# 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.
#
#  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_al_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H48 Al Cl7 Mg2 O6'
_chemical_formula_weight         756.37

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

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                   12.9088(10)
_cell_length_b                   12.2522(10)
_cell_length_c                   23.790(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.379(4)
_cell_angle_gamma                90.00
_cell_volume                     3762.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6644
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32569
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.1042
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         27.60
_reflns_number_total             8555
_reflns_number_gt                5225
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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^)+(0.1000P)^2^+0.2597P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8555
_refine_ls_number_parameters     499
_refine_ls_number_restraints     525
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.1226
_refine_ls_wR_factor_ref         0.3362
_refine_ls_wR_factor_gt          0.3168
_refine_ls_goodness_of_fit_ref   1.549
_refine_ls_restrained_S_all      1.516
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.24710(14) 0.12521(14) 0.52981(7) 0.0579(5) Uani 1 1 d D A 1
Mg2 Mg 0.24716(15) 0.27459(14) 0.42229(7) 0.0614(5) Uani 1 1 d D A 1
Al1 Al 0.25438(15) 0.70581(17) 0.24797(8) 0.0734(5) Uani 1 1 d . B 1
Cl1 Cl 0.26086(13) 0.33223(11) 0.52340(6) 0.0716(4) Uani 1 1 d . A 1
Cl2 Cl 0.36807(12) 0.12670(12) 0.44956(6) 0.0728(4) Uani 1 1 d . A 1
Cl3 Cl 0.10705(12) 0.15018(13) 0.45788(6) 0.0724(4) Uani 1 1 d . A 1
Cl4 Cl 0.23928(16) 0.75352(19) 0.33313(7) 0.1004(6) Uani 1 1 d . B 1
Cl5 Cl 0.1085(2) 0.7006(3) 0.20944(12) 0.1536(13) Uani 1 1 d . B 1
Cl6 Cl 0.3471(3) 0.8175(4) 0.20483(14) 0.1862(18) Uani 1 1 d . B 1
Cl7 Cl 0.3270(4) 0.5521(3) 0.24548(17) 0.199(2) Uani 1 1 d . B 1
O3 O 0.3652(3) 0.1204(3) 0.58973(16) 0.0664(10) Uani 1 1 d . A 1
O5 O 0.2469(3) 0.2119(3) 0.34008(16) 0.0727(10) Uani 1 1 d . A 1
O1A O 0.244(2) -0.0459(7) 0.5264(11) 0.064(4) Uani 0.57(3) 1 d PDU A 1
C1A C 0.2909(19) -0.1230(14) 0.5651(9) 0.093(5) Uani 0.57(3) 1 d PDU A 1
H1A3 H 0.3660 -0.1299 0.5575 0.112 Uiso 0.57(3) 1 calc PR A 1
H1A4 H 0.2821 -0.0977 0.6043 0.112 Uiso 0.57(3) 1 calc PR A 1
C2A C 0.241(2) -0.2249(13) 0.5572(9) 0.106(5) Uani 0.57(3) 1 d PDU A 1
H2A1 H 0.1909 -0.2377 0.5878 0.127 Uiso 0.57(3) 1 calc PR A 1
H2A2 H 0.2929 -0.2845 0.5580 0.127 Uiso 0.57(3) 1 calc PR A 1
C3A C 0.187(2) -0.2233(13) 0.5021(9) 0.104(5) Uani 0.57(3) 1 d PDU A 1
H3A1 H 0.1122 -0.2409 0.5066 0.125 Uiso 0.57(3) 1 calc PR A 1
H3A2 H 0.2177 -0.2767 0.4759 0.125 Uiso 0.57(3) 1 calc PR A 1
C4A C 0.200(2) -0.1063(14) 0.4799(8) 0.090(5) Uani 0.57(3) 1 d PDU A 1
H4A1 H 0.2471 -0.1052 0.4472 0.108 Uiso 0.57(3) 1 calc PR A 1
H4A2 H 0.1325 -0.0750 0.4684 0.108 Uiso 0.57(3) 1 calc PR A 1
O1B O 0.235(3) -0.0459(9) 0.5311(17) 0.075(6) Uani 0.43(3) 1 d PDU A 2
C1B C 0.317(2) -0.116(2) 0.5517(14) 0.098(7) Uani 0.43(3) 1 d PDU A 2
H1B1 H 0.3837 -0.0947 0.5341 0.117 Uiso 0.43(3) 1 calc PR A 2
H1B2 H 0.3245 -0.1075 0.5929 0.117 Uiso 0.43(3) 1 calc PR A 2
C2B C 0.292(3) -0.2264(17) 0.5379(15) 0.115(6) Uani 0.43(3) 1 d PDU A 2
H2B1 H 0.2539 -0.2616 0.5688 0.138 Uiso 0.43(3) 1 calc PR A 2
H2B2 H 0.3561 -0.2690 0.5305 0.138 Uiso 0.43(3) 1 calc PR A 2
C3B C 0.228(3) -0.2180(18) 0.4870(11) 0.111(6) Uani 0.43(3) 1 d PDU A 2
H3B1 H 0.1762 -0.2777 0.4857 0.133 Uiso 0.43(3) 1 calc PR A 2
H3B2 H 0.2710 -0.2219 0.4528 0.133 Uiso 0.43(3) 1 calc PR A 2
C4B C 0.174(3) -0.107(2) 0.4912(14) 0.094(7) Uani 0.43(3) 1 d PDU A 2
H4B1 H 0.1726 -0.0695 0.4542 0.113 Uiso 0.43(3) 1 calc PR A 2
H4B2 H 0.1018 -0.1150 0.5045 0.113 Uiso 0.43(3) 1 calc PR A 2
O2A O 0.1423(11) 0.1318(10) 0.5948(6) 0.062(3) Uani 0.76(3) 1 d PDU A 1
C5A C 0.0939(12) 0.2269(9) 0.6195(6) 0.090(3) Uani 0.76(3) 1 d PDU A 1
H5A1 H 0.1450 0.2865 0.6243 0.108 Uiso 0.76(3) 1 calc PR A 1
H5A2 H 0.0364 0.2534 0.5954 0.108 Uiso 0.76(3) 1 calc PR A 1
C6A C 0.0555(11) 0.1916(10) 0.6733(5) 0.100(3) Uani 0.76(3) 1 d PDU A 1
H6A1 H 0.1098 0.2003 0.7026 0.120 Uiso 0.76(3) 1 calc PR A 1
H6A2 H -0.0053 0.2359 0.6842 0.120 Uiso 0.76(3) 1 calc PR A 1
C7A C 0.0288(16) 0.0868(12) 0.6684(8) 0.127(5) Uani 0.76(3) 1 d PDU A 1
H7A1 H -0.0473 0.0803 0.6645 0.153 Uiso 0.76(3) 1 calc PR A 1
H7A2 H 0.0508 0.0460 0.7024 0.153 Uiso 0.76(3) 1 calc PR A 1
C8A C 0.0851(14) 0.0361(11) 0.6129(8) 0.103(5) Uani 0.76(3) 1 d PDU A 1
H8A1 H 0.1318 -0.0253 0.6226 0.124 Uiso 0.76(3) 1 calc PR A 1
H8A2 H 0.0341 0.0120 0.5842 0.124 Uiso 0.76(3) 1 calc PR A 1
O2B O 0.132(4) 0.119(4) 0.589(2) 0.079(8) Uani 0.24(3) 1 d PDU A 2
C5B C 0.061(3) 0.208(3) 0.6003(15) 0.087(7) Uani 0.24(3) 1 d PDU A 2
H5B1 H 0.0095 0.2143 0.5695 0.104 Uiso 0.24(3) 1 calc PR A 2
H5B2 H 0.0994 0.2778 0.6034 0.104 Uiso 0.24(3) 1 calc PR A 2
C6B C 0.010(4) 0.182(2) 0.6531(18) 0.103(7) Uani 0.24(3) 1 d PDU A 2
H6B1 H 0.0541 0.2034 0.6856 0.123 Uiso 0.24(3) 1 calc PR A 2
H6B2 H -0.0574 0.2196 0.6558 0.123 Uiso 0.24(3) 1 calc PR A 2
C7B C -0.002(3) 0.073(3) 0.6506(15) 0.094(7) Uani 0.24(3) 1 d PDU A 2
H7B1 H -0.0563 0.0520 0.6231 0.112 Uiso 0.24(3) 1 calc PR A 2
H7B2 H -0.0193 0.0420 0.6878 0.112 Uiso 0.24(3) 1 calc PR A 2
C8B C 0.113(3) 0.032(3) 0.6299(14) 0.078(7) Uani 0.24(3) 1 d PDU A 2
H8B1 H 0.1648 0.0318 0.6609 0.094 Uiso 0.24(3) 1 calc PR A 2
H8B2 H 0.1111 -0.0411 0.6119 0.094 Uiso 0.24(3) 1 calc PR A 2
C9 C 0.3611(7) 0.1755(8) 0.6423(3) 0.102(2) Uani 1 1 d . . .
H9A H 0.3068 0.1432 0.6663 0.122 Uiso 1 1 calc R A 1
H9B H 0.3450 0.2538 0.6365 0.122 Uiso 1 1 calc R A 1
C10 C 0.4664(6) 0.1628(7) 0.6698(4) 0.097(2) Uani 1 1 d . A .
H10A H 0.5042 0.2330 0.6702 0.116 Uiso 1 1 calc R . .
H10B H 0.4596 0.1362 0.7089 0.116 Uiso 1 1 calc R . .
C11 C 0.5193(7) 0.0834(9) 0.6355(4) 0.113(3) Uani 1 1 d . . .
H11A H 0.5038 0.0080 0.6477 0.136 Uiso 1 1 calc R A .
H11B H 0.5952 0.0949 0.6363 0.136 Uiso 1 1 calc R . .
C12 C 0.4747(6) 0.1063(8) 0.5782(3) 0.100(2) Uani 1 1 d . A .
H12A H 0.5049 0.1733 0.5619 0.120 Uiso 1 1 calc R C 1
H12B H 0.4865 0.0444 0.5523 0.120 Uiso 1 1 calc R C 1
O4 O 0.3611(4) 0.3876(4) 0.40242(19) 0.0821(12) Uani 1 1 d . . .
C13 C 0.4705(6) 0.3734(8) 0.4152(5) 0.113(3) Uani 1 1 d . A .
H13A H 0.5009 0.3165 0.3908 0.136 Uiso 1 1 calc R . .
H13B H 0.4804 0.3516 0.4549 0.136 Uiso 1 1 calc R . .
C14 C 0.5189(9) 0.4790(10) 0.4046(6) 0.148(5) Uani 1 1 d . . .
H14A H 0.5693 0.4955 0.4350 0.177 Uiso 1 1 calc R A .
H14B H 0.5568 0.4765 0.3686 0.177 Uiso 1 1 calc R . .
C15 C 0.4498(11) 0.5538(12) 0.4025(8) 0.194(8) Uani 1 1 d . A .
