# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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#######################################################################

data_cs80hklf4_1
_database_code_depnum_ccdc_archive 'CCDC 1853436'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H60 Al2 Mg O5'
_chemical_formula_weight         531.01

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'
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.554(3)
_cell_length_b                   12.015(4)
_cell_length_c                   15.069(5)
_cell_angle_alpha                90.875(6)
_cell_angle_beta                 92.171(6)
_cell_angle_gamma                104.872(6)
_cell_volume                     1670.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4570
_cell_measurement_theta_min      2.440
_cell_measurement_theta_max      24.86

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.157
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.59788
_exptl_absorpt_correction_T_max  0.74537
_exptl_absorpt_process_details   Twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6875
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_av_R_equivalents  0.059
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6875
_reflns_number_gt                4676
_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.
;
_vrf_PLAT906_cs80hklf4_1         
;
PROBLEM: Large K value in the Analysis of Variance  18.549 Check 
RESPONSE: Bad quality and twinning (see cif file, refinement details).
;
_vrf_PLAT413_cs80hklf4_1         
;
PROBLEM: Short Inter XH3 .. XHn     H18C ..H3C   1.90 Ang.  
RESPONSE: Short intermolecular distances, caused by the disorder
          of THF.
;
_computing_data_collection       'Bruker COSMO'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0814P)²+3.0632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6875
_refine_ls_number_parameters     377
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1946
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_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_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
C1 C 0.8480(5) 0.4564(3) 0.3198(3) 0.0430(10) Uani 1 1 d . U . . .
H1A H 0.9156 0.4810 0.3721 0.052 Uiso 0.788(13) 1 calc R U P A 1
H1B H 0.7597 0.4008 0.3393 0.052 Uiso 0.788(13) 1 calc R U P A 1
H1C H 0.8938 0.4527 0.3794 0.052 Uiso 0.212(13) 1 calc R U P A 2
H1D H 0.7429 0.4191 0.3212 0.052 Uiso 0.212(13) 1 calc R U P A 2
C4 C 0.8940(5) 0.4563(4) 0.1679(3) 0.0401(10) Uani 1 1 d . U . . .
H4A H 0.7999 0.4156 0.1386 0.048 Uiso 0.788(13) 1 calc R U P A 1
H4B H 0.9724 0.4535 0.1275 0.048 Uiso 0.788(13) 1 calc R U P A 1
H4C H 0.8560 0.3963 0.1211 0.048 Uiso 0.212(13) 1 calc R U P A 2
H4D H 0.9862 0.5072 0.1490 0.048 Uiso 0.212(13) 1 calc R U P A 2
C5 C 0.6659(4) 0.1680(4) 0.1792(3) 0.0402(10) Uani 1 1 d . . . . .
H5A H 0.6515 0.2397 0.2061 0.048 Uiso 1 1 calc R U . . .
H5B H 0.6267 0.1034 0.2188 0.048 Uiso 1 1 calc R U . . .
C6 C 0.5920(5) 0.1451(4) 0.0878(3) 0.0513(12) Uani 1 1 d . . . . .
H6A H 0.4936 0.0929 0.0905 0.062 Uiso 1 1 calc R U . . .
H6B H 0.5850 0.2177 0.0600 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6881(6) 0.0901(5) 0.0387(4) 0.0713(17) Uani 1 1 d . . . . .
H7A H 0.6813 0.1049 -0.0255 0.086 Uiso 1 1 calc R U . . .
H7B H 0.6610 0.0059 0.0471 0.086 Uiso 1 1 calc R U . . .
C8 C 0.8365(5) 0.1421(5) 0.0757(3) 0.0545(13) Uani 1 1 d . . . . .
H8A H 0.8948 0.0848 0.0757 0.065 Uiso 1 1 calc R U . . .
H8B H 0.8855 0.2085 0.0403 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1724(5) 0.0701(4) 0.2315(3) 0.0459(11) Uani 1 1 d . . . . .
H9A H 1.2407 0.0694 0.2825 0.055 Uiso 1 1 calc R U . . .
H9B H 1.2211 0.1277 0.1888 0.055 Uiso 1 1 calc R U . . .
C10 C 1.1217(6) -0.0474(4) 0.1877(3) 0.0583(14) Uani 1 1 d . . . . .
H10A H 1.0835 -0.0431 0.1263 0.070 Uiso 1 1 calc R U . . .
H10B H 1.2006 -0.0870 0.1869 0.070 Uiso 1 1 calc R U . . .
C11 C 1.0039(6) -0.1065(4) 0.2471(4) 0.0591(14) Uani 1 1 d . . . . .
H11A H 1.0446 -0.1402 0.2983 0.071 Uiso 1 1 calc R U . . .
H11B H 0.9314 -0.1685 0.2140 0.071 Uiso 1 1 calc R U . . .
C12 C 0.9358(6) -0.0124(3) 0.2779(4) 0.0549(13) Uani 1 1 d . . . . .
H12A H 0.8433 -0.0174 0.2441 0.066 Uiso 1 1 calc R U . . .
H12B H 0.9166 -0.0189 0.3419 0.066 Uiso 1 1 calc R U . . .
C13 C 1.2028(4) 0.2700(3) 0.4212(2) 0.0330(9) Uani 1 1 d . . . . .
H13A H 1.2686 0.2247 0.3999 0.040 Uiso 1 1 calc R U . . .
H13B H 1.1217 0.2181 0.4512 0.040 Uiso 1 1 calc R U . . .
C14 C 1.2836(5) 0.3679(4) 0.4832(3) 0.0460(11) Uani 1 1 d . . . . .
H14A H 1.2167 0.3926 0.5231 0.055 Uiso 1 1 calc R U . . .
H14B H 1.3600 0.3455 0.5195 0.055 Uiso 1 1 calc R U . . .
C15 C 1.3479(5) 0.4609(4) 0.4205(3) 0.0474(11) Uani 1 1 d . . . . .
H15A H 1.4374 0.4488 0.3956 0.057 Uiso 1 1 calc R U . . .
H15B H 1.3701 0.5379 0.4502 0.057 Uiso 1 1 calc R U . . .
C16 C 1.2287(5) 0.4479(3) 0.3494(3) 0.0534(13) Uani 1 1 d . . . . .
H16A H 1.1642 0.4978 0.3635 0.064 Uiso 1 1 calc R U . . .
H16B H 1.2700 0.4692 0.2909 0.064 Uiso 1 1 calc R U . . .
C17 C 1.2380(5) 0.5061(4) 0.0569(3) 0.0514(12) Uani 1 1 d . . . . .
H17A H 1.2326 0.5550 0.1087 0.077 Uiso 1 1 calc R U . . .
H17B H 1.1513 0.4980 0.0180 0.077 Uiso 1 1 calc R U . . .
H17C H 1.3244 0.5416 0.0244 0.077 Uiso 1 1 calc R U . . .
C18 C 1.4290(6) 0.3693(6) 0.1718(4) 0.0764(17) Uani 1 1 d . . . . .
H18A H 1.4235 0.2988 0.2048 0.115 Uiso 1 1 calc R U . . .
H18B H 1.4399 0.4345 0.2137 0.115 Uiso 1 1 calc R U . . .
H18C H 1.5126 0.3836 0.1339 0.115 Uiso 1 1 calc R U . . .
C19 C 1.2214(6) 0.2331(4) -0.0009(3) 0.0539(12) Uani 1 1 d . . . . .
H19A H 1.1235 0.2203 -0.0280 0.081 Uiso 1 1 calc R U . . .
H19B H 1.2340 0.1608 0.0230 0.081 Uiso 1 1 calc R U . . .
H19C H 1.2929 0.2602 -0.0460 0.081 Uiso 1 1 calc R U . . .
C20 C 0.8764(7) 0.2992(5) 0.5354(4) 0.0711(16) Uani 1 1 d . . . . .
H20A H 0.9085 0.3729 0.5059 0.107 Uiso 1 1 calc R U . . .
H20B H 0.9609 0.2766 0.5603 0.107 Uiso 1 1 calc R U . . .
H20C H 0.8126 0.3071 0.5832 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5726(5) 0.1972(4) 0.4226(3) 0.0526(12) Uani 1 1 d . . . . .
H21A H 0.5110 0.1682 0.4721 0.079 Uiso 1 1 calc R U . . .
H21B H 0.5329 0.1524 0.3683 0.079 Uiso 1 1 calc R U . . .
H21C H 0.5756 0.2784 0.4139 0.079 Uiso 1 1 calc R U . . .
C22 C 0.7813(5) 0.0284(4) 0.4935(3) 0.0503(12) Uani 1 1 d . . . . .
H22A H 0.8828 0.0281 0.5051 0.075 Uiso 1 1 calc R U . . .
H22B H 0.7369 -0.0311 0.4484 0.075 Uiso 1 1 calc R U . . .
H22C H 0.7289 0.0127 0.5485 0.075 Uiso 1 1 calc R U . . .
Al1 Al 1.24952(13) 0.35143(11) 0.09706(8) 0.0361(3) Uani 1 1 d . . . . .
Al2 Al 0.77166(12) 0.18221(10) 0.44976(8) 0.0329(3) Uani 1 1 d . . . . .
Mg1 Mg 0.98421(12) 0.25219(9) 0.25851(7) 0.0217(3) Uani 1 1 d . . . . .
O1 O 0.9159(3) 0.4040(2) 0.25213(16) 0.0299(6) Uani 1 1 d . . . . .
O2 O 0.8190(3) 0.1792(2) 0.16565(16) 0.0324(6) Uani 1 1 d . . . . .
O3 O 1.0412(3) 0.0956(2) 0.26102(18) 0.0324(6) Uani 1 1 d . . . . .
O4 O 1.1493(3) 0.32771(19) 0.34830(16) 0.0278(6) Uani 1 1 d . . . . .
C2 C 0.8100(12) 0.5580(7) 0.2796(5) 0.055(2) Uani 0.788(13) 1 d . U P A 1
H2A H 0.8417 0.6269 0.3195 0.066 Uiso 0.788(13) 1 calc R U P A 1
H2B H 0.7042 0.5423 0.2667 0.066 Uiso 0.788(13) 1 calc R U P A 1
C3 C 0.8960(10) 0.5753(5) 0.1905(4) 0.051(2) Uani 0.788(13) 1 d . U P A 1
H3A H 0.8456 0.6095 0.1438 0.061 Uiso 0.788(13) 1 calc R U P A 1
H3B H 0.9962 0.6239 0.2008 0.061 Uiso 0.788(13) 1 calc R U P A 1
C2A C 0.876(3) 0.582(3) 0.289(2) 0.043(6) Uani 0.212(13) 1 d . U P A 2
H2C H 0.9796 0.6202 0.2826 0.051 Uiso 0.212(13) 1 calc R U P A 2
H2D H 0.8283 0.6299 0.3249 0.051 Uiso 0.212(13) 1 calc R U P A 2
C3A C 0.780(3) 0.528(2) 0.1860(13) 0.045(6) Uani 0.212(13) 1 d . U P A 2
H3C H 0.6800 0.4801 0.1934 0.054 Uiso 0.212(13) 1 calc R U P A 2
H3D H 0.7798 0.5891 0.1423 0.054 Uiso 0.212(13) 1 calc R U P A 2
O5 O 0.4665(4) 0.8972(3) 0.2122(2) 0.0624(9) Uani 1 1 d D U . . .
C23 C 0.4761(11) 0.8797(8) 0.3051(5) 0.0619(17) Uani 0.724(12) 1 d D U P B 1
H23A H 0.3795 0.8685 0.3305 0.074 Uiso 0.724(12) 1 calc R U P B 1
H23B H 0.5432 0.9476 0.3352 0.074 Uiso 0.724(12) 1 calc R U P B 1
C24 C 0.5314(11) 0.7742(7) 0.3186(5) 0.0631(17) Uani 0.724(12) 1 d . U P B 1
H24A H 0.6279 0.7945 0.3499 0.076 Uiso 0.724(12) 1 calc R U P B 1
H24B H 0.4636 0.7166 0.3534 0.076 Uiso 0.724(12) 1 calc R U P B 1
C25 C 0.5403(11) 0.7295(8) 0.2278(7) 0.0652(17) Uani 0.724(12) 1 d . U P B 1
H25A H 0.4872 0.6471 0.2222 0.078 Uiso 0.724(12) 1 calc R U P B 1
H25B H 0.6427 0.7371 0.2138 0.078 Uiso 0.724(12) 1 calc R U P B 1
C26 C 0.4739(11) 0.7989(7) 0.1666(6) 0.0640(18) Uani 0.724(12) 1 d D U P B 1
H26A H 0.5336 0.8193 0.1141 0.077 Uiso 0.724(12) 1 calc R U P B 1
H26B H 0.3756 0.7543 0.1460 0.077 Uiso 0.724(12) 1 calc R U P B 1
C23A C 0.418(3) 0.8641(18) 0.3009(12) 0.062(2) Uani 0.276(12) 1 d D U P B 2
H23C H 0.4765 0.9177 0.3467 0.074 Uiso 0.276(12) 1 calc R U P B 2
H23D H 0.3145 0.8638 0.3059 0.074 Uiso 0.276(12) 1 calc R U P B 2
C24A C 0.437(3) 0.7484(16) 0.3105(13) 0.065(2) Uani 0.276(12) 1 d D U P B 2
H24C H 0.5058 0.7490 0.3616 0.078 Uiso 0.276(12) 1 calc R U P B 2
H24D H 0.3432 0.6953 0.3240 0.078 Uiso 0.276(12) 1 calc R U P B 2
C25A C 0.491(3) 0.706(2) 0.2337(15) 0.063(2) Uani 0.276(12) 1 d D U P B 2
H25C H 0.4503 0.6219 0.2224 0.075 Uiso 0.276(12) 1 calc R U P B 2
H25D H 0.5980 0.7264 0.2327 0.075 Uiso 0.276(12) 1 calc R U P B 2
C26A C 0.421(3) 0.7793(14) 0.1759(16) 0.058(2) Uani 0.276(12) 1 d D U P B 2
H26C H 0.4525 0.7769 0.1142 0.070 Uiso 0.276(12) 1 calc R U P B 2
H26D H 0.3145 0.7507 0.1755 0.070 Uiso 0.276(12) 1 calc R U P B 2
H2 H 0.852(4) 0.201(3) 0.353(2) 0.024(9) Uiso 1 1 d . . . . .
H1 H 1.111(4) 0.305(3) 0.160(2) 0.033(10) Uiso 1 1 d . . . . .


