# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1437045'
_audit_update_record             
;
2015-11-16 deposited with the CCDC.
2016-01-15 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         
;          
C12 H18 Mg N6, 2(C2 F6 N O4 S2)
;
_chemical_formula_sum            'C16 H18 F12 Mg N8 O8 S4'
_chemical_formula_weight         830.93

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   8.8749(5)
_cell_length_b                   15.2823(8)
_cell_length_c                   12.9264(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.857(2)
_cell_angle_gamma                90
_cell_volume                     1694.58(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       chunk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8018
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'RAPID AUTO 2.40 (Rigaku 2006)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku R-AXIS RapidII'
_diffrn_measurement_method       'imaging plate'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16182
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.125
_diffrn_reflns_theta_max         27.434
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3855
_reflns_number_gt                3394
_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       'Rigaku R-AXIS Rapid-II'
_computing_cell_refinement       'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_data_reduction        'RAPID AUTO 2.40 (Rigaku 2006)'
_computing_structure_solution    'SIR2008 (Altmare et al., 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)+(0.0439P)²+0.5074P] 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         3855
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0825
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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
S2 S 0.91175(4) 0.03043(2) 0.73382(3) 0.02506(10) Uani 1 1 d . . . . .
S1 S 1.01084(4) 0.17654(2) 0.63690(3) 0.02628(10) Uani 1 1 d . . . . .
Mg1 Mg 0.5000 0.0000 0.0000 0.02046(14) Uani 1 2 d S . P . .
F2 F 1.27080(11) 0.26357(6) 0.66519(8) 0.0388(2) Uani 1 1 d . . . . .
F5 F 0.69016(13) -0.02510(7) 0.57024(8) 0.0464(3) Uani 1 1 d . . . . .
F1 F 1.29204(13) 0.12690(7) 0.63277(11) 0.0545(3) Uani 1 1 d . . . . .
O4 O 0.90860(14) 0.08099(7) 0.82609(9) 0.0350(3) Uani 1 1 d . . . . .
N41 N 0.37508(14) -0.03897(8) -0.15841(9) 0.0250(2) Uani 1 1 d . . . . .
O3 O 0.96349(14) -0.05850(7) 0.74827(10) 0.0364(3) Uani 1 1 d . . . . .
F4 F 0.64354(13) 0.09908(8) 0.63381(11) 0.0586(3) Uani 1 1 d . . . . .
N61 N 0.69438(14) -0.07703(8) -0.01653(9) 0.0265(3) Uani 1 1 d . . . . .
N81 N 0.59334(14) 0.11154(8) -0.06459(9) 0.0249(2) Uani 1 1 d . . . . .
F6 F 0.62752(13) -0.01981(9) 0.71958(10) 0.0608(4) Uani 1 1 d . . . . .
F3 F 1.27023(14) 0.16773(8) 0.78725(9) 0.0555(3) Uani 1 1 d . . . . .
C8 C 0.63443(16) 0.17338(9) -0.09804(11) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.95483(16) 0.23339(7) 0.70596(12) 0.0449(3) Uani 1 1 d . . . . .
N1 N 0.98506(16) 0.07505(8) 0.64871(11) 0.0312(3) Uani 1 1 d . . . . .
C4 C 0.32266(16) -0.06304(9) -0.24319(11) 0.0239(3) Uani 1 1 d . . . . .
C1 C 1.22300(18) 0.18330(9) 0.68332(13) 0.0300(3) Uani 1 1 d . . . . .
O1 O 0.97927(17) 0.19879(9) 0.52653(10) 0.0508(4) Uani 1 1 d . . . . .
C2 C 0.70687(19) 0.02083(11) 0.66014(13) 0.0351(3) Uani 1 1 d . . . . .
C3 C 0.2582(2) -0.09421(11) -0.35208(12) 0.0327(3) Uani 1 1 d . . . . .
H3A H 0.3417 -0.1083 -0.3840 0.049 Uiso 1 1 calc R U . . .
H3B H 0.1943 -0.0494 -0.3934 0.049 Uiso 1 1 calc R U . . .
H3C H 0.1963 -0.1455 -0.3507 0.049 Uiso 1 1 calc R U . . .
C6 C 0.79316(17) -0.12066(10) -0.02685(11) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.6861(2) 0.25274(10) -0.14102(15) 0.0340(3) Uani 1 1 d . . . . .
C5 C 0.9184(2) -0.17780(13) -0.03988(16) 0.0407(4) Uani 1 1 d . . . . .
H7A H 0.763(3) 0.2388(14) -0.1823(17) 0.051(6) Uiso 1 1 d . . . . .
H7B H 0.599(3) 0.2811(15) -0.1802(17) 0.054(6) Uiso 1 1 d . . . . .
H7C H 0.736(3) 0.2868(16) -0.0831(19) 0.059(6) Uiso 1 1 d . . . . .
H5B H 0.984(3) -0.1446(18) -0.060(2) 0.074(8) Uiso 1 1 d . . . . .
H5C H 0.966(3) -0.2011(19) 0.027(3) 0.086(9) Uiso 1 1 d . . . . .
H5A H 0.884(3) -0.225(2) -0.089(2) 0.088(9) 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
S2 O4 1.4273(11) . ?
S2 O3 1.4314(11) . ?
S2 N1 1.5702(13) . ?
S2 C2 1.8294(17) . ?
S1 O1 1.4228(12) . ?
S1 O2 1.4235(13) . ?
S1 N1 1.5809(13) . ?
S1 C1 1.8266(16) . ?
Mg1 N61 2.1439(12) 3_655 ?
Mg1 N61 2.1439(12) . ?