H15A H 0.4546 0.5931 0.3662 0.233 Uiso 1 1 calc R . .
H15B H 0.4621 0.6071 0.4331 0.233 Uiso 1 1 calc R . .
C16 C 0.3421(8) 0.5045(7) 0.4084(5) 0.122(3) Uani 1 1 d . A .
H16A H 0.3122 0.5215 0.4456 0.146 Uiso 1 1 calc R . .
H16B H 0.2948 0.5314 0.3786 0.146 Uiso 1 1 calc R . .
C17 C 0.1868(8) 0.1169(8) 0.3253(4) 0.109(3) Uani 1 1 d . . .
H17A H 0.2003 0.0570 0.3523 0.131 Uiso 1 1 calc R A 1
H17B H 0.1119 0.1342 0.3257 0.131 Uiso 1 1 calc R A 1
C18 C 0.2180(10) 0.0856(10) 0.2699(5) 0.139(4) Uani 1 1 d . A .
H18A H 0.1689 0.1146 0.2414 0.167 Uiso 1 1 calc R . .
H18B H 0.2201 0.0051 0.2665 0.167 Uiso 1 1 calc R . .
C19 C 0.3196(8) 0.1310(9) 0.2618(4) 0.115(3) Uani 1 1 d . . .
H19A H 0.3256 0.1621 0.2235 0.138 Uiso 1 1 calc R A .
H19B H 0.3733 0.0740 0.2666 0.138 Uiso 1 1 calc R . .
C20 C 0.3326(8) 0.2159(8) 0.3038(3) 0.109(3) Uani 1 1 d . A .
H20A H 0.3976 0.2040 0.3253 0.131 Uiso 1 1 calc R D 1
H20B H 0.3365 0.2883 0.2854 0.131 Uiso 1 1 calc R D 1
O6A O 0.1317(9) 0.3847(12) 0.3995(5) 0.074(3) Uani 0.73(3) 1 d PDU A 1
C21A C 0.0551(13) 0.4293(19) 0.4399(6) 0.107(5) Uani 0.73(3) 1 d PDU A 1
H21A H 0.0855 0.4887 0.4629 0.128 Uiso 0.73(3) 1 calc PR A 1
H21B H 0.0283 0.3716 0.4650 0.128 Uiso 0.73(3) 1 calc PR A 1
C22A C -0.0284(14) 0.4718(17) 0.4014(7) 0.137(5) Uani 0.73(3) 1 d PDU A 1
H22A H -0.0843 0.4169 0.3975 0.165 Uiso 0.73(3) 1 calc PR A 1
H22B H -0.0586 0.5393 0.4171 0.165 Uiso 0.73(3) 1 calc PR A 1
C23A C 0.0160(14) 0.4940(17) 0.3476(6) 0.118(5) Uani 0.73(3) 1 d PDU A 1
H23A H 0.0413 0.5702 0.3458 0.141 Uiso 0.73(3) 1 calc PR A 1
H23B H -0.0359 0.4828 0.3173 0.141 Uiso 0.73(3) 1 calc PR A 1
C24A C 0.1017(12) 0.4177(15) 0.3416(6) 0.099(4) Uani 0.73(3) 1 d PDU A 1
H24A H 0.1606 0.4532 0.3224 0.119 Uiso 0.73(3) 1 calc PR A 1
H24B H 0.0799 0.3533 0.3193 0.119 Uiso 0.73(3) 1 calc PR A 1
O6B O 0.143(3) 0.394(3) 0.3946(19) 0.095(8) Uani 0.27(3) 1 d PDU A 2
C21B C 0.076(4) 0.452(5) 0.4355(17) 0.105(8) Uani 0.27(3) 1 d PDU A 2
H21C H 0.0951 0.5306 0.4382 0.126 Uiso 0.27(3) 1 calc PR A 2
H21D H 0.0801 0.4190 0.4733 0.126 Uiso 0.27(3) 1 calc PR A 2
C22B C -0.030(3) 0.438(5) 0.4094(18) 0.125(8) Uani 0.27(3) 1 d PDU A 2
H22C H -0.0618 0.3696 0.4232 0.150 Uiso 0.27(3) 1 calc PR A 2
H22D H -0.0750 0.4998 0.4193 0.150 Uiso 0.27(3) 1 calc PR A 2
C23B C -0.016(3) 0.433(5) 0.3494(16) 0.128(8) Uani 0.27(3) 1 d PDU A 2
H23C H -0.0130 0.5070 0.3331 0.153 Uiso 0.27(3) 1 calc PR A 2
H23D H -0.0727 0.3916 0.3313 0.153 Uiso 0.27(3) 1 calc PR A 2
C24B C 0.083(3) 0.377(4) 0.3420(15) 0.108(8) Uani 0.27(3) 1 d PDU A 2
H24C H 0.1203 0.4073 0.3095 0.130 Uiso 0.27(3) 1 calc PR A 2
H24D H 0.0711 0.2979 0.3353 0.130 Uiso 0.27(3) 1 calc PR A 2

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
Mg1 0.0719(11) 0.0527(9) 0.0490(9) 0.0011(7) 0.0038(8) 0.0038(7)
Mg2 0.0750(12) 0.0543(10) 0.0550(9) 0.0055(7) 0.0041(8) 0.0034(8)
Al1 0.0786(12) 0.0792(12) 0.0625(10) -0.0101(8) 0.0029(8) 0.0057(8)
Cl1 0.1000(11) 0.0541(7) 0.0608(8) -0.0005(5) 0.0066(7) 0.0004(6)
Cl2 0.0807(10) 0.0738(9) 0.0641(8) 0.0076(6) 0.0137(7) 0.0196(7)
Cl3 0.0718(9) 0.0762(9) 0.0690(8) 0.0113(6) -0.0056(7) -0.0076(7)
Cl4 0.1121(14) 0.1222(15) 0.0668(10) -0.0216(9) 0.0029(9) 0.0059(11)
Cl5 0.0997(16) 0.246(4) 0.1148(19) -0.067(2) -0.0205(14) 0.0149(18)
Cl6 0.213(4) 0.233(4) 0.113(2) 0.004(2) 0.036(2) -0.102(3)
Cl7 0.296(5) 0.148(3) 0.155(3) -0.017(2) 0.016(3) 0.119(3)
O3 0.072(2) 0.068(2) 0.059(2) -0.0015(16) -0.0026(17) 0.0114(17)
O5 0.084(3) 0.075(3) 0.059(2) 0.0042(18) 0.0010(19) 0.002(2)
O1A 0.092(8) 0.054(5) 0.047(6) 0.003(4) 0.009(5) 0.019(5)
C1A 0.117(12) 0.066(7) 0.096(10) 0.022(6) -0.009(9) 0.013(7)
C2A 0.145(14) 0.065(6) 0.107(10) 0.029(6) 0.003(9) -0.010(8)
C3A 0.138(13) 0.059(6) 0.115(11) 0.006(6) 0.000(9) -0.002(7)
C4A 0.144(14) 0.063(7) 0.063(7) -0.001(5) 0.010(8) -0.011(7)
O1B 0.101(11) 0.058(7) 0.065(12) 0.006(7) 0.004(10) -0.006(7)
C1B 0.095(11) 0.081(9) 0.118(14) 0.020(9) -0.002(10) -0.012(8)
C2B 0.127(15) 0.070(7) 0.147(15) 0.015(10) -0.004(11) 0.007(9)
C3B 0.178(16) 0.059(8) 0.095(12) -0.005(7) 0.016(10) -0.018(9)
C4B 0.118(13) 0.079(9) 0.084(14) 0.009(9) -0.007(11) -0.010(8)
O2A 0.071(4) 0.062(4) 0.055(4) 0.001(4) 0.009(3) 0.005(4)
C5A 0.099(8) 0.072(5) 0.098(7) -0.012(5) 0.018(6) 0.003(5)
C6A 0.078(7) 0.132(7) 0.089(7) -0.036(6) 0.021(5) -0.014(6)
C7A 0.148(11) 0.117(8) 0.118(10) 0.004(7) 0.060(9) -0.002(7)
C8A 0.106(9) 0.085(6) 0.120(10) -0.008(6) 0.038(8) -0.016(6)
O2B 0.099(15) 0.073(13) 0.064(13) -0.013(9) 0.012(11) -0.001(11)
C5B 0.095(17) 0.092(13) 0.073(14) -0.014(11) 0.002(12) 0.008(11)
C6B 0.115(16) 0.095(11) 0.099(15) -0.026(13) 0.032(12) -0.002(12)
C7B 0.114(15) 0.090(11) 0.078(15) -0.039(11) 0.030(13) -0.006(12)
C8B 0.102(14) 0.080(11) 0.053(12) -0.019(9) 0.014(11) -0.013(10)
C9 0.111(6) 0.121(6) 0.073(4) -0.021(4) -0.011(4) 0.018(5)
C10 0.089(5) 0.111(6) 0.090(5) -0.011(4) -0.008(4) -0.004(4)
C11 0.099(5) 0.137(7) 0.104(6) -0.033(5) -0.029(5) 0.016(5)
C12 0.091(5) 0.124(6) 0.085(5) -0.012(4) 0.003(4) 0.026(4)
O4 0.104(3) 0.070(3) 0.073(3) 0.0082(19) 0.005(2) -0.014(2)
C13 0.086(6) 0.110(7) 0.144(8) -0.003(5) 0.010(5) -0.017(4)
C14 0.118(8) 0.119(8) 0.207(13) -0.039(8) 0.043(8) -0.046(7)
C15 0.165(11) 0.131(11) 0.29(2) 0.075(12) -0.079(13) -0.048(9)
C16 0.152(8) 0.079(5) 0.135(7) 0.020(5) -0.024(6) -0.011(5)
C17 0.123(6) 0.122(7) 0.081(5) -0.016(4) 0.005(4) -0.033(5)
C18 0.165(10) 0.124(8) 0.128(8) -0.023(7) -0.005(7) -0.014(7)
C19 0.128(8) 0.143(8) 0.076(5) -0.001(5) 0.022(5) -0.004(6)
C20 0.139(7) 0.113(6) 0.077(5) -0.012(4) 0.029(5) -0.024(5)
O6A 0.083(5) 0.072(5) 0.066(4) 0.015(4) 0.013(3) 0.014(4)
C21A 0.113(9) 0.102(11) 0.105(6) 0.020(6) 0.038(6) 0.030(7)
C22A 0.143(9) 0.118(11) 0.151(10) 0.032(8) 0.026(7) 0.072(8)
C23A 0.132(10) 0.103(10) 0.118(7) 0.027(7) 0.001(7) 0.047(8)
C24A 0.106(7) 0.097(9) 0.094(6) 0.019(6) -0.003(5) 0.025(6)
O6B 0.121(12) 0.078(14) 0.086(14) -0.002(12) -0.008(11) 0.020(13)
C21B 0.128(15) 0.078(15) 0.108(12) 0.015(12) 0.014(12) 0.028(14)
C22B 0.126(12) 0.11(2) 0.136(14) 0.035(16) 0.014(12) 0.012(15)
C23B 0.128(14) 0.130(18) 0.125(12) 0.032(16) -0.011(11) 0.040(14)
C24B 0.128(14) 0.097(17) 0.098(11) 0.025(12) -0.032(11) 0.043(13)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O2A 2.062(6) . ?
