# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_UPC-116
_database_code_depnum_ccdc_archive 'CCDC 2505745'
loop_
_audit_author_name
_audit_author_address
'Xiaokang Wang'
;China University of Petroluem(East China)
China
;
_audit_update_record             
;
2025-11-28 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_UPC-116             
;
PROBLEM: Short Inter D...A Contact  S1       ..N2       .       2.86 Ang.
RESPONSE: There are no hydrogen bonds between neighboring thiadiazole groups.
;
_vrf_PLAT430_UPC-116_2           
;
PROBLEM: Short Inter D...A Contact  O4       ..N2       .       2.87 Ang.
RESPONSE: There are no hydrogen bonds between neighboring thiadiazole and carboxyl.
;
# Added during the CSD deposition process: Friday 28 November 2025 01:58 AM
# end Validation Reply Form

_audit_creation_date             2025-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H4 Mg2 N4 O8 S2, 2.5[C3H7NO]'
_chemical_formula_sum            'C23.50 H21.50 Mg2 N6.50 O10.50 S2'
_chemical_formula_weight         675.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Mg'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   19.58922(16)
_cell_length_b                   19.58922(16)
_cell_length_c                   14.53473(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5577.52(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4270
_cell_measurement_theta_min      4.5090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11861
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.673
_diffrn_reflns_theta_min         3.787
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   4.00   1.00    2.50    --    0.00 -57.00 -90.00   29
  2  ω     32.00  66.00   1.00    2.50    --    0.00  57.00-120.00   34
  3  ω     36.00 122.00   1.00   10.00    --   53.63  57.00 120.00   86
  4  ω     15.00  40.00   1.00   10.00    --   53.63  19.00  60.00   25
  5  ω     98.00 125.00   1.00   10.00    --   53.63  19.00  60.00   27
  6  ω     44.00  74.00   1.00   10.00    --   53.63 -57.00-120.00   30
  7  ω     38.00 101.00   1.00   10.00    --  107.26-111.00 -60.00   63
  8  ω     35.00 106.00   1.00   10.00    --  107.26-111.00-150.00   71
  9  ω     80.00 106.00   1.00   10.00    --  107.26-111.00  90.00   26
 10  ω     44.00  70.00   1.00   10.00    --  107.26-111.00  90.00   26
 11  ω    103.00 176.00   1.00   10.00    --  107.26 111.00-150.00   73
 12  ω     46.00  72.00   1.00   10.00    --  107.26-111.00  30.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0313148000
_diffrn_orient_matrix_UB_12      0.0635100000
_diffrn_orient_matrix_UB_13      -0.0462085000
_diffrn_orient_matrix_UB_21      0.0285996000
_diffrn_orient_matrix_UB_22      -0.0233019000
_diffrn_orient_matrix_UB_23      -0.0935201000
_diffrn_orient_matrix_UB_31      -0.0662400000
_diffrn_orient_matrix_UB_32      -0.0401254000
_diffrn_orient_matrix_UB_33      -0.0186305000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.713
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                4836
_reflns_number_total             5201
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1912 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+1.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C10(H10), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Mg2 Mg -0.47024(4) -0.52976(4) -0.750000 0.0198(3) Uani 1 2 d S T P . .
Mg1 Mg -0.97023(4) -0.50965(4) -0.61739(6) 0.02026(19) Uani 1 1 d . . . . .
Mg3 Mg -0.50982(4) -0.50982(4) -0.500000 0.0211(3) Uani 1 2 d S T P . .
S1 S -0.82189(4) -0.49203(7) -0.50418(6) 0.0578(3) Uani 1 1 d . . . . .
S2 S -0.32231(4) -0.53179(9) -0.86304(6) 0.0732(4) Uani 1 1 d . . . . .
O1 O -0.44344(9) -0.52575(10) -0.61252(13) 0.0242(4) Uani 1 1 d . . . . .
O2 O -0.94376(9) -0.52861(10) -0.74963(12) 0.0230(4) Uani 1 1 d . . . . .
