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

data_mo_CS220_1_0ma_1
_database_code_depnum_ccdc_archive 'CCDC 1837386'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'MgMe2, '
_chemical_name_common            Dimethylmagnesium
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H6 Mg'
_chemical_formula_weight         54.38

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'

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

_cell_length_a                   5.8233(9)
_cell_length_b                   11.3102(17)
_cell_length_c                   5.4324(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     357.79(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1024
_cell_measurement_theta_min      3.6025
_cell_measurement_theta_max      29.99

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_F_000             120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.3257
_exptl_absorpt_correction_T_max  0.4093
_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-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1656
_diffrn_reflns_av_unetI/netI     0.0120
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.603
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             289
_reflns_number_gt                275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       '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)+(0.0331P)²+0.2317P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         289
_refine_ls_number_parameters     17
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0671
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Mg1 Mg 0.5000 0.5000 0.7500 0.0171(2) Uani 1 4 d S T P . .
C1 C 0.2887(2) 0.38703(13) 0.5000 0.0248(3) Uani 1 2 d S T P . .
H1 H 0.347(5) 0.311(2) 0.5000 0.104(11) Uiso 1 2 d S . P . .
H2 H 0.200(3) 0.3829(17) 0.617(2) 0.086(6) 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
Mg1 C1 2.2339(11) . ?
Mg1 C1 2.2339(11) 10_656 ?
Mg1 C1 2.2339(11) 2_566 ?
Mg1 C1 2.2339(11) 9_666 ?
Mg1 Mg1 2.7162(4) 9_666 ?
Mg1 Mg1 2.7162(4) 9_667 ?
Mg1 H2 2.308(18) . ?
C1 Mg1 2.2339(11) 9_666 ?
C1 H1 0.92(3) . ?
C1 H2 0.823(16) . ?

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 Mg1 C1 110.23(7) . 10_656 ?
C1 Mg1 C1 113.17(7) . 2_566 ?
C1 Mg1 C1 105.12(4) 10_656 2_566 ?
C1 Mg1 C1 105.12(4) . 9_666 ?
C1 Mg1 C1 113.17(7) 10_656 9_666 ?
C1 Mg1 C1 110.23(7) 2_566 9_666 ?
C1 Mg1 Mg1 52.56(2) . 9_666 ?
C1 Mg1 Mg1 127.44(2) 10_656 9_666 ?
C1 Mg1 Mg1 127.44(2) 2_566 9_666 ?
C1 Mg1 Mg1 52.56(2) 9_666 9_666 ?
C1 Mg1 Mg1 127.44(2) . 9_667 ?
C1 Mg1 Mg1 52.56(2) 10_656 9_667 ?
C1 Mg1 Mg1 52.56(2) 2_566 9_667 ?
C1 Mg1 Mg1 127.44(2) 9_666 9_667 ?
Mg1 Mg1 Mg1 180.0 9_666 9_667 ?
C1 Mg1 H2 20.8(4) . . ?
C1 Mg1 H2 106.2(4) 10_656 . ?
C1 Mg1 H2 95.8(5) 2_566 . ?
C1 Mg1 H2 123.7(3) 9_666 . ?
Mg1 Mg1 H2 71.8(3) 9_666 . ?
Mg1 Mg1 H2 108.2(3) 9_667 . ?
Mg1 C1 Mg1 74.88(4) . 9_666 ?
Mg1 C1 H1 109.2(14) . . ?
Mg1 C1 H1 109.2(14) 9_666 . ?
Mg1 C1 H2 84.7(12) . . ?
Mg1 C1 H2 148.2(14) 9_666 . ?
H1 C1 H2 100.3(16) . . ?