Mg1 O3 2.082(4) . ?
Mg1 O1A 2.098(9) . ?
Mg1 Cl2 2.474(2) . ?
Mg1 Cl3 2.500(2) . ?
Mg1 Cl1 2.547(2) . ?
Mg2 O4 2.077(5) . ?
Mg2 O6A 2.079(6) . ?
Mg2 O5 2.101(4) . ?
Mg2 Cl2 2.475(2) . ?
Mg2 Cl1 2.512(2) . ?
Mg2 Cl3 2.516(2) . ?
Al1 Cl5 2.090(3) . ?
Al1 Cl6 2.092(4) . ?
Al1 Cl7 2.104(3) . ?
Al1 Cl4 2.119(2) . ?
O3 C9 1.423(8) . ?
O3 C12 1.451(8) . ?
O5 C20 1.410(9) . ?
O5 C17 1.441(9) . ?
O1A C4A 1.444(13) . ?
O1A C1A 1.449(15) . ?
C1A C2A 1.417(16) . ?
C1A H1A3 0.9900 . ?
C1A H1A4 0.9900 . ?
C2A C3A 1.486(17) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.537(18) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
O1B C4B 1.439(15) . ?
O1B C1B 1.444(19) . ?
C1B C2B 1.432(18) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.470(19) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.54(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
O2A C5A 1.449(11) . ?
O2A C8A 1.452(14) . ?
C5A C6A 1.442(14) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A C7A 1.335(15) . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.634(16) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C8A H8A1 0.9900 . ?
C8A H8A2 0.9900 . ?
O2B C5B 1.448(19) . ?
O2B C8B 1.46(2) . ?
C5B C6B 1.46(2) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B C7B 1.35(2) . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
C7B C8B 1.65(2) . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C8B H8B1 0.9900 . ?
C8B H8B2 0.9900 . ?
C9 C10 1.513(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.444(12) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.501(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
O4 C13 1.452(10) . ?
O4 C16 1.460(10) . ?
C13 C14 1.459(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.280(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.433(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.439(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.452(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O6A C24A 1.486(13) . ?
O6A C21A 1.488(11) . ?
C21A C22A 1.503(17) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.432(16) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.455(14) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
O6B C24B 1.49(2) . ?
O6B C21B 1.491(18) . ?
C21B C22B 1.51(2) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.44(2) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.45(2) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?

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
O2A Mg1 O3 88.2(6) . . ?
O2A Mg1 O1A 93.2(10) . . ?
O3 Mg1 O1A 90.7(6) . . ?
O2A Mg1 Cl2 176.7(3) . . ?
O3 Mg1 Cl2 93.75(13) . . ?
O1A Mg1 Cl2 89.4(10) . . ?
O2A Mg1 Cl3 91.9(5) . . ?
O3 Mg1 Cl3 174.58(14) . . ?
O1A Mg1 Cl3 94.7(6) . . ?
Cl2 Mg1 Cl3 85.89(7) . . ?
O2A Mg1 Cl1 93.0(3) . . ?
O3 Mg1 Cl1 91.03(13) . . ?
O1A Mg1 Cl1 173.6(9) . . ?
Cl2 Mg1 Cl1 84.37(7) . . ?
Cl3 Mg1 Cl1 83.54(7) . . ?
O4 Mg2 O6A 90.9(5) . . ?
O4 Mg2 O5 91.64(19) . . ?
O6A Mg2 O5 89.9(4) . . ?
O4 Mg2 Cl2 95.81(16) . . ?
O6A Mg2 Cl2 173.1(5) . . ?
O5 Mg2 Cl2 88.50(13) . . ?
O4 Mg2 Cl1 89.14(15) . . ?
O6A Mg2 Cl1 96.5(4) . . ?
O5 Mg2 Cl1 173.60(15) . . ?
Cl2 Mg2 Cl1 85.10(7) . . ?
O4 Mg2 Cl3 172.82(16) . . ?
O6A Mg2 Cl3 88.0(4) . . ?
O5 Mg2 Cl3 95.45(14) . . ?
Cl2 Mg2 Cl3 85.51(7) . . ?
Cl1 Mg2 Cl3 83.93(7) . . ?
Cl5 Al1 Cl6 108.75(19) . . ?
Cl5 Al1 Cl7 111.1(2) . . ?
Cl6 Al1 Cl7 108.4(2) . . ?
Cl5 Al1 Cl4 109.85(13) . . ?
Cl6 Al1 Cl4 110.20(15) . . ?
Cl7 Al1 Cl4 108.52(15) . . ?
Mg2 Cl1 Mg1 76.87(7) . . ?
Mg1 Cl2 Mg2 78.90(7) . . ?
Mg1 Cl3 Mg2 77.66(7) . . ?
C9 O3 C12 105.3(5) . . ?
C9 O3 Mg1 123.9(4) . . ?
C12 O3 Mg1 125.7(4) . . ?
C20 O5 C17 107.6(6) . . ?
C20 O5 Mg2 124.1(4) . . ?
C17 O5 Mg2 121.4(4) . . ?
C4A O1A C1A 108.2(9) . . ?
C4A O1A Mg1 123.3(13) . . ?
C1A O1A Mg1 128.2(13) . . ?
C2A C1A O1A 107.7(11) . . ?
C2A C1A H1A3 110.2 . . ?
O1A C1A H1A3 110.2 . . ?
C2A C1A H1A4 110.2 . . ?
O1A C1A H1A4 110.2 . . ?
H1A3 C1A H1A4 108.5 . . ?
C1A C2A C3A 108.5(11) . . ?
C1A C2A H2A1 110.0 . . ?
C3A C2A H2A1 110.0 . . ?
C1A C2A H2A2 110.0 . . ?
C3A C2A H2A2 110.0 . . ?
H2A1 C2A H2A2 108.4 . . ?
C2A C3A C4A 105.2(11) . . ?
C2A C3A H3A1 110.7 . . ?
C4A C3A H3A1 110.7 . . ?
C2A C3A H3A2 110.7 . . ?
C4A C3A H3A2 110.7 . . ?
H3A1 C3A H3A2 108.8 . . ?
O1A C4A C3A 105.1(12) . . ?
O1A C4A H4A1 110.7 . . ?
C3A C4A H4A1 110.7 . . ?
O1A C4A H4A2 110.7 . . ?
C3A C4A H4A2 110.7 . . ?
H4A1 C4A H4A2 108.8 . . ?
C4B O1B C1B 108.5(14) . . ?
C2B C1B O1B 108.7(13) . . ?
C2B C1B H1B1 109.9 . . ?
O1B C1B H1B1 109.9 . . ?
C2B C1B H1B2 109.9 . . ?
O1B C1B H1B2 109.9 . . ?
H1B1 C1B H1B2 108.3 . . ?
C1B C2B C3B 104.3(14) . . ?
C1B C2B H2B1 110.9 . . ?
C3B C2B H2B1 110.9 . . ?
C1B C2B H2B2 110.9 . . ?
C3B C2B H2B2 110.9 . . ?
H2B1 C2B H2B2 108.9 . . ?
C2B C3B C4B 105.3(13) . . ?
C2B C3B H3B1 110.7 . . ?
C4B C3B H3B1 110.7 . . ?
C2B C3B H3B2 110.7 . . ?
C4B C3B H3B2 110.7 . . ?
H3B1 C3B H3B2 108.8 . . ?
O1B C4B C3B 104.8(14) . . ?
O1B C4B H4B1 110.8 . . ?
C3B C4B H4B1 110.8 . . ?
O1B C4B H4B2 110.8 . . ?
C3B C4B H4B2 110.8 . . ?
H4B1 C4B H4B2 108.9 . . ?
C5A O2A C8A 107.9(7) . . ?
C5A O2A Mg1 128.5(7) . . ?
C8A O2A Mg1 121.9(9) . . ?
C6A C5A O2A 105.8(8) . . ?
C6A C5A H5A1 110.6 . . ?
O2A C5A H5A1 110.6 . . ?
C6A C5A H5A2 110.6 . . ?
O2A C5A H5A2 110.6 . . ?
H5A1 C5A H5A2 108.7 . . ?
C7A C6A C5A 107.4(10) . . ?
C7A C6A H6A1 110.2 . . ?
C5A C6A H6A1 110.2 . . ?
C7A C6A H6A2 110.2 . . ?
C5A C6A H6A2 110.2 . . ?
H6A1 C6A H6A2 108.5 . . ?
C6A C7A C8A 108.7(9) . . ?
C6A C7A H7A1 109.9 . . ?
C8A C7A H7A1 109.9 . . ?
C6A C7A H7A2 109.9 . . ?
C8A C7A H7A2 109.9 . . ?
H7A1 C7A H7A2 108.3 . . ?
O2A C8A C7A 99.4(10) . . ?
O2A C8A H8A1 111.9 . . ?
C7A C8A H8A1 111.9 . . ?
O2A C8A H8A2 111.9 . . ?
C7A C8A H8A2 111.9 . . ?
H8A1 C8A H8A2 109.6 . . ?
C5B O2B C8B 109.1(14) . . ?
O2B C5B C6B 106.2(17) . . ?
O2B C5B H5B1 110.5 . . ?
C6B C5B H5B1 110.5 . . ?
O2B C5B H5B2 110.5 . . ?
C6B C5B H5B2 110.5 . . ?
H5B1 C5B H5B2 108.7 . . ?
C7B C6B C5B 103.3(19) . . ?
C7B C6B H6B1 111.1 . . ?
C5B C6B H6B1 111.1 . . ?
C7B C6B H6B2 111.1 . . ?
C5B C6B H6B2 111.1 . . ?
H6B1 C6B H6B2 109.1 . . ?
C6B C7B C8B 102.2(19) . . ?
C6B C7B H7B1 111.3 . . ?
C8B C7B H7B1 111.3 . . ?
C6B C7B H7B2 111.3 . . ?
C8B C7B H7B2 111.3 . . ?
H7B1 C7B H7B2 109.2 . . ?
O2B C8B C7B 97.3(18) . . ?
O2B C8B H8B1 112.3 . . ?
C7B C8B H8B1 112.3 . . ?
O2B C8B H8B2 112.3 . . ?
C7B C8B H8B2 112.3 . . ?
H8B1 C8B H8B2 109.9 . . ?
O3 C9 C10 107.0(6) . . ?
O3 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O3 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 104.6(6) . . ?
C11 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 102.0(7) . . ?
C10 C11 H11A 111.4 . . ?
C12 C11 H11A 111.4 . . ?
