# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_deeda
_database_code_depnum_ccdc_archive 'CCDC 1527545'
_audit_update_record             
;
2017-01-15 deposited with the CCDC.
2017-03-10 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         'C12 H32 Cl2 Mg N4'
_chemical_formula_sum            'C12 H32 Cl2 Mg N4'
_chemical_formula_weight         327.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   6.7256(4)
_cell_length_b                   7.9186(5)
_cell_length_c                   8.2724(5)
_cell_angle_alpha                84.028(2)
_cell_angle_beta                 84.0440(10)
_cell_angle_gamma                84.4590(10)
_cell_volume                     434.17(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7937
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      34.97
_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             178
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.803
_exptl_crystal_size_mid          0.612
_exptl_crystal_size_min          0.536
_exptl_absorpt_coefficient_mu    0.405
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            11005
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.596
_diffrn_reflns_theta_max         35.027
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3531
_reflns_number_gt                3252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0307P)²+0.0603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3531
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
C1 C 0.23593(11) 0.89752(9) 0.16573(9) 0.02568(13) Uani 1 1 d . . . . .
H1A H 0.2375 0.9899 0.2356 0.039 Uiso 1 1 calc R U . . .
H1B H 0.3556 0.8961 0.0873 0.039 Uiso 1 1 calc R U . . .
H1C H 0.1155 0.9157 0.1067 0.039 Uiso 1 1 calc R U . . .
C2 C 0.23467(10) 0.72914(8) 0.26991(8) 0.02063(11) Uani 1 1 d . . . . .
H2A H 0.3552 0.7124 0.3310 0.025 Uiso 1 1 calc R U . . .
H2B H 0.1150 0.7320 0.3504 0.025 Uiso 1 1 calc R U . . .
C3 C 0.19708(9) 0.42587(8) 0.27831(8) 0.01994(11) Uani 1 1 d . . . . .
H3A H 0.1370 0.3459 0.2170 0.024 Uiso 1 1 calc R U . . .
H3B H 0.1010 0.4532 0.3729 0.024 Uiso 1 1 calc R U . . .
C4 C 0.39140(10) 0.34161(8) 0.33860(7) 0.02043(11) Uani 1 1 d . . . . .
H4A H 0.4533 0.4219 0.3982 0.025 Uiso 1 1 calc R U . . .
H4B H 0.3634 0.2399 0.4148 0.025 Uiso 1 1 calc R U . . .
C5 C 0.73323(9) 0.23176(8) 0.24848(8) 0.02027(11) Uani 1 1 d . . . . .
H5A H 0.7805 0.3208 0.3071 0.024 Uiso 1 1 calc R U . . .
H5B H 0.8264 0.2185 0.1489 0.024 Uiso 1 1 calc R U . . .
C6 C 0.74336(11) 0.06440(9) 0.35695(9) 0.02553(13) Uani 1 1 d . . . . .
H6A H 0.8815 0.0342 0.3842 0.038 Uiso 1 1 calc R U . . .
H6B H 0.6546 0.0768 0.4575 0.038 Uiso 1 1 calc R U . . .
H6C H 0.7006 -0.0257 0.2990 0.038 Uiso 1 1 calc R U . . .
N1 N 0.23224(7) 0.58383(7) 0.17153(6) 0.01607(9) Uani 1 1 d . . . . .
H1N1 H 0.1312 0.6063 0.1191 0.019 Uiso 1 1 d R U . . .
N2 N 0.53099(7) 0.29084(6) 0.19895(6) 0.01611(9) Uani 1 1 d . . . . .
H1N2 H 0.4848 0.2054 0.1647 0.019 Uiso 1 1 d R U . . .
Mg1 Mg 0.5000 0.5000 0.0000 0.01388(6) Uani 1 2 d S . P . .
Cl1 Cl 0.73333(2) 0.66581(2) 0.12273(2) 0.02048(4) 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 C2 1.5107(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.4791(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.4780(8) . ?
C3 C4 1.5165(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.4753(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.4798(8) . ?
C5 C6 1.5211(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N1 Mg1 2.2654(5) . ?
N1 H1N1 0.8386 . ?
N2 Mg1 2.2209(5) . ?
N2 H1N2 0.8565 . ?
Mg1 N2 2.2209(5) 2_665 ?
Mg1 N1 2.2654(5) 2_665 ?
