# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dw_b2_0143
_database_code_depnum_ccdc_archive 'CCDC 1856187'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Evan Keyzer'
_cambridge_user_crsid            ek406
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ENK-III-13
_cambridge_data_id               DW_B2_0143
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H56 Al2 Mg O10, C4 H8 O'
_chemical_formula_sum            'C60 H64 Al2 Mg O11'
_chemical_formula_weight         1039.38
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.1081(4)
_cell_length_b                   21.3826(6)
_cell_length_c                   8.9782(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2708.43(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6734
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      56.17

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.095
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16436
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.753
_diffrn_reflns_theta_max         58.937
_diffrn_reflns_theta_full        58.937
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3857
_reflns_number_gt                3054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
Phenyl ring C7-C12 and coordinated THF molecule O5/C25-C28 are
refined as disordered. The phenyl ring is modelled with two components,
both constrained to be regular hexagons (AFIX 66) and with isotropic ADPs.
The coordinated THF molecule is also modelled with two components with
isotropic ADPs, with SAME restraints applied. The site occupancies were
refined in both instances as free variables, but the result did not differ
significantly from 50:50. In the final refinement, the site occupancies of
all components were constrained to 0.5. The disordered phenyl ring and THF
molecule are in close proximity in the structure, so the disorder may be 
correlated between adjacent complexes.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.7093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 1089 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     300
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1093
_refine_ls_wR_factor_gt          0.0987
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.044

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.500000 0.500000 0.6837(2) 0.0372(6) Uani 1 2 d S T P A .
Al1 Al 0.33291(11) 0.44059(6) 0.54432(19) 0.0473(4) Uani 1 1 d . . . . .
O1 O 0.4277(2) 0.41501(12) 0.6585(4) 0.0399(8) Uani 1 1 d . . . . .
O2 O 0.3906(2) 0.51418(13) 0.5288(4) 0.0438(9) Uani 1 1 d . . . . .
O3 O 0.2296(3) 0.44624(16) 0.6422(5) 0.0700(12) Uani 1 1 d . . . . .
O4 O 0.3272(3) 0.40608(17) 0.3733(5) 0.0768(13) Uani 1 1 d . . . . .
C1 C 0.4338(3) 0.3539(2) 0.7124(5) 0.0361(12) Uani 1 1 d . . . . .
C2 C 0.3862(4) 0.3371(2) 0.8386(7) 0.0605(16) Uani 1 1 d . . . . .
H2A H 0.347351 0.366607 0.888783 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3949(4) 0.2769(3) 0.8930(7) 0.0651(18) Uani 1 1 d . . . . .
H3A H 0.363783 0.265829 0.983022 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4476(4) 0.2329(2) 0.8195(7) 0.0540(15) Uani 1 1 d . . . . .
H4A H 0.452460 0.191490 0.856966 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4931(4) 0.2498(2) 0.6907(6) 0.0435(12) Uani 1 1 d . . . . .
H5A H 0.529248 0.219543 0.637830 0.052 Uiso 1 1 calc R U . . .
C6 C 0.4871(3) 0.3098(2) 0.6373(5) 0.0380(12) Uani 1 1 d . . . . .
H6A H 0.519594 0.320985 0.548513 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3783(5) 0.5633(3) 0.4312(8) 0.034(3) Uiso 0.5 1 d G . P A 1
C8 C 0.2920(5) 0.5942(3) 0.4447(8) 0.047(3) Uiso 0.5 1 d G . P A 1
H8 H 0.245583 0.579229 0.512616 0.057 Uiso 0.5 1 calc R U P A 1
C9 C 0.2736(5) 0.6469(3) 0.3589(9) 0.052(3) Uiso 0.5 1 d G . P A 1
H9 H 0.214629 0.668002 0.368178 0.063 Uiso 0.5 1 calc R U P A 1
C10 C 0.3415(5) 0.6688(3) 0.2596(8) 0.045(3) Uiso 0.5 1 d G . P A 1
H10 H 0.328933 0.704826 0.200920 0.054 Uiso 0.5 1 calc R U P A 1
C11 C 0.4278(5) 0.6379(3) 0.2460(8) 0.051(3) Uiso 0.5 1 d G . P A 1
H11 H 0.474192 0.652878 0.178099 0.061 Uiso 0.5 1 calc R U P A 1
C12 C 0.4462(4) 0.5852(3) 0.3318(9) 0.039(3) Uiso 0.5 1 d G . P A 1
H12 H 0.505147 0.564104 0.322536 0.047 Uiso 0.5 1 calc R U P A 1
C7A C 0.3527(5) 0.5655(3) 0.4522(8) 0.033(3) Uiso 0.5 1 d G . P A 2
C8A C 0.2622(5) 0.5900(3) 0.4719(8) 0.041(3) Uiso 0.5 1 d G . P A 2
H8A H 0.219747 0.570897 0.540293 0.049 Uiso 0.5 1 calc R U P A 2
C9A C 0.2340(4) 0.6423(3) 0.3915(8) 0.046(3) Uiso 0.5 1 d G . P A 2
H9A H 0.172188 0.659006 0.404980 0.055 Uiso 0.5 1 calc R U P A 2
C10A C 0.2962(5) 0.6702(3) 0.2914(8) 0.041(3) Uiso 0.5 1 d G . P A 2
H10A H 0.276849 0.705945 0.236506 0.049 Uiso 0.5 1 calc R U P A 2
C11A C 0.3866(4) 0.6457(3) 0.2717(7) 0.035(2) Uiso 0.5 1 d G . P A 2
H11A H 0.429070 0.664775 0.203345 0.042 Uiso 0.5 1 calc R U P A 2
C12A C 0.4148(4) 0.5934(3) 0.3521(8) 0.030(2) Uiso 0.5 1 d G . P A 2
H12A H 0.476631 0.576666 0.338657 0.036 Uiso 0.5 1 calc R U P A 2
C13 C 0.1544(4) 0.4122(2) 0.6877(7) 0.0525(15) Uani 1 1 d . . . . .