O3 O -0.59868(10) -0.51840(13) -0.56894(15) 0.0372(5) Uani 1 1 d . . . . .
O4 O -0.97285(13) -0.59904(10) -0.54564(14) 0.0358(5) Uani 1 1 d . . . . .
O5 O -0.96776(14) -0.39723(10) -0.63595(14) 0.0413(6) Uani 1 1 d . . . . .
O6 O -0.39779(11) -0.50595(15) -0.47965(14) 0.0441(6) Uani 1 1 d . . . . .
O7 O -1.06752(10) -0.51406(15) -0.64984(16) 0.0452(6) Uani 1 1 d . . . . .
O8 O -0.47033(15) -0.43180(11) -0.78463(17) 0.0486(6) Uani 1 1 d . . . . .
N1 N -0.35895(12) -0.53142(16) -0.76514(17) 0.0375(6) Uani 1 1 d . . . . .
N3 N -0.85894(13) -0.50614(17) -0.60116(17) 0.0401(7) Uani 1 1 d . . . . .
C7 C -0.81046(13) -0.51736(16) -0.66377(19) 0.0262(6) Uani 1 1 d . . . . .
C12 C -0.39065(14) -0.51709(16) -0.56211(19) 0.0274(6) Uani 1 1 d . . . . .
N2 N -0.24336(14) -0.5295(2) -0.83033(19) 0.0619(11) Uani 1 1 d . . . . .
C1 C -0.96981(16) -0.39117(14) -0.55039(19) 0.0268(6) Uani 1 1 d . . . . .
C4 C -1.11115(14) -0.52047(16) -0.7127(2) 0.0286(6) Uani 1 1 d . . . . .
C11 C -0.61116(14) -0.52386(16) -0.6527(2) 0.0296(6) Uani 1 1 d . . . . .
C15 C -0.31028(13) -0.52525(16) -0.7008(2) 0.0273(6) Uani 1 1 d . . . . .
N4 N -0.74311(13) -0.50151(19) -0.53553(19) 0.0485(9) Uani 1 1 d . . . . .
C2 C -0.97000(17) -0.32111(14) -0.50854(19) 0.0311(6) Uani 1 1 d . . . . .
C9 C -0.68483(14) -0.52505(17) -0.6843(2) 0.0316(7) Uani 1 1 d . . . . .
C5 C -1.18472(14) -0.51960(19) -0.6802(2) 0.0347(7) Uani 1 1 d . . . . .
C8 C -0.74274(15) -0.51503(18) -0.6270(2) 0.0342(7) Uani 1 1 d . . . . .
C13 C -0.32148(14) -0.51812(19) -0.6057(2) 0.0354(7) Uani 1 1 d . . . . .
C16 C -0.24278(14) -0.52526(18) -0.7382(2) 0.0313(7) Uani 1 1 d . . . . .
C3 C -0.9592(2) -0.26459(16) -0.5612(2) 0.0467(10) Uani 1 1 d . . . . .
H3 H -0.949872 -0.270024 -0.623551 0.056 Uiso 1 1 calc R U . . .
C6 C -1.19849(17) -0.5145(3) -0.5875(2) 0.0634(14) Uani 1 1 d . . . . .
H6 H -1.162086 -0.511372 -0.546663 0.076 Uiso 1 1 calc R U . . .
C10 C -0.69829(16) -0.5383(2) -0.7742(2) 0.0475(10) Uani 1 1 d . . . . .
H10 H -0.661633 -0.546050 -0.813531 0.057 Uiso 1 1 calc R U . . .
C14 C -0.26491(18) -0.5139(3) -0.5523(2) 0.0683(15) Uani 1 1 d . . . . .
H14 H -0.270568 -0.510325 -0.488933 0.082 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
Mg2 O1 2.0676(18) 8_443 ?
Mg2 O1 2.0676(18) . ?
Mg2 O8 1.984(2) . ?