_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
C1 O1 1.449(5) . ?
C1 C2 1.491(8) . ?
C1 C2A 1.54(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C4 O1 1.456(4) . ?
C4 C3 1.460(7) . ?
C4 C3A 1.59(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C5 O2 1.457(5) . ?
C5 C6 1.512(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.474(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.478(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.450(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O3 1.449(5) . ?
C9 C10 1.503(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.502(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O3 1.456(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O4 1.453(4) . ?
C13 C14 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.511(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.448(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 Al1 1.992(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Al1 1.978(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Al1 1.996(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Al2 1.941(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Al2 1.984(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Al2 1.994(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Al1 H1 1.64(4) . ?
Al2 H2 1.67(4) . ?
Mg1 O4 2.052(2) . ?
Mg1 O2 2.075(3) . ?
Mg1 O3 2.089(3) . ?
Mg1 O1 2.091(3) . ?
Mg1 H2 1.94(4) . ?
Mg1 H1 1.96(4) . ?
C2 C3 1.589(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2A C3A 1.80(4) . ?
C2A H2C 0.9900 . ?
C2A H2D 0.9900 . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
O5 C26 1.376(8) . ?
O5 C23 1.423(8) . ?
O5 C23A 1.459(16) . ?
O5 C26A 1.461(16) . ?
C23 C24 1.507(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.476(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.484(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C23A C24A 1.458(17) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.423(18) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.505(18) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A H26C 0.9900 . ?
C26A H26D 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
O1 C1 C2 107.1(4) . . ?
O1 C1 C2A 102.1(12) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
O1 C1 H1C 111.3 . . ?
C2A C1 H1C 111.3 . . ?
O1 C1 H1D 111.3 . . ?
C2A C1 H1D 111.3 . . ?
H1C C1 H1D 109.2 . . ?
O1 C4 C3 105.4(4) . . ?
O1 C4 C3A 105.4(8) . . ?
O1 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
O1 C4 H4C 110.7 . . ?
C3A C4 H4C 110.7 . . ?
O1 C4 H4D 110.7 . . ?
C3A C4 H4D 110.7 . . ?
H4C C4 H4D 108.8 . . ?
O2 C5 C6 105.4(3) . . ?
O2 C5 H5A 110.7 . . ?
C6 C5 H5A 110.7 . . ?
O2 C5 H5B 110.7 . . ?
C6 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C7 C6 C5 103.2(4) . . ?
C7 C6 H6A 111.1 . . ?
C5 C6 H6A 111.1 . . ?
C7 C6 H6B 111.1 . . ?
C5 C6 H6B 111.1 . . ?
H6A C6 H6B 109.1 . . ?
C6 C7 C8 106.1(4) . . ?
C6 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
C6 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
O2 C8 C7 105.5(4) . . ?
O2 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
O3 C9 C10 104.5(4) . . ?
O3 C9 H9A 110.9 . . ?
C10 C9 H9A 110.9 . . ?
O3 C9 H9B 110.9 . . ?
C10 C9 H9B 110.9 . . ?
H9A C9 H9B 108.9 . . ?
C11 C10 C9 101.8(4) . . ?
C11 C10 H10A 111.4 . . ?
C9 C10 H10A 111.4 . . ?
C11 C10 H10B 111.4 . . ?
C9 C10 H10B 111.4 . . ?
H10A C10 H10B 109.3 . . ?
C10 C11 C12 104.9(4) . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.8 . . ?
O3 C12 C11 105.5(4) . . ?
O3 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
O3 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
O4 C13 C14 103.9(3) . . ?
O4 C13 H13A 111.0 . . ?
C14 C13 H13A 111.0 . . ?
O4 C13 H13B 111.0 . . ?
C14 C13 H13B 111.0 . . ?
H13A C13 H13B 109.0 . . ?
C15 C14 C13 102.9(3) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.1 . . ?
C14 C15 C16 102.5(3) . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
O4 C16 C15 105.9(3) . . ?
O4 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
O4 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
Al1 C17 H17A 109.5 . . ?
Al1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al2 C20 H20A 109.5 . . ?
Al2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al2 C21 H21A 109.5 . . ?
Al2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Al2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Al2 C22 H22A 109.5 . . ?
Al2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Al2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 Al1 C17 108.8(2) . . ?
C18 Al1 C19 114.8(3) . . ?
C17 Al1 C19 114.0(2) . . ?
C18 Al1 H1 108.0(13) . . ?
C17 Al1 H1 106.1(13) . . ?
C19 Al1 H1 104.7(13) . . ?
C20 Al2 C21 111.7(3) . . ?
C20 Al2 C22 108.4(2) . . ?
C21 Al2 C22 114.6(2) . . ?
C20 Al2 H2 109.9(12) . . ?
C21 Al2 H2 104.6(12) . . ?
C22 Al2 H2 107.5(12) . . ?
O4 Mg1 O2 178.60(11) . . ?
O4 Mg1 O3 92.06(11) . . ?
O2 Mg1 O3 88.79(11) . . ?
O4 Mg1 O1 91.18(10) . . ?
O2 Mg1 O1 87.97(11) . . ?
O3 Mg1 O1 176.67(11) . . ?
O4 Mg1 H2 91.7(10) . . ?
O2 Mg1 H2 89.4(10) . . ?
O3 Mg1 H2 89.7(10) . . ?
O1 Mg1 H2 89.5(10) . . ?
O4 Mg1 H1 90.4(11) . . ?
O2 Mg1 H1 88.5(11) . . ?
O3 Mg1 H1 91.5(11) . . ?
O1 Mg1 H1 89.2(11) . . ?
H2 Mg1 H1 177.5(14) . . ?
C1 O1 C4 107.8(3) . . ?
C1 O1 Mg1 128.3(2) . . ?
C4 O1 Mg1 122.0(2) . . ?
C8 O2 C5 109.4(3) . . ?
C8 O2 Mg1 126.3(2) . . ?
C5 O2 Mg1 124.0(2) . . ?
C9 O3 C12 108.7(3) . . ?
C9 O3 Mg1 128.5(2) . . ?
C12 O3 Mg1 121.8(3) . . ?
C16 O4 C13 109.6(3) . . ?
C16 O4 Mg1 124.8(2) . . ?
C13 O4 Mg1 125.5(2) . . ?
C1 C2 C3 103.6(6) . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 100.6(5) . . ?
C4 C3 H3A 111.7 . . ?
C2 C3 H3A 111.7 . . ?
C4 C3 H3B 111.7 . . ?
C2 C3 H3B 111.7 . . ?
H3A C3 H3B 109.4 . . ?
C1 C2A C3A 88.8(18) . . ?
C1 C2A H2C 113.8 . . ?
C3A C2A H2C 113.8 . . ?
C1 C2A H2D 113.8 . . ?
C3A C2A H2D 113.8 . . ?
H2C C2A H2D 111.1 . . ?
C4 C3A C2A 89.5(15) . . ?
C4 C3A H3C 113.7 . . ?
C2A C3A H3C 113.7 . . ?
C4 C3A H3D 113.7 . . ?
C2A C3A H3D 113.7 . . ?
H3C C3A H3D 111.0 . . ?
C26 O5 C23 109.5(6) . . ?
C23A O5 C26A 93.8(14) . . ?
O5 C23 C24 107.8(6) . . ?
O5 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
O5 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 104.4(6) . . ?
C25 C24 H24A 110.9 . . ?
C23 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C23 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
C24 C25 C26 106.8(7) . . ?
C24 C25 H25A 110.4 . . ?
C26 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
O5 C26 C25 107.9(7) . . ?
O5 C26 H26A 110.1 . . ?
C25 C26 H26A 110.1 . . ?
O5 C26 H26B 110.1 . . ?
C25 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C24A C23A O5 104.5(14) . . ?
C24A C23A H23C 110.8 . . ?
O5 C23A H23C 110.8 . . ?
C24A C23A H23D 110.8 . . ?
O5 C23A H23D 110.8 . . ?
H23C C23A H23D 108.9 . . ?
C25A C24A C23A 113.6(17) . . ?
C25A C24A H24C 108.8 . . ?
C23A C24A H24C 108.8 . . ?
C25A C24A H24D 108.8 . . ?
C23A C24A H24D 108.8 . . ?
H24C C24A H24D 107.7 . . ?
C24A C25A C26A 90.2(18) . . ?
C24A C25A H25C 113.6 . . ?
C26A C25A H25C 113.6 . . ?
C24A C25A H25D 113.6 . . ?
C26A C25A H25D 113.6 . . ?
H25C C25A H25D 110.9 . . ?
O5 C26A C25A 107.9(15) . . ?
O5 C26A H26C 110.1 . . ?
C25A C26A H26C 110.1 . . ?
O5 C26A H26D 110.1 . . ?
C25A C26A H26D 110.1 . . ?
H26C C26A H26D 108.4 . . ?
Al1 H1 Mg1 166(2) . . ?
Al2 H2 Mg1 165(2) . . ?