C10 C11 H11B 111.4 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 109.2 . . ?
O3 C12 C11 102.7(6) . . ?
O3 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
O3 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 O4 C16 105.1(6) . . ?
C13 O4 Mg2 124.2(5) . . ?
C16 O4 Mg2 120.8(5) . . ?
O4 C13 C14 106.0(9) . . ?
O4 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
O4 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.7 . . ?
C15 C14 C13 110.0(10) . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 110.4(11) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O4 C16 C15 103.1(9) . . ?
O4 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
O4 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.1 . . ?
C18 C17 O5 106.7(8) . . ?
C18 C17 H17A 110.4 . . ?
O5 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
O5 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 106.4(9) . . ?
C17 C18 H18A 110.4 . . ?
C19 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
C19 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C18 C19 C20 106.6(8) . . ?
C18 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
O5 C20 C19 108.0(7) . . ?
O5 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O5 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C24A O6A C21A 109.2(8) . . ?
C24A O6A Mg2 126.9(9) . . ?
C21A O6A Mg2 123.3(9) . . ?
O6A C21A C22A 102.1(9) . . ?
O6A C21A H21A 111.3 . . ?
C22A C21A H21A 111.3 . . ?
O6A C21A H21B 111.3 . . ?
C22A C21A H21B 111.3 . . ?
H21A C21A H21B 109.2 . . ?
C23A C22A C21A 108.7(11) . . ?
C23A C22A H22A 109.9 . . ?
C21A C22A H22A 109.9 . . ?
C23A C22A H22B 109.9 . . ?
C21A C22A H22B 109.9 . . ?
H22A C22A H22B 108.3 . . ?
C22A C23A C24A 106.0(10) . . ?
C22A C23A H23A 110.5 . . ?
C24A C23A H23A 110.5 . . ?
C22A C23A H23B 110.5 . . ?
C24A C23A H23B 110.5 . . ?
H23A C23A H23B 108.7 . . ?
C23A C24A O6A 106.1(9) . . ?
C23A C24A H24A 110.5 . . ?
O6A C24A H24A 110.5 . . ?
C23A C24A H24B 110.5 . . ?
O6A C24A H24B 110.5 . . ?
H24A C24A H24B 108.7 . . ?
C24B O6B C21B 108.4(15) . . ?
O6B C21B C22B 101.5(19) . . ?
O6B C21B H21C 111.5 . . ?
C22B C21B H21C 111.5 . . ?
O6B C21B H21D 111.5 . . ?
C22B C21B H21D 111.5 . . ?
H21C C21B H21D 109.3 . . ?
C23B C22B C21B 107(2) . . ?
C23B C22B H22C 110.3 . . ?
C21B C22B H22C 110.3 . . ?
C23B C22B H22D 110.3 . . ?
C21B C22B H22D 110.3 . . ?
H22C C22B H22D 108.5 . . ?
C22B C23B C24B 104.8(19) . . ?
C22B C23B H23C 110.8 . . ?
C24B C23B H23C 110.8 . . ?
C22B C23B H23D 110.8 . . ?
C24B C23B H23D 110.8 . . ?
H23C C23B H23D 108.9 . . ?
C23B C24B O6B 106.5(17) . . ?
C23B C24B H24C 110.4 . . ?
O6B C24B H24C 110.4 . . ?
C23B C24B H24D 110.4 . . ?
O6B C24B H24D 110.4 . . ?
H24C C24B H24D 108.6 . . ?

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
O4 Mg2 Cl1 Mg1 -138.01(15) . . . . ?
O6A Mg2 Cl1 Mg1 131.2(5) . . . . ?
O5 Mg2 Cl1 Mg1 -40.9(14) . . . . ?
Cl2 Mg2 Cl1 Mg1 -42.10(7) . . . . ?
Cl3 Mg2 Cl1 Mg1 43.89(7) . . . . ?
O2A Mg1 Cl1 Mg2 -135.9(5) . . . . ?
O3 Mg1 Cl1 Mg2 135.84(13) . . . . ?
O1A Mg1 Cl1 Mg2 30(6) . . . . ?
Cl2 Mg1 Cl1 Mg2 42.18(7) . . . . ?
Cl3 Mg1 Cl1 Mg2 -44.30(7) . . . . ?
O2A Mg1 Cl2 Mg2 -6(10) . . . . ?
O3 Mg1 Cl2 Mg2 -133.22(13) . . . . ?
O1A Mg1 Cl2 Mg2 136.1(6) . . . . ?
Cl3 Mg1 Cl2 Mg2 41.35(7) . . . . ?
Cl1 Mg1 Cl2 Mg2 -42.55(7) . . . . ?
O4 Mg2 Cl2 Mg1 131.87(15) . . . . ?
O6A Mg2 Cl2 Mg1 -60(3) . . . . ?
O5 Mg2 Cl2 Mg1 -136.64(14) . . . . ?
Cl1 Mg2 Cl2 Mg1 43.23(7) . . . . ?
Cl3 Mg2 Cl2 Mg1 -41.05(7) . . . . ?
O2A Mg1 Cl3 Mg2 136.8(4) . . . . ?
O3 Mg1 Cl3 Mg2 45.6(15) . . . . ?
O1A Mg1 Cl3 Mg2 -129.8(10) . . . . ?
Cl2 Mg1 Cl3 Mg2 -40.76(7) . . . . ?
Cl1 Mg1 Cl3 Mg2 44.03(7) . . . . ?
O4 Mg2 Cl3 Mg1 -60.2(13) . . . . ?
O6A Mg2 Cl3 Mg1 -141.5(4) . . . . ?
O5 Mg2 Cl3 Mg1 128.82(13) . . . . ?
Cl2 Mg2 Cl3 Mg1 40.76(7) . . . . ?
Cl1 Mg2 Cl3 Mg1 -44.77(7) . . . . ?
O2A Mg1 O3 C9 -33.9(7) . . . . ?
O1A Mg1 O3 C9 -127.1(11) . . . . ?
Cl2 Mg1 O3 C9 143.5(6) . . . . ?
Cl3 Mg1 O3 C9 57.5(17) . . . . ?
Cl1 Mg1 O3 C9 59.0(6) . . . . ?
O2A Mg1 O3 C12 175.0(7) . . . . ?
O1A Mg1 O3 C12 81.8(11) . . . . ?
Cl2 Mg1 O3 C12 -7.6(6) . . . . ?
Cl3 Mg1 O3 C12 -93.5(16) . . . . ?
Cl1 Mg1 O3 C12 -92.0(6) . . . . ?
O4 Mg2 O5 C20 26.7(6) . . . . ?
O6A Mg2 O5 C20 117.6(7) . . . . ?
Cl2 Mg2 O5 C20 -69.0(6) . . . . ?
Cl1 Mg2 O5 C20 -70.2(16) . . . . ?
Cl3 Mg2 O5 C20 -154.4(6) . . . . ?
O4 Mg2 O5 C17 173.9(6) . . . . ?
O6A Mg2 O5 C17 -95.2(7) . . . . ?
Cl2 Mg2 O5 C17 78.1(6) . . . . ?
Cl1 Mg2 O5 C17 76.9(16) . . . . ?
Cl3 Mg2 O5 C17 -7.3(6) . . . . ?
O2A Mg1 O1A C4A 112(2) . . . . ?
O3 Mg1 O1A C4A -160(2) . . . . ?
Cl2 Mg1 O1A C4A -66(2) . . . . ?
Cl3 Mg1 O1A C4A 19(2) . . . . ?
Cl1 Mg1 O1A C4A -54(7) . . . . ?
O2A Mg1 O1A C1A -74(3) . . . . ?
O3 Mg1 O1A C1A 14(3) . . . . ?
Cl2 Mg1 O1A C1A 108(3) . . . . ?
Cl3 Mg1 O1A C1A -166(3) . . . . ?
Cl1 Mg1 O1A C1A 120(5) . . . . ?
C4A O1A C1A C2A -24(3) . . . . ?
Mg1 O1A C1A C2A 161(2) . . . . ?
O1A C1A C2A C3A 18(3) . . . . ?
C1A C2A C3A C4A -5(3) . . . . ?
C1A O1A C4A C3A 20(3) . . . . ?
Mg1 O1A C4A C3A -164(2) . . . . ?
C2A C3A C4A O1A -9(3) . . . . ?
C4B O1B C1B C2B -16(4) . . . . ?
O1B C1B C2B C3B 28(4) . . . . ?
C1B C2B C3B C4B -28(3) . . . . ?
C1B O1B C4B C3B -2(4) . . . . ?
C2B C3B C4B O1B 19(4) . . . . ?
O3 Mg1 O2A C5A 95.8(15) . . . . ?
O1A Mg1 O2A C5A -173.6(16) . . . . ?
Cl2 Mg1 O2A C5A -32(11) . . . . ?
Cl3 Mg1 O2A C5A -78.8(15) . . . . ?
Cl1 Mg1 O2A C5A 4.8(16) . . . . ?
O3 Mg1 O2A C8A -101.0(17) . . . . ?
O1A Mg1 O2A C8A -10.4(18) . . . . ?
Cl2 Mg1 O2A C8A 131(9) . . . . ?
Cl3 Mg1 O2A C8A 84.5(17) . . . . ?
Cl1 Mg1 O2A C8A 168.1(17) . . . . ?
C8A O2A C5A C6A 33.1(18) . . . . ?
Mg1 O2A C5A C6A -161.8(13) . . . . ?
O2A C5A C6A C7A -31.9(17) . . . . ?
C5A C6A C7A C8A 18(2) . . . . ?
C5A O2A C8A C7A -21(2) . . . . ?
Mg1 O2A C8A C7A 173.2(14) . . . . ?
C6A C7A C8A O2A 1(2) . . . . ?
C8B O2B C5B C6B 9(6) . . . . ?
O2B C5B C6B C7B -37(5) . . . . ?
C5B C6B C7B C8B 47(3) . . . . ?
C5B O2B C8B C7B 17(6) . . . . ?
C6B C7B C8B O2B -40(4) . . . . ?
C12 O3 C9 C10 -17.2(9) . . . . ?
Mg1 O3 C9 C10 -173.1(5) . . . . ?
O3 C9 C10 C11 -10.2(10) . . . . ?
C9 C10 C11 C12 32.1(10) . . . . ?
C9 O3 C12 C11 37.1(8) . . . . ?
Mg1 O3 C12 C11 -167.5(5) . . . . ?
C10 C11 C12 O3 -43.1(9) . . . . ?
O6A Mg2 O4 C13 171.1(7) . . . . ?
O5 Mg2 O4 C13 -99.1(6) . . . . ?
Cl2 Mg2 O4 C13 -10.4(6) . . . . ?
Cl1 Mg2 O4 C13 74.6(6) . . . . ?
Cl3 Mg2 O4 C13 89.9(14) . . . . ?
O6A Mg2 O4 C16 30.5(7) . . . . ?
O5 Mg2 O4 C16 120.4(6) . . . . ?