Mg2 O8 1.984(2) 8_443 ?
Mg2 N1 2.191(3) 8_443 ?
Mg2 N1 2.191(3) . ?
Mg1 O2 2.0251(19) . ?
Mg1 O2 2.1438(19) 2_355 ?
Mg1 O4 2.039(2) . ?
Mg1 O5 2.219(2) . ?
Mg1 O7 1.965(2) . ?
Mg1 N3 2.194(3) . ?
Mg1 C1 2.517(3) . ?
Mg3 O1 2.1125(18) . ?
Mg3 O1 2.1126(18) 7_554 ?
Mg3 O3 2.016(2) . ?
Mg3 O3 2.015(2) 7_554 ?
Mg3 O6 2.216(2) 7_554 ?
Mg3 O6 2.216(2) . ?
Mg3 C12 2.507(3) . ?
Mg3 C12 2.507(3) 7_554 ?
S1 N3 1.609(3) . ?
S1 N4 1.620(3) . ?
S2 N1 1.594(2) . ?
S2 N2 1.618(3) . ?
O1 C12 1.279(3) . ?
O2 C1 1.267(3) 4_434 ?
O3 C11 1.246(4) . ?
O4 C4 1.235(4) 2_355 ?
O5 C1 1.250(3) . ?
O6 C12 1.226(3) . ?
O7 C4 1.258(4) . ?
O8 C11 1.246(4) 8_443 ?
N1 C15 1.341(4) . ?
N3 C7 1.334(4) . ?
C7 C2 1.415(4) 4_434 ?
C7 C8 1.431(4) . ?
C12 C13 1.496(4) . ?
N2 C16 1.342(4) . ?
C1 C2 1.501(4) . ?
C4 C5 1.517(4) . ?
C11 C9 1.515(4) . ?
C15 C13 1.407(4) . ?
C15 C16 1.430(4) . ?
N4 C8 1.355(4) . ?
C2 C3 1.363(4) . ?
C9 C8 1.421(4) . ?
C9 C10 1.359(4) . ?
C5 C16 1.420(4) 1_455 ?
C5 C6 1.377(4) . ?
C13 C14 1.356(4) . ?
C3 H3 0.9300 . ?
C3 C10 1.407(4) 2_355 ?
C6 H6 0.9300 . ?
C6 C14 1.398(5) 1_455 ?
C10 H10 0.9300 . ?
C14 H14 0.9300 . ?

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 Mg2 O1 162.44(12) 8_443 . ?
O1 Mg2 N1 81.09(8) 8_443 8_443 ?
O1 Mg2 N1 86.39(9) . 8_443 ?
O1 Mg2 N1 81.08(8) . . ?
O1 Mg2 N1 86.39(9) 8_443 . ?
O8 Mg2 O1 90.02(9) 8_443 . ?
O8 Mg2 O1 90.02(9) . 8_443 ?
O8 Mg2 O1 102.04(9) . . ?
O8 Mg2 O1 102.04(9) 8_443 8_443 ?
O8 Mg2 O8 93.59(18) . 8_443 ?
O8 Mg2 N1 89.42(12) . . ?
O8 Mg2 N1 171.03(10) . 8_443 ?
O8 Mg2 N1 171.03(10) 8_443 . ?
O8 Mg2 N1 89.42(12) 8_443 8_443 ?
N1 Mg2 N1 88.89(17) . 8_443 ?
O2 Mg1 O2 150.56(8) . 2_355 ?
O2 Mg1 O4 109.53(9) . . ?
O2 Mg1 O5 59.99(7) 2_355 . ?
O2 Mg1 O5 93.50(8) . . ?
O2 Mg1 N3 84.60(9) 2_355 . ?
O2 Mg1 N3 81.57(9) . . ?
O2 Mg1 C1 122.38(9) . . ?
O2 Mg1 C1 30.23(8) 2_355 . ?
O4 Mg1 O2 96.23(8) . 2_355 ?
O4 Mg1 O5 156.22(9) . . ?