Mg1 Cl1 2.49463(16) . ?
Mg1 Cl1 2.49464(17) 2_665 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 112.22(5) . . ?
N1 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C3 C4 111.04(5) . . ?
N1 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 109.83(5) . . ?
N2 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N2 C5 C6 114.48(5) . . ?
N2 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N2 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
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 . . ?
C3 N1 C2 110.65(5) . . ?
C3 N1 Mg1 102.55(3) . . ?
C2 N1 Mg1 121.82(4) . . ?
C3 N1 H1N1 106.2 . . ?
C2 N1 H1N1 105.4 . . ?
Mg1 N1 H1N1 109.3 . . ?
C4 N2 C5 111.85(5) . . ?
C4 N2 Mg1 106.53(4) . . ?
C5 N2 Mg1 119.06(4) . . ?
C4 N2 H1N2 106.6 . . ?
C5 N2 H1N2 106.8 . . ?
Mg1 N2 H1N2 105.2 . . ?
N2 Mg1 N2 180.0 2_665 . ?
N2 Mg1 N1 98.620(18) 2_665 . ?
N2 Mg1 N1 81.380(19) . . ?
N2 Mg1 N1 81.380(19) 2_665 2_665 ?
N2 Mg1 N1 98.620(19) . 2_665 ?
N1 Mg1 N1 180.0 . 2_665 ?
N2 Mg1 Cl1 89.365(14) 2_665 . ?
N2 Mg1 Cl1 90.635(14) . . ?
N1 Mg1 Cl1 93.411(14) . . ?
N1 Mg1 Cl1 86.589(14) 2_665 . ?
N2 Mg1 Cl1 90.635(14) 2_665 2_665 ?
N2 Mg1 Cl1 89.365(14) . 2_665 ?
N1 Mg1 Cl1 86.589(14) . 2_665 ?
N1 Mg1 Cl1 93.411(14) 2_665 2_665 ?
Cl1 Mg1 Cl1 180.0 . 2_665 ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_dme
_database_code_depnum_ccdc_archive 'CCDC 1527547'
_audit_update_record             
;
2017-01-15 deposited with the CCDC.
2017-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H10 Cl2 Mg O2'
_chemical_formula_sum            'C4 H10 Cl2 Mg O2'
_chemical_formula_weight         185.33

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'
Cl Cl 0.1484 0.1585 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   9.2117(4)
_cell_length_b                   13.5279(4)
_cell_length_c                   13.0025(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.5400(10)
_cell_angle_gamma                90
_cell_volume                     1568.41(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9749
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      37.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            51157
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.736
_diffrn_reflns_theta_max         36.490
_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             3854
_reflns_number_gt                3588
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0256P)²+0.8070P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3854
_refine_ls_number_parameters     82
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.88255(7) 0.55320(5) 0.10321(6) 0.01777(11) Uani 1 1 d . . . . .
H1A H 0.8453 0.4940 0.0615 0.027 Uiso 1 1 calc R U . . .
H1B H 0.9583 0.5855 0.0737 0.027 Uiso 1 1 calc R U . . .
H1C H 0.9275 0.5344 0.1771 0.027 Uiso 1 1 calc R U . . .
C2 C 0.80703(7) 0.70924(5) 0.15909(5) 0.01565(10) Uani 1 1 d . . . . .
H2A H 0.8945 0.7389 0.1393 0.019 Uiso 1 1 calc R U . . .
H2B H 0.8349 0.6950 0.2362 0.019 Uiso 1 1 calc R U . . .
C3 C 0.67476(8) 0.77791(5) 0.13146(6) 0.01676(11) Uani 1 1 d . . . . .
H3A H 0.6934 0.8369 0.1780 0.020 Uiso 1 1 calc R U . . .
H3B H 0.6569 0.8000 0.0567 0.020 Uiso 1 1 calc R U . . .
C4 C 0.41255(8) 0.78234(5) 0.11487(5) 0.01664(11) Uani 1 1 d . . . . .
H4A H 0.3275 0.7440 0.1260 0.025 Uiso 1 1 calc R U . . .
H4B H 0.4238 0.8429 0.1576 0.025 Uiso 1 1 calc R U . . .
H4C H 0.3946 0.7997 0.0395 0.025 Uiso 1 1 calc R U . . .
Mg1 Mg 0.54768(2) 0.56887(2) 0.12297(2) 0.00952(4) Uani 1 1 d . . . . .