Cl2 Mg2 O4 C16 -150.9(6) . . . . ?
Cl1 Mg2 O4 C16 -65.9(6) . . . . ?
Cl3 Mg2 O4 C16 -50.6(15) . . . . ?
C16 O4 C13 C14 -23.4(11) . . . . ?
Mg2 O4 C13 C14 -168.9(7) . . . . ?
O4 C13 C14 C15 16.9(18) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C13 O4 C16 C15 20.9(11) . . . . ?
Mg2 O4 C16 C15 167.8(8) . . . . ?
C14 C15 C16 O4 -11.4(18) . . . . ?
C20 O5 C17 C18 -18.2(11) . . . . ?
Mg2 O5 C17 C18 -170.1(7) . . . . ?
O5 C17 C18 C19 22.3(13) . . . . ?
C17 C18 C19 C20 -18.1(14) . . . . ?
C17 O5 C20 C19 6.9(10) . . . . ?
Mg2 O5 C20 C19 157.8(6) . . . . ?
C18 C19 C20 O5 6.9(12) . . . . ?
O4 Mg2 O6A C24A 73.9(17) . . . . ?
O5 Mg2 O6A C24A -17.7(17) . . . . ?
Cl2 Mg2 O6A C24A -94(3) . . . . ?
Cl1 Mg2 O6A C24A 163.2(16) . . . . ?
Cl3 Mg2 O6A C24A -113.2(17) . . . . ?
O4 Mg2 O6A C21A -116.1(13) . . . . ?
O5 Mg2 O6A C21A 152.2(13) . . . . ?
Cl2 Mg2 O6A C21A 76(4) . . . . ?
Cl1 Mg2 O6A C21A -26.9(13) . . . . ?
Cl3 Mg2 O6A C21A 56.8(13) . . . . ?
C24A O6A C21A C22A 9.4(18) . . . . ?
Mg2 O6A C21A C22A -162.1(16) . . . . ?
O6A C21A C22A C23A -24(2) . . . . ?
C21A C22A C23A C24A 29(2) . . . . ?
C22A C23A C24A O6A -22.4(18) . . . . ?
C21A O6A C24A C23A 7.6(17) . . . . ?
Mg2 O6A C24A C23A 178.7(13) . . . . ?
C24B O6B C21B C22B 16(5) . . . . ?
O6B C21B C22B C23B -31(5) . . . . ?
C21B C22B C23B C24B 35(5) . . . . ?
C22B C23B C24B O6B -24(5) . . . . ?
C21B O6B C24B C23B 5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.60
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.113

_vrf_PLAT241_I                   
;
PROBLEM: Check High Ueq as Compared to Neighbors for C15
RESPONSE: C15 is a disordered carbon in a THF ligand.
;
_database_code_depnum_ccdc_archive 'CCDC 963637'
#######################################################################
#
#                 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_ltb8_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H63 Al Cl4 Mg2 O6'
_chemical_formula_weight         881.32

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.7192(12)
_cell_length_b                   14.7431(14)
_cell_length_c                   15.6936(16)
_cell_angle_alpha                101.118(3)
_cell_angle_beta                 105.884(3)
_cell_angle_gamma                109.517(3)
_cell_volume                     2334.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.87

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_T_max  0.9410
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35258
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.97
_reflns_number_total             9799
_reflns_number_gt                8428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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^)+(0.1000P)^2^+0.0002P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9799
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2052
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_restrained_S_all      1.375
_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
Al1 Al 0.29233(7) 0.32635(5) 0.64168(5) 0.04116(19) Uani 1 1 d . . .
Mg1 Mg 0.99079(7) 0.22448(5) 0.14503(5) 0.0378(2) Uani 1 1 d . . .
Mg2 Mg 0.79513(7) 0.23626(5) -0.03394(5) 0.0366(2) Uani 1 1 d . . .
Cl1 Cl 0.74841(6) 0.18262(4) 0.10008(4) 0.04246(17) Uani 1 1 d . . .
Cl2 Cl 1.00053(5) 0.37320(4) 0.08702(4) 0.04042(17) Uani 1 1 d . . .
Cl3 Cl 0.92100(6) 0.12575(4) -0.02399(4) 0.04272(17) Uani 1 1 d . . .
Cl4 Cl 0.32174(7) 0.31284(5) 0.78352(4) 0.0577(2) Uani 1 1 d . . .
O1 O 0.61852(17) 0.12518(12) -0.12923(12) 0.0465(4) Uani 1 1 d . . .
O2 O 0.70420(16) 0.33637(12) -0.03213(11) 0.0403(4) Uani 1 1 d . . .
O3 O 0.84834(17) 0.26838(12) -0.14535(11) 0.0439(4) Uani 1 1 d . . .
O4 O 0.96923(17) 0.10390(12) 0.19595(11) 0.0451(4) Uani 1 1 d . . .
O5 O 1.18397(16) 0.24133(12) 0.16532(12) 0.0423(4) Uani 1 1 d . . .
O6 O 1.04747(17) 0.31979(13) 0.27887(11) 0.0453(4) Uani 1 1 d . . .
C1 C 0.5689(4) 0.0198(2) -0.1358(3) 0.0830(11) Uani 1 1 d . . .
H1A H 0.5350 0.0096 -0.0855 0.100 Uiso 1 1 calc R . .
H1B H 0.6385 -0.0051 -0.1300 0.100 Uiso 1 1 calc R . .
C2 C 0.4641(4) -0.0345(2) -0.2275(3) 0.0862(12) Uani 1 1 d . . .
H2A H 0.3855 -0.0805 -0.2209 0.103 Uiso 1 1 calc R . .
H2B H 0.4915 -0.0755 -0.2688 0.103 Uiso 1 1 calc R . .
C3 C 0.4350(4) 0.0442(3) -0.2686(3) 0.0869(11) Uani 1 1 d . . .
H3A H 0.4617 0.0463 -0.3231 0.104 Uiso 1 1 calc R . .
H3B H 0.3410 0.0289 -0.2885 0.104 Uiso 1 1 calc R . .
C4 C 0.5133(3) 0.1428(2) -0.1910(2) 0.0714(9) Uani 1 1 d . . .
C5 C 0.7178(4) 0.4111(2) -0.0805(2) 0.0664(9) Uani 1 1 d . . .
H5A H 0.6688 0.3777 -0.1484 0.080 Uiso 1 1 calc R . .
H5B H 0.8106 0.4483 -0.0704 0.080 Uiso 1 1 calc R . .
C6 C 0.6649(3) 0.4835(2) -0.0424(2) 0.0563(7) Uani 1 1 d . . .
H6A H 0.5997 0.4900 -0.0935 0.068 Uiso 1 1 calc R . .
H6B H 0.7357 0.5514 -0.0063 0.068 Uiso 1 1 calc R . .
C7 C 0.6025(4) 0.4360(2) 0.0206(2) 0.0645(8) Uani 1 1 d . . .
H7A H 0.6153 0.4886 0.0764 0.077 Uiso 1 1 calc R . .
H7B H 0.5082 0.3944 -0.0133 0.077 Uiso 1 1 calc R . .
C8 C 0.6718(4) 0.3724(3) 0.0466(2) 0.0701(9) Uani 1 1 d . . .
H8A H 0.7517 0.4126 0.1026 0.084 Uiso 1 1 calc R . .
H8B H 0.6156 0.3146 0.0603 0.084 Uiso 1 1 calc R . .
C9 C 0.9730(3) 0.3478(2) -0.1332(2) 0.0701(9) Uani 1 1 d . . .
H9A H 0.9775 0.4157 -0.1051 0.084 Uiso 1 1 calc R . .
H9B H 1.0464 0.3388 -0.0920 0.084 Uiso 1 1 calc R . .
C10 C 0.9787(4) 0.3375(3) -0.2260(3) 0.0827(11) Uani 1 1 d . . .
H10A H 1.0700 0.3641 -0.2225 0.099 Uiso 1 1 calc R . .
H10B H 0.9334 0.3742 -0.2582 0.099 Uiso 1 1 calc R . .
C11 C 0.9126(3) 0.2284(3) -0.2740(2) 0.0662(8) Uani 1 1 d . . .
H11A H 0.9750 0.1963 -0.2641 0.079 Uiso 1 1 calc R . .
H11B H 0.8700 0.2143 -0.3418 0.079 Uiso 1 1 calc R . .
C12 C 0.8115(3) 0.1886(2) -0.23079(18) 0.0582(7) Uani 1 1 d . . .
H12A H 0.7234 0.1737 -0.2738 0.070 Uiso 1 1 calc R . .
H12B H 0.8119 0.1259 -0.2172 0.070 Uiso 1 1 calc R . .
C13 C 0.8812(3) -0.0008(2) 0.1424(2) 0.0597(7) Uani 1 1 d . . .
H13A H 0.9044 -0.0247 0.0888 0.072 Uiso 1 1 calc R . .
H13B H 0.7903 -0.0077 0.1186 0.072 Uiso 1 1 calc R . .
C14 C 0.8969(4) -0.0600(3) 0.2086(3) 0.1024(15) Uani 1 1 d . . .
H14A H 0.8207 -0.0801 0.2277 0.123 Uiso 1 1 calc R . .
H14B H 0.9046 -0.1221 0.1786 0.123 Uiso 1 1 calc R . .
C15 C 1.0141(6) 0.0046(3) 0.2891(3) 0.1030(16) Uani 1 1 d . . .
H15A H 1.0897 -0.0073 0.2819 0.124 Uiso 1 1 calc R . .
H15B H 1.0042 -0.0087 0.3467 0.124 Uiso 1 1 calc R . .
C16 C 1.0322(4) 0.1120(2) 0.2932(2) 0.0672(8) Uani 1 1 d . . .
H16A H 0.9899 0.1372 0.3331 0.081 Uiso 1 1 calc R . .
H16B H 1.1256 0.1580 0.3176 0.081 Uiso 1 1 calc R . .
C17 C 1.2180(3) 0.1548(2) 0.1468(2) 0.0526(6) Uani 1 1 d . . .
H17A H 1.1399 0.0934 0.1045 0.063 Uiso 1 1 calc R . .
H17B H 1.2539 0.1417 0.2057 0.063 Uiso 1 1 calc R . .
C18 C 1.3189(3) 0.1805(2) 0.1016(2) 0.0529(6) Uani 1 1 d . . .
H18A H 1.2953 0.1246 0.0447 0.063 Uiso 1 1 calc R . .
H18B H 1.4061 0.1945 0.1454 0.063 Uiso 1 1 calc R . .
C19 C 1.3156(3) 0.2750(2) 0.0775(2) 0.0624(7) Uani 1 1 d . . .
H19A H 1.4014 0.3191 0.0788 0.075 Uiso 1 1 calc R . .
H19B H 1.2488 0.2573 0.0154 0.075 Uiso 1 1 calc R . .
C20 C 1.2815(3) 0.32516(19) 0.1536(2) 0.0521(6) Uani 1 1 d . . .