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.047


_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_CS118_0m_3
_database_code_depnum_ccdc_archive 'CCDC 1837387'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-15 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            'C20 H60 Ga4 Mg4 O4'
_chemical_formula_weight         740.80

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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   17.887(16)
_cell_length_b                   17.887
_cell_length_c                   10.612(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3396(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    105
_cell_measurement_theta_min      3.214
_cell_measurement_theta_max      26.645

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    3.235
_shelx_estimated_absorpt_T_min   0.321
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_T_max  0.7458
_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-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20771
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         29.125
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2287
_reflns_number_gt                2054
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (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)+(0.0234P)²+2.1123P] 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         2287
_refine_ls_number_parameters     122
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0182
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0466
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_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
Ga1 Ga 0.40304(2) 0.93140(2) 0.86622(2) 0.01639(6) Uani 1 1 d . . . . .
H1C H 0.3892(11) 0.8919(10) 0.4802(17) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.4325(10) 0.8578(11) 0.3680(17) 0.032(5) Uiso 1 1 d . . . . .
H1A H 0.4667(10) 0.9176(10) 0.4494(16) 0.029(4) Uiso 1 1 d . . . . .
C1 C 0.43636(8) 0.87586(7) 0.45105(12) 0.0183(3) Uani 1 1 d . . . . .
Mg1 Mg 0.46147(2) 0.82776(2) 0.72723(4) 0.01308(9) Uani 1 1 d . . . . .
O1 O 0.46582(5) 0.81827(5) 0.53282(8) 0.01277(16) Uani 1 1 d . . . . .
C2 C 0.49043(8) 0.96132(8) 0.74821(13) 0.0202(3) Uani 1 1 d . . . . .
H2C H 0.5376(16) 0.9442(15) 0.757(3) 0.082(8) Uiso 1 1 d . . . . .
H2B H 0.4846(16) 0.9681(16) 0.666(3) 0.090(9) Uiso 1 1 d . . . . .
H2A H 0.4991(18) 1.002(2) 0.772(3) 0.106(11) Uiso 1 1 d . . . . .
C3 C 0.32532(8) 0.88732(8) 0.74725(14) 0.0232(3) Uani 1 1 d . . . . .