_refine_diff_density_max         0.630
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.076


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
####################################################################### 
# 
# 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_mo_mk012_0ma_3
_database_code_depnum_ccdc_archive 'CCDC 1853438'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H40 Al2 Mg O4'
_chemical_formula_weight         350.73

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.8880(4)
_cell_length_b                   8.6400(2)
_cell_length_c                   14.9623(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2312.46(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    402
_cell_measurement_theta_min      2.362
_cell_measurement_theta_max      30.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.819
_exptl_crystal_size_mid          0.608
_exptl_crystal_size_min          0.483
_exptl_absorpt_coefficient_mu    0.162
_shelx_estimated_absorpt_T_min   0.878
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8190
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'

_diffrn_measurement_device_type  'Bruker APEX II DUO'

_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32549
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.277
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5493
_reflns_number_gt                5337
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.920
_reflns_Friedel_fraction_full    0.969

_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.
 
 We used a very big crystal because the compound 
 melted and decomposes very fast at room temperature. 
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.2691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2400 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5493
_refine_ls_number_parameters     212
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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_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
C1 C 0.28223(11) 0.4810(2) 0.33831(13) 0.0369(4) Uani 1 1 d . . . . .
H1A H 0.2732 0.3693 0.3359 0.055 Uiso 1 1 calc R U . . .
H1B H 0.3000 0.5094 0.3981 0.055 Uiso 1 1 calc R U . . .
H1C H 0.3201 0.5091 0.2938 0.055 Uiso 1 1 calc R U . . .
C2 C 0.18389(11) 0.5331(2) 0.23278(12) 0.0315(4) Uani 1 1 d . . . . .
H2A H 0.1528 0.4382 0.2337 0.038 Uiso 1 1 calc R U . . .
H2B H 0.2246 0.5186 0.1888 0.038 Uiso 1 1 calc R U . . .
C3 C 0.13736(11) 0.6697(2) 0.20796(11) 0.0317(4) Uani 1 1 d . . . . .
H3A H 0.1698 0.7575 0.1907 0.038 Uiso 1 1 calc R U . . .
H3B H 0.1047 0.6439 0.1567 0.038 Uiso 1 1 calc R U . . .
C5 C 0.03188(11) 0.8109(3) 0.26277(13) 0.0368(4) Uani 1 1 d . . . . .
H5A H 0.0511 0.9047 0.2339 0.055 Uiso 1 1 calc R U . . .
H5B H 0.0052 0.8392 0.3176 0.055 Uiso 1 1 calc R U . . .
H5C H -0.0024 0.7576 0.2220 0.055 Uiso 1 1 calc R U . . .
C6 C 0.00584(11) 0.4392(2) 0.38173(17) 0.0426(4) Uani 1 1 d . . . . .
H6A H -0.0067 0.3292 0.3764 0.064 Uiso 1 1 calc R U . . .
H6B H 0.0039 0.4877 0.3226 0.064 Uiso 1 1 calc R U . . .
H6C H -0.0301 0.4900 0.4215 0.064 Uiso 1 1 calc R U . . .
C7 C 0.08462(13) 0.3864(2) 0.50449(13) 0.0401(5) Uani 1 1 d . . . . .
H7A H 0.0703 0.2759 0.5017 0.048 Uiso 1 1 calc R U . . .
H7B H 0.0505 0.4398 0.5464 0.048 Uiso 1 1 calc R U . . .
C8 C 0.16304(13) 0.4017(2) 0.53535(13) 0.0403(5) Uani 1 1 d . . . . .
H8A H 0.1668 0.3730 0.5993 0.048 Uiso 1 1 calc R U . . .
H8B H 0.1958 0.3318 0.5005 0.048 Uiso 1 1 calc R U . . .
C9 C 0.24785(12) 0.6044(3) 0.57698(14) 0.0416(5) Uani 1 1 d . . . . .
H9A H 0.2333 0.6017 0.6401 0.062 Uiso 1 1 calc R U . . .
H9B H 0.2634 0.7096 0.5610 0.062 Uiso 1 1 calc R U . . .
H9C H 0.2895 0.5328 0.5670 0.062 Uiso 1 1 calc R U . . .
C10 C -0.04485(12) 1.0064(3) 0.48992(17) 0.0447(5) Uani 1 1 d . . . . .
H10A H -0.0626 1.0844 0.5324 0.067 Uiso 1 1 calc R U . . .
H10B H -0.0874 0.9466 0.4675 0.067 Uiso 1 1 calc R U . . .
H10C H -0.0197 1.0578 0.4399 0.067 Uiso 1 1 calc R U . . .
C11 C -0.02440(15) 0.7151(3) 0.62964(16) 0.0532(6) Uani 1 1 d . . . . .
H11A H -0.0512 0.7704 0.6769 0.080 Uiso 1 1 calc R U . . .
H11B H 0.0130 0.6465 0.6565 0.080 Uiso 1 1 calc R U . . .
H11C H -0.0599 0.6534 0.5947 0.080 Uiso 1 1 calc R U . . .
C12 C 0.11218(11) 0.9703(2) 0.60808(14) 0.0381(4) Uani 1 1 d . . . . .
H12A H 0.1415 1.0253 0.5628 0.057 Uiso 1 1 calc R U . . .
H12B H 0.1437 0.8927 0.6374 0.057 Uiso 1 1 calc R U . . .
H12C H 0.0939 1.0442 0.6527 0.057 Uiso 1 1 calc R U . . .
C13 C 0.33132(11) 0.8849(2) 0.29628(13) 0.0374(4) Uani 1 1 d . . . . .
H13A H 0.3574 0.9687 0.2650 0.056 Uiso 1 1 calc R U . . .
H13B H 0.3059 0.8187 0.2526 0.056 Uiso 1 1 calc R U . . .
H13C H 0.3676 0.8232 0.3301 0.056 Uiso 1 1 calc R U . . .
C14 C 0.30659(10) 1.0763(2) 0.48290(12) 0.0298(4) Uani 1 1 d . . . . .
H14A H 0.3397 1.0020 0.5126 0.045 Uiso 1 1 calc R U . . .
H14B H 0.2687 1.1123 0.5253 0.045 Uiso 1 1 calc R U . . .
H14C H 0.3359 1.1647 0.4616 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1689(19) 1.096(4) 0.328(2) 0.048(3) Uani 0.47(4) 1 d . . P A 1
H15A H 0.1242 1.0766 0.3643 0.072 Uiso 0.47(4) 1 calc R U P A 1
H15B H 0.1599 1.0636 0.2666 0.072 Uiso 0.47(4) 1 calc R U P A 1
H15C H 0.1807 1.2070 0.3295 0.072 Uiso 0.47(4) 1 calc R U P A 1
C15A C 0.1815(18) 1.096(3) 0.317(2) 0.048(3) Uani 0.53(4) 1 d . . P A 2
H15D H 0.1458 1.1384 0.3602 0.072 Uiso 0.53(4) 1 calc R U P A 2
H15E H 0.2059 1.1816 0.2851 0.072 Uiso 0.53(4) 1 calc R U P A 2
H15F H 0.1551 1.0304 0.2740 0.072 Uiso 0.53(4) 1 calc R U P A 2
H1 H 0.2146(12) 0.827(2) 0.4220(15) 0.032(5) Uiso 1 1 d . . . . .
H2 H 0.0616(13) 0.756(3) 0.4668(16) 0.048(7) Uiso 1 1 d . . . . .
Mg1 Mg 0.14118(3) 0.66644(6) 0.40969(3) 0.01798(11) Uani 1 1 d . . . . .
Al1 Al 0.02602(3) 0.86652(6) 0.55026(3) 0.02308(11) Uani 1 1 d . . . . .
Al2 Al 0.25667(3) 0.97426(5) 0.37958(3) 0.02366(11) Uani 1 1 d . . . . .
O1 O 0.18598(7) 0.55969(15) 0.52297(8) 0.0295(3) Uani 1 1 d . . . . .
O2 O 0.07964(7) 0.45475(13) 0.41788(8) 0.0272(2) Uani 1 1 d . . . . .
O3 O 0.21437(6) 0.56168(14) 0.31956(7) 0.0253(2) Uani 1 1 d . . . . .
O4 O 0.09291(6) 0.71051(13) 0.28431(7) 0.0234(2) Uani 1 1 d . . . . .


_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
C1 O3 1.428(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O3 1.430(2) . ?
C2 C3 1.491(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O4 1.436(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 O4 1.431(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O2 1.433(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O2 1.427(2) . ?
C7 C8 1.483(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O1 1.437(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O1 1.424(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Al1 1.971(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Al1 1.984(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Al1 1.982(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Al2 1.983(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al2 1.9911(17) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Al2 2.04(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A Al2 1.95(3) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
Mg1 O3 2.0860(12) . ?
Mg1 O1 2.0895(12) . ?
Mg1 O4 2.1000(12) . ?
Mg1 O2 2.1383(12) . ?
Mg1 H1 1.92(2) . ?
Mg1 H2 1.83(2) . ?
Al1 H2 1.70(2) . ?
Al2 H1 1.61(2) . ?

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
O3 C1 H1A 109.5 . . ?
O3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 107.58(14) . . ?
O3 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
O3 C2 H2B 110.2 . . ?
C3 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O4 C3 C2 107.78(14) . . ?
O4 C3 H3A 110.1 . . ?
C2 C3 H3A 110.1 . . ?
O4 C3 H3B 110.1 . . ?
C2 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
O4 C5 H5A 109.5 . . ?
O4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 C8 107.76(16) . . ?
O2 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
O2 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O1 C8 C7 108.33(15) . . ?
O1 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O1 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C11 H11A 109.5 . . ?
Al1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Al1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Al1 C12 H12A 109.5 . . ?
Al1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Al1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al2 C13 H13A 109.5 . . ?
Al2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al2 C14 H14A 109.5 . . ?
Al2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al2 C15 H15A 109.5 . . ?
Al2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al2 C15A H15D 109.5 . . ?
Al2 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Al2 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O3 Mg1 O1 95.29(5) . . ?
O3 Mg1 O4 76.07(5) . . ?
O1 Mg1 O4 164.24(5) . . ?
O3 Mg1 O2 89.37(5) . . ?
O1 Mg1 O2 76.90(5) . . ?
O4 Mg1 O2 89.69(5) . . ?
O3 Mg1 H1 86.9(6) . . ?
O1 Mg1 H1 88.8(6) . . ?
O4 Mg1 H1 103.7(6) . . ?
O2 Mg1 H1 164.8(6) . . ?
O3 Mg1 H2 166.5(8) . . ?
O1 Mg1 H2 96.1(8) . . ?
O4 Mg1 H2 91.2(8) . . ?
O2 Mg1 H2 86.2(8) . . ?
H1 Mg1 H2 100.5(10) . . ?
C10 Al1 C12 115.01(10) . . ?
C10 Al1 C11 112.73(12) . . ?
C12 Al1 C11 113.00(11) . . ?
C10 Al1 H2 104.4(8) . . ?
C12 Al1 H2 106.5(8) . . ?
C11 Al1 H2 103.9(8) . . ?
C15A Al2 C13 111.9(9) . . ?
C15A Al2 C14 116.3(9) . . ?
C13 Al2 C14 111.00(8) . . ?
C13 Al2 C15 118.9(9) . . ?
C14 Al2 C15 114.1(10) . . ?
C15A Al2 H1 107.2(11) . . ?
C13 Al2 H1 104.7(8) . . ?
C14 Al2 H1 104.7(8) . . ?
C15 Al2 H1 101.4(11) . . ?
C9 O1 C8 113.99(15) . . ?
C9 O1 Mg1 129.69(13) . . ?
C8 O1 Mg1 114.48(11) . . ?
C7 O2 C6 111.19(15) . . ?
C7 O2 Mg1 111.96(11) . . ?
C6 O2 Mg1 122.20(11) . . ?
C1 O3 C2 114.73(13) . . ?
C1 O3 Mg1 128.20(10) . . ?
C2 O3 Mg1 115.01(10) . . ?
C5 O4 C3 113.09(13) . . ?
C5 O4 Mg1 128.66(11) . . ?
C3 O4 Mg1 116.00(10) . . ?