C14 C 0.0928(4) 0.4376(2) 0.7889(7) 0.0628(17) Uani 1 1 d . . . . .
H14A H 0.104224 0.478661 0.825196 0.075 Uiso 1 1 calc R U . . .
C15 C 0.0143(4) 0.4050(3) 0.8396(8) 0.0612(16) Uani 1 1 d . . . . .
H15A H -0.026824 0.423241 0.911252 0.073 Uiso 1 1 calc R U . . .
C16 C -0.0034(4) 0.3464(3) 0.7856(7) 0.0571(15) Uani 1 1 d . . . . .
H16A H -0.057833 0.323962 0.817791 0.069 Uiso 1 1 calc R U . . .
C17 C 0.0576(5) 0.3202(3) 0.6852(7) 0.0623(17) Uani 1 1 d . . . . .
H17A H 0.045336 0.279341 0.648259 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1373(4) 0.3525(2) 0.6364(7) 0.0591(16) Uani 1 1 d . . . . .
H18A H 0.179828 0.333516 0.567975 0.071 Uiso 1 1 calc R U . . .
C19 C 0.2862(4) 0.3585(2) 0.3003(6) 0.0471(14) Uani 1 1 d . . . . .
C20 C 0.2254(4) 0.3701(2) 0.1824(6) 0.0486(14) Uani 1 1 d . . . . .
H20A H 0.211486 0.411961 0.154811 0.058 Uiso 1 1 calc R U . . .
C21 C 0.1851(4) 0.3215(3) 0.1049(6) 0.0542(15) Uani 1 1 d . . . . .
H21A H 0.144787 0.329998 0.022661 0.065 Uiso 1 1 calc R U . . .
C22 C 0.2027(4) 0.2610(2) 0.1454(7) 0.0553(15) Uani 1 1 d . . . . .
H22A H 0.174222 0.227450 0.092322 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2616(4) 0.2490(2) 0.2627(7) 0.0536(15) Uani 1 1 d . . . . .
H23A H 0.273824 0.206985 0.290869 0.064 Uiso 1 1 calc R U . . .
C24 C 0.3033(4) 0.2968(2) 0.3403(7) 0.0530(15) Uani 1 1 d . . . . .
H24A H 0.343962 0.287673 0.421788 0.064 Uiso 1 1 calc R U . . .
O5 O 0.3950(5) 0.5315(3) 0.8420(7) 0.0281(18) Uiso 0.5 1 d D . P A 1
C25 C 0.3420(7) 0.4943(4) 0.9481(11) 0.052(3) Uiso 0.5 1 d D . P A 1
H25A H 0.384636 0.478633 1.027294 0.062 Uiso 0.5 1 calc R U P A 1
H25B H 0.312870 0.457921 0.897433 0.062 Uiso 0.5 1 calc R U P A 1
C26 C 0.2679(7) 0.5344(4) 1.0129(10) 0.035(3) Uiso 0.5 1 d D . P A 1
H26A H 0.287458 0.550600 1.111510 0.042 Uiso 0.5 1 calc R U P A 1
H26B H 0.207496 0.511257 1.023862 0.042 Uiso 0.5 1 calc R U P A 1
C27 C 0.2582(7) 0.5874(5) 0.8998(13) 0.039(3) Uiso 0.5 1 d D . P A 1
H27A H 0.211710 0.576584 0.821272 0.047 Uiso 0.5 1 calc R U P A 1
H27B H 0.238036 0.626687 0.948914 0.047 Uiso 0.5 1 calc R U P A 1
C28 C 0.3555(8) 0.5935(4) 0.8366(15) 0.033(4) Uiso 0.5 1 d D . P A 1
H28A H 0.352838 0.608978 0.732710 0.040 Uiso 0.5 1 calc R U P A 1
H28B H 0.393947 0.622922 0.896656 0.040 Uiso 0.5 1 calc R U P A 1
O5A O 0.4316(5) 0.5382(3) 0.8599(7) 0.034(2) Uiso 0.5 1 d D . P A 2
C25A C 0.4067(6) 0.5078(4) 0.9962(9) 0.041(2) Uiso 0.5 1 d D . P A 2
H25C H 0.442705 0.526068 1.080176 0.049 Uiso 0.5 1 calc R U P A 2
H25D H 0.421478 0.462596 0.990298 0.049 Uiso 0.5 1 calc R U P A 2
C26A C 0.3044(8) 0.5171(6) 1.0186(13) 0.057(4) Uiso 0.5 1 d D . P A 2
H26C H 0.289743 0.523276 1.125458 0.068 Uiso 0.5 1 calc R U P A 2
H26D H 0.268051 0.480662 0.981481 0.068 Uiso 0.5 1 calc R U P A 2
C27A C 0.2808(8) 0.5760(5) 0.9285(14) 0.051(4) Uiso 0.5 1 d D . P A 2
H27C H 0.233350 0.566801 0.850267 0.061 Uiso 0.5 1 calc R U P A 2
H27D H 0.255994 0.609483 0.993883 0.061 Uiso 0.5 1 calc R U P A 2
C28A C 0.3736(8) 0.5945(4) 0.8612(15) 0.032(4) Uiso 0.5 1 d D . P A 2
H28C H 0.364256 0.610347 0.758634 0.038 Uiso 0.5 1 calc R U P A 2
H28D H 0.404163 0.627616 0.921379 0.038 Uiso 0.5 1 calc R U P A 2
O6 O 0.000000 0.500000 0.1701(9) 0.189(5) Uani 1 2 d S T P . .