H3C H 0.3073(11) 0.9272(12) 0.6965(19) 0.044(6) Uiso 1 1 d . . . . .
H3B H 0.3328(11) 0.8473(11) 0.6940(18) 0.041(5) Uiso 1 1 d . . . . .
H3A H 0.2832(12) 0.8707(13) 0.797(2) 0.053(6) Uiso 1 1 d . . . . .
C4 C 0.44358(9) 0.84364(8) 0.96925(14) 0.0231(3) Uani 1 1 d . . . . .
H4C H 0.4761(12) 0.8620(12) 1.031(2) 0.047(6) Uiso 1 1 d . . . . .
H4B H 0.4654(12) 0.8019(12) 0.934(2) 0.047(6) Uiso 1 1 d . . . . .
H4A H 0.4037(13) 0.8254(12) 1.011(2) 0.050(6) Uiso 1 1 d . . . . .
C5 C 0.36768(9) 1.01632(8) 0.96639(13) 0.0254(3) Uani 1 1 d . . . . .
H5A H 0.3566 1.0585 0.9105 0.038 Uiso 1 1 calc R U . . .
H5B H 0.4065 1.0310 1.0267 0.038 Uiso 1 1 calc R U . . .
H5C H 0.3223 1.0020 1.0121 0.038 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 C5 1.9589(14) . ?
Ga1 C3 2.0367(18) . ?
Ga1 C4 2.0458(15) . ?
Ga1 C2 2.0733(19) . ?
Ga1 Mg1 2.5892(9) . ?
C1 O1 1.4464(15) . ?
C1 H1C 0.943(19) . ?
C1 H1B 0.942(18) . ?
C1 H1A 0.922(18) . ?
Mg1 O1 2.0661(18) 10_577 ?
Mg1 O1 2.072(2) . ?
Mg1 O1 2.0746(9) 15_656 ?
Mg1 C2 2.4546(15) . ?
Mg1 C4 2.604(3) . ?
Mg1 C3 2.667(3) . ?
Mg1 Mg1 3.0866(15) 15_656 ?
Mg1 Mg1 3.087(2) 10_577 ?
Mg1 Mg1 3.1048(10) 4_665 ?
Mg1 H3B 2.36(2) . ?
Mg1 H4B 2.24(2) . ?
O1 Mg1 2.0660(10) 15_656 ?
O1 Mg1 2.0747(19) 10_577 ?
C2 H2C 0.90(3) . ?
C2 H2B 0.89(3) . ?
C2 H2A 0.78(4) . ?
C3 H3C 0.95(2) . ?
C3 H3B 0.92(2) . ?
C3 H3A 0.97(2) . ?
C4 H4C 0.93(2) . ?
C4 H4B 0.92(2) . ?
C4 H4A 0.90(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 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
C5 Ga1 C3 114.59(8) . . ?
C5 Ga1 C4 114.79(8) . . ?
C3 Ga1 C4 106.04(7) . . ?
C5 Ga1 C2 111.78(7) . . ?
C3 Ga1 C2 103.90(9) . . ?
C4 Ga1 C2 104.69(7) . . ?
C5 Ga1 Mg1 174.05(5) . . ?
C3 Ga1 Mg1 69.22(7) . . ?
C4 Ga1 Mg1 67.17(6) . . ?
C2 Ga1 Mg1 62.38(5) . . ?
O1 C1 H1C 110.3(11) . . ?
O1 C1 H1B 110.1(12) . . ?
H1C C1 H1B 110.3(15) . . ?
O1 C1 H1A 111.9(11) . . ?
H1C C1 H1A 106.6(15) . . ?
H1B C1 H1A 107.6(15) . . ?
O1 Mg1 O1 83.28(4) 10_577 . ?
O1 Mg1 O1 82.54(5) 10_577 15_656 ?
O1 Mg1 O1 83.07(4) . 15_656 ?
O1 Mg1 C2 100.18(5) 10_577 . ?
O1 Mg1 C2 99.34(4) . . ?
O1 Mg1 C2 176.53(4) 15_656 . ?
O1 Mg1 Ga1 132.28(3) 10_577 . ?
O1 Mg1 Ga1 129.88(4) . . ?
O1 Mg1 Ga1 128.08(4) 15_656 . ?
C2 Mg1 Ga1 48.45(4) . . ?
O1 Mg1 C4 101.87(4) 10_577 . ?
O1 Mg1 C4 174.84(5) . . ?
O1 Mg1 C4 97.15(4) 15_656 . ?
C2 Mg1 C4 80.23(5) . . ?
Ga1 Mg1 C4 46.40(4) . . ?
O1 Mg1 C3 177.85(4) 10_577 . ?
O1 Mg1 C3 98.42(4) . . ?
O1 Mg1 C3 98.95(5) 15_656 . ?
C2 Mg1 C3 78.27(6) . . ?
Ga1 Mg1 C3 45.57(3) . . ?