H20A H 1.3588 0.3619 0.2120 0.062 Uiso 1 1 calc R . .
H20B H 1.2456 0.3734 0.1352 0.062 Uiso 1 1 calc R . .
C21 C 0.9646(3) 0.3691(2) 0.30196(19) 0.0564(7) Uani 1 1 d . . .
H21A H 0.9056 0.3281 0.3279 0.068 Uiso 1 1 calc R . .
H21B H 0.9115 0.3778 0.2457 0.068 Uiso 1 1 calc R . .
C22 C 1.0556(4) 0.4698(3) 0.3728(2) 0.0713(9) Uani 1 1 d . . .
H22A H 1.0517 0.4711 0.4352 0.086 Uiso 1 1 calc R . .
H22B H 1.0344 0.5249 0.3552 0.086 Uiso 1 1 calc R . .
C23 C 1.1903(4) 0.4807(3) 0.3719(3) 0.0901(11) Uani 1 1 d . . .
H23A H 1.2111 0.5134 0.3253 0.108 Uiso 1 1 calc R . .
H23B H 1.2589 0.5211 0.4341 0.108 Uiso 1 1 calc R . .
C24 C 1.1777(3) 0.3776(3) 0.3468(2) 0.0766(10) Uani 1 1 d . . .
H24A H 1.1898 0.3537 0.4020 0.092 Uiso 1 1 calc R . .
H24B H 1.2428 0.3716 0.3196 0.092 Uiso 1 1 calc R . .
C25 C 0.3871(3) 0.2555(2) 0.58582(18) 0.0472(6) Uani 1 1 d . . .
H25 H 0.3433 0.2899 0.6123 0.057 Uiso 1 1 calc R . .
C26 C 0.5248(3) 0.2916(2) 0.6194(2) 0.0605(7) Uani 1 1 d . . .
H26 H 0.5744 0.3528 0.6700 0.073 Uiso 1 1 calc R . .
C27 C 0.5903(3) 0.2423(3) 0.5821(3) 0.0734(9) Uani 1 1 d . . .
H27 H 0.6827 0.2708 0.6050 0.088 Uiso 1 1 calc R . .
C28 C 0.5202(4) 0.1517(3) 0.5118(3) 0.0830(11) Uani 1 1 d . . .
H28 H 0.5643 0.1157 0.4878 0.100 Uiso 1 1 calc R . .
C29 C 0.3875(4) 0.1129(3) 0.4758(3) 0.0837(11) Uani 1 1 d . . .
C30 C 0.3217(3) 0.1667(2) 0.5117(2) 0.0644(8) Uani 1 1 d . . .
H30 H 0.2297 0.1408 0.4839 0.077 Uiso 1 1 calc R . .
C31 C 0.0981(2) 0.25858(18) 0.56855(15) 0.0390(5) Uani 1 1 d . . .
H31 H 0.1889 0.2892 0.6035 0.047 Uiso 1 1 calc R . .
C32 C 0.0258(3) 0.15440(19) 0.54130(18) 0.0462(5) Uani 1 1 d . . .
H32 H 0.0687 0.1127 0.5589 0.055 Uiso 1 1 calc R . .
C33 C -0.1071(3) 0.1092(2) 0.48921(19) 0.0535(6) Uani 1 1 d . . .
H33 H -0.1531 0.0377 0.4716 0.064 Uiso 1 1 calc R . .
C34 C -0.1731(3) 0.1684(2) 0.46280(18) 0.0546(7) Uani 1 1 d . . .
H34 H -0.2636 0.1375 0.4266 0.066 Uiso 1 1 calc R . .
C35 C -0.1065(3) 0.2714(2) 0.48938(18) 0.0523(6) Uani 1 1 d . . .
H35 H -0.1508 0.3127 0.4731 0.063 Uiso 1 1 calc R . .
C36 C 0.0277(3) 0.31541(19) 0.54086(17) 0.0467(5) Uani 1 1 d . . .
H36 H 0.0731 0.3868 0.5578 0.056 Uiso 1 1 calc R . .
C37 C 0.3597(2) 0.47402(18) 0.65333(16) 0.0426(5) Uani 1 1 d . . .
H37 H 0.3345 0.4052 0.6516 0.051 Uiso 1 1 calc R . .
C38 C 0.4351(3) 0.51560(19) 0.60353(18) 0.0486(6) Uani 1 1 d . . .
H38 H 0.4638 0.4739 0.5685 0.058 Uiso 1 1 calc R . .
C39 C 0.4696(3) 0.6155(2) 0.60341(18) 0.0513(6) Uani 1 1 d . . .
H39 H 0.5201 0.6408 0.5683 0.062 Uiso 1 1 calc R . .
C40 C 0.4298(3) 0.6780(2) 0.65478(19) 0.0525(6) Uani 1 1 d . . .
H40 H 0.4518 0.7460 0.6543 0.063 Uiso 1 1 calc R . .
C41 C 0.3579(3) 0.6409(2) 0.7068(2) 0.0542(6) Uani 1 1 d . . .
H41 H 0.3319 0.6838 0.7431 0.065 Uiso 1 1 calc R . .
C42 C 0.3237(3) 0.5402(2) 0.70564(19) 0.0509(6) Uani 1 1 d . . .
H42 H 0.2742 0.5159 0.7416 0.061 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
Al1 0.0373(4) 0.0433(4) 0.0425(4) 0.0172(3) 0.0116(3) 0.0164(3)
Mg1 0.0390(4) 0.0372(4) 0.0392(4) 0.0156(3) 0.0116(3) 0.0181(3)
Mg2 0.0378(4) 0.0362(4) 0.0378(4) 0.0149(3) 0.0115(3) 0.0174(3)
Cl1 0.0405(3) 0.0469(3) 0.0458(3) 0.0228(3) 0.0164(3) 0.0197(3)
Cl2 0.0402(3) 0.0361(3) 0.0438(3) 0.0162(2) 0.0107(2) 0.0159(2)
Cl3 0.0496(4) 0.0413(3) 0.0408(3) 0.0138(2) 0.0132(3) 0.0248(3)
Cl4 0.0606(4) 0.0616(4) 0.0440(3) 0.0242(3) 0.0104(3) 0.0197(3)
O1 0.0432(10) 0.0393(9) 0.0475(9) 0.0134(7) 0.0042(8) 0.0161(8)
O2 0.0443(9) 0.0414(8) 0.0429(8) 0.0192(7) 0.0163(7) 0.0232(7)
O3 0.0490(10) 0.0455(9) 0.0430(8) 0.0169(7) 0.0195(8) 0.0223(8)
O4 0.0493(10) 0.0425(9) 0.0437(8) 0.0210(7) 0.0125(8) 0.0183(8)
O5 0.0413(9) 0.0377(8) 0.0516(9) 0.0179(7) 0.0156(8) 0.0193(7)
O6 0.0441(10) 0.0471(9) 0.0415(8) 0.0099(7) 0.0089(7) 0.0226(8)
C1 0.083(2) 0.0413(15) 0.083(2) 0.0223(15) -0.0089(19) 0.0062(16)
C2 0.098(3) 0.0489(17) 0.0669(19) 0.0106(15) -0.0013(19) 0.0070(18)
C3 0.071(2) 0.066(2) 0.079(2) 0.0055(17) -0.0147(19) 0.0189(18)
C4 0.0500(18) 0.0595(18) 0.076(2) 0.0080(15) -0.0112(15) 0.0241(15)
C5 0.096(2) 0.0610(17) 0.084(2) 0.0470(16) 0.057(2) 0.0485(18)
C6 0.0560(17) 0.0480(14) 0.0753(18) 0.0279(13) 0.0249(14) 0.0279(13)
C7 0.086(2) 0.0619(17) 0.0711(18) 0.0274(15) 0.0407(18) 0.0474(17)
C8 0.105(3) 0.091(2) 0.0669(18) 0.0450(17) 0.0508(19) 0.075(2)
C9 0.071(2) 0.0638(18) 0.0661(18) 0.0148(15) 0.0396(17) 0.0074(16)
C10 0.092(3) 0.086(2) 0.084(2) 0.034(2) 0.053(2) 0.031(2)
C11 0.079(2) 0.082(2) 0.0541(16) 0.0250(15) 0.0325(16) 0.0435(19)
C12 0.075(2) 0.0565(16) 0.0399(12) 0.0127(12) 0.0186(13) 0.0264(15)
C13 0.0577(18) 0.0427(14) 0.0694(17) 0.0245(13) 0.0131(15) 0.0141(13)
C14 0.093(3) 0.068(2) 0.116(3) 0.061(2) 0.000(3) 0.011(2)
C15 0.153(4) 0.062(2) 0.068(2) 0.0327(18) 0.002(2) 0.038(3)
C16 0.100(3) 0.0624(17) 0.0487(15) 0.0306(14) 0.0226(16) 0.0414(18)
C17 0.0607(17) 0.0470(14) 0.0673(16) 0.0262(13) 0.0272(14) 0.0344(13)
C18 0.0514(16) 0.0515(15) 0.0581(15) 0.0140(12) 0.0177(13) 0.0275(13)
C19 0.0654(19) 0.0726(19) 0.0724(18) 0.0385(16) 0.0369(16) 0.0373(16)
C20 0.0448(14) 0.0453(13) 0.0741(17) 0.0282(13) 0.0247(13) 0.0203(12)
C21 0.0597(17) 0.0695(18) 0.0483(14) 0.0161(13) 0.0206(13) 0.0368(15)
C22 0.097(3) 0.0677(19) 0.0540(16) 0.0158(14) 0.0183(17) 0.0487(19)
C23 0.079(3) 0.065(2) 0.087(2) 0.0026(19) 0.003(2) 0.0172(19)
C24 0.0518(18) 0.092(2) 0.0604(18) -0.0063(17) 0.0023(15) 0.0302(18)
C25 0.0464(14) 0.0519(14) 0.0560(14) 0.0280(12) 0.0211(12) 0.0272(12)
C26 0.0514(17) 0.0706(18) 0.0703(18) 0.0364(16) 0.0216(14) 0.0304(15)
C27 0.0569(19) 0.097(3) 0.096(2) 0.057(2) 0.0355(19) 0.0465(19)
C28 0.093(3) 0.084(2) 0.121(3) 0.051(2) 0.069(3) 0.060(2)
C29 0.087(3) 0.073(2) 0.109(3) 0.026(2) 0.060(2) 0.037(2)
C30 0.0546(18) 0.0649(18) 0.0736(19) 0.0141(15) 0.0317(16) 0.0219(15)
C31 0.0344(12) 0.0465(12) 0.0375(11) 0.0148(10) 0.0130(9) 0.0172(10)
C32 0.0461(14) 0.0474(13) 0.0486(13) 0.0176(11) 0.0197(11) 0.0199(11)
C33 0.0513(16) 0.0470(14) 0.0505(14) 0.0070(11) 0.0202(13) 0.0097(12)
C34 0.0401(14) 0.0707(18) 0.0436(13) 0.0095(12) 0.0107(11) 0.0199(13)
C35 0.0450(15) 0.0657(17) 0.0481(13) 0.0177(12) 0.0112(12) 0.0297(13)
C36 0.0463(14) 0.0470(13) 0.0444(12) 0.0149(11) 0.0133(11) 0.0186(11)
C37 0.0380(13) 0.0409(12) 0.0430(12) 0.0141(10) 0.0081(10) 0.0140(10)
C38 0.0541(15) 0.0453(13) 0.0455(13) 0.0138(11) 0.0160(12) 0.0213(12)
C39 0.0527(16) 0.0495(14) 0.0499(13) 0.0193(11) 0.0181(12) 0.0174(12)
C40 0.0518(16) 0.0432(13) 0.0543(14) 0.0163(11) 0.0074(12) 0.0188(12)
C41 0.0459(15) 0.0502(14) 0.0608(15) 0.0088(12) 0.0148(13) 0.0216(12)
C42 0.0418(14) 0.0527(14) 0.0537(14) 0.0146(12) 0.0176(12) 0.0151(12)

_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 C37 2.004(3) . ?