C30 C 0.0306(8) 0.5478(4) 0.2576(11) 0.130(4) Uani 1 1 d . . . . .
H30A H -0.013010 0.583876 0.249784 0.156 Uiso 1 1 calc R U . . .
H30B H 0.094698 0.561372 0.226353 0.156 Uiso 1 1 calc R U . . .
C31 C 0.0327(8) 0.5250(6) 0.4055(11) 0.174(5) Uani 1 1 d . . . . .
H31A H 0.096985 0.510133 0.432153 0.209 Uiso 1 1 calc R U . . .
H31B H 0.013313 0.557867 0.476805 0.209 Uiso 1 1 calc R U . . .


_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 O5A 2.025(6) . ?
Mg1 O5A 2.025(6) 2_665 ?
Mg1 O1 2.096(3) 2_665 ?
Mg1 O1 2.096(3) . ?
Mg1 O2 2.100(3) 2_665 ?
Mg1 O2 2.100(3) . ?
Mg1 O5 2.161(6) . ?
Mg1 O5 2.161(6) 2_665 ?
Mg1 Al1 2.9557(18) . ?
Mg1 Al1 2.9557(18) 2_665 ?
Al1 O4 1.705(4) . ?
Al1 O3 1.706(4) . ?
Al1 O1 1.772(3) . ?
Al1 O2 1.777(3) . ?
O1 C1 1.395(5) . ?
O2 C7 1.379(5) . ?
O2 C7A 1.401(5) . ?
O3 C13 1.351(6) . ?
O4 C19 1.341(6) . ?
C1 C2 1.365(7) . ?
C1 C6 1.383(6) . ?
C2 C3 1.383(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.367(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.371(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.373(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C7A C8A 1.3900 . ?
C7A C12A 1.3900 . ?
C8A C9A 1.3900 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.3900 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.3900 . ?
C10A H10A 0.9500 . ?
C11A C12A 1.3900 . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13 C14 1.369(8) . ?
C13 C18 1.377(7) . ?
C14 C15 1.386(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.366(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(7) . ?
C19 C24 1.389(7) . ?
C20 C21 1.373(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.367(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.365(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.369(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
O5 C28 1.440(8) . ?
O5 C25 1.449(9) . ?
C25 C26 1.472(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.528(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.491(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O5A C25A 1.429(9) . ?
O5A C28A 1.457(8) . ?
C25A C26A 1.471(12) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.534(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.495(10) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O6 C30 1.359(9) . ?
O6 C30 1.359(9) 2_565 ?
C30 C31 1.415(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C31 1.412(18) 2_565 ?
C31 H31A 0.9900 . ?
C31 H31B 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
O5A Mg1 O1 101.7(2) . . ?
O5A Mg1 O1 88.1(2) 2_665 . ?
O1 Mg1 O1 167.6(2) 2_665 . ?
O1 Mg1 O2 72.31(12) 2_665 2_665 ?
O1 Mg1 O2 99.27(13) . 2_665 ?
O5A Mg1 O2 96.3(2) . . ?
O5A Mg1 O2 157.8(2) 2_665 . ?
O1 Mg1 O2 99.27(13) 2_665 . ?
O1 Mg1 O2 72.31(12) . . ?
O2 Mg1 O2 97.05(19) 2_665 . ?
O1 Mg1 O5 97.69(19) 2_665 . ?
O1 Mg1 O5 90.46(19) . . ?
O2 Mg1 O5 169.96(18) 2_665 . ?
O2 Mg1 O5 83.5(2) . . ?
O1 Mg1 O5 90.46(19) 2_665 2_665 ?
O1 Mg1 O5 97.69(19) . 2_665 ?
O2 Mg1 O5 83.5(2) 2_665 2_665 ?
O2 Mg1 O5 169.96(18) . 2_665 ?
O5 Mg1 O5 97.7(4) . 2_665 ?
O5A Mg1 Al1 97.1(2) . . ?
O5A Mg1 Al1 122.5(2) 2_665 . ?
O1 Mg1 Al1 135.64(11) 2_665 . ?
O1 Mg1 Al1 36.27(9) . . ?
O2 Mg1 Al1 104.12(11) 2_665 . ?
O2 Mg1 Al1 36.42(8) . . ?
O5 Mg1 Al1 82.29(19) . . ?
O5 Mg1 Al1 133.71(17) 2_665 . ?
O1 Mg1 Al1 36.27(9) 2_665 2_665 ?
O1 Mg1 Al1 135.64(11) . 2_665 ?
O2 Mg1 Al1 36.42(8) 2_665 2_665 ?
O2 Mg1 Al1 104.12(11) . 2_665 ?
O5 Mg1 Al1 133.71(17) . 2_665 ?
O5 Mg1 Al1 82.29(19) 2_665 2_665 ?
Al1 Mg1 Al1 129.92(10) . 2_665 ?
O4 Al1 O3 117.0(2) . . ?
O4 Al1 O1 115.0(2) . . ?
O3 Al1 O1 111.64(19) . . ?
O4 Al1 O2 109.50(19) . . ?
O3 Al1 O2 111.64(17) . . ?
O1 Al1 O2 88.47(15) . . ?
O4 Al1 Mg1 127.19(17) . . ?
O3 Al1 Mg1 115.64(16) . . ?
O1 Al1 Mg1 44.41(10) . . ?
O2 Al1 Mg1 44.57(11) . . ?
C1 O1 Al1 122.4(3) . . ?
C1 O1 Mg1 138.1(3) . . ?
Al1 O1 Mg1 99.33(14) . . ?
C7 O2 Al1 131.9(4) . . ?
C7A O2 Al1 123.9(4) . . ?
C7 O2 Mg1 128.5(4) . . ?
C7A O2 Mg1 135.9(4) . . ?
Al1 O2 Mg1 99.01(14) . . ?