Cl1 Cl 0.57864(2) 0.39885(2) 0.06891(2) 0.01142(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31652(2) 0.54382(2) 0.18331(2) 0.01109(3) Uani 1 1 d . . . . .
O1 O 0.76041(5) 0.62014(3) 0.09928(4) 0.01247(8) Uani 1 1 d . . . . .
O2 O 0.54713(5) 0.72439(3) 0.14646(4) 0.01214(7) 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 1.4353(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.4402(8) . ?
C2 C3 1.5023(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 O2 1.4350(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.4369(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Mg1 O2 2.1261(5) . ?
Mg1 O1 2.1723(5) . ?
Mg1 Cl1 2.4426(3) . ?
Mg1 Cl2 2.4705(3) . ?
Mg1 Cl1 2.5123(3) 5_665 ?
Mg1 Cl2 2.5382(3) 2_655 ?
Mg1 Mg1 3.6138(4) 5_665 ?
Mg1 Mg1 3.6251(4) 2_655 ?
Cl1 Mg1 2.5122(3) 5_665 ?
Cl2 Mg1 2.5381(3) 2_655 ?

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 105.92(5) . . ?
O1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
O1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.7 . . ?
O2 C3 C2 107.37(5) . . ?
O2 C3 H3A 110.2 . . ?
C2 C3 H3A 110.2 . . ?
O2 C3 H3B 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
O2 C4 H4A 109.5 . . ?
O2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 Mg1 O1 74.879(19) . . ?
O2 Mg1 Cl1 167.899(17) . . ?
O1 Mg1 Cl1 94.887(15) . . ?
O2 Mg1 Cl2 93.255(15) . . ?
O1 Mg1 Cl2 165.677(17) . . ?
Cl1 Mg1 Cl2 97.729(9) . . ?
O2 Mg1 Cl1 87.332(15) . 5_665 ?
O1 Mg1 Cl1 90.753(15) . 5_665 ?
Cl1 Mg1 Cl1 86.349(8) . 5_665 ?
Cl2 Mg1 Cl1 96.775(9) . 5_665 ?
O2 Mg1 Cl2 90.452(15) . 2_655 ?
O1 Mg1 Cl2 86.900(15) . 2_655 ?
Cl1 Mg1 Cl2 95.499(9) . 2_655 ?
Cl2 Mg1 Cl2 85.174(8) . 2_655 ?
Cl1 Mg1 Cl2 177.125(11) 5_665 2_655 ?
O2 Mg1 Mg1 128.942(17) . 5_665 ?
O1 Mg1 Mg1 93.825(15) . 5_665 ?
Cl1 Mg1 Mg1 43.930(6) . 5_665 ?
Cl2 Mg1 Mg1 99.957(10) . 5_665 ?
Cl1 Mg1 Mg1 42.419(6) 5_665 5_665 ?
Cl2 Mg1 Mg1 139.384(11) 2_655 5_665 ?
O2 Mg1 Mg1 81.908(14) . 2_655 ?
O1 Mg1 Mg1 124.247(16) . 2_655 ?
Cl1 Mg1 Mg1 109.559(6) . 2_655 ?
Cl2 Mg1 Mg1 44.376(6) . 2_655 ?
Cl1 Mg1 Mg1 138.346(11) 5_665 2_655 ?
Cl2 Mg1 Mg1 42.901(6) 2_655 2_655 ?
Mg1 Mg1 Mg1 138.220(9) 5_665 2_655 ?
Mg1 Cl1 Mg1 93.651(8) . 5_665 ?
Mg1 Cl2 Mg1 92.723(8) . 2_655 ?
C1 O1 C2 112.58(5) . . ?
C1 O1 Mg1 121.36(4) . . ?
C2 O1 Mg1 110.37(4) . . ?
C3 O2 C4 111.31(5) . . ?
C3 O2 Mg1 116.62(4) . . ?
C4 O2 Mg1 122.13(4) . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.057

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_dmp
_database_code_depnum_ccdc_archive 'CCDC 1527546'
_audit_update_record             
;
2017-01-15 deposited with the CCDC.
