.010(3)
C20 0.060(2) 0.0386(18) 0.094(3) -0.0137(19) 0.000(2) -0.0009(16)
C21 0.062(2) 0.064(2) 0.071(3) 0.016(2) 0.031(2) -0.0032(19)
C22 0.098(4) 0.088(4) 0.083(3) 0.005(3) 0.057(3) -0.009(3)
C23 0.065(3) 0.102(4) 0.086(3) 0.005(3) 0.041(2) 0.023(3)
C24 0.053(2) 0.053(2) 0.070(2) 0.0035(18) 0.0242(18) 0.0127(16)
C25 0.059(2) 0.061(2) 0.065(2) 0.0095(19) 0.0338(19) 0.0129(18)
C26 0.077(3) 0.087(3) 0.061(3) 0.020(2) 0.028(2) 0.010(2)
C27 0.084(3) 0.072(3) 0.088(3) 0.034(3) 0.033(3) 0.008(2)
C28 0.0480(19) 0.051(2) 0.064(2) 0.0210(17) 0.0105(16) 0.0130(15)
C29 0.0335(15) 0.052(2) 0.075(2) -0.0005(18) 0.0140(16) -0.0055(14)
C30 0.056(2) 0.060(2) 0.093(3) -0.017(2) 0.022(2) -0.0204(19)
C31 0.066(3) 0.071(3) 0.132(5) -0.054(3) 0.043(3) -0.021(2)
C32 0.0450(18) 0.0424(18) 0.076(3) -0.0124(17) 0.0247(17) 0.0015(14)

_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 2.4917(11) . ?
Cl1 Mg2 2.4967(12) . ?
Mg1 O7 2.074(2) . ?
Mg1 O1 2.084(2) . ?
Mg1 O6 2.085(2) . ?
Mg1 O2 2.095(2) . ?
Mg1 Cl2 2.5142(12) . ?
O1 C1 1.417(4) . ?
O1 Mg3 2.076(2) . ?
O1 Mg2 2.098(2) . ?
C1 C2 1.512(5) . ?
Cl2 Mg3 2.5042(13) . ?
Mg2 O5 2.067(2) . ?
Mg2 O2 2.074(2) . ?
Mg2 O8 2.080(2) . ?
Mg2 Cl3 2.5202(13) . ?
O2 C5 1.422(4) . ?
O2 Mg3 2.074(2) . ?
C2 C3 1.516(5) . ?
Cl3 Mg3 2.4951(13) . ?
Mg3 O4 2.072(2) . ?
Mg3 O3 2.088(3) . ?
O3 C9 1.433(5) . ?
O3 C12 1.452(4) . ?
C3 C4 1.512(6) . ?
Cl4 Mg4 2.2768(19) . ?
Mg4 O9 2.020(4) . ?
Mg4 Cl6 2.2900(18) . ?
Mg4 Cl5 2.2944(18) . ?
O4 C16 1.447(5) . ?
O4 C13 1.458(4) . ?
O5 C20 1.443(4) . ?
O5 C17 1.456(4) . ?
C5 C6 1.515(5) . ?
O6 C25 1.445(4) . ?
O6 C28 1.463(4) . ?
C6 C7 1.526(5) . ?
O7 C32 1.448(4) . ?
O7 C29 1.451(4) . ?
C7 C8 1.531(6) . ?
O8 C24 1.456(4) . ?
O8 C21 1.460(4) . ?
O9 C37 1.316(18) . ?
O9 C40 1.516(15) . ?
C9 C10 1.463(7) . ?
O10 C36 1.469(10) . ?
O10 C33 1.505(9) . ?
C10 C11 1.477(8) . ?
C11 C12 1.483(7) . ?
C13 C14 1.499(6) . ?
C14 C15 1.507(8) . ?
C15 C16 1.485(6) . ?
C17 C18 1.509(6) . ?
C18 C19 1.456(7) . ?
C19 C20 1.478(7) . ?
C21 C22 1.483(6) . ?
C22 C23 1.460(8) . ?
C23 C24 1.484(6) . ?
C25 C26 1.483(6) . ?
C26 C27 1.493(7) . ?
C27 C28 1.484(6) . ?
C29 C30 1.493(6) . ?
C30 C31 1.477(6) . ?
C31 C32 1.450(5) . ?
C33 C34 1.437(12) . ?
C34 C35 1.428(13) . ?
C35 C36 1.395(11) . ?
C37 C38 1.50(2) . ?
C38 C39 1.23(2) . ?
C39 C40 1.401(18) . ?