O4 Mg1 N3 89.82(11) . . ?
O4 Mg1 C1 126.46(9) . . ?
O5 Mg1 C1 29.76(8) . . ?
O7 Mg1 O2 102.00(10) . 2_355 ?
O7 Mg1 O2 90.71(9) . . ?
O7 Mg1 O4 93.48(12) . . ?
O7 Mg1 O5 92.04(11) . . ?
O7 Mg1 N3 172.24(10) . . ?
O7 Mg1 C1 97.85(11) . . ?
N3 Mg1 O5 87.73(12) . . ?
N3 Mg1 C1 85.77(11) . . ?
O1 Mg3 O1 141.37(12) . 7_554 ?
O1 Mg3 O6 59.92(7) 7_554 7_554 ?
O1 Mg3 O6 91.26(9) . 7_554 ?
O1 Mg3 O6 91.26(9) 7_554 . ?
O1 Mg3 O6 59.92(7) . . ?
O1 Mg3 C12 116.83(9) 7_554 . ?
O1 Mg3 C12 116.83(9) . 7_554 ?
O1 Mg3 C12 30.64(8) 7_554 7_554 ?
O1 Mg3 C12 30.64(8) . . ?
O3 Mg3 O1 107.97(9) 7_554 . ?
O3 Mg3 O1 107.97(9) . 7_554 ?
O3 Mg3 O1 97.73(8) . . ?
O3 Mg3 O1 97.73(8) 7_554 7_554 ?
O3 Mg3 O3 95.92(15) 7_554 . ?
O3 Mg3 O6 157.61(8) 7_554 7_554 ?
O3 Mg3 O6 92.62(10) . 7_554 ?
O3 Mg3 O6 92.62(10) 7_554 . ?
O3 Mg3 O6 157.61(8) . . ?
O3 Mg3 C12 128.35(9) . . ?
O3 Mg3 C12 128.35(9) 7_554 7_554 ?
O3 Mg3 C12 101.98(10) 7_554 . ?
O3 Mg3 C12 101.98(10) . 7_554 ?
O6 Mg3 O6 87.14(16) . 7_554 ?
O6 Mg3 C12 29.28(8) 7_554 7_554 ?
O6 Mg3 C12 88.65(10) . 7_554 ?
O6 Mg3 C12 29.28(8) . . ?
O6 Mg3 C12 88.65(10) 7_554 . ?
C12 Mg3 C12 103.62(15) 7_554 . ?
N3 S1 N4 99.41(14) . . ?
N1 S2 N2 99.67(14) . . ?
Mg2 O1 Mg3 126.69(9) . . ?
C12 O1 Mg2 139.83(17) . . ?
C12 O1 Mg3 91.98(15) . . ?
Mg1 O2 Mg1 127.27(9) . 4_434 ?
C1 O2 Mg1 91.40(15) 4_434 4_434 ?
C1 O2 Mg1 139.91(17) 4_434 . ?
C11 O3 Mg3 131.47(19) . . ?
C4 O4 Mg1 131.81(19) 2_355 . ?
C1 O5 Mg1 88.43(17) . . ?
C12 O6 Mg3 88.65(17) . . ?
C4 O7 Mg1 146.9(2) . . ?
C11 O8 Mg2 147.1(2) 8_443 . ?
S2 N1 Mg2 122.53(14) . . ?
C15 N1 Mg2 129.50(19) . . ?
C15 N1 S2 107.62(19) . . ?
S1 N3 Mg1 123.21(14) . . ?
C7 N3 Mg1 129.0(2) . . ?
C7 N3 S1 107.8(2) . . ?
N3 C7 C2 126.0(3) . 4_434 ?
N3 C7 C8 113.6(3) . . ?
C2 C7 C8 120.4(3) 4_434 . ?
O1 C12 Mg3 57.37(13) . . ?
O1 C12 C13 119.2(2) . . ?
O6 C12 Mg3 62.07(15) . . ?