C13 O3 Al1 142.1(3) . . ?
C19 O4 Al1 142.0(4) . . ?
C2 C1 C6 119.5(4) . . ?
C2 C1 O1 120.3(4) . . ?
C6 C1 O1 120.2(4) . . ?
C1 C2 C3 119.7(5) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
O2 C7 C8 114.6(5) . . ?
O2 C7 C12 125.3(5) . . ?
C8 C7 C12 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C8A C7A C12A 120.0 . . ?
C8A C7A O2 125.6(4) . . ?
C12A C7A O2 114.4(4) . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A H8A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C9A C10A 120.0 . . ?
C8A C9A H9A 120.0 . . ?
C10A C9A H9A 120.0 . . ?
C11A C10A C9A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C9A C10A H10A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A C7A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
O3 C13 C14 119.0(5) . . ?
O3 C13 C18 122.4(5) . . ?
C14 C13 C18 118.6(5) . . ?
C13 C14 C15 121.7(5) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C14 119.4(6) . . ?
C16 C15 H15A 120.3 . . ?
C14 C15 H15A 120.3 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 119.7(5) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
O4 C19 C20 120.4(5) . . ?
O4 C19 C24 121.3(5) . . ?
C20 C19 C24 118.3(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 120.2(5) . . ?
C23 C24 H24A 119.9 . . ?
C19 C24 H24A 119.9 . . ?
C28 O5 C25 109.2(6) . . ?
C28 O5 Mg1 122.1(5) . . ?
C25 O5 Mg1 127.9(5) . . ?
O5 C25 C26 107.8(7) . . ?
O5 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O5 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.5 . . ?
C25 C26 C27 103.5(7) . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
C28 C27 C26 103.6(8) . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27B 111.0 . . ?
C26 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O5 C28 C27 105.2(7) . . ?
O5 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O5 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C25A O5A C28A 103.3(6) . . ?
C25A O5A Mg1 127.1(5) . . ?
C28A O5A Mg1 127.4(6) . . ?
O5A C25A C26A 107.3(7) . . ?
O5A C25A H25C 110.2 . . ?
C26A C25A H25C 110.2 . . ?
O5A C25A H25D 110.2 . . ?
C26A C25A H25D 110.2 . . ?
H25C C25A H25D 108.5 . . ?
C25A C26A C27A 104.6(8) . . ?
C25A C26A H26C 110.8 . . ?
C27A C26A H26C 110.8 . . ?
C25A C26A H26D 110.8 . . ?
C27A C26A H26D 110.8 . . ?
H26C C26A H26D 108.9 . . ?
C28A C27A C26A 103.9(8) . . ?
C28A C27A H27C 111.0 . . ?
C26A C27A H27C 111.0 . . ?
C28A C27A H27D 111.0 . . ?
C26A C27A H27D 111.0 . . ?
H27C C27A H27D 109.0 . . ?
O5A C28A C27A 106.1(7) . . ?
O5A C28A H28C 110.5 . . ?
C27A C28A H28C 110.5 . . ?
O5A C28A H28D 110.5 . . ?
C27A C28A H28D 110.5 . . ?
H28C C28A H28D 108.7 . . ?
C30 O6 C30 109.4(10) . 2_565 ?
O6 C30 C31 106.9(8) . . ?
O6 C30 H30A 110.4 . . ?
C31 C30 H30A 110.4 . . ?
O6 C30 H30B 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H30A C30 H30B 108.6 . . ?
C31 C31 C30 104.3(7) 2_565 . ?
C31 C31 H31A 110.9 2_565 . ?
C30 C31 H31A 110.9 . . ?
C31 C31 H31B 110.9 2_565 . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dw_b1_0057
_database_code_depnum_ccdc_archive 'CCDC 1856188'
_audit_update_record             
;
2018-07-16 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Evan Keyzer'
_cambridge_user_crsid            ek406
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ENK-II-15
_cambridge_data_id               DW_B1_0057
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H72 Al2 Mg O8'
_chemical_formula_sum            'C32 H72 Al2 Mg O8'
_chemical_formula_weight         663.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.9953(3)
_cell_length_b                   16.5017(5)
_cell_length_c                   25.7252(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.9649(11)
_cell_angle_gamma                90
_cell_volume                     4237.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9388
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      66.58

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.077
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28916
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.183
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_full        66.579
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7432
_reflns_number_gt                6577
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1002P)²+5.4974P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     413
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1942
_refine_ls_wR_factor_gt          0.1877
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.066

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.73988(7) 0.75352(5) 0.51719(3) 0.0292(2) Uani 1 1 d . . . . .
Al2 Al 0.56849(7) 0.64880(4) 0.71265(3) 0.0296(2) Uani 1 1 d . . . . .
Mg1 Mg 0.64469(7) 0.70671(5) 0.61456(3) 0.0266(2) Uani 1 1 d . . . . .
O1 O 0.7281(3) 0.84347(17) 0.48846(13) 0.0845(10) Uani 1 1 d . . . . .
O2 O 0.8128(2) 0.67725(17) 0.48534(9) 0.0603(7) Uani 1 1 d . . . . .
O3 O 0.80370(16) 0.75303(11) 0.58429(7) 0.0338(4) Uani 1 1 d . . . . .
O4 O 0.58189(15) 0.72112(11) 0.54190(6) 0.0291(4) Uani 1 1 d . . . . .
O5 O 0.55819(16) 0.74315(10) 0.67691(7) 0.0282(4) Uani 1 1 d . . . . .
O6 O 0.64339(17) 0.60715(10) 0.65617(6) 0.0301(4) Uani 1 1 d . . . . .
O7 O 0.4107(3) 0.61182(15) 0.71836(11) 0.0652(7) Uani 1 1 d . . . . .