Al1 C25 2.012(3) . ?
Al1 C31 2.026(3) . ?
Al1 Cl4 2.2160(9) . ?
Mg1 O4 2.0546(17) . ?
Mg1 O6 2.0741(18) . ?
Mg1 O5 2.1184(18) . ?
Mg1 Cl2 2.5116(9) . ?
Mg1 Cl3 2.5202(9) . ?
Mg1 Cl1 2.5516(10) . ?
Mg2 O1 2.0733(18) . ?
Mg2 O2 2.0895(16) . ?
Mg2 O3 2.0949(17) . ?
Mg2 Cl2 2.4995(9) . ?
Mg2 Cl1 2.5162(9) . ?
Mg2 Cl3 2.5362(9) . ?
O1 C1 1.436(3) . ?
O1 C4 1.479(3) . ?
O2 C5 1.445(3) . ?
O2 C8 1.446(3) . ?
O3 C12 1.450(3) . ?
O3 C9 1.469(3) . ?
O4 C13 1.454(3) . ?
O4 C16 1.464(3) . ?
O5 C20 1.458(3) . ?
O5 C17 1.460(3) . ?
O6 C24 1.443(4) . ?
O6 C21 1.472(3) . ?
C1 C2 1.467(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.521(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.501(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.510(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.523(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.477(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.457(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.462(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.528(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.492(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.449(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.519(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.522(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.500(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.494(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.537(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.441(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.382(4) . ?
C25 C26 1.420(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(3) . ?
C31 C36 1.406(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.403(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.400(4) . ?
C37 C38 1.404(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C37 Al1 C25 112.63(10) . . ?
C37 Al1 C31 109.92(10) . . ?
C25 Al1 C31 111.59(11) . . ?
C37 Al1 Cl4 108.08(8) . . ?
C25 Al1 Cl4 107.57(8) . . ?
C31 Al1 Cl4 106.79(7) . . ?
O4 Mg1 O6 89.60(7) . . ?
O4 Mg1 O5 87.31(7) . . ?
O6 Mg1 O5 91.86(7) . . ?
O4 Mg1 Cl2 174.81(6) . . ?
O6 Mg1 Cl2 88.21(5) . . ?
O5 Mg1 Cl2 97.47(5) . . ?
O4 Mg1 Cl3 96.91(6) . . ?
O6 Mg1 Cl3 173.39(6) . . ?
O5 Mg1 Cl3 89.55(5) . . ?
Cl2 Mg1 Cl3 85.20(3) . . ?
O4 Mg1 Cl1 90.68(6) . . ?
O6 Mg1 Cl1 96.11(5) . . ?
O5 Mg1 Cl1 171.77(6) . . ?
Cl2 Mg1 Cl1 84.87(3) . . ?
Cl3 Mg1 Cl1 82.77(3) . . ?
O1 Mg2 O2 87.38(7) . . ?
O1 Mg2 O3 89.13(7) . . ?
O2 Mg2 O3 92.28(7) . . ?
O1 Mg2 Cl2 176.42(6) . . ?
O2 Mg2 Cl2 90.17(5) . . ?
O3 Mg2 Cl2 93.59(6) . . ?
O1 Mg2 Cl1 91.76(6) . . ?
O2 Mg2 Cl1 95.59(5) . . ?
O3 Mg2 Cl1 172.11(6) . . ?
Cl2 Mg2 Cl1 85.87(3) . . ?
O1 Mg2 Cl3 97.28(5) . . ?
O2 Mg2 Cl3 175.20(6) . . ?
O3 Mg2 Cl3 88.95(5) . . ?
Cl2 Mg2 Cl3 85.12(3) . . ?
Cl1 Mg2 Cl3 83.16(3) . . ?
Mg2 Cl1 Mg1 77.70(3) . . ?
Mg2 Cl2 Mg1 78.75(3) . . ?
Mg1 Cl3 Mg2 77.91(3) . . ?
C1 O1 C4 107.9(2) . . ?
C1 O1 Mg2 125.56(17) . . ?
C4 O1 Mg2 125.87(16) . . ?
C5 O2 C8 107.25(19) . . ?
C5 O2 Mg2 125.09(15) . . ?
C8 O2 Mg2 122.17(14) . . ?
C12 O3 C9 106.8(2) . . ?
C12 O3 Mg2 121.34(15) . . ?
C9 O3 Mg2 123.54(16) . . ?
C13 O4 C16 110.1(2) . . ?
C13 O4 Mg1 124.88(15) . . ?
C16 O4 Mg1 124.85(16) . . ?
C20 O5 C17 106.62(18) . . ?
C20 O5 Mg1 124.61(14) . . ?
C17 O5 Mg1 122.53(15) . . ?
C24 O6 C21 107.8(2) . . ?
C24 O6 Mg1 127.92(17) . . ?
C21 O6 Mg1 120.12(15) . . ?
O1 C1 C2 106.6(3) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C2 104.8(3) . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C2 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
O1 C4 C3 104.3(2) . . ?
O2 C5 C6 107.8(2) . . ?
O2 C5 H5A 110.1 . . ?
C6 C5 H5A 110.1 . . ?
O2 C5 H5B 110.1 . . ?
C6 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
C5 C6 C7 104.6(2) . . ?
C5 C6 H6A 110.8 . . ?
C7 C6 H6A 110.8 . . ?
C5 C6 H6B 110.8 . . ?
C7 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 103.4(2) . . ?
C8 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
C8 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109.0 . . ?
O2 C8 C7 106.8(2) . . ?
O2 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O2 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C10 C9 O3 106.4(3) . . ?
C10 C9 H9A 110.5 . . ?
O3 C9 H9A 110.5 . . ?
C10 C9 H9B 110.5 . . ?
O3 C9 H9B 110.5 . . ?
H9A C9 H9B 108.6 . . ?
C9 C10 C11 104.0(3) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
C10 C11 C12 105.2(2) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
O3 C12 C11 106.0(2) . . ?
O3 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O3 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C14 105.6(3) . . ?
O4 C13 H13A 110.6 . . ?
C14 C13 H13A 110.6 . . ?
O4 C13 H13B 110.6 . . ?
C14 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
C15 C14 C13 107.3(3) . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14B 110.3 . . ?
C13 C14 H14B 110.3 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C16 105.7(3) . . ?
C14 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
O4 C16 C15 103.7(2) . . ?
O4 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
O4 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
O5 C17 C18 107.5(2) . . ?
O5 C17 H17A 110.2 . . ?
C18 C17 H17A 110.2 . . ?
O5 C17 H17B 110.2 . . ?
C18 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C17 C18 C19 103.4(2) . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C19 C18 H18B 111.1 . . ?
H18A C18 H18B 109.0 . . ?
C20 C19 C18 102.5(2) . . ?
C20 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O5 C20 C19 104.1(2) . . ?
O5 C20 H20A 110.9 . . ?
C19 C20 H20A 110.9 . . ?
O5 C20 H20B 110.9 . . ?
C19 C20 H20B 110.9 . . ?
H20A C20 H20B 109.0 . . ?
O6 C21 C22 105.8(2) . . ?
O6 C21 H21A 110.6 . . ?
C22 C21 H21A 110.6 . . ?
O6 C21 H21B 110.6 . . ?
C22 C21 H21B 110.6 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 104.1(3) . . ?
C21 C22 H22A 110.9 . . ?
C23 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C24 C23 C22 103.4(3) . . ?
C24 C23 H23A 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C24 C23 H23B 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.0 . . ?
C23 C24 O6 105.0(3) . . ?
C23 C24 H24A 110.7 . . ?
O6 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
O6 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C30 C25 C26 114.9(3) . . ?
C30 C25 Al1 121.9(2) . . ?
C26 C25 Al1 123.2(2) . . ?
C30 C25 H25 122.5 . . ?
C26 C25 H25 122.5 . . ?
Al1 C25 H25 0.8 . . ?
C27 C26 C25 123.4(3) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C28 C27 C26 119.1(3) . . ?
C28 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.7(4) . . ?
C25 C30 C29 122.2(3) . . ?
C25 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C32 C31 C36 115.6(2) . . ?
C32 C31 Al1 123.28(18) . . ?
C36 C31 Al1 121.12(18) . . ?
C32 C31 H31 122.2 . . ?
C36 C31 H31 122.2 . . ?
Al1 C31 H31 1.3 . . ?
C33 C32 C31 122.3(2) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 119.3(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 123.0(2) . . ?
C35 C36 H36 118.5 . . ?
C31 C36 H36 118.5 . . ?
C42 C37 C38 115.9(2) . . ?
C42 C37 Al1 121.29(18) . . ?
C38 C37 Al1 122.61(18) . . ?
C42 C37 H37 122.1 . . ?
C38 C37 H37 122.1 . . ?
Al1 C37 H37 4.8 . . ?
C39 C38 C37 122.6(2) . . ?
C39 C38 H38 118.7 . . ?
C37 C38 H38 118.7 . . ?
C40 C39 C38 119.6(2) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 122.3(2) . . ?
C41 C42 H42 118.8 . . ?
C37 C42 H42 118.8 . . ?

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 Mg2 Cl1 Mg1 141.37(5) . . . . ?
O2 Mg2 Cl1 Mg1 -131.10(6) . . . . ?
O3 Mg2 Cl1 Mg1 45.0(5) . . . . ?
Cl2 Mg2 Cl1 Mg1 -41.33(3) . . . . ?
Cl3 Mg2 Cl1 Mg1 44.24(3) . . . . ?
O4 Mg1 Cl1 Mg2 -141.53(6) . . . . ?
O6 Mg1 Cl1 Mg2 128.80(6) . . . . ?
O5 Mg1 Cl1 Mg2 -65.8(4) . . . . ?
Cl2 Mg1 Cl1 Mg2 41.15(3) . . . . ?