O6 C12 O1 119.4(3) . . ?
O6 C12 C13 121.3(3) . . ?
C13 C12 Mg3 175.4(2) . . ?
C16 N2 S2 107.6(2) . . ?
O2 C1 Mg1 58.37(13) 2_355 . ?
O2 C1 C2 120.5(2) 2_355 . ?
O5 C1 Mg1 61.80(15) . . ?
O5 C1 O2 120.2(2) . 2_355 ?
O5 C1 C2 119.3(3) . . ?
C2 C1 Mg1 178.8(2) . . ?
O4 C4 O7 126.1(3) 4_434 . ?
O4 C4 C5 119.2(3) 4_434 . ?
O7 C4 C5 114.7(3) . . ?
O3 C11 C9 119.0(3) . . ?
O8 C11 O3 126.1(3) 8_443 . ?
O8 C11 C9 114.9(3) 8_443 . ?
N1 C15 C13 125.7(3) . . ?
N1 C15 C16 113.1(3) . . ?
C13 C15 C16 121.2(3) . . ?
C8 N4 S1 107.7(2) . . ?
C7 C2 C1 122.0(2) 2_355 . ?
C3 C2 C7 117.0(3) . 2_355 ?
C3 C2 C1 121.0(3) . . ?
C8 C9 C11 125.5(3) . . ?
C10 C9 C11 118.7(3) . . ?
C10 C9 C8 115.8(3) . . ?
C16 C5 C4 125.1(3) 1_455 . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 C16 115.4(3) . 1_455 ?
N4 C8 C7 111.6(3) . . ?
N4 C8 C9 127.3(3) . . ?
C9 C8 C7 121.1(3) . . ?
C15 C13 C12 124.0(3) . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 C15 116.2(3) . . ?
N2 C16 C15 111.8(3) . . ?
N2 C16 C5 127.2(3) . 1_655 ?
C5 C16 C15 121.0(3) 1_655 . ?
C2 C3 H3 119.0 . . ?
C2 C3 C10 122.0(3) . 2_355 ?
C10 C3 H3 119.0 2_355 . ?
C5 C6 H6 118.6 . . ?
C5 C6 C14 122.8(3) . 1_455 ?
C14 C6 H6 118.6 1_455 . ?
C9 C10 C3 123.6(3) . 4_434 ?
C9 C10 H10 118.2 . . ?
C3 C10 H10 118.2 4_434 . ?
C13 C14 C6 123.4(3) . 1_655 ?
C13 C14 H14 118.3 . . ?
C6 C14 H14 118.3 1_655 . ?

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
Mg2 O1 C12 Mg3 165.5(3) . . . . ?
Mg2 O1 C12 O6 166.8(2) . . . . ?
Mg2 O1 C12 C13 -10.9(5) . . . . ?
Mg2 N1 C15 C13 2.1(5) . . . . ?
Mg2 N1 C15 C16 -176.8(2) . . . . ?
Mg1 O5 C1 O2 0.7(3) . . . 2_355 ?
Mg1 O5 C1 C2 -179.7(3) . . . . ?
Mg1 O7 C4 O4 -0.8(7) . . . 4_434 ?
Mg1 O7 C4 C5 179.2(3) . . . . ?
Mg1 N3 C7 C2 4.5(5) . . . 4_434 ?
Mg1 N3 C7 C8 -176.1(2) . . . . ?
Mg3 O1 C12 O6 1.3(3) . . . . ?
Mg3 O1 C12 C13 -176.3(3) . . . . ?
Mg3 O3 C11 O8 4.9(6) . . . 8_443 ?
Mg3 O3 C11 C9 -176.2(2) . . . . ?
Mg3 O6 C12 O1 -1.3(3) . . . . ?
Mg3 O6 C12 C13 176.4(3) . . . . ?
S1 N3 C7 C2 -178.2(3) . . . 4_434 ?
S1 N3 C7 C8 1.2(4) . . . . ?
S1 N4 C8 C7 -0.9(4) . . . . ?