O8 O 0.6719(3) 0.65103(18) 0.76522(10) 0.0864(11) Uani 1 1 d . . . . .
C1 C 0.7416(3) 0.91855(18) 0.46855(12) 0.0457(7) Uani 1 1 d D . . . .
C2 C 0.8791(4) 0.9248(4) 0.44640(18) 0.0969(17) Uani 1 1 d D . . . .
H2A H 0.948284 0.917392 0.474420 0.145 Uiso 1 1 calc R U . . .
H2B H 0.889388 0.978277 0.430547 0.145 Uiso 1 1 calc R U . . .
H2C H 0.888509 0.882710 0.419955 0.145 Uiso 1 1 calc R U . . .
C3 C 0.6330(4) 0.9300(3) 0.42598(16) 0.0843(14) Uani 1 1 d D . . . .
H3A H 0.642627 0.888822 0.398973 0.126 Uiso 1 1 calc R U . . .
H3B H 0.640982 0.984049 0.410698 0.126 Uiso 1 1 calc R U . . .
H3C H 0.544940 0.924473 0.440716 0.126 Uiso 1 1 calc R U . . .
C4 C 0.7265(7) 0.9794(4) 0.5109(2) 0.157(4) Uani 1 1 d D . . . .
H4A H 0.640440 0.971113 0.526765 0.236 Uiso 1 1 calc R U . . .
H4B H 0.729455 1.034173 0.496294 0.236 Uiso 1 1 calc R U . . .
H4C H 0.799571 0.972809 0.537457 0.236 Uiso 1 1 calc R U . . .
C5 C 0.8676(3) 0.64409(18) 0.44118(12) 0.0446(7) Uani 1 1 d D . . . .
C6 C 1.0161(3) 0.6617(3) 0.44367(17) 0.0799(13) Uani 1 1 d D . . . .
H6A H 1.030393 0.720434 0.442488 0.120 Uiso 1 1 calc R U . . .
H6B H 1.057080 0.636200 0.413987 0.120 Uiso 1 1 calc R U . . .
H6C H 1.057224 0.639967 0.476152 0.120 Uiso 1 1 calc R U . . .
C7 C 0.8018(4) 0.6774(3) 0.39160(13) 0.0733(11) Uani 1 1 d D . . . .
H7A H 0.705654 0.665521 0.390616 0.110 Uiso 1 1 calc R U . . .
H7B H 0.841744 0.652109 0.361610 0.110 Uiso 1 1 calc R U . . .
H7C H 0.815316 0.736162 0.390367 0.110 Uiso 1 1 calc R U . . .
C8 C 0.8458(6) 0.5532(2) 0.4429(2) 0.0916(15) Uani 1 1 d D . . . .
H8A H 0.886814 0.531451 0.475396 0.137 Uiso 1 1 calc R U . . .
H8B H 0.887003 0.527831 0.413234 0.137 Uiso 1 1 calc R U . . .
H8C H 0.749502 0.541682 0.441202 0.137 Uiso 1 1 calc R U . . .
C9 C 0.9366(3) 0.7675(2) 0.60732(12) 0.0470(7) Uani 1 1 d D . . . .
C10 C 1.0019(5) 0.8314(4) 0.5784(3) 0.190(5) Uani 1 1 d D . . . .
H10A H 0.997075 0.818060 0.541214 0.285 Uiso 1 1 calc R U . . .
H10B H 1.095954 0.835884 0.590816 0.285 Uiso 1 1 calc R U . . .
H10C H 0.956369 0.883122 0.583739 0.285 Uiso 1 1 calc R U . . .
C11 C 1.0173(5) 0.6893(4) 0.6026(3) 0.153(3) Uani 1 1 d D . . . .
H11A H 0.997875 0.652811 0.631297 0.229 Uiso 1 1 calc R U . . .
H11B H 1.113198 0.702157 0.604193 0.229 Uiso 1 1 calc R U . . .
H11C H 0.992645 0.662985 0.569360 0.229 Uiso 1 1 calc R U . . .
C12 C 0.9251(4) 0.7839(5) 0.66331(17) 0.167(4) Uani 1 1 d D . . . .
H12A H 0.880825 0.836260 0.667732 0.250 Uiso 1 1 calc R U . . .
H12B H 1.014623 0.785283 0.680684 0.250 Uiso 1 1 calc R U . . .
H12C H 0.872008 0.740999 0.678700 0.250 Uiso 1 1 calc R U . . .
C13 C 0.4517(2) 0.71086(17) 0.51557(10) 0.0351(6) Uani 1 1 d D . . . .
C14 C 0.3799(3) 0.7919(2) 0.51377(14) 0.0526(8) Uani 1 1 d D . . . .
H14A H 0.366158 0.810255 0.549320 0.079 Uiso 1 1 calc R U . . .
H14B H 0.292914 0.785928 0.494756 0.079 Uiso 1 1 calc R U . . .
H14C H 0.434175 0.831731 0.496064 0.079 Uiso 1 1 calc R U . . .
C15 C 0.4698(3) 0.6818(3) 0.46050(12) 0.0623(10) Uani 1 1 d D . . . .
H15A H 0.522488 0.721566 0.442050 0.093 Uiso 1 1 calc R U . . .
H15B H 0.381813 0.675298 0.442311 0.093 Uiso 1 1 calc R U . . .
H15C H 0.516665 0.629586 0.461519 0.093 Uiso 1 1 calc R U . . .
C16 C 0.3753(3) 0.6497(2) 0.54607(15) 0.0629(10) Uani 1 1 d D . . . .
H16A H 0.421677 0.597377 0.545831 0.094 Uiso 1 1 calc R U . . .
H16B H 0.284660 0.643509 0.530126 0.094 Uiso 1 1 calc R U . . .
H16C H 0.369888 0.668448 0.582042 0.094 Uiso 1 1 calc R U . . .