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 Mg2 72.07(4) . . ?
O7 Mg1 O1 171.01(10) . . ?
O7 Mg1 O6 87.70(10) . . ?
O1 Mg1 O6 100.99(10) . . ?
O7 Mg1 O2 100.46(10) . . ?
O1 Mg1 O2 70.98(9) . . ?
O6 Mg1 O2 171.40(10) . . ?
O7 Mg1 Cl1 91.75(7) . . ?
O1 Mg1 Cl1 84.99(6) . . ?
O6 Mg1 Cl1 96.82(7) . . ?
O2 Mg1 Cl1 85.72(6) . . ?
O7 Mg1 Cl2 97.08(7) . . ?
O1 Mg1 Cl2 85.08(7) . . ?
O6 Mg1 Cl2 91.50(7) . . ?
O2 Mg1 Cl2 84.86(7) . . ?
Cl1 Mg1 Cl2 168.10(5) . . ?
C1 O1 Mg3 123.45(18) . . ?
C1 O1 Mg1 126.58(19) . . ?
Mg3 O1 Mg1 89.69(9) . . ?
C1 O1 Mg2 127.04(18) . . ?
Mg3 O1 Mg2 89.33(9) . . ?
Mg1 O1 Mg2 89.13(9) . . ?
O1 C1 C2 113.5(3) . . ?
Mg3 Cl2 Mg1 71.54(4) . . ?
O5 Mg2 O2 171.91(10) . . ?
O5 Mg2 O8 89.62(10) . . ?
O2 Mg2 O8 97.95(10) . . ?
O5 Mg2 O1 101.39(10) . . ?
O2 Mg2 O1 71.10(9) . . ?
O8 Mg2 O1 168.95(10) . . ?
O5 Mg2 Cl1 96.42(7) . . ?
O2 Mg2 Cl1 86.01(7) . . ?
O8 Mg2 Cl1 93.39(7) . . ?
O1 Mg2 Cl1 84.58(7) . . ?
O5 Mg2 Cl3 92.01(7) . . ?
O2 Mg2 Cl3 84.44(7) . . ?
O8 Mg2 Cl3 95.70(8) . . ?
O1 Mg2 Cl3 84.90(7) . . ?
Cl1 Mg2 Cl3 167.63(5) . . ?
C5 O2 Mg3 128.01(18) . . ?
C5 O2 Mg2 122.24(18) . . ?
Mg3 O2 Mg2 90.04(9) . . ?
C5 O2 Mg1 126.17(19) . . ?
Mg3 O2 Mg1 89.46(9) . . ?
Mg2 O2 Mg1 89.48(9) . . ?
C1 C2 C3 114.1(3) . . ?
Mg3 Cl3 Mg2 71.61(4) . . ?
O4 Mg3 O2 169.15(11) . . ?
O4 Mg3 O1 97.62(10) . . ?
O2 Mg3 O1 71.54(9) . . ?
O4 Mg3 O3 88.14(11) . . ?
O2 Mg3 O3 102.71(10) . . ?
O1 Mg3 O3 174.19(11) . . ?
O4 Mg3 Cl3 94.79(8) . . ?
O2 Mg3 Cl3 85.10(7) . . ?
O1 Mg3 Cl3 86.00(7) . . ?
O3 Mg3 Cl3 92.78(8) . . ?
O4 Mg3 Cl2 93.30(8) . . ?
O2 Mg3 Cl2 85.54(7) . . ?
O1 Mg3 Cl2 85.50(7) . . ?
O3 Mg3 Cl2 94.97(8) . . ?
Cl3 Mg3 Cl2 168.97(5) . . ?
C9 O3 C12 108.5(3) . . ?
C9 O3 Mg3 127.8(2) . . ?
C12 O3 Mg3 123.2(2) . . ?
C4 C3 C2 112.6(3) . . ?
O9 Mg4 Cl4 104.05(14) . . ?
O9 Mg4 Cl6 100.17(14) . . ?
Cl4 Mg4 Cl6 115.67(8) . . ?
O9 Mg4 Cl5 104.29(14) . . ?
Cl4 Mg4 Cl5 116.56(8) . . ?
Cl6 Mg4 Cl5 113.34(8) . . ?
C16 O4 C13 108.7(3) . . ?
C16 O4 Mg3 124.0(2) . . ?
C13 O4 Mg3 126.6(2) . . ?
C20 O5 C17 107.9(3) . . ?
C20 O5 Mg2 128.0(2) . . ?
C17 O5 Mg2 124.01(19) . . ?
O2 C5 C6 113.2(3) . . ?
C25 O6 C28 107.8(3) . . ?
C25 O6 Mg1 128.8(2) . . ?
C28 O6 Mg1 123.1(2) . . ?
C5 C6 C7 113.3(3) . . ?
C32 O7 C29 108.7(3) . . ?
C32 O7 Mg1 126.84(19) . . ?
C29 O7 Mg1 124.3(2) . . ?
C6 C7 C8 111.5(4) . . ?
C24 O8 C21 108.4(3) . . ?
C24 O8 Mg2 128.8(2) . . ?
C21 O8 Mg2 121.9(2) . . ?
C37 O9 C40 103.7(11) . . ?
C37 O9 Mg4 130.8(9) . . ?
C40 O9 Mg4 125.5(7) . . ?
O3 C9 C10 107.9(4) . . ?
C36 O10 C33 103.0(6) . . ?
C9 C10 C11 106.7(4) . . ?
C10 C11 C12 105.3(4) . . ?
O3 C12 C11 105.4(4) . . ?
O4 C13 C14 105.5(3) . . ?
C13 C14 C15 102.6(4) . . ?
C16 C15 C14 104.0(4) . . ?
O4 C16 C15 106.6(4) . . ?
O5 C17 C18 105.9(3) . . ?
C19 C18 C17 106.6(4) . . ?
C18 C19 C20 106.6(4) . . ?
O5 C20 C19 105.4(4) . . ?
O8 C21 C22 105.9(4) . . ?
C23 C22 C21 103.9(4) . . ?
C22 C23 C24 105.3(4) . . ?
O8 C24 C23 105.0(3) . . ?
O6 C25 C26 107.4(3) . . ?
C25 C26 C27 104.9(4) . . ?
C28 C27 C26 103.5(4) . . ?
O6 C28 C27 104.9(3) . . ?
O7 C29 C30 105.5(3) . . ?
C31 C30 C29 103.6(4) . . ?
C32 C31 C30 106.8(4) . . ?
O7 C32 C31 106.8(3) . . ?
C34 C33 O10 105.6(8) . . ?
C35 C34 C33 107.5(9) . . ?
C36 C35 C34 106.0(8) . . ?
C35 C36 O10 110.9(7) . . ?
O9 C37 C38 102.8(15) . . ?
C39 C38 C37 101.8(19) . . ?
C38 C39 C40 105.0(18) . . ?
C39 C40 O9 102.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.33
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.550
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.100


_database_code_depnum_ccdc_archive 'CCDC 961485'