_refine_diff_density_max         0.383
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.032


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
####################################################################### 
# 
# 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_mo_CS143_0m_5
_database_code_depnum_ccdc_archive 'CCDC 1853440'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H41 Al Mg O2'
_chemical_formula_weight         376.83

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'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   9.746(5)
_cell_length_b                   15.225(8)
_cell_length_c                   15.880(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2357(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    648
_cell_measurement_theta_min      2.4495
_cell_measurement_theta_max      29.485

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_T_max  0.6084
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61868
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.452
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5419
_reflns_number_gt                5219
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.999

_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       'Bruker Apex3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0496P)²+0.4646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2228 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5419
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_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
C1 C 0.6890(2) 0.67061(12) 0.89256(11) 0.0237(4) Uani 1 1 d . . . . .
C2 C 0.80909(18) 0.61792(12) 0.88299(10) 0.0212(3) Uani 1 1 d . . . . .
C3 C 0.76818(19) 0.52841(12) 0.88861(11) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.62387(19) 0.52578(12) 0.90131(11) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.57521(19) 0.61398(13) 0.90424(11) 0.0228(4) Uani 1 1 d . . . . .
C6 C 0.9555(2) 0.64975(15) 0.88145(14) 0.0319(4) Uani 1 1 d . . . . .
H6A H 0.9574 0.7120 0.8658 0.048 Uiso 1 1 calc R U . . .
H6B H 1.0078 0.6156 0.8402 0.048 Uiso 1 1 calc R U . . .
H6C H 0.9964 0.6424 0.9374 0.048 Uiso 1 1 calc R U . . .
C7 C 0.8633(2) 0.45044(13) 0.88648(13) 0.0298(4) Uani 1 1 d . . . . .
H7A H 0.8147 0.3996 0.8631 0.045 Uiso 1 1 calc R U . . .
H7B H 0.8940 0.4369 0.9438 0.045 Uiso 1 1 calc R U . . .
H7C H 0.9429 0.4641 0.8512 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5384(2) 0.44440(14) 0.91285(13) 0.0325(4) Uani 1 1 d . . . . .
H8A H 0.4653 0.4433 0.8705 0.049 Uiso 1 1 calc R U . . .
H8B H 0.4978 0.4445 0.9693 0.049 Uiso 1 1 calc R U . . .
H8C H 0.5966 0.3923 0.9062 0.049 Uiso 1 1 calc R U . . .
C9 C 0.4288(2) 0.64226(17) 0.91837(13) 0.0356(5) Uani 1 1 d . . . . .
H9A H 0.3841 0.6520 0.8639 0.053 Uiso 1 1 calc R U . . .
H9B H 0.4275 0.6968 0.9511 0.053 Uiso 1 1 calc R U . . .
H9C H 0.3797 0.5963 0.9493 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6834(3) 0.76940(13) 0.89653(14) 0.0353(5) Uani 1 1 d . . . . .
H10A H 0.7725 0.7937 0.8801 0.053 Uiso 1 1 calc R U . . .
H10B H 0.6615 0.7879 0.9541 0.053 Uiso 1 1 calc R U . . .
H10C H 0.6124 0.7909 0.8580 0.053 Uiso 1 1 calc R U . . .
C11A C 0.8466(2) 0.73526(13) 0.68370(13) 0.0311(4) Uani 1 1 d . . . . .
H11A H 0.9222 0.6994 0.7071 0.037 Uiso 1 1 calc R U . . .
H11B H 0.8377 0.7896 0.7175 0.037 Uiso 1 1 calc R U . . .
C12A C 0.8730(3) 0.7568(2) 0.59251(16) 0.0473(6) Uani 1 1 d . . . . .
H12A H 0.9231 0.8130 0.5869 0.057 Uiso 1 1 calc R U . . .
H12B H 0.9267 0.7097 0.5649 0.057 Uiso 1 1 calc R U . . .
C13A C 0.7329(3) 0.7634(2) 0.55549(17) 0.0504(7) Uani 1 1 d . . . . .
H13A H 0.6959 0.8235 0.5620 0.060 Uiso 1 1 calc R U . . .
H13B H 0.7344 0.7482 0.4949 0.060 Uiso 1 1 calc R U . . .
C14 C 0.6492(3) 0.6989(2) 0.60385(15) 0.0490(7) Uani 1 1 d . . . . .
H14A H 0.5553 0.7219 0.6130 0.059 Uiso 1 1 calc R U . . .
H14B H 0.6426 0.6427 0.5728 0.059 Uiso 1 1 calc R U . . .
C15 C 0.8744(2) 0.49589(15) 0.65511(15) 0.0356(5) Uani 1 1 d . . . . .
H15A H 0.9405 0.5198 0.6965 0.043 Uiso 1 1 calc R U . . .
H15B H 0.8782 0.5321 0.6034 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9063(2) 0.40080(15) 0.63556(15) 0.0384(5) Uani 1 1 d . . . . .
H16A H 0.9416 0.3696 0.6858 0.046 Uiso 1 1 calc R U . . .
H16B H 0.9738 0.3956 0.5892 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7667(3) 0.36621(15) 0.60947(14) 0.0380(5) Uani 1 1 d . . . . .
H17A H 0.7445 0.3831 0.5508 0.046 Uiso 1 1 calc R U . . .
H17B H 0.7620 0.3015 0.6148 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6719(2) 0.41097(13) 0.67170(14) 0.0357(4) Uani 1 1 d . . . . .
H18A H 0.5797 0.4196 0.6469 0.043 Uiso 1 1 calc R U . . .
H18B H 0.6628 0.3755 0.7237 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2415(2) 0.47819(15) 0.75764(15) 0.0373(5) Uani 1 1 d . . . . .
H19A H 0.1513 0.4619 0.7353 0.056 Uiso 1 1 calc R U . . .
H19B H 0.2310 0.5015 0.8148 0.056 Uiso 1 1 calc R U . . .
H19C H 0.3009 0.4263 0.7590 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2431(2) 0.68856(15) 0.69204(16) 0.0390(5) Uani 1 1 d . . . . .
H20A H 0.3081 0.7320 0.6702 0.058 Uiso 1 1 calc R U . . .
H20B H 0.2221 0.7020 0.7510 0.058 Uiso 1 1 calc R U . . .
H20C H 0.1584 0.6905 0.6588 0.058 Uiso 1 1 calc R U . . .
C21 C 0.3434(3) 0.52906(16) 0.56621(13) 0.0402(5) Uani 1 1 d . . . . .
H21A H 0.2520 0.5191 0.5423 0.060 Uiso 1 1 calc R U . . .
H21B H 0.3959 0.4742 0.5647 0.060 Uiso 1 1 calc R U . . .
H21C H 0.3912 0.5740 0.5332 0.060 Uiso 1 1 calc R U . . .
H1 H 0.481(3) 0.5815(19) 0.7210(16) 0.043(7) Uiso 1 1 d . . . . .
O1 O 0.71841(14) 0.68605(9) 0.68394(8) 0.0254(3) Uani 1 1 d . . . . .
O2 O 0.73628(14) 0.49506(9) 0.68979(9) 0.0255(3) Uani 1 1 d . . . . .
Al1 Al 0.32531(5) 0.56931(3) 0.68431(3) 0.02333(13) Uani 1 1 d . . . . .
Mg1 Mg 0.65873(6) 0.59018(4) 0.76610(3) 0.01724(13) Uani 1 1 d . . . . .


_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
C1 C5 1.417(3) . ?
C1 C2 1.427(3) . ?
C1 C10 1.506(3) . ?
C1 Mg1 2.370(2) . ?
C2 C3 1.423(3) . ?
C2 C6 1.507(3) . ?
C2 Mg1 2.402(2) . ?
C3 C4 1.421(3) . ?
C3 C7 1.506(3) . ?
C3 Mg1 2.410(2) . ?
C4 C5 1.425(3) . ?
C4 C8 1.504(3) . ?
C4 Mg1 2.385(2) . ?
C5 C9 1.507(3) . ?
C5 Mg1 2.368(2) . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11A O1 1.457(2) . ?
C11A C12A 1.507(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.490(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C13A C14 1.490(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14 O1 1.453(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O2 1.455(2) . ?
C15 C16 1.513(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 O2 1.454(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 Al1 1.987(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Al1 1.989(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Al1 1.981(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O1 Mg1 2.0423(15) . ?
O2 Mg1 2.0340(16) . ?
Al1 H1 1.64(3) . ?
Mg1 H1 1.88(3) . ?