2017-03-10 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         'C10 H26 Cl4 Mg2 O5'
_chemical_formula_sum            'C10 H26 Cl4 Mg2 O5'
_chemical_formula_weight         416.73

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.1550(3)
_cell_length_b                   17.8774(8)
_cell_length_c                   14.0589(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.905(2)
_cell_angle_gamma                90
_cell_volume                     1989.59(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      35.48
_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    0.671
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'


_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_device       '62mm x 62mm CCD camera on κ-goniostat'
_diffrn_detector_area_resol_mean 16 # 8 for binned mode
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_reflns_number            25520
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             6244
_reflns_number_gt                4737
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond v.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'

_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)+(0.0373P)²+0.7620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6244
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0871
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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 -0.0298(2) 0.11274(11) 0.07800(13) 0.0321(4) Uani 1 1 d . . . . .
H8L1 H 0.0565 0.0987 0.0433 0.048 Uiso 1 1 calc R U . . .
H8L2 H -0.1202 0.0753 0.0653 0.048 Uiso 1 1 calc R U . . .
H8L3 H -0.0767 0.1618 0.0548 0.048 Uiso 1 1 calc R U . . .
C2 C -0.0802(2) 0.13700(10) 0.23435(13) 0.0286(4) Uani 1 1 d . . . . .
H02A H -0.1731 0.0999 0.2209 0.034 Uiso 1 1 calc R U . . .
H02B H -0.1283 0.1865 0.2113 0.034 Uiso 1 1 calc R U . . .
C3 C -0.0027(2) 0.14024(10) 0.34311(13) 0.0273(3) Uani 1 1 d . . . . .
H4Q1 H 0.0989 0.1725 0.3547 0.033 Uiso 1 1 calc R U . . .
H4Q2 H -0.0843 0.1642 0.3755 0.033 Uiso 1 1 calc R U . . .
C4 C 0.04678(19) 0.06555(9) 0.39040(12) 0.0239(3) Uani 1 1 d . . . . .
H01A H 0.0783 0.0715 0.4625 0.029 Uiso 1 1 calc R U . . .
H01B H -0.0507 0.0310 0.3734 0.029 Uiso 1 1 calc R U . . .
C5 C 0.2281(2) -0.03837(10) 0.40196(13) 0.0289(4) Uani 1 1 d . . . . .
H00A H 0.3235 -0.0598 0.3801 0.043 Uiso 1 1 calc R U . . .
H00B H 0.2586 -0.0333 0.4735 0.043 Uiso 1 1 calc R U . . .
H00C H 0.1298 -0.0714 0.3823 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4526(2) 0.06628(11) 0.06777(12) 0.0307(4) Uani 1 1 d . . . . .
H3Q1 H 0.4433 0.0142 0.0877 0.046 Uiso 1 1 calc R U . . .
H3Q2 H 0.3945 0.0722 -0.0014 0.046 Uiso 1 1 calc R U . . .
H3Q3 H 0.5720 0.0795 0.0770 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3881(3) 0.19150(11) 0.09889(17) 0.0438(5) Uani 1 1 d . . . . .
H10C H 0.3165 0.1995 0.0321 0.053 Uiso 1 1 calc R U . . .
H10D H 0.5064 0.2030 0.0979 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3317(3) 0.24310(11) 0.16983(17) 0.0416(5) Uani 1 1 d . . . . .
H10A H 0.3399 0.2954 0.1481 0.050 Uiso 1 1 calc R U . . .
H10B H 0.2113 0.2329 0.1671 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4308(2) 0.23619(10) 0.27425(17) 0.0365(4) Uani 1 1 d . . . . .
H8G1 H 0.5530 0.2354 0.2765 0.044 Uiso 1 1 calc R U . . .
H8G2 H 0.4083 0.2802 0.3120 0.044 Uiso 1 1 calc R U . . .
C10 C 0.4634(3) 0.16711(12) 0.42183(14) 0.0373(4) Uani 1 1 d . . . . .
H2E1 H 0.4314 0.1210 0.4506 0.056 Uiso 1 1 calc R U . . .
H2E2 H 0.5865 0.1689 0.4318 0.056 Uiso 1 1 calc R U . . .
H2E3 H 0.4255 0.2105 0.4535 0.056 Uiso 1 1 calc R U . . .
O1 O 0.04530(13) 0.11634(6) 0.18170(8) 0.0223(2) Uani 1 1 d . . . . .
O2 O 0.18772(13) 0.03405(6) 0.35797(8) 0.0207(2) Uani 1 1 d . . . . .