C17 C 0.4925(3) 0.81827(16) 0.68840(11) 0.0398(6) Uani 1 1 d D . . . .
C18 C 0.5215(5) 0.8386(2) 0.74501(14) 0.0764(13) Uani 1 1 d D . . . .
H18A H 0.488491 0.794973 0.766749 0.115 Uiso 1 1 calc R U . . .
H18B H 0.476593 0.889466 0.753295 0.115 Uiso 1 1 calc R U . . .
H18C H 0.618409 0.844748 0.751775 0.115 Uiso 1 1 calc R U . . .
C19 C 0.5480(4) 0.8825(2) 0.65354(17) 0.0723(11) Uani 1 1 d D . . . .
H19A H 0.643480 0.890356 0.662659 0.108 Uiso 1 1 calc R U . . .
H19B H 0.499999 0.933557 0.658216 0.108 Uiso 1 1 calc R U . . .
H19C H 0.536317 0.865174 0.617147 0.108 Uiso 1 1 calc R U . . .
C20 C 0.3438(3) 0.8087(2) 0.67609(15) 0.0593(9) Uani 1 1 d D . . . .
H20A H 0.327776 0.797221 0.638910 0.089 Uiso 1 1 calc R U . . .
H20B H 0.297533 0.858830 0.684890 0.089 Uiso 1 1 calc R U . . .
H20C H 0.309556 0.763762 0.696503 0.089 Uiso 1 1 calc R U . . .
C21 C 0.6836(3) 0.52563(17) 0.64361(11) 0.0467(7) Uani 1 1 d D . . . .
C22 C 0.8017(6) 0.5028(3) 0.67819(17) 0.120(3) Uani 1 1 d D . . . .
H22A H 0.873235 0.542704 0.674589 0.181 Uiso 1 1 calc R U . . .
H22B H 0.833723 0.449106 0.668310 0.181 Uiso 1 1 calc R U . . .
H22C H 0.775858 0.501554 0.714411 0.181 Uiso 1 1 calc R U . . .
C23 C 0.5646(6) 0.4699(2) 0.6504(2) 0.115(2) Uani 1 1 d D . . . .
H23A H 0.545134 0.467363 0.687357 0.173 Uiso 1 1 calc R U . . .
H23B H 0.585887 0.415420 0.638079 0.173 Uiso 1 1 calc R U . . .
H23C H 0.486238 0.490858 0.630312 0.173 Uiso 1 1 calc R U . . .
C24 C 0.7191(4) 0.5239(2) 0.58709(12) 0.0566(9) Uani 1 1 d D . . . .
H24A H 0.640346 0.538893 0.564894 0.085 Uiso 1 1 calc R U . . .
H24B H 0.748350 0.469283 0.578013 0.085 Uiso 1 1 calc R U . . .
H24C H 0.791666 0.562545 0.581802 0.085 Uiso 1 1 calc R U . . .
C25 C 0.3198(3) 0.5796(2) 0.75098(15) 0.0629(10) Uani 1 1 d D . . . .
C26 C 0.1975(6) 0.5565(4) 0.7229(2) 0.140(3) Uani 1 1 d D . . . .
H26A H 0.159648 0.603607 0.704165 0.210 Uiso 1 1 calc R U . . .
H26B H 0.133325 0.536549 0.747400 0.210 Uiso 1 1 calc R U . . .
H26C H 0.216393 0.513637 0.697932 0.210 Uiso 1 1 calc R U . . .
C27 C 0.3811(6) 0.5109(3) 0.7835(2) 0.1102(19) Uani 1 1 d D . . . .
H27A H 0.395854 0.464067 0.761099 0.165 Uiso 1 1 calc R U . . .
H27B H 0.320199 0.495753 0.810521 0.165 Uiso 1 1 calc R U . . .
H27C H 0.466906 0.528627 0.799875 0.165 Uiso 1 1 calc R U . . .
C28 C 0.2616(6) 0.6408(3) 0.7827(2) 0.132(3) Uani 1 1 d D . . . .
H28A H 0.329805 0.661255 0.808160 0.199 Uiso 1 1 calc R U . . .
H28B H 0.187374 0.617227 0.801059 0.199 Uiso 1 1 calc R U . . .
H28C H 0.228136 0.685444 0.760587 0.199 Uiso 1 1 calc R U . . .
C29 C 0.7513(4) 0.6555(2) 0.81010(12) 0.0580(9) Uani 1 1 d D . . . .
C30 C 0.7934(9) 0.5741(3) 0.8263(3) 0.202(5) Uani 1 1 d D . . . .
H30A H 0.716773 0.537124 0.822679 0.303 Uiso 1 1 calc R U . . .
H30B H 0.827194 0.575372 0.862743 0.303 Uiso 1 1 calc R U . . .
H30C H 0.864397 0.555302 0.804366 0.303 Uiso 1 1 calc R U . . .
C31 C 0.6751(6) 0.6989(4) 0.85086(19) 0.131(3) Uani 1 1 d D . . . .
H31A H 0.653780 0.754040 0.838988 0.197 Uiso 1 1 calc R U . . .
H31B H 0.730069 0.701236 0.883492 0.197 Uiso 1 1 calc R U . . .
H31C H 0.591884 0.669544 0.856596 0.197 Uiso 1 1 calc R U . . .
C32 C 0.8706(7) 0.7090(6) 0.7994(4) 0.203(5) Uani 1 1 d D . . . .
H32A H 0.930916 0.679801 0.777101 0.305 Uiso 1 1 calc R U . . .
H32B H 0.918619 0.722901 0.832377 0.305 Uiso 1 1 calc R U . . .
H32C H 0.839180 0.758668 0.781858 0.305 Uiso 1 1 calc R U . . .


_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 O1 1.660(2) . ?