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
C5 C1 C2 108.30(16) . . ?
C5 C1 C10 125.01(18) . . ?
C2 C1 C10 126.54(19) . . ?
C5 C1 Mg1 72.50(10) . . ?
C2 C1 Mg1 73.83(10) . . ?
C10 C1 Mg1 123.14(13) . . ?
C3 C2 C1 107.56(16) . . ?
C3 C2 C6 125.05(17) . . ?
C1 C2 C6 126.70(18) . . ?
C3 C2 Mg1 73.09(10) . . ?
C1 C2 Mg1 71.38(10) . . ?
C6 C2 Mg1 128.42(13) . . ?
C4 C3 C2 108.25(16) . . ?
C4 C3 C7 126.14(17) . . ?
C2 C3 C7 125.52(17) . . ?
C4 C3 Mg1 71.79(10) . . ?
C2 C3 Mg1 72.52(10) . . ?
C7 C3 Mg1 124.18(12) . . ?
C3 C4 C5 107.91(16) . . ?
C3 C4 C8 126.03(18) . . ?
C5 C4 C8 126.03(17) . . ?
C3 C4 Mg1 73.72(10) . . ?
C5 C4 Mg1 71.90(10) . . ?
C8 C4 Mg1 121.82(13) . . ?
C1 C5 C4 107.98(16) . . ?
C1 C5 C9 125.91(18) . . ?
C4 C5 C9 126.10(19) . . ?
C1 C5 Mg1 72.71(10) . . ?
C4 C5 Mg1 73.21(10) . . ?
C9 C5 Mg1 120.47(13) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11A C12A 105.13(17) . . ?
O1 C11A H11A 110.7 . . ?
C12A C11A H11A 110.7 . . ?
O1 C11A H11B 110.7 . . ?
C12A C11A H11B 110.7 . . ?
H11A C11A H11B 108.8 . . ?
C13A C12A C11A 103.72(19) . . ?
C13A C12A H12A 111.0 . . ?
C11A C12A H12A 111.0 . . ?
C13A C12A H12B 111.0 . . ?
C11A C12A H12B 111.0 . . ?
H12A C12A H12B 109.0 . . ?
C14 C13A C12A 104.7(2) . . ?
C14 C13A H13A 110.8 . . ?
C12A C13A H13A 110.8 . . ?
C14 C13A H13B 110.8 . . ?
C12A C13A H13B 110.8 . . ?
H13A C13A H13B 108.9 . . ?
O1 C14 C13A 106.59(19) . . ?
O1 C14 H14A 110.4 . . ?
C13A C14 H14A 110.4 . . ?
O1 C14 H14B 110.4 . . ?
C13A C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
O2 C15 C16 105.05(17) . . ?
O2 C15 H15A 110.7 . . ?
C16 C15 H15A 110.7 . . ?
O2 C15 H15B 110.7 . . ?
C16 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 101.77(19) . . ?
C15 C16 H16A 111.4 . . ?
C17 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
C17 C16 H16B 111.4 . . ?
H16A C16 H16B 109.3 . . ?
C18 C17 C16 102.28(17) . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17B 111.3 . . ?
C16 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
O2 C18 C17 105.18(17) . . ?
O2 C18 H18A 110.7 . . ?
C17 C18 H18A 110.7 . . ?
O2 C18 H18B 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al1 C20 H20A 109.5 . . ?
Al1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al1 C21 H21A 109.5 . . ?
Al1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Al1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 O1 C11A 109.06(15) . . ?
C14 O1 Mg1 121.56(12) . . ?
C11A O1 Mg1 127.84(12) . . ?
C18 O2 C15 109.39(15) . . ?
C18 O2 Mg1 125.75(12) . . ?
C15 O2 Mg1 124.28(12) . . ?
C21 Al1 C19 112.05(11) . . ?
C21 Al1 C20 112.13(10) . . ?
C19 Al1 C20 115.82(11) . . ?
C21 Al1 H1 106.8(9) . . ?
C19 Al1 H1 104.6(10) . . ?
C20 Al1 H1 104.4(10) . . ?
O2 Mg1 O1 91.29(7) . . ?
O2 Mg1 C5 142.06(7) . . ?
O1 Mg1 C5 125.48(7) . . ?
O2 Mg1 C1 145.72(7) . . ?
O1 Mg1 C1 97.86(7) . . ?
C5 Mg1 C1 34.79(7) . . ?
O2 Mg1 C4 107.25(7) . . ?
O1 Mg1 C4 155.45(7) . . ?
C5 Mg1 C4 34.89(7) . . ?
C1 Mg1 C4 57.81(7) . . ?
O2 Mg1 C2 111.03(7) . . ?
O1 Mg1 C2 101.20(7) . . ?
C5 Mg1 C2 57.79(7) . . ?
C1 Mg1 C2 34.79(6) . . ?
C4 Mg1 C2 57.55(7) . . ?
O2 Mg1 C3 92.21(7) . . ?
O1 Mg1 C3 131.96(7) . . ?
C5 Mg1 C3 57.59(7) . . ?
C1 Mg1 C3 57.49(7) . . ?
C4 Mg1 C3 34.49(7) . . ?
C2 Mg1 C3 34.39(6) . . ?
O2 Mg1 H1 93.7(8) . . ?
O1 Mg1 H1 94.0(8) . . ?
C5 Mg1 H1 92.7(8) . . ?
C1 Mg1 H1 118.3(8) . . ?
C4 Mg1 H1 100.6(8) . . ?
C2 Mg1 H1 150.4(8) . . ?
C3 Mg1 H1 133.5(8) . . ?
Mg1 H1 Al1 177.1(18) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(2) . . . . ?
C10 C1 C2 C3 175.80(17) . . . . ?
Mg1 C1 C2 C3 -64.62(12) . . . . ?
C5 C1 C2 C6 -170.67(17) . . . . ?
C10 C1 C2 C6 4.9(3) . . . . ?
Mg1 C1 C2 C6 124.52(18) . . . . ?
C5 C1 C2 Mg1 64.81(12) . . . . ?
C10 C1 C2 Mg1 -119.58(19) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C6 C2 C3 C4 171.21(17) . . . . ?
Mg1 C2 C3 C4 -63.34(13) . . . . ?
C1 C2 C3 C7 -176.59(16) . . . . ?
C6 C2 C3 C7 -5.5(3) . . . . ?
Mg1 C2 C3 C7 119.92(18) . . . . ?
C1 C2 C3 Mg1 63.49(12) . . . . ?
C6 C2 C3 Mg1 -125.46(18) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C7 C3 C4 C5 176.28(16) . . . . ?
Mg1 C3 C4 C5 -64.25(12) . . . . ?
C2 C3 C4 C8 -178.37(17) . . . . ?
C7 C3 C4 C8 -1.6(3) . . . . ?
Mg1 C3 C4 C8 117.83(18) . . . . ?
C2 C3 C4 Mg1 63.81(12) . . . . ?
C7 C3 C4 Mg1 -119.48(18) . . . . ?
C2 C1 C5 C4 -0.5(2) . . . . ?
C10 C1 C5 C4 -176.16(17) . . . . ?
Mg1 C1 C5 C4 65.22(12) . . . . ?
C2 C1 C5 C9 178.83(17) . . . . ?
C10 C1 C5 C9 3.1(3) . . . . ?
Mg1 C1 C5 C9 -115.49(18) . . . . ?
C2 C1 C5 Mg1 -65.68(12) . . . . ?
C10 C1 C5 Mg1 118.62(18) . . . . ?
C3 C4 C5 C1 0.6(2) . . . . ?
C8 C4 C5 C1 178.48(17) . . . . ?
Mg1 C4 C5 C1 -64.89(12) . . . . ?
C3 C4 C5 C9 -178.73(17) . . . . ?
C8 C4 C5 C9 -0.8(3) . . . . ?
Mg1 C4 C5 C9 115.82(18) . . . . ?
C3 C4 C5 Mg1 65.45(13) . . . . ?
C8 C4 C5 Mg1 -116.63(18) . . . . ?
O1 C11A C12A C13A 30.0(3) . . . . ?
C11A C12A C13A C14 -32.5(3) . . . . ?
C12A C13A C14 O1 23.1(3) . . . . ?
O2 C15 C16 C17 34.1(2) . . . . ?
C15 C16 C17 C18 -40.0(2) . . . . ?
C16 C17 C18 O2 31.7(2) . . . . ?
C13A C14 O1 C11A -4.2(3) . . . . ?
C13A C14 O1 Mg1 -171.05(18) . . . . ?
C12A C11A O1 C14 -16.2(3) . . . . ?
C12A C11A O1 Mg1 149.65(17) . . . . ?
C17 C18 O2 C15 -10.7(2) . . . . ?
C17 C18 O2 Mg1 177.72(14) . . . . ?
C16 C15 O2 C18 -14.9(2) . . . . ?
C16 C15 O2 Mg1 156.86(14) . . . . ?

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.039


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
####################################################################### 
# 
# 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_mo_mk011_1_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1853439'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H84 Al4 Mg2 O4'
_chemical_formula_weight         665.51

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'
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'
O O 0.0106 0.0060 '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                   10.4747(7)
_cell_length_b                   14.0615(9)
_cell_length_c                   15.7685(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.423(4)
_cell_angle_gamma                90
_cell_volume                     2312.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35376
_cell_measurement_theta_min      3.416
_cell_measurement_theta_max      22.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    0.153
_shelx_estimated_absorpt_T_min   0.949
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9510
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32282
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.944
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5730
_reflns_number_gt                4074
_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.
;
_vrf_PLAT049_mo_mk011_1_0m_4     
;
PROBLEM: Calculated Density less than 1.0 gcm-3  0.9559 Check 
RESPONSE: We have a "hydride Cluster" that causes a big volume
          but less mass. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0535P)²+0.6934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5730
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_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
C1 C 0.4783(2) 0.66677(16) 0.15283(17) 0.0472(6) Uani 1 1 d . . . . .
H1A H 0.5386 0.6674 0.2043 0.071 Uiso 1 1 calc R U . . .
H1B H 0.4745 0.6027 0.1284 0.071 Uiso 1 1 calc R U . . .
H1C H 0.3929 0.6853 0.1675 0.071 Uiso 1 1 calc R U . . .
H1 H 0.4538(18) 1.0685(14) -0.1154(12) 0.028(5) Uiso 1 1 d . . . . .
C2 C 0.64405(17) 0.70987(13) 0.05792(13) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.4047(18) 0.9254(14) -0.0311(12) 0.032(5) Uiso 1 1 d . . . . .
C3 C 0.6514(2) 0.77902(16) -0.01414(14) 0.0394(5) Uani 1 1 d . . . . .
H3A H 0.6473 0.8441 0.0076 0.059 Uiso 1 1 calc R U . . .
H3B H 0.5793 0.7681 -0.0574 0.059 Uiso 1 1 calc R U . . .
H3C H 0.7323 0.7699 -0.0396 0.059 Uiso 1 1 calc R U . . .
H3 H 0.2772(18) 0.7721(14) 0.0194(12) 0.031(5) Uiso 1 1 d . . . . .
C4 C 0.6431(3) 0.60908(17) 0.0253(2) 0.0635(8) Uani 1 1 d . . . . .
H4A H 0.6383 0.5649 0.0730 0.095 Uiso 1 1 calc R U . . .
H4B H 0.7217 0.5970 -0.0020 0.095 Uiso 1 1 calc R U . . .
H4C H 0.5685 0.5998 -0.0163 0.095 Uiso 1 1 calc R U . . .
C5 C 0.7504(2) 0.7260(2) 0.12789(15) 0.0485(6) Uani 1 1 d . . . . .
H5A H 0.7404 0.6817 0.1748 0.073 Uiso 1 1 calc R U . . .
H5B H 0.7464 0.7915 0.1486 0.073 Uiso 1 1 calc R U . . .
H5C H 0.8334 0.7151 0.1056 0.073 Uiso 1 1 calc R U . . .
C6 C 0.38573(19) 0.87256(17) 0.25337(11) 0.0344(5) Uani 1 1 d . . . . .
H6A H 0.3391 0.8240 0.2827 0.052 Uiso 1 1 calc R U . . .
H6B H 0.3902 0.9313 0.2869 0.052 Uiso 1 1 calc R U . . .
H6C H 0.4728 0.8499 0.2468 0.052 Uiso 1 1 calc R U . . .
C7 C 0.18320(16) 0.91959(13) 0.16993(11) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.15178(17) 0.96336(13) 0.08253(11) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.1641 0.9158 0.0386 0.039 Uiso 1 1 calc R U . . .
H8B H 0.2085 1.0177 0.0758 0.039 Uiso 1 1 calc R U . . .
H8C H 0.0624 0.9849 0.0767 0.039 Uiso 1 1 calc R U . . .
C9 C 0.1674(2) 0.99419(16) 0.23778(13) 0.0366(5) Uani 1 1 d . . . . .
H9A H 0.1850 0.9655 0.2943 0.055 Uiso 1 1 calc R U . . .
H9B H 0.0795 1.0187 0.2313 0.055 Uiso 1 1 calc R U . . .
H9C H 0.2276 1.0465 0.2315 0.055 Uiso 1 1 calc R U . . .
C10 C 0.10265(18) 0.83274(14) 0.18347(12) 0.0302(4) Uani 1 1 d . . . . .
H10A H 0.1302 0.8044 0.2390 0.045 Uiso 1 1 calc R U . . .
H10B H 0.1133 0.7863 0.1384 0.045 Uiso 1 1 calc R U . . .
H10C H 0.0122 0.8512 0.1819 0.045 Uiso 1 1 calc R U . . .
C11 C 0.20021(17) 0.98221(14) -0.15853(12) 0.0304(4) Uani 1 1 d . . . . .
H11A H 0.1853 1.0077 -0.2165 0.046 Uiso 1 1 calc R U . . .
H11B H 0.1655 1.0264 -0.1185 0.046 Uiso 1 1 calc R U . . .
H11C H 0.1575 0.9204 -0.1557 0.046 Uiso 1 1 calc R U . . .
C12 C 0.48409(18) 0.88882(13) -0.20229(12) 0.0289(4) Uani 1 1 d . . . . .
H12A H 0.4530 0.8231 -0.2026 0.043 Uiso 1 1 calc R U . . .
H12B H 0.5750 0.8903 -0.1808 0.043 Uiso 1 1 calc R U . . .
H12C H 0.4737 0.9143 -0.2604 0.043 Uiso 1 1 calc R U . . .
C13 C 0.2646(2) 0.65042(16) -0.13199(13) 0.0412(5) Uani 1 1 d . . . . .
H13A H 0.3519 0.6290 -0.1139 0.062 Uiso 1 1 calc R U . . .
H13B H 0.2679 0.7042 -0.1712 0.062 Uiso 1 1 calc R U . . .
H13C H 0.2160 0.5982 -0.1608 0.062 Uiso 1 1 calc R U . . .
C14 C 0.01244(18) 0.75578(15) -0.05959(13) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.0194 0.7993 -0.1075 0.050 Uiso 1 1 calc R U . . .
H14B H -0.0101 0.7918 -0.0100 0.050 Uiso 1 1 calc R U . . .
H14C H -0.0542 0.7084 -0.0753 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1628(2) 0.58859(14) 0.05378(13) 0.0374(5) Uani 1 1 d . . . . .
H15A H 0.1024 0.5403 0.0297 0.056 Uiso 1 1 calc R U . . .
H15B H 0.1310 0.6159 0.1050 0.056 Uiso 1 1 calc R U . . .
H15C H 0.2467 0.5592 0.0688 0.056 Uiso 1 1 calc R U . . .
Mg1 Mg 0.40895(5) 0.85021(4) 0.06584(3) 0.01637(14) Uani 1 1 d . . . . .
Al1 Al 0.38514(5) 0.96648(4) -0.12845(3) 0.01843(13) Uani 1 1 d . . . . .
Al2 Al 0.17965(5) 0.69047(4) -0.03130(3) 0.02251(14) Uani 1 1 d . . . . .
O1 O 0.52065(12) 0.73255(9) 0.09188(8) 0.0272(3) Uani 1 1 d . . . . .
O2 O 0.31967(11) 0.89079(9) 0.17046(7) 0.0229(3) Uani 1 1 d . . . . .