O3 O 0.37587(14) 0.11489(7) 0.12688(9) 0.0256(2) Uani 1 1 d . . . . .
O4 O 0.38530(14) 0.16849(6) 0.31846(9) 0.0258(2) Uani 1 1 d . . . . .
O5 O 0.20452(13) -0.02187(6) 0.16589(8) 0.0231(2) Uani 1 1 d . . . . .
H1O5 H 0.1052 -0.0340 0.1668 0.028 Uiso 1 1 d R U . . .
H2O5 H 0.2615 -0.0613 0.1655 0.028 Uiso 1 1 d R U . . .
Mg1 Mg 0.28618(6) 0.07239(3) 0.24209(4) 0.01660(10) Uani 1 1 d . . . . .
Mg2 Mg 0.65738(6) -0.10610(3) 0.25858(4) 0.01862(11) Uani 1 1 d . . . . .
Cl1 Cl 0.57209(4) 0.01154(2) 0.31160(3) 0.02155(8) Uani 1 1 d . . . . .
Cl2 Cl 0.42118(5) -0.15925(2) 0.15468(3) 0.02648(9) Uani 1 1 d . . . . .
Cl3 Cl 0.85336(5) -0.08068(3) 0.16757(3) 0.02982(10) Uani 1 1 d . . . . .
Cl4 Cl 0.77329(6) -0.17759(3) 0.39250(3) 0.03497(11) 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 1.441(2) . ?
C1 H8L1 0.9800 . ?
C1 H8L2 0.9800 . ?
C1 H8L3 0.9800 . ?
C2 O1 1.4476(18) . ?
C2 C3 1.509(3) . ?
C2 H02A 0.9900 . ?
C2 H02B 0.9900 . ?
C3 C4 1.503(2) . ?
C3 H4Q1 0.9900 . ?
C3 H4Q2 0.9900 . ?
C4 O2 1.4483(17) . ?
C4 H01A 0.9900 . ?
C4 H01B 0.9900 . ?
C5 O2 1.438(2) . ?
C5 H00A 0.9800 . ?
C5 H00B 0.9800 . ?
C5 H00C 0.9800 . ?
C6 O3 1.445(2) . ?
C6 H3Q1 0.9800 . ?
C6 H3Q2 0.9800 . ?
C6 H3Q3 0.9800 . ?
C7 O3 1.435(2) . ?
C7 C8 1.509(3) . ?
C7 H10C 0.9900 . ?
C7 H10D 0.9900 . ?
C8 C9 1.501(3) . ?
C8 H10A 0.9900 . ?
C8 H10B 0.9900 . ?
C9 O4 1.449(2) . ?
C9 H8G1 0.9900 . ?
C9 H8G2 0.9900 . ?
C10 O4 1.440(2) . ?
C10 H2E1 0.9800 . ?
C10 H2E2 0.9800 . ?
C10 H2E3 0.9800 . ?
O1 Mg1 2.0965(11) . ?
O2 Mg1 2.0971(11) . ?
O3 Mg1 2.0749(12) . ?
O4 Mg1 2.0835(12) . ?
O5 Mg1 2.0218(12) . ?
O5 H1O5 0.8413 . ?
O5 H2O5 0.8454 . ?
Mg1 Cl1 2.5455(6) . ?
Mg2 Cl4 2.2839(7) . ?
Mg2 Cl3 2.3197(6) . ?
Mg2 Cl2 2.3225(6) . ?
Mg2 Cl1 2.3899(6) . ?

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 H8L1 109.5 . . ?
O1 C1 H8L2 109.5 . . ?
H8L1 C1 H8L2 109.5 . . ?
O1 C1 H8L3 109.5 . . ?
H8L1 C1 H8L3 109.5 . . ?
H8L2 C1 H8L3 109.5 . . ?
O1 C2 C3 110.65(13) . . ?
O1 C2 H02A 109.5 . . ?
C3 C2 H02A 109.5 . . ?
O1 C2 H02B 109.5 . . ?
C3 C2 H02B 109.5 . . ?
H02A C2 H02B 108.1 . . ?
C4 C3 C2 114.63(15) . . ?
C4 C3 H4Q1 108.6 . . ?
C2 C3 H4Q1 108.6 . . ?
C4 C3 H4Q2 108.6 . . ?
C2 C3 H4Q2 108.6 . . ?