C4 Mg1 C3 76.44(5) . . ?
O1 Mg1 Mg1 85.39(3) 10_577 15_656 ?
O1 Mg1 Mg1 41.69(3) . 15_656 ?
O1 Mg1 Mg1 41.85(3) 15_656 15_656 ?
C2 Mg1 Mg1 140.14(4) . 15_656 ?
Ga1 Mg1 Mg1 142.29(4) . 15_656 ?
C4 Mg1 Mg1 137.64(5) . 15_656 ?
C3 Mg1 Mg1 96.75(4) . 15_656 ?
O1 Mg1 Mg1 41.82(4) 10_577 10_577 ?
O1 Mg1 Mg1 41.93(4) . 10_577 ?
O1 Mg1 Mg1 85.25(3) 15_656 10_577 ?
C2 Mg1 Mg1 98.21(4) . 10_577 ?
Ga1 Mg1 Mg1 146.64(2) . 10_577 ?
C4 Mg1 Mg1 143.22(5) . 10_577 ?
C3 Mg1 Mg1 139.67(5) . 10_577 ?
Mg1 Mg1 Mg1 60.39(5) 15_656 10_577 ?
O1 Mg1 Mg1 41.53(2) 10_577 4_665 ?
O1 Mg1 Mg1 84.83(3) . 4_665 ?
O1 Mg1 Mg1 41.32(4) 15_656 4_665 ?
C2 Mg1 Mg1 141.11(5) . 4_665 ?
Ga1 Mg1 Mg1 145.16(3) . 4_665 ?
C4 Mg1 Mg1 98.76(3) . 4_665 ?
C3 Mg1 Mg1 139.77(4) . 4_665 ?
Mg1 Mg1 Mg1 59.81(2) 15_656 4_665 ?
Mg1 Mg1 Mg1 59.80(2) 10_577 4_665 ?
O1 Mg1 H3B 162.2(5) 10_577 . ?
O1 Mg1 H3B 84.2(5) . . ?
O1 Mg1 H3B 83.4(5) 15_656 . ?
C2 Mg1 H3B 94.3(5) . . ?
Ga1 Mg1 H3B 65.5(5) . . ?
C4 Mg1 H3B 90.7(5) . . ?
C3 Mg1 H3B 19.9(5) . . ?
Mg1 Mg1 H3B 76.8(5) 15_656 . ?
Mg1 Mg1 H3B 126.0(5) 10_577 . ?
Mg1 Mg1 H3B 124.5(5) 4_665 . ?
O1 Mg1 H4B 86.8(6) 10_577 . ?
O1 Mg1 H4B 162.9(6) . . ?
O1 Mg1 H4B 81.9(5) 15_656 . ?
C2 Mg1 H4B 96.0(5) . . ?
Ga1 Mg1 H4B 66.6(6) . . ?
C4 Mg1 H4B 20.2(6) . . ?
C3 Mg1 H4B 91.9(6) . . ?
Mg1 Mg1 H4B 123.8(5) 15_656 . ?
Mg1 Mg1 H4B 128.3(6) 10_577 . ?
Mg1 Mg1 H4B 78.5(6) 4_665 . ?
H3B Mg1 H4B 102.0(7) . . ?
C1 O1 Mg1 119.35(8) . 15_656 ?
C1 O1 Mg1 121.69(8) . . ?
Mg1 O1 Mg1 96.49(4) 15_656 . ?
C1 O1 Mg1 120.23(8) . 10_577 ?
Mg1 O1 Mg1 97.15(5) 15_656 10_577 ?
Mg1 O1 Mg1 96.23(4) . 10_577 ?
Ga1 C2 Mg1 69.17(4) . . ?
Ga1 C2 H2C 123.9(17) . . ?
Mg1 C2 H2C 82.8(17) . . ?
Ga1 C2 H2B 122.7(19) . . ?
Mg1 C2 H2B 91.0(19) . . ?
H2C C2 H2B 105(2) . . ?
Ga1 C2 H2A 101(2) . . ?
Mg1 C2 H2A 166(2) . . ?
H2C C2 H2A 96(3) . . ?
H2B C2 H2A 102(3) . . ?
Ga1 C3 Mg1 65.21(6) . . ?
Ga1 C3 H3C 106.9(12) . . ?
Mg1 C3 H3C 124.3(12) . . ?
Ga1 C3 H3B 125.6(12) . . ?
Mg1 C3 H3B 60.6(12) . . ?
H3C C3 H3B 106.6(16) . . ?
Ga1 C3 H3A 108.0(13) . . ?
Mg1 C3 H3A 129.1(13) . . ?
H3C C3 H3A 106.2(17) . . ?
H3B C3 H3A 102.2(17) . . ?
Ga1 C4 Mg1 66.43(5) . . ?
Ga1 C4 H4C 109.0(13) . . ?
Mg1 C4 H4C 130.6(13) . . ?
Ga1 C4 H4B 123.7(13) . . ?
Mg1 C4 H4B 57.3(13) . . ?
H4C C4 H4B 107.7(18) . . ?
Ga1 C4 H4A 105.2(14) . . ?
Mg1 C4 H4A 123.1(14) . . ?
H4C C4 H4A 105.8(18) . . ?
H4B C4 H4A 104.0(18) . . ?
Ga1 C5 H5A 109.5 . . ?
Ga1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Ga1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?