_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
C1 O1 1.434(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.480(2) . ?
C2 C3 1.503(3) . ?
C2 C4 1.508(3) . ?
C2 C5 1.509(3) . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 O2 1.443(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O2 1.485(2) . ?
C7 C10 1.511(2) . ?
C7 C8 1.517(2) . ?
C7 C9 1.518(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Al1 1.9628(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Al1 1.9622(18) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Al2 1.974(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al2 1.991(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Al2 1.982(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Mg1 H1 1.942(19) 3_675 ?
Mg1 O1 2.0454(13) . ?
Mg1 O2 2.0526(12) . ?
Mg1 H2 1.856(19) . ?
Mg1 H3 1.859(19) . ?
Al1 H1 1.610(19) . ?
Al1 H2 1.635(19) . ?
Al2 H3 1.688(19) . ?

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 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 104.06(14) . . ?
O1 C2 C4 110.37(17) . . ?
C3 C2 C4 110.45(19) . . ?
O1 C2 C5 108.23(16) . . ?
C3 C2 C5 111.64(18) . . ?
C4 C2 C5 111.80(19) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O2 C6 H6A 109.5 . . ?
O2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C7 C10 109.20(14) . . ?
O2 C7 C8 103.99(12) . . ?
C10 C7 C8 112.35(15) . . ?
O2 C7 C9 110.68(14) . . ?
C10 C7 C9 111.07(15) . . ?
C8 C7 C9 109.34(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C11 H11A 109.5 . . ?
Al1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Al1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Al1 C12 H12A 109.5 . . ?
Al1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Al1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al2 C13 H13A 109.5 . . ?
Al2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al2 C14 H14A 109.5 . . ?
Al2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al2 C15 H15A 109.5 . . ?
Al2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H1 Mg1 O1 90.4(6) 3_675 . ?
H1 Mg1 O2 83.6(5) 3_675 . ?
O1 Mg1 O2 111.04(5) . . ?
H1 Mg1 H2 87.4(8) 3_675 . ?
O1 Mg1 H2 126.5(6) . . ?
O2 Mg1 H2 121.8(6) . . ?
H1 Mg1 H3 179.5(8) 3_675 . ?
O1 Mg1 H3 89.5(6) . . ?
O2 Mg1 H3 95.9(6) . . ?
H2 Mg1 H3 93.0(8) . . ?
C12 Al1 C11 118.94(9) . . ?
C12 Al1 H1 108.5(7) . . ?
C11 Al1 H1 110.5(7) . . ?
C12 Al1 H2 109.5(7) . . ?
C11 Al1 H2 107.5(7) . . ?
H1 Al1 H2 100.4(10) . . ?
C13 Al2 C15 114.46(10) . . ?
C13 Al2 C14 113.91(10) . . ?
C15 Al2 C14 110.64(9) . . ?
C13 Al2 H3 106.0(6) . . ?
C15 Al2 H3 105.1(6) . . ?
C14 Al2 H3 105.8(6) . . ?
C1 O1 C2 116.08(14) . . ?
C1 O1 Mg1 116.67(12) . . ?
C2 O1 Mg1 127.18(11) . . ?
C6 O2 C7 115.62(12) . . ?
C6 O2 Mg1 117.57(11) . . ?
C7 O2 Mg1 125.65(9) . . ?
Al1 H2 Mg1 165.0(13) . . ?
Al2 H3 Mg1 169.2(12) . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
####################################################################### 
# 
# 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_mk010hklf5_2
_database_code_depnum_ccdc_archive 'CCDC 1853437'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H50 Al2 Mg O3'
_chemical_formula_weight         392.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.886(3)
_cell_length_b                   12.4234(17)
_cell_length_c                   18.993(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.203(5)
_cell_angle_gamma                90
_cell_volume                     5398.9(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    180
_cell_measurement_theta_min      4.021
_cell_measurement_theta_max      22.68

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.718
_exptl_crystal_size_mid          0.506
_exptl_crystal_size_min          0.456
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.42061
_exptl_absorpt_correction_T_max  0.74576
_exptl_absorpt_process_details   Twinabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11724
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.780
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11724
_reflns_number_gt                9507
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;
_vrf_PLAT049_mk010hklf5_2        
;
PROBLEM: Calculated Density less than 1.0 gcm-3  0.9666 Check 
RESPONSE: We have a "Hdride Cluster" that causes a big volume
          but less mass. 
;

_vrf_PLAT906_mk010hklf5_2        
;
PROBLEM: Large K value in the Analysis of Variance   2.425 Check 
RESPONSE: The crystal shows  pseudo-merohedral twinning.
         
;