S1 N4 C8 C9 178.0(3) . . . . ?
S2 N1 C15 C13 175.3(3) . . . . ?
S2 N1 C15 C16 -3.6(4) . . . . ?
S2 N2 C16 C15 0.9(5) . . . . ?
S2 N2 C16 C5 -177.6(3) . . . 1_655 ?
O1 C12 C13 C15 2.8(5) . . . . ?
O1 C12 C13 C14 -175.3(4) . . . . ?
O2 C1 C2 C7 -10.1(5) 2_355 . . 2_355 ?
O2 C1 C2 C3 171.2(3) 2_355 . . . ?
O3 C11 C9 C8 5.2(5) . . . . ?
O3 C11 C9 C10 -173.1(4) . . . . ?
O4 C4 C5 C16 -0.7(5) 4_434 . . 1_455 ?
O4 C4 C5 C6 177.8(4) 4_434 . . . ?
O5 C1 C2 C7 170.2(3) . . . 2_355 ?
O5 C1 C2 C3 -8.5(5) . . . . ?
O6 C12 C13 C15 -174.8(3) . . . . ?
O6 C12 C13 C14 7.0(6) . . . . ?
O7 C4 C5 C16 179.3(3) . . . 1_455 ?
O7 C4 C5 C6 -2.2(5) . . . . ?
O8 C11 C9 C8 -175.8(3) 8_443 . . . ?
O8 C11 C9 C10 5.9(5) 8_443 . . . ?
N1 S2 N2 C16 -2.7(4) . . . . ?
N1 C15 C13 C12 0.6(6) . . . . ?
N1 C15 C13 C14 178.8(4) . . . . ?
N1 C15 C16 N2 1.8(5) . . . . ?
N1 C15 C16 C5 -179.6(3) . . . 1_655 ?
N3 S1 N4 C8 1.4(3) . . . . ?
N3 C7 C8 N4 -0.2(4) . . . . ?
N3 C7 C8 C9 -179.2(3) . . . . ?
C7 C2 C3 C10 -1.3(6) 2_355 . . 2_355 ?
C12 C13 C14 C6 180.0(5) . . . 1_655 ?
N2 S2 N1 Mg2 177.5(2) . . . . ?
N2 S2 N1 C15 3.7(3) . . . . ?
C1 C2 C3 C10 177.5(4) . . . 2_355 ?
C4 C5 C6 C14 -179.5(4) . . . 1_455 ?
C11 C9 C8 C7 -179.8(3) . . . . ?
C11 C9 C8 N4 1.4(6) . . . . ?
C11 C9 C10 C3 179.8(4) . . . 4_434 ?
C15 C13 C14 C6 1.7(8) . . . 1_655 ?
N4 S1 N3 Mg1 175.9(2) . . . . ?
N4 S1 N3 C7 -1.6(3) . . . . ?
C2 C7 C8 N4 179.2(3) 4_434 . . . ?
C2 C7 C8 C9 0.2(5) 4_434 . . . ?
C8 C9 C10 C3 1.3(6) . . . 4_434 ?
C13 C15 C16 N2 -177.2(4) . . . . ?
C13 C15 C16 C5 1.4(5) . . . 1_655 ?
C16 C15 C13 C12 179.5(3) . . . . ?
C16 C15 C13 C14 -2.3(6) . . . . ?
C16 C5 C6 C14 -0.9(7) 1_455 . . 1_455 ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C10 C9 C8 N4 179.7(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 784 electrons were 
found in a volume of 2540Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[C3H7NO] per Asymmetric Unit 
which account for 800 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.249 0.249 -0.380 634.6 195.8 '5 DMF'
2 0.251 0.749 -0.715 634.6 196.2 '5 DMF'
3 0.749 0.251 -0.974 634.6 195.5 '5 DMF'
4 0.751 0.751 -0.557 634.6 196.4 '5 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.186
_oxdiff_exptl_absorpt_empirical_full_min 0.895