H4Q1 C3 H4Q2 107.6 . . ?
O2 C4 C3 110.80(12) . . ?
O2 C4 H01A 109.5 . . ?
C3 C4 H01A 109.5 . . ?
O2 C4 H01B 109.5 . . ?
C3 C4 H01B 109.5 . . ?
H01A C4 H01B 108.1 . . ?
O2 C5 H00A 109.5 . . ?
O2 C5 H00B 109.5 . . ?
H00A C5 H00B 109.5 . . ?
O2 C5 H00C 109.5 . . ?
H00A C5 H00C 109.5 . . ?
H00B C5 H00C 109.5 . . ?
O3 C6 H3Q1 109.5 . . ?
O3 C6 H3Q2 109.5 . . ?
H3Q1 C6 H3Q2 109.5 . . ?
O3 C6 H3Q3 109.5 . . ?
H3Q1 C6 H3Q3 109.5 . . ?
H3Q2 C6 H3Q3 109.5 . . ?
O3 C7 C8 110.49(15) . . ?
O3 C7 H10C 109.6 . . ?
C8 C7 H10C 109.6 . . ?
O3 C7 H10D 109.6 . . ?
C8 C7 H10D 109.6 . . ?
H10C C7 H10D 108.1 . . ?
C9 C8 C7 114.71(17) . . ?
C9 C8 H10A 108.6 . . ?
C7 C8 H10A 108.6 . . ?
C9 C8 H10B 108.6 . . ?
C7 C8 H10B 108.6 . . ?
H10A C8 H10B 107.6 . . ?
O4 C9 C8 110.80(15) . . ?
O4 C9 H8G1 109.5 . . ?
C8 C9 H8G1 109.5 . . ?
O4 C9 H8G2 109.5 . . ?
C8 C9 H8G2 109.5 . . ?
H8G1 C9 H8G2 108.1 . . ?
O4 C10 H2E1 109.5 . . ?
O4 C10 H2E2 109.5 . . ?
H2E1 C10 H2E2 109.5 . . ?
O4 C10 H2E3 109.5 . . ?
H2E1 C10 H2E3 109.5 . . ?
H2E2 C10 H2E3 109.5 . . ?
C1 O1 C2 110.37(12) . . ?
C1 O1 Mg1 121.47(10) . . ?
C2 O1 Mg1 126.67(10) . . ?
C5 O2 C4 109.37(11) . . ?
C5 O2 Mg1 122.50(9) . . ?
C4 O2 Mg1 126.76(9) . . ?
C7 O3 C6 110.39(13) . . ?
C7 O3 Mg1 128.62(11) . . ?
C6 O3 Mg1 120.75(10) . . ?
C10 O4 C9 110.52(14) . . ?
C10 O4 Mg1 121.91(11) . . ?
C9 O4 Mg1 125.13(11) . . ?
Mg1 O5 H1O5 113.7 . . ?
Mg1 O5 H2O5 125.9 . . ?
H1O5 O5 H2O5 108.6 . . ?
O5 Mg1 O3 91.41(5) . . ?
O5 Mg1 O4 176.31(5) . . ?
O3 Mg1 O4 86.24(5) . . ?
O5 Mg1 O1 86.59(5) . . ?
O3 Mg1 O1 91.06(5) . . ?
O4 Mg1 O1 96.28(5) . . ?
O5 Mg1 O2 90.02(5) . . ?
O3 Mg1 O2 177.17(5) . . ?
O4 Mg1 O2 92.45(5) . . ?
O1 Mg1 O2 86.60(4) . . ?
O5 Mg1 Cl1 90.11(4) . . ?
O3 Mg1 Cl1 89.65(4) . . ?
O4 Mg1 Cl1 87.04(4) . . ?
O1 Mg1 Cl1 176.64(4) . . ?
O2 Mg1 Cl1 92.78(4) . . ?
Cl4 Mg2 Cl3 111.15(3) . . ?
Cl4 Mg2 Cl2 113.95(3) . . ?
Cl3 Mg2 Cl2 108.09(3) . . ?
Cl4 Mg2 Cl1 109.21(2) . . ?
Cl3 Mg2 Cl1 106.88(3) . . ?
Cl2 Mg2 Cl1 107.25(2) . . ?
Mg2 Cl1 Mg1 124.38(2) . . ?

_refine_diff_density_max         0.435
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.069