_computing_data_collection       'Bruker COSMO'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+5.0756P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11724
_refine_ls_number_parameters     528
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.049
_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_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
C2 C 0.1950(2) 0.7486(4) 0.5146(2) 0.0509(12) Uani 1 1 d . . . . .
H2A H 0.2085 0.7721 0.5615 0.076 Uiso 0.705(6) 1 calc R U P A 1
H2B H 0.1580 0.7843 0.5024 0.076 Uiso 0.705(6) 1 calc R U P A 1
H2C H 0.1892 0.6704 0.5148 0.076 Uiso 0.705(6) 1 calc R U P A 1
H2D H 0.2118 0.7365 0.5619 0.076 Uiso 0.295(6) 1 calc R U P A 2
H2E H 0.1825 0.8238 0.5101 0.076 Uiso 0.295(6) 1 calc R U P A 2
H2F H 0.1612 0.7011 0.5071 0.076 Uiso 0.295(6) 1 calc R U P A 2
C3 C 0.26311(15) 0.7181(3) 0.3427(2) 0.0333(8) Uani 1 1 d . . . . .
H3A H 0.2452 0.6888 0.2988 0.040 Uiso 1 1 calc R U . . .
H3B H 0.2898 0.6628 0.3626 0.040 Uiso 1 1 calc R U . . .
C4 C 0.29703(16) 0.8165(3) 0.3259(2) 0.0424(10) Uani 1 1 d . . . . .
H4A H 0.2701 0.8745 0.3123 0.064 Uiso 1 1 calc R U . . .
H4B H 0.3232 0.8013 0.2869 0.064 Uiso 1 1 calc R U . . .
H4C H 0.3202 0.8385 0.3674 0.064 Uiso 1 1 calc R U . . .
C5 C 0.09623(16) 0.6588(3) 0.22054(19) 0.0354(8) Uani 1 1 d . . . . .
H5A H 0.0700 0.6927 0.1849 0.042 Uiso 1 1 calc R U . . .
H5B H 0.0718 0.6144 0.2517 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1382(2) 0.5876(4) 0.1842(2) 0.0496(11) Uani 1 1 d . . . . .
H6A H 0.1668 0.5591 0.2186 0.074 Uiso 1 1 calc R U . . .
H6B H 0.1586 0.6289 0.1482 0.074 Uiso 1 1 calc R U . . .
H6C H 0.1170 0.5278 0.1618 0.074 Uiso 1 1 calc R U . . .
C7 C 0.15293(16) 0.8262(3) 0.22185(19) 0.0337(8) Uani 1 1 d . . . . .
H7A H 0.1807 0.7918 0.1896 0.040 Uiso 1 1 calc R U . . .
H7B H 0.1757 0.8731 0.2544 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1114(2) 0.8942(4) 0.1797(2) 0.0532(12) Uani 1 1 d . . . . .
H8A H 0.0952 0.8521 0.1403 0.080 Uiso 1 1 calc R U . . .
H8B H 0.1321 0.9570 0.1614 0.080 Uiso 1 1 calc R U . . .
H8C H 0.0796 0.9183 0.2097 0.080 Uiso 1 1 calc R U . . .
C13 C 0.03860(17) 1.0460(3) 0.3590(2) 0.0401(9) Uani 1 1 d . . . . .
H13A H 0.0104 1.0189 0.3929 0.060 Uiso 1 1 calc R U . . .
H13B H 0.0323 1.0100 0.3136 0.060 Uiso 1 1 calc R U . . .
H13C H 0.0333 1.1238 0.3530 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1298(2) 1.0457(3) 0.4969(2) 0.0451(10) Uani 1 1 d . . . . .
H14A H 0.1314 1.1236 0.5049 0.068 Uiso 1 1 calc R U . . .
H14B H 0.1663 1.0126 0.5139 0.068 Uiso 1 1 calc R U . . .
H14C H 0.0969 1.0151 0.5224 0.068 Uiso 1 1 calc R U . . .
C15 C 0.18112(19) 1.0810(3) 0.3369(2) 0.0482(11) Uani 1 1 d . . . . .
H15A H 0.1794 1.1596 0.3405 0.072 Uiso 1 1 calc R U . . .
H15B H 0.1754 1.0595 0.2876 0.072 Uiso 1 1 calc R U . . .
H15C H 0.2194 1.0558 0.3541 0.072 Uiso 1 1 calc R U . . .
C16 C 0.21830(15) 0.4256(3) 0.3563(2) 0.0350(9) Uani 1 1 d . . . . .
H16A H 0.2241 0.4589 0.3102 0.053 Uiso 1 1 calc R U . . .
H16B H 0.2231 0.3475 0.3524 0.053 Uiso 1 1 calc R U . . .
H16C H 0.2472 0.4542 0.3902 0.053 Uiso 1 1 calc R U . . .
C17 C 0.12831(18) 0.4326(3) 0.4909(2) 0.0403(9) Uani 1 1 d . . . . .
H17A H 0.1257 0.3550 0.4997 0.060 Uiso 1 1 calc R U . . .
H17B H 0.0923 0.4677 0.5061 0.060 Uiso 1 1 calc R U . . .
H17C H 0.1618 0.4624 0.5174 0.060 Uiso 1 1 calc R U . . .
C18 C 0.07445(17) 0.3958(3) 0.3295(2) 0.0434(10) Uani 1 1 d . . . . .
H18A H 0.0747 0.3173 0.3343 0.065 Uiso 1 1 calc R U . . .
H18B H 0.0801 0.4153 0.2801 0.065 Uiso 1 1 calc R U . . .
H18C H 0.0369 0.4241 0.3450 0.065 Uiso 1 1 calc R U . . .
C20 C 0.49873(14) 0.1697(3) 0.13809(19) 0.0291(7) Uani 1 1 d . . . . .
H20A H 0.5060 0.1147 0.1016 0.035 Uiso 1 1 calc R U . . .
H20B H 0.4793 0.1337 0.1778 0.035 Uiso 1 1 calc R U . . .
C21 C 0.55645(16) 0.2149(4) 0.1638(2) 0.0441(10) Uani 1 1 d . . . . .
H21A H 0.5791 0.2386 0.1234 0.066 Uiso 1 1 calc R U . . .
H21B H 0.5782 0.1592 0.1898 0.066 Uiso 1 1 calc R U . . .
H21C H 0.5495 0.2764 0.1949 0.066 Uiso 1 1 calc R U . . .
C22 C 0.48051(16) 0.3036(3) 0.04562(19) 0.0338(8) Uani 1 1 d . . . . .
H22A H 0.5203 0.3323 0.0549 0.041 Uiso 1 1 calc R U . . .
H22B H 0.4546 0.3652 0.0343 0.041 Uiso 1 1 calc R U . . .
C23 C 0.4821(2) 0.2308(4) -0.0162(2) 0.0515(11) Uani 1 1 d . . . . .
H23A H 0.5110 0.1738 -0.0075 0.077 Uiso 1 1 calc R U . . .
H23B H 0.4928 0.2720 -0.0580 0.077 Uiso 1 1 calc R U . . .
H23C H 0.4434 0.1984 -0.0240 0.077 Uiso 1 1 calc R U . . .
C24 C 0.26480(17) 0.2270(4) 0.0401(2) 0.0438(10) Uani 1 1 d . . . . .
H24A H 0.2215 0.2269 0.0388 0.053 Uiso 0.50(4) 1 calc R U P B 1
H24B H 0.2782 0.1530 0.0297 0.053 Uiso 0.50(4) 1 calc R U P B 1
H24C H 0.2254 0.2576 0.0313 0.053 Uiso 0.50(4) 1 calc R U P B 2
H24D H 0.2617 0.1476 0.0371 0.053 Uiso 0.50(4) 1 calc R U P B 2
C26 C 0.24745(15) 0.3308(3) 0.1457(2) 0.0340(8) Uani 1 1 d . . . . .
H26A H 0.2362 0.3901 0.1134 0.041 Uiso 1 1 calc R U . . .
H26B H 0.2691 0.3625 0.1863 0.041 Uiso 1 1 calc R U . . .
C27 C 0.19437(17) 0.2781(4) 0.1709(2) 0.0488(11) Uani 1 1 d . . . . .
H27A H 0.1704 0.2540 0.1305 0.073 Uiso 1 1 calc R U . . .
H27B H 0.1720 0.3293 0.1990 0.073 Uiso 1 1 calc R U . . .
H27C H 0.2053 0.2159 0.2001 0.073 Uiso 1 1 calc R U . . .
C28 C 0.33703(15) 0.1803(3) 0.27829(17) 0.0284(7) Uani 1 1 d . . . . .
H28A H 0.3108 0.1412 0.2450 0.034 Uiso 1 1 calc R U . . .
H28B H 0.3125 0.2280 0.3071 0.034 Uiso 1 1 calc R U . . .
C29 C 0.36711(17) 0.1008(3) 0.32546(19) 0.0362(8) Uani 1 1 d . . . . .
H29A H 0.3945 0.0580 0.2981 0.054 Uiso 1 1 calc R U . . .
H29B H 0.3380 0.0531 0.3463 0.054 Uiso 1 1 calc R U . . .
H29C H 0.3885 0.1391 0.3630 0.054 Uiso 1 1 calc R U . . .
C30 C 0.41798(14) 0.3122(3) 0.27974(17) 0.0271(7) Uani 1 1 d . . . . .
H30A H 0.4451 0.3481 0.2473 0.033 Uiso 1 1 calc R U . . .
H30B H 0.4415 0.2651 0.3114 0.033 Uiso 1 1 calc R U . . .
C31 C 0.38843(17) 0.3955(3) 0.32257(19) 0.0371(9) Uani 1 1 d . . . . .
H31A H 0.3640 0.4409 0.2917 0.056 Uiso 1 1 calc R U . . .
H31B H 0.4179 0.4401 0.3468 0.056 Uiso 1 1 calc R U . . .
H31C H 0.3639 0.3603 0.3575 0.056 Uiso 1 1 calc R U . . .
C32 C 0.37802(17) 0.5651(3) 0.01307(18) 0.0345(8) Uani 1 1 d . . . . .
H32A H 0.3806 0.6429 0.0054 0.052 Uiso 1 1 calc R U . . .
H32B H 0.3406 0.5385 -0.0059 0.052 Uiso 1 1 calc R U . . .
H32C H 0.4101 0.5291 -0.0109 0.052 Uiso 1 1 calc R U . . .
C33 C 0.46246(16) 0.5595(3) 0.1587(2) 0.0361(9) Uani 1 1 d . . . . .
H33A H 0.4923 0.5279 0.1287 0.054 Uiso 1 1 calc R U . . .
H33B H 0.4646 0.5260 0.2054 0.054 Uiso 1 1 calc R U . . .
H33C H 0.4693 0.6371 0.1633 0.054 Uiso 1 1 calc R U . . .
C34 C 0.31806(18) 0.5999(3) 0.1671(2) 0.0430(10) Uani 1 1 d . . . . .
H34A H 0.3212 0.6785 0.1649 0.065 Uiso 1 1 calc R U . . .
H34B H 0.3198 0.5765 0.2163 0.065 Uiso 1 1 calc R U . . .
H34C H 0.2808 0.5772 0.1454 0.065 Uiso 1 1 calc R U . . .
C35 C 0.42463(16) -0.0936(3) 0.1616(2) 0.0347(8) Uani 1 1 d . . . . .
H35A H 0.4216 -0.0687 0.2104 0.052 Uiso 1 1 calc R U . . .
H35B H 0.4630 -0.0738 0.1436 0.052 Uiso 1 1 calc R U . . .
H35C H 0.4201 -0.1720 0.1600 0.052 Uiso 1 1 calc R U . . .
C36 C 0.28218(16) -0.0521(3) 0.1358(2) 0.0362(9) Uani 1 1 d . . . . .
H36A H 0.2538 -0.0210 0.1022 0.054 Uiso 1 1 calc R U . . .
H36B H 0.2775 -0.0189 0.1821 0.054 Uiso 1 1 calc R U . . .
H36C H 0.2756 -0.1298 0.1393 0.054 Uiso 1 1 calc R U . . .
C37 C 0.37208(18) -0.0501(3) 0.00073(18) 0.0356(8) Uani 1 1 d . . . . .
H37A H 0.3717 -0.1277 -0.0087 0.053 Uiso 1 1 calc R U . . .
H37B H 0.4094 -0.0195 -0.0139 0.053 Uiso 1 1 calc R U . . .
H37C H 0.3400 -0.0155 -0.0257 0.053 Uiso 1 1 calc R U . . .
H1 H 0.1290(17) 0.883(3) 0.3847(19) 0.038(10) Uiso 1 1 d . . . . .
H2 H 0.132(2) 0.588(4) 0.376(2) 0.061(13) Uiso 1 1 d . . . . .
H3 H 0.3712(16) 0.106(3) 0.1152(17) 0.031(10) Uiso 1 1 d . . . . .
H4 H 0.3712(17) 0.402(3) 0.1206(19) 0.042(11) Uiso 1 1 d . . . . .
O1 O 0.21791(10) 0.7408(2) 0.39234(13) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.12464(10) 0.74313(18) 0.26246(10) 0.0231(5) Uani 1 1 d . . . . .
O4 O 0.46006(10) 0.25122(17) 0.10902(13) 0.0247(5) Uani 1 1 d . . . . .
O5 O 0.28533(9) 0.25725(18) 0.10956(13) 0.0247(5) Uani 1 1 d . . . . .
O6 O 0.37697(9) 0.24575(18) 0.23862(9) 0.0202(4) Uani 1 1 d . . . . .
Mg1 Mg 0.12915(4) 0.73784(8) 0.36807(5) 0.0178(2) Uani 1 1 d . . . . .
Mg2 Mg 0.37339(4) 0.25267(8) 0.13327(5) 0.0147(2) Uani 1 1 d . . . . .
Al1 Al 0.11909(4) 1.01669(8) 0.39440(5) 0.0260(2) Uani 1 1 d . . . . .
Al2 Al 0.13864(4) 0.45839(7) 0.38870(5) 0.0258(2) Uani 1 1 d . . . . .
Al3 Al 0.38355(4) 0.53413(7) 0.11540(5) 0.0228(2) Uani 1 1 d . . . . .
Al4 Al 0.36231(4) -0.02512(7) 0.10277(5) 0.0210(2) Uani 1 1 d . . . . .
O3 O 0.04338(10) 0.7264(2) 0.39543(14) 0.0327(6) Uani 1 1 d . U . . .
C9 C -0.0055(2) 0.7644(4) 0.3496(3) 0.0320(12) Uani 0.705(6) 1 d . U P A 1
H9A H 0.0107 0.7997 0.3075 0.038 Uiso 0.705(6) 1 calc R U P A 1
H9B H -0.0282 0.8189 0.3754 0.038 Uiso 0.705(6) 1 calc R U P A 1
C10 C -0.0468(3) 0.6739(6) 0.3254(4) 0.0387(15) Uani 0.705(6) 1 d . U P A 1
H10A H -0.0781 0.7040 0.2954 0.058 Uiso 0.705(6) 1 calc R U P A 1
H10B H -0.0249 0.6204 0.2988 0.058 Uiso 0.705(6) 1 calc R U P A 1
H10C H -0.0638 0.6396 0.3667 0.058 Uiso 0.705(6) 1 calc R U P A 1
C11 C 0.0272(2) 0.6790(4) 0.4600(3) 0.0355(12) Uani 0.705(6) 1 d . U P A 1
H11A H 0.0601 0.6353 0.4790 0.043 Uiso 0.705(6) 1 calc R U P A 1
H11B H -0.0066 0.6306 0.4518 0.043 Uiso 0.705(6) 1 calc R U P A 1
C12 C 0.0115(4) 0.7634(7) 0.5125(4) 0.058(2) Uani 0.705(6) 1 d . U P A 1
H12A H 0.0005 0.7288 0.5567 0.087 Uiso 0.705(6) 1 calc R U P A 1
H12B H 0.0452 0.8106 0.5212 0.087 Uiso 0.705(6) 1 calc R U P A 1
H12C H -0.0214 0.8060 0.4940 0.087 Uiso 0.705(6) 1 calc R U P A 1
C25 C 0.2860(10) 0.3005(18) -0.0142(10) 0.042(4) Uani 0.50(4) 1 d . . P B 1
H25A H 0.2711 0.2772 -0.0605 0.064 Uiso 0.50(4) 1 calc R U P B 1