_refine_diff_density_max         0.429
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055


_chemical_properties_physical    Air-sensitive,Moisture-sensitive,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_CS213_2_0m_4
_database_code_depnum_ccdc_archive 'CCDC 1837388'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-05-15 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            'C16 H48 Al4 Mg2 O4'
_chemical_formula_weight         461.08

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                   8.0632(17)
_cell_length_b                   9.830(2)
_cell_length_c                   18.911(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.643(3)
_cell_angle_gamma                90
_cell_volume                     1485.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4961
_cell_measurement_theta_min      2.1735
_cell_measurement_theta_max      28.22

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_T_max  0.7457
_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-tube
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17023
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         25.348
_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             2724
_reflns_number_gt                2156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       '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)+(0.0768P)²+1.5684P] 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         2724
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1587
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.002
_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
Al1 Al 0.25458(13) 0.13763(10) 0.65095(5) 0.0313(3) Uani 1 1 d . . . . .
H1C H 0.405(6) 0.081(5) 0.538(3) 0.068(15) Uiso 1 1 d . . . . .
H1B H 0.460(6) 0.020(6) 0.605(3) 0.076(16) Uiso 1 1 d . . . . .
H1A H 0.537(6) 0.145(5) 0.581(2) 0.058(14) Uiso 1 1 d . . . . .
C1 C 0.4359(6) 0.1024(4) 0.5845(2) 0.0381(9) Uani 1 1 d . . . . .
Mg1 Mg 0.37469(12) 0.32368(11) 0.56655(5) 0.0227(3) Uani 1 1 d . . . . .
O1 O 0.3174(2) 0.3390(2) 0.46402(11) 0.0249(5) Uani 1 1 d . . . . .
O2 O 0.4621(3) 0.5488(2) 0.38676(11) 0.0262(5) Uani 1 1 d . . . . .
H2C H 0.083(8) 0.345(7) 0.580(4) 0.13(3) Uiso 1 1 d . . . . .
H2B H 0.089(7) 0.315(5) 0.663(3) 0.078(16) Uiso 1 1 d . . . . .
H2A H 0.205(5) 0.406(4) 0.635(2) 0.035(10) Uiso 1 1 d . . . . .
Al2 Al 0.47027(11) 0.36672(10) 0.40348(5) 0.0234(3) Uani 1 1 d . . . . .
C2 C 0.1499(5) 0.3276(4) 0.6253(3) 0.0392(9) Uani 1 1 d . . . . .
C6 C 0.4103(5) 0.2647(4) 0.31464(19) 0.0420(9) Uani 1 1 d . . . . .
H6A H 0.5100 0.2523 0.2908 0.063 Uiso 1 1 calc R U . . .
H6B H 0.3255 0.3153 0.2832 0.063 Uiso 1 1 calc R U . . .
H6C H 0.3654 0.1756 0.3255 0.063 Uiso 1 1 calc R U . . .
C5 C 0.1440(4) 0.3257(5) 0.4362(2) 0.0502(11) Uani 1 1 d . . . . .
H5A H 0.1334 0.3059 0.3850 0.075 Uiso 1 1 calc R U . . .
H5B H 0.0855 0.4107 0.4438 0.075 Uiso 1 1 calc R U . . .
H5C H 0.0945 0.2512 0.4608 0.075 Uiso 1 1 calc R U . . .
C4 C 0.0745(6) 0.0054(5) 0.6255(3) 0.0634(13) Uani 1 1 d . . . . .
H4A H -0.0187 0.0254 0.6522 0.095 Uiso 1 1 calc R U . . .
H4B H 0.1165 -0.0865 0.6372 0.095 Uiso 1 1 calc R U . . .
H4C H 0.0357 0.0112 0.5742 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3693(6) 0.1416(5) 0.7496(2) 0.0562(12) Uani 1 1 d . . . . .
H3A H 0.2860 0.1429 0.7829 0.084 Uiso 1 1 calc R U . . .
H3B H 0.4391 0.2233 0.7566 0.084 Uiso 1 1 calc R U . . .
H3C H 0.4398 0.0606 0.7584 0.084 Uiso 1 1 calc R U . . .
C8 C 0.3318(5) 0.5998(4) 0.3349(2) 0.0486(11) Uani 1 1 d . . . . .
H8A H 0.3030 0.6926 0.3477 0.073 Uiso 1 1 calc R U . . .
H8B H 0.2330 0.5413 0.3335 0.073 Uiso 1 1 calc R U . . .
H8C H 0.3702 0.6004 0.2878 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6908(4) 0.3321(3) 0.45933(17) 0.0263(7) Uani 1 1 d . . . . .
H7A H 0.7786 0.3444 0.4287 0.039 Uiso 1 1 calc R U . . .
H7B H 0.6944 0.2387 0.4776 0.039 Uiso 1 1 calc R U . . .
H7C H 0.7087 0.3960 0.4994 0.039 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C4 1.961(4) . ?
Al1 C3 1.969(4) . ?
Al1 C1 2.080(4) . ?
Al1 C2 2.080(4) . ?
Al1 Mg1 2.6909(15) . ?
C1 Mg1 2.246(4) . ?
Mg1 O1 1.938(2) . ?
Mg1 O2 1.943(2) 3_666 ?
Mg1 C2 2.249(4) . ?
Mg1 Al2 3.3037(15) . ?
Mg1 Al2 3.3104(15) 3_666 ?
O1 C5 1.433(4) . ?
O1 Al2 1.811(2) . ?
O2 C8 1.429(4) . ?
O2 Al2 1.817(2) . ?
O2 Mg1 1.943(2) 3_666 ?
Al2 C6 1.961(3) . ?
Al2 C7 1.973(3) . ?
Al2 Mg1 3.3103(15) 3_666 ?
Al1 Mg1 2.6910(15) . ?
Al2 Mg1 3.3038(15) . ?