Al1 O2 1.688(2) . ?
Al1 O3 1.8091(19) . ?
Al1 O4 1.8131(17) . ?
Al1 Mg1 2.8324(11) . ?
Al2 O8 1.660(2) . ?
Al2 O7 1.704(2) . ?
Al2 O6 1.8047(18) . ?
Al2 O5 1.8084(18) . ?
Al2 Mg1 2.8389(11) . ?
Mg1 O4 1.9554(18) . ?
Mg1 O5 1.9558(18) . ?
Mg1 O3 1.9607(19) . ?
Mg1 O6 1.9612(18) . ?
O1 C1 1.350(4) . ?
O2 C5 1.398(3) . ?
O3 C9 1.446(3) . ?
O4 C13 1.446(3) . ?
O5 C17 1.441(3) . ?
O6 C21 1.445(3) . ?
O7 C25 1.375(4) . ?
O8 C29 1.369(4) . ?
C1 C4 1.495(5) . ?
C1 C3 1.513(4) . ?
C1 C2 1.519(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.508(4) . ?
C5 C6 1.511(4) . ?
C5 C8 1.516(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.464(5) . ?
C9 C12 1.476(5) . ?
C9 C11 1.529(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.510(4) . ?
C13 C15 1.516(4) . ?
C13 C14 1.517(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.508(4) . ?
C17 C19 1.512(4) . ?
C17 C20 1.512(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.490(5) . ?
C21 C24 1.515(4) . ?
C21 C23 1.521(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.439(5) . ?
C25 C28 1.440(6) . ?
C25 C27 1.519(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.462(5) . ?
C29 C31 1.508(5) . ?
C29 C32 1.520(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 118.23(17) . . ?
O1 Al1 O3 116.25(14) . . ?
O2 Al1 O3 108.68(11) . . ?
O1 Al1 O4 112.15(12) . . ?
O2 Al1 O4 110.86(11) . . ?
O3 Al1 O4 86.26(8) . . ?
O1 Al1 Mg1 128.21(14) . . ?
O2 Al1 Mg1 113.53(10) . . ?
O3 Al1 Mg1 43.36(6) . . ?
O4 Al1 Mg1 43.21(5) . . ?
O8 Al2 O7 118.55(17) . . ?
O8 Al2 O6 113.43(13) . . ?
O7 Al2 O6 110.93(11) . . ?
O8 Al2 O5 114.32(13) . . ?
O7 Al2 O5 108.88(11) . . ?
O6 Al2 O5 86.19(8) . . ?
O8 Al2 Mg1 122.16(14) . . ?
O7 Al2 Mg1 119.28(10) . . ?
O6 Al2 Mg1 43.20(6) . . ?
O5 Al2 Mg1 43.04(6) . . ?
O4 Mg1 O5 127.80(8) . . ?
O4 Mg1 O3 78.44(7) . . ?
O5 Mg1 O3 127.42(8) . . ?
O4 Mg1 O6 127.79(8) . . ?
O5 Mg1 O6 78.13(7) . . ?
O3 Mg1 O6 124.87(8) . . ?
O4 Mg1 Al1 39.41(5) . . ?
O5 Mg1 Al1 145.52(6) . . ?
O3 Mg1 Al1 39.31(5) . . ?
O6 Mg1 Al1 136.31(6) . . ?
O4 Mg1 Al2 143.42(6) . . ?
O5 Mg1 Al2 39.13(5) . . ?
O3 Mg1 Al2 138.11(6) . . ?
O6 Mg1 Al2 39.04(5) . . ?
Al1 Mg1 Al2 174.67(4) . . ?
C1 O1 Al1 169.6(2) . . ?
C5 O2 Al1 152.1(2) . . ?
C9 O3 Al1 131.38(17) . . ?
C9 O3 Mg1 130.40(17) . . ?
Al1 O3 Mg1 97.33(8) . . ?
C13 O4 Al1 130.51(15) . . ?
C13 O4 Mg1 132.10(15) . . ?
Al1 O4 Mg1 97.39(8) . . ?
C17 O5 Al2 130.62(17) . . ?
C17 O5 Mg1 131.18(16) . . ?
Al2 O5 Mg1 97.83(8) . . ?
C21 O6 Al2 131.76(16) . . ?
C21 O6 Mg1 130.40(16) . . ?
Al2 O6 Mg1 97.76(8) . . ?
C25 O7 Al2 146.6(3) . . ?
C29 O8 Al2 176.4(3) . . ?
O1 C1 C4 108.9(4) . . ?
O1 C1 C3 107.9(3) . . ?
C4 C1 C3 110.4(3) . . ?
O1 C1 C2 108.3(3) . . ?
C4 C1 C2 110.8(4) . . ?
C3 C1 C2 110.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C7 111.9(3) . . ?
O2 C5 C6 108.4(3) . . ?
C7 C5 C6 110.5(3) . . ?
O2 C5 C8 107.5(3) . . ?
C7 C5 C8 109.2(3) . . ?
C6 C5 C8 109.4(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 109.6(3) . . ?
O3 C9 C12 108.2(3) . . ?
C10 C9 C12 115.1(5) . . ?
O3 C9 C11 107.8(3) . . ?
C10 C9 C11 108.5(4) . . ?
C12 C9 C11 107.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 C16 107.6(2) . . ?
O4 C13 C15 109.1(2) . . ?
C16 C13 C15 111.2(3) . . ?
O4 C13 C14 108.9(2) . . ?
C16 C13 C14 110.7(3) . . ?
C15 C13 C14 109.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O5 C17 C18 108.9(2) . . ?
O5 C17 C19 107.2(2) . . ?
C18 C17 C19 111.0(3) . . ?
O5 C17 C20 108.7(2) . . ?
C18 C17 C20 111.3(3) . . ?