Cl3 Mg1 Cl1 Mg2 -44.64(3) . . . . ?
O1 Mg2 Cl2 Mg1 90.6(9) . . . . ?
O2 Mg2 Cl2 Mg1 137.53(5) . . . . ?
O3 Mg2 Cl2 Mg1 -130.18(5) . . . . ?
Cl1 Mg2 Cl2 Mg1 41.93(3) . . . . ?
Cl3 Mg2 Cl2 Mg1 -41.54(3) . . . . ?
O4 Mg1 Cl2 Mg2 -72.4(7) . . . . ?
O6 Mg1 Cl2 Mg2 -137.59(6) . . . . ?
O5 Mg1 Cl2 Mg2 130.77(5) . . . . ?
Cl3 Mg1 Cl2 Mg2 41.86(3) . . . . ?
Cl1 Mg1 Cl2 Mg2 -41.30(3) . . . . ?
O4 Mg1 Cl3 Mg2 133.97(6) . . . . ?
O6 Mg1 Cl3 Mg2 -36.5(5) . . . . ?
O5 Mg1 Cl3 Mg2 -138.80(5) . . . . ?
Cl2 Mg1 Cl3 Mg2 -41.27(3) . . . . ?
Cl1 Mg1 Cl3 Mg2 44.15(3) . . . . ?
O1 Mg2 Cl3 Mg1 -135.80(6) . . . . ?
O2 Mg2 Cl3 Mg1 30.3(7) . . . . ?
O3 Mg2 Cl3 Mg1 135.21(6) . . . . ?
Cl2 Mg2 Cl3 Mg1 41.52(3) . . . . ?
Cl1 Mg2 Cl3 Mg1 -44.89(3) . . . . ?
O2 Mg2 O1 C1 -145.5(3) . . . . ?
O3 Mg2 O1 C1 122.2(3) . . . . ?
Cl2 Mg2 O1 C1 -98.5(9) . . . . ?
Cl1 Mg2 O1 C1 -50.0(3) . . . . ?
Cl3 Mg2 O1 C1 33.4(3) . . . . ?
O2 Mg2 O1 C4 23.7(2) . . . . ?
O3 Mg2 O1 C4 -68.6(2) . . . . ?
Cl2 Mg2 O1 C4 70.7(10) . . . . ?
Cl1 Mg2 O1 C4 119.2(2) . . . . ?
Cl3 Mg2 O1 C4 -157.4(2) . . . . ?
O1 Mg2 O2 C5 -102.2(2) . . . . ?
O3 Mg2 O2 C5 -13.1(2) . . . . ?
Cl2 Mg2 O2 C5 80.5(2) . . . . ?
Cl1 Mg2 O2 C5 166.3(2) . . . . ?
Cl3 Mg2 O2 C5 91.6(7) . . . . ?
O1 Mg2 O2 C8 107.4(2) . . . . ?
O3 Mg2 O2 C8 -163.6(2) . . . . ?
Cl2 Mg2 O2 C8 -70.0(2) . . . . ?
Cl1 Mg2 O2 C8 15.9(2) . . . . ?
Cl3 Mg2 O2 C8 -58.8(8) . . . . ?
O1 Mg2 O3 C12 -36.94(19) . . . . ?
O2 Mg2 O3 C12 -124.28(19) . . . . ?
Cl2 Mg2 O3 C12 145.40(19) . . . . ?
Cl1 Mg2 O3 C12 59.6(5) . . . . ?
Cl3 Mg2 O3 C12 60.36(19) . . . . ?
O1 Mg2 O3 C9 179.0(2) . . . . ?
O2 Mg2 O3 C9 91.7(2) . . . . ?
Cl2 Mg2 O3 C9 1.4(2) . . . . ?
Cl1 Mg2 O3 C9 -84.5(5) . . . . ?
Cl3 Mg2 O3 C9 -83.7(2) . . . . ?
O6 Mg1 O4 C13 153.0(2) . . . . ?
O5 Mg1 O4 C13 -115.1(2) . . . . ?
Cl2 Mg1 O4 C13 87.9(7) . . . . ?
Cl3 Mg1 O4 C13 -25.9(2) . . . . ?
Cl1 Mg1 O4 C13 56.9(2) . . . . ?
O6 Mg1 O4 C16 -21.7(2) . . . . ?
O5 Mg1 O4 C16 70.2(2) . . . . ?
Cl2 Mg1 O4 C16 -86.8(7) . . . . ?
Cl3 Mg1 O4 C16 159.4(2) . . . . ?
Cl1 Mg1 O4 C16 -117.8(2) . . . . ?
O4 Mg1 O5 C20 -173.04(19) . . . . ?
O6 Mg1 O5 C20 -83.52(19) . . . . ?
Cl2 Mg1 O5 C20 4.92(19) . . . . ?
Cl3 Mg1 O5 C20 90.02(18) . . . . ?
Cl1 Mg1 O5 C20 111.0(4) . . . . ?
O4 Mg1 O5 C17 38.50(18) . . . . ?
O6 Mg1 O5 C17 128.02(18) . . . . ?
Cl2 Mg1 O5 C17 -143.54(17) . . . . ?
Cl3 Mg1 O5 C17 -58.44(17) . . . . ?
Cl1 Mg1 O5 C17 -37.5(5) . . . . ?
O4 Mg1 O6 C24 92.7(3) . . . . ?
O5 Mg1 O6 C24 5.4(3) . . . . ?
Cl2 Mg1 O6 C24 -92.1(3) . . . . ?
Cl3 Mg1 O6 C24 -96.8(6) . . . . ?
Cl1 Mg1 O6 C24 -176.7(3) . . . . ?
O4 Mg1 O6 C21 -113.31(18) . . . . ?
O5 Mg1 O6 C21 159.40(18) . . . . ?
Cl2 Mg1 O6 C21 61.98(18) . . . . ?
Cl3 Mg1 O6 C21 57.2(6) . . . . ?
Cl1 Mg1 O6 C21 -22.66(18) . . . . ?
C4 O1 C1 C2 25.9(4) . . . . ?
Mg2 O1 C1 C2 -163.3(3) . . . . ?
O1 C1 C2 C3 -10.6(5) . . . . ?
C1 C2 C3 C4 -8.0(5) . . . . ?
C1 O1 C4 C3 -30.7(4) . . . . ?
Mg2 O1 C4 C3 158.5(2) . . . . ?
C2 C3 C4 O1 23.0(4) . . . . ?
C8 O2 C5 C6 -12.1(4) . . . . ?
Mg2 O2 C5 C6 -166.15(18) . . . . ?
O2 C5 C6 C7 -8.0(4) . . . . ?
C5 C6 C7 C8 24.3(4) . . . . ?
C5 O2 C8 C7 28.3(4) . . . . ?
Mg2 O2 C8 C7 -176.7(2) . . . . ?
C6 C7 C8 O2 -32.5(4) . . . . ?
C12 O3 C9 C10 24.8(4) . . . . ?
Mg2 O3 C9 C10 173.2(2) . . . . ?
O3 C9 C10 C11 -34.5(4) . . . . ?
C9 C10 C11 C12 30.5(4) . . . . ?
C9 O3 C12 C11 -5.4(3) . . . . ?
Mg2 O3 C12 C11 -154.63(18) . . . . ?
C10 C11 C12 O3 -15.6(4) . . . . ?
C16 O4 C13 C14 -3.3(4) . . . . ?
Mg1 O4 C13 C14 -178.7(3) . . . . ?
O4 C13 C14 C15 -14.5(5) . . . . ?
C13 C14 C15 C16 26.1(6) . . . . ?
C13 O4 C16 C15 18.8(4) . . . . ?
Mg1 O4 C16 C15 -165.8(3) . . . . ?
C14 C15 C16 O4 -27.4(5) . . . . ?
C20 O5 C17 C18 -13.1(3) . . . . ?
Mg1 O5 C17 C18 140.17(19) . . . . ?
O5 C17 C18 C19 -11.9(3) . . . . ?
C17 C18 C19 C20 31.5(3) . . . . ?
C17 O5 C20 C19 33.4(3) . . . . ?
Mg1 O5 C20 C19 -119.2(2) . . . . ?
C18 C19 C20 O5 -40.3(3) . . . . ?
C24 O6 C21 C22 12.0(3) . . . . ?
Mg1 O6 C21 C22 -146.76(19) . . . . ?
O6 C21 C22 C23 10.9(3) . . . . ?
C21 C22 C23 C24 -29.9(4) . . . . ?
C22 C23 C24 O6 37.7(4) . . . . ?
C21 O6 C24 C23 -31.7(4) . . . . ?
Mg1 O6 C24 C23 124.8(3) . . . . ?
C37 Al1 C25 C30 -129.5(2) . . . . ?
C31 Al1 C25 C30 -5.3(3) . . . . ?
Cl4 Al1 C25 C30 111.5(2) . . . . ?
C37 Al1 C25 C26 51.2(2) . . . . ?
C31 Al1 C25 C26 175.4(2) . . . . ?
Cl4 Al1 C25 C26 -67.8(2) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
Al1 C25 C26 C27 178.9(2) . . . . ?
C25 C26 C27 C28 -2.8(5) . . . . ?
C26 C27 C28 C29 3.0(6) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C26 C25 C30 C29 3.5(4) . . . . ?
Al1 C25 C30 C29 -175.9(3) . . . . ?
C28 C29 C30 C25 -3.3(6) . . . . ?
C37 Al1 C31 C32 173.64(18) . . . . ?
C25 Al1 C31 C32 47.9(2) . . . . ?
Cl4 Al1 C31 C32 -69.35(19) . . . . ?
C37 Al1 C31 C36 -5.5(2) . . . . ?
C25 Al1 C31 C36 -131.16(18) . . . . ?
Cl4 Al1 C31 C36 111.55(17) . . . . ?
C36 C31 C32 C33 0.7(3) . . . . ?
Al1 C31 C32 C33 -178.48(18) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C34 C35 C36 C31 -1.3(4) . . . . ?
C32 C31 C36 C35 0.2(3) . . . . ?
Al1 C31 C36 C35 179.35(19) . . . . ?
C25 Al1 C37 C42 -168.1(2) . . . . ?
C31 Al1 C37 C42 66.8(2) . . . . ?
Cl4 Al1 C37 C42 -49.4(2) . . . . ?
C25 Al1 C37 C38 17.8(2) . . . . ?
C31 Al1 C37 C38 -107.3(2) . . . . ?
Cl4 Al1 C37 C38 136.5(2) . . . . ?
C42 C37 C38 C39 -1.8(4) . . . . ?
Al1 C37 C38 C39 172.6(2) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C41 0.9(4) . . . . ?
C39 C40 C41 C42 -1.3(4) . . . . ?
C40 C41 C42 C37 0.1(4) . . . . ?
C38 C37 C42 C41 1.4(4) . . . . ?
Al1 C37 C42 C41 -173.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        26.97
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 963638'