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
C4 Al1 C3 119.0(2) . . ?
C4 Al1 C1 107.3(2) . . ?
C3 Al1 C1 107.23(19) . . ?
C4 Al1 C2 105.9(2) . . ?
C3 Al1 C2 109.2(2) . . ?
C1 Al1 C2 107.73(16) . . ?
C4 Al1 Mg1 128.17(16) . . ?
C3 Al1 Mg1 112.80(15) . . ?
C1 Al1 Mg1 54.37(12) . . ?
C2 Al1 Mg1 54.43(11) . . ?
Al1 C1 Mg1 76.81(13) . . ?
O1 Mg1 O2 117.46(10) . 3_666 ?
O1 Mg1 C1 104.16(14) . . ?
O2 Mg1 C1 115.74(15) 3_666 . ?
O1 Mg1 C2 113.10(15) . . ?
O2 Mg1 C2 107.85(15) 3_666 . ?
C1 Mg1 C2 96.74(15) . . ?
O1 Mg1 Al1 126.13(8) . . ?
O2 Mg1 Al1 116.40(8) 3_666 . ?
C1 Mg1 Al1 48.82(11) . . ?
C2 Mg1 Al1 48.80(11) . . ?
O1 Mg1 Al2 27.18(6) . . ?
O2 Mg1 Al2 96.51(7) 3_666 . ?
C1 Mg1 Al2 101.01(11) . . ?
C2 Mg1 Al2 139.66(13) . . ?
Al1 Mg1 Al2 141.97(5) . . ?
O1 Mg1 Al2 97.70(8) . 3_666 ?
O2 Mg1 Al2 27.29(7) 3_666 3_666 ?
C1 Mg1 Al2 142.56(13) . 3_666 ?
C2 Mg1 Al2 102.16(12) . 3_666 ?
Al1 Mg1 Al2 132.91(5) . 3_666 ?
Al2 Mg1 Al2 84.97(3) . 3_666 ?
C5 O1 Al2 119.6(2) . . ?
C5 O1 Mg1 116.8(2) . . ?
Al2 O1 Mg1 123.55(11) . . ?
C8 O2 Al2 118.1(2) . . ?
C8 O2 Mg1 118.5(2) . 3_666 ?
Al2 O2 Mg1 123.35(12) . 3_666 ?
O1 Al2 O2 104.25(11) . . ?
O1 Al2 C6 110.72(15) . . ?
O2 Al2 C6 110.81(15) . . ?
O1 Al2 C7 106.04(12) . . ?
O2 Al2 C7 105.81(13) . . ?
C6 Al2 C7 118.19(16) . . ?
O1 Al2 Mg1 29.27(7) . . ?
O2 Al2 Mg1 106.32(8) . . ?
C6 Al2 Mg1 132.27(13) . . ?
C7 Al2 Mg1 77.51(10) . . ?
O1 Al2 Mg1 107.66(8) . 3_666 ?
O2 Al2 Mg1 29.36(7) . 3_666 ?
C6 Al2 Mg1 131.39(13) . 3_666 ?
C7 Al2 Mg1 76.94(10) . 3_666 ?
Mg1 Al2 Mg1 95.03(3) . 3_666 ?
Al1 C2 Mg1 76.77(13) . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.076


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