H25B H 0.2721 0.3736 -0.0046 0.064 Uiso 0.50(4) 1 calc R U P B 1
H25C H 0.3288 0.2998 -0.0138 0.064 Uiso 0.50(4) 1 calc R U P B 1
C1 C 0.2400(5) 0.7776(15) 0.4612(6) 0.043(3) Uani 0.61(3) 1 d . U P C 1
H1A H 0.2463 0.8564 0.4607 0.051 Uiso 0.61(3) 1 calc R U P C 1
H1B H 0.2777 0.7421 0.4731 0.051 Uiso 0.61(3) 1 calc R U P C 1
C9A C 0.0000(5) 0.6636(10) 0.3689(7) 0.036(2) Uani 0.295(6) 1 d . U P A 2
H9A1 H -0.0231 0.6337 0.4077 0.043 Uiso 0.295(6) 1 calc R U P A 2
H9A2 H 0.0169 0.6029 0.3424 0.043 Uiso 0.295(6) 1 calc R U P A 2
C1A C 0.2386(9) 0.725(2) 0.4625(10) 0.042(4) Uani 0.39(3) 1 d . U P C 2
H1A1 H 0.2729 0.7724 0.4712 0.050 Uiso 0.39(3) 1 calc R U P C 2
H1A2 H 0.2517 0.6498 0.4682 0.050 Uiso 0.39(3) 1 calc R U P C 2
C10A C -0.0366(9) 0.7262(17) 0.3235(11) 0.056(4) Uani 0.295(6) 1 d . U P A 2
H10D H -0.0681 0.6809 0.3041 0.084 Uiso 0.295(6) 1 calc R U P A 2
H10E H -0.0534 0.7858 0.3501 0.084 Uiso 0.295(6) 1 calc R U P A 2
H10F H -0.0135 0.7550 0.2849 0.084 Uiso 0.295(6) 1 calc R U P A 2
C11A C 0.0217(6) 0.7891(10) 0.4625(7) 0.033(2) Uani 0.295(6) 1 d . U P A 2
H11C H 0.0474 0.8519 0.4714 0.040 Uiso 0.295(6) 1 calc R U P A 2
H11D H -0.0184 0.8164 0.4531 0.040 Uiso 0.295(6) 1 calc R U P A 2
C12A C 0.0216(9) 0.7179(15) 0.5276(10) 0.050(4) Uani 0.295(6) 1 d . U P A 2
H12D H 0.0080 0.7595 0.5679 0.075 Uiso 0.295(6) 1 calc R U P A 2
H12E H -0.0044 0.6564 0.5193 0.075 Uiso 0.295(6) 1 calc R U P A 2
H12F H 0.0614 0.6918 0.5376 0.075 Uiso 0.295(6) 1 calc R U P A 2
C25A C 0.3051(11) 0.266(2) -0.0146(9) 0.046(5) Uani 0.50(4) 1 d . . P B 2
H25D H 0.3131 0.3431 -0.0071 0.069 Uiso 0.50(4) 1 calc R U P B 2
H25E H 0.2871 0.2561 -0.0614 0.069 Uiso 0.50(4) 1 calc R U P B 2
H25F H 0.3419 0.2261 -0.0115 0.069 Uiso 0.50(4) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C1A 1.45(2) . ?
C2 C1 1.505(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2D 0.9800 . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C3 O1 1.442(4) . ?
C3 C4 1.486(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 O2 1.460(4) . ?
C5 C6 1.487(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 O2 1.449(4) . ?
C7 C8 1.492(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 Al1 1.981(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Al1 1.990(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Al1 1.978(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Al2 1.979(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Al2 1.987(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Al2 1.989(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 O4 1.447(4) . ?
C20 C21 1.507(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O4 1.454(4) . ?
C22 C23 1.483(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O5 1.441(4) . ?
C24 C25 1.467(19) . ?
C24 C25A 1.487(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C26 O5 1.443(4) . ?
C26 C27 1.469(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 O6 1.447(4) . ?
C28 C29 1.492(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.463(4) . ?
C30 C31 1.487(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Al3 1.983(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Al3 1.994(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Al3 1.985(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Al4 1.985(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Al4 1.979(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Al4 1.980(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O1 C1A 1.418(19) . ?
O1 C1 1.466(11) . ?
O1 Mg1 2.074(2) . ?
O2 Mg1 2.007(2) . ?
O3 Mg1 2.046(3) . ?
O4 Mg2 2.046(2) . ?
O5 Mg2 2.057(2) . ?
O6 Mg2 2.003(2) . ?
Mg1 O3 2.046(3) . ?
Mg1 H1 1.83(4) . ?
Mg1 H2 1.87(4) . ?
Mg2 H3 1.86(3) . ?
Mg2 H4 1.87(4) . ?
Al1 H1 1.69(4) . ?
Al2 H2 1.63(4) . ?
Al3 H4 1.67(4) . ?
Al4 H3 1.65(3) . ?
O3 C9A 1.351(12) . ?
O3 C11 1.417(5) . ?
O3 C9 1.481(6) . ?
O3 C11A 1.582(12) . ?
C9 C10 1.532(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.496(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C9A C10A 1.42(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.522(19) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 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
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 . . ?
C1A C2 H2D 109.5 . . ?
C1A C2 H2E 109.5 . . ?
H2D C2 H2E 109.5 . . ?
C1A C2 H2F 109.5 . . ?
H2D C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
O1 C3 C4 111.4(3) . . ?
O1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
O1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 113.3(3) . . ?
O2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
O2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
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 . . ?
O2 C7 C8 113.7(3) . . ?
O2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
O2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al2 C16 H16A 109.5 . . ?
Al2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al2 C17 H17A 109.5 . . ?
Al2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al2 C18 H18A 109.5 . . ?
Al2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 C20 C21 112.8(3) . . ?
O4 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
O4 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C22 C23 113.4(3) . . ?
O4 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
O4 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 C25 112.0(8) . . ?
O5 C24 C25A 111.0(7) . . ?
O5 C24 H24A 109.2 . . ?
C25 C24 H24A 109.2 . . ?
O5 C24 H24B 109.2 . . ?
C25 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O5 C24 H24C 109.4 . . ?
C25A C24 H24C 109.4 . . ?
O5 C24 H24D 109.4 . . ?
C25A C24 H24D 109.4 . . ?
H24C C24 H24D 108.0 . . ?
O5 C26 C27 112.5(3) . . ?
O5 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
O5 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 C29 113.3(3) . . ?
O6 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
O6 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 C31 113.0(3) . . ?
O6 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
O6 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Al3 C32 H32A 109.5 . . ?
Al3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Al3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Al3 C33 H33A 109.5 . . ?
Al3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Al3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al3 C34 H34A 109.5 . . ?
Al3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Al3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al4 C35 H35A 109.5 . . ?
Al4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Al4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Al4 C36 H36A 109.5 . . ?
Al4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Al4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Al4 C37 H37A 109.5 . . ?
Al4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Al4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C1A O1 C3 111.0(9) . . ?
C3 O1 C1 113.9(5) . . ?
C1A O1 Mg1 120.9(8) . . ?
C3 O1 Mg1 124.3(2) . . ?
C1 O1 Mg1 121.5(5) . . ?
C7 O2 C5 114.8(2) . . ?
C7 O2 Mg1 122.7(2) . . ?
C5 O2 Mg1 122.3(2) . . ?
C20 O4 C22 115.1(2) . . ?
C20 O4 Mg2 120.56(19) . . ?
C22 O4 Mg2 120.9(2) . . ?
C24 O5 C26 114.4(3) . . ?
C24 O5 Mg2 119.5(2) . . ?
C26 O5 Mg2 120.6(2) . . ?
C28 O6 C30 116.4(2) . . ?
C28 O6 Mg2 122.10(18) . . ?
C30 O6 Mg2 121.42(18) . . ?
O2 Mg1 O3 103.10(11) . . ?
O2 Mg1 O1 104.54(11) . . ?
O3 Mg1 O1 152.28(11) . . ?
O2 Mg1 H1 98.0(11) . . ?
O3 Mg1 H1 91.1(12) . . ?
O1 Mg1 H1 87.2(12) . . ?
O2 Mg1 H2 96.6(13) . . ?
O3 Mg1 H2 86.6(14) . . ?
O1 Mg1 H2 88.1(14) . . ?
H1 Mg1 H2 165.4(16) . . ?
O6 Mg2 O4 101.83(10) . . ?
O6 Mg2 O5 103.84(10) . . ?
O4 Mg2 O5 154.32(10) . . ?
O6 Mg2 H3 98.2(10) . . ?
O4 Mg2 H3 88.4(11) . . ?
O5 Mg2 H3 88.0(11) . . ?
O6 Mg2 H4 99.9(11) . . ?
O4 Mg2 H4 90.2(12) . . ?
O5 Mg2 H4 85.5(12) . . ?
H3 Mg2 H4 161.8(15) . . ?
C15 Al1 C13 114.29(19) . . ?
C15 Al1 C14 113.1(2) . . ?
C13 Al1 C14 113.16(19) . . ?
C15 Al1 H1 103.8(13) . . ?
C13 Al1 H1 105.6(13) . . ?
C14 Al1 H1 105.7(12) . . ?
C16 Al2 C17 113.59(17) . . ?
C16 Al2 C18 114.72(18) . . ?
C17 Al2 C18 112.80(18) . . ?
C16 Al2 H2 104.0(16) . . ?
C17 Al2 H2 106.8(15) . . ?
C18 Al2 H2 103.7(15) . . ?
C32 Al3 C34 111.81(18) . . ?
C32 Al3 C33 114.35(17) . . ?
C34 Al3 C33 114.70(18) . . ?
C32 Al3 H4 103.9(13) . . ?
C34 Al3 H4 104.2(14) . . ?
C33 Al3 H4 106.5(13) . . ?
C36 Al4 C37 114.07(17) . . ?
C36 Al4 C35 114.12(17) . . ?
C37 Al4 C35 112.93(17) . . ?
C36 Al4 H3 103.5(12) . . ?
C37 Al4 H3 106.1(12) . . ?
C35 Al4 H3 104.8(12) . . ?
C11 O3 C9 115.7(3) . . ?
C9A O3 C11A 110.1(8) . . ?
C9A O3 Mg1 130.3(6) . . ?
C11 O3 Mg1 121.2(3) . . ?
C9 O3 Mg1 123.1(3) . . ?
C11A O3 Mg1 119.3(5) . . ?
O3 C9 C10 113.3(4) . . ?
O3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
O3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
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 . . ?
O3 C11 C12 110.9(5) . . ?
O3 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C1 C2 107.3(7) . . ?
O1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
O1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
O3 C9A C10A 109.3(12) . . ?
O3 C9A H9A1 109.8 . . ?
C10A C9A H9A1 109.8 . . ?
O3 C9A H9A2 109.8 . . ?
C10A C9A H9A2 109.8 . . ?
H9A1 C9A H9A2 108.3 . . ?
O1 C1A C2 113.2(13) . . ?
O1 C1A H1A1 108.9 . . ?
C2 C1A H1A1 108.9 . . ?
O1 C1A H1A2 108.9 . . ?
C2 C1A H1A2 108.9 . . ?
H1A1 C1A H1A2 107.8 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A O3 111.9(10) . . ?
C12A C11A H11C 109.2 . . ?
O3 C11A H11C 109.2 . . ?
C12A C11A H11D 109.2 . . ?
O3 C11A H11D 109.2 . . ?
H11C C11A H11D 107.9 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Al2 H2 Mg1 175(2) . . ?
Al1 H1 Mg1 172(3) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.072


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Pyrophoric