Mg1 N41 2.1477(12) 3_655 ?
Mg1 N41 2.1477(12) . ?
Mg1 N81 2.1549(12) . ?
Mg1 N81 2.1550(12) 3_655 ?
F2 C1 1.3382(17) . ?
F5 C2 1.3330(19) . ?
F1 C1 1.3232(18) . ?
N41 C4 1.1363(18) . ?
F4 C2 1.328(2) . ?
N61 C6 1.1362(19) . ?
N81 C8 1.1376(18) . ?
F6 C2 1.3226(19) . ?
F3 C1 1.3222(18) . ?
C8 C7 1.456(2) . ?
C4 C3 1.4568(19) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 C5 1.457(2) . ?
C7 H7A 0.99(2) . ?
C7 H7B 0.91(2) . ?
C7 H7C 0.93(2) . ?
C5 H5B 0.86(3) . ?
C5 H5C 0.93(3) . ?
C5 H5A 0.96(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
O4 S2 O3 118.64(7) . . ?
O4 S2 N1 116.80(7) . . ?
O3 S2 N1 109.09(7) . . ?
O4 S2 C2 104.40(7) . . ?
O3 S2 C2 103.56(8) . . ?
N1 S2 C2 101.84(8) . . ?
O1 S1 O2 118.19(9) . . ?
O1 S1 N1 109.58(7) . . ?
O2 S1 N1 117.11(7) . . ?
O1 S1 C1 103.73(8) . . ?
O2 S1 C1 104.82(8) . . ?
N1 S1 C1 100.73(7) . . ?
N61 Mg1 N61 180.0 3_655 . ?
N61 Mg1 N41 89.11(5) 3_655 3_655 ?
N61 Mg1 N41 90.89(4) . 3_655 ?
N61 Mg1 N41 90.89(4) 3_655 . ?
N61 Mg1 N41 89.11(5) . . ?
N41 Mg1 N41 180.0 3_655 . ?
N61 Mg1 N81 90.19(5) 3_655 . ?
N61 Mg1 N81 89.81(5) . . ?
N41 Mg1 N81 89.67(4) 3_655 . ?
N41 Mg1 N81 90.33(4) . . ?
N61 Mg1 N81 89.81(5) 3_655 3_655 ?
N61 Mg1 N81 90.19(5) . 3_655 ?
N41 Mg1 N81 90.33(4) 3_655 3_655 ?
N41 Mg1 N81 89.67(4) . 3_655 ?
N81 Mg1 N81 180.0 . 3_655 ?
C4 N41 Mg1 173.15(12) . . ?
C6 N61 Mg1 177.12(12) . . ?
C8 N81 Mg1 175.58(11) . . ?
N81 C8 C7 179.67(15) . . ?
S2 N1 S1 126.15(8) . . ?
N41 C4 C3 178.98(16) . . ?
F1 C1 F3 108.56(13) . . ?
F1 C1 F2 107.63(13) . . ?
F3 C1 F2 108.10(12) . . ?
F1 C1 S1 111.70(11) . . ?
F3 C1 S1 110.80(11) . . ?
F2 C1 S1 109.92(10) . . ?
F6 C2 F4 108.56(15) . . ?
F6 C2 F5 107.60(14) . . ?
F4 C2 F5 107.80(14) . . ?
F6 C2 S2 109.96(12) . . ?
F4 C2 S2 111.10(11) . . ?
F5 C2 S2 111.69(12) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N61 C6 C5 179.10(18) . . ?
C8 C7 H7A 110.7(12) . . ?
C8 C7 H7B 107.7(14) . . ?
H7A C7 H7B 113.5(18) . . ?
C8 C7 H7C 107.0(14) . . ?
H7A C7 H7C 107.6(19) . . ?
H7B C7 H7C 110(2) . . ?
C6 C5 H5B 106.0(18) . . ?
C6 C5 H5C 107.6(17) . . ?
H5B C5 H5C 109(2) . . ?
C6 C5 H5A 114.1(17) . . ?
H5B C5 H5A 112(2) . . ?
H5C C5 H5A 108(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 S2 N1 S1 -18.88(14) . . . . ?
O3 S2 N1 S1 -156.86(10) . . . . ?
C2 S2 N1 S1 94.10(12) . . . . ?
O1 S1 N1 S2 -141.84(11) . . . . ?
O2 S1 N1 S2 -3.65(15) . . . . ?
C1 S1 N1 S2 109.27(11) . . . . ?
O1 S1 C1 F1 -61.53(12) . . . . ?
O2 S1 C1 F1 173.88(11) . . . . ?
N1 S1 C1 F1 51.88(12) . . . . ?
O1 S1 C1 F3 177.30(11) . . . . ?
O2 S1 C1 F3 52.71(12) . . . . ?
N1 S1 C1 F3 -69.29(12) . . . . ?
O1 S1 C1 F2 57.87(13) . . . . ?
O2 S1 C1 F2 -66.71(12) . . . . ?
N1 S1 C1 F2 171.29(11) . . . . ?
O4 S2 C2 F6 -60.85(14) . . . . ?
O3 S2 C2 F6 63.97(14) . . . . ?
N1 S2 C2 F6 177.19(12) . . . . ?
O4 S2 C2 F4 59.37(13) . . . . ?
O3 S2 C2 F4 -175.82(12) . . . . ?
N1 S2 C2 F4 -62.60(13) . . . . ?
O4 S2 C2 F5 179.77(11) . . . . ?
O3 S2 C2 F5 -55.42(13) . . . . ?
N1 S2 C2 F5 57.81(13) . . . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.047


_chemical_properties_physical    'Moisture-sensitive, Hygroscopic'