C19 C17 C20 109.6(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 C22 108.8(3) . . ?
O6 C21 C24 108.3(2) . . ?
C22 C21 C24 110.5(3) . . ?
O6 C21 C23 108.0(3) . . ?
C22 C21 C23 112.2(4) . . ?
C24 C21 C23 108.9(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 C26 111.5(4) . . ?
O7 C25 C28 112.0(4) . . ?
C26 C25 C28 96.5(4) . . ?
O7 C25 C27 111.3(3) . . ?
C26 C25 C27 112.8(4) . . ?
C28 C25 C27 111.9(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C29 C30 109.7(4) . . ?
O8 C29 C31 108.7(3) . . ?
C30 C29 C31 112.7(4) . . ?
O8 C29 C32 107.7(5) . . ?
C30 C29 C32 111.6(5) . . ?
C31 C29 C32 106.3(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
O2 Al1 O1 C1 -83.1(18) . . . . ?
O3 Al1 O1 C1 49.0(19) . . . . ?
O4 Al1 O1 C1 146.0(18) . . . . ?
Mg1 Al1 O1 C1 98.9(18) . . . . ?
O1 Al1 O2 C5 -8.3(5) . . . . ?
O3 Al1 O2 C5 -143.6(5) . . . . ?
O4 Al1 O2 C5 123.2(5) . . . . ?
Mg1 Al1 O2 C5 170.0(4) . . . . ?
O1 Al1 O3 C9 -71.3(3) . . . . ?
O2 Al1 O3 C9 65.0(3) . . . . ?
O4 Al1 O3 C9 175.8(2) . . . . ?
Mg1 Al1 O3 C9 169.8(3) . . . . ?
O1 Al1 O3 Mg1 118.84(14) . . . . ?
O2 Al1 O3 Mg1 -104.83(12) . . . . ?
O4 Al1 O3 Mg1 5.94(9) . . . . ?
O1 Al1 O4 C13 56.4(3) . . . . ?
O2 Al1 O4 C13 -78.2(2) . . . . ?
O3 Al1 O4 C13 173.2(2) . . . . ?
Mg1 Al1 O4 C13 179.2(2) . . . . ?
O1 Al1 O4 Mg1 -122.82(15) . . . . ?
O2 Al1 O4 Mg1 102.61(11) . . . . ?
O3 Al1 O4 Mg1 -5.96(9) . . . . ?
O8 Al2 O5 C17 -74.6(2) . . . . ?
O7 Al2 O5 C17 60.5(2) . . . . ?
O6 Al2 O5 C17 171.3(2) . . . . ?
Mg1 Al2 O5 C17 173.5(2) . . . . ?
O8 Al2 O5 Mg1 111.83(14) . . . . ?
O7 Al2 O5 Mg1 -113.03(11) . . . . ?
O6 Al2 O5 Mg1 -2.20(8) . . . . ?
O8 Al2 O6 C21 70.3(3) . . . . ?
O7 Al2 O6 C21 -66.0(3) . . . . ?
O5 Al2 O6 C21 -174.8(2) . . . . ?
Mg1 Al2 O6 C21 -177.0(3) . . . . ?
O8 Al2 O6 Mg1 -112.70(15) . . . . ?
O7 Al2 O6 Mg1 110.96(12) . . . . ?
O5 Al2 O6 Mg1 2.19(8) . . . . ?
O8 Al2 O7 C25 0.7(5) . . . . ?
O6 Al2 O7 C25 134.5(4) . . . . ?
O5 Al2 O7 C25 -132.3(4) . . . . ?
Mg1 Al2 O7 C25 -178.4(4) . . . . ?
Al1 O1 C1 C4 -78.1(19) . . . . ?
Al1 O1 C1 C3 162.1(17) . . . . ?
Al1 O1 C1 C2 42.6(19) . . . . ?
Al1 O2 C5 C7 -31.5(6) . . . . ?
Al1 O2 C5 C6 90.6(5) . . . . ?
Al1 O2 C5 C8 -151.3(4) . . . . ?
Al1 O3 C9 C10 36.9(5) . . . . ?
Mg1 O3 C9 C10 -156.4(4) . . . . ?
Al1 O3 C9 C12 163.1(4) . . . . ?
Mg1 O3 C9 C12 -30.2(5) . . . . ?
Al1 O3 C9 C11 -81.0(4) . . . . ?
Mg1 O3 C9 C11 85.8(4) . . . . ?
Al1 O4 C13 C16 154.9(2) . . . . ?
Mg1 O4 C13 C16 -26.2(3) . . . . ?
Al1 O4 C13 C15 34.1(3) . . . . ?
Mg1 O4 C13 C15 -147.0(2) . . . . ?
Al1 O4 C13 C14 -85.1(3) . . . . ?
Mg1 O4 C13 C14 93.8(3) . . . . ?
Al2 O5 C17 C18 44.5(3) . . . . ?
Mg1 O5 C17 C18 -144.0(3) . . . . ?
Al2 O5 C17 C19 164.7(2) . . . . ?
Mg1 O5 C17 C19 -23.9(3) . . . . ?
Al2 O5 C17 C20 -76.9(3) . . . . ?
Mg1 O5 C17 C20 94.6(3) . . . . ?
Al2 O6 C21 C22 -69.2(4) . . . . ?
Mg1 O6 C21 C22 114.7(3) . . . . ?
Al2 O6 C21 C24 170.6(2) . . . . ?
Mg1 O6 C21 C24 -5.5(4) . . . . ?
Al2 O6 C21 C23 52.9(4) . . . . ?
Mg1 O6 C21 C23 -123.2(3) . . . . ?
Al2 O7 C25 C26 -175.8(4) . . . . ?
Al2 O7 C25 C28 77.3(6) . . . . ?
Al2 O7 C25 C27 -48.8(6) . . . . ?

