# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2097914'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-07-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
mps28@leicester.ac.uk
''
_chemical_name_common            ?
_chemical_name_systematic        1,1,2,2-tetra(2-thiopyridyl)ethane
_chemical_formula_moiety         'C22 H16 N4 S4'
_chemical_formula_sum            'C22 H16 N4 S4'
_chemical_formula_weight         464.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 N4 S4'
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9386(9)
_cell_length_b                   10.3040(7)
_cell_length_c                   11.3175(10)
_cell_angle_alpha                90
_cell_angle_beta                 114.517(10)
_cell_angle_gamma                90
_cell_volume                     1054.49(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.9560
_cell_measurement_theta_min      2.0110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58842
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_recrystallization_method 'Crystallised from dimethoxyethane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.976 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.830
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.25 182.19   0.30    7.99    --   28.00  73.77 -25.75  600
  2  ω      2.25 182.19   0.30    7.99    --   28.00  73.77  94.25  600
  3  ω      2.25 182.19   0.30    7.99    --   28.00  73.77-145.75  600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783989000
_diffrn_orient_matrix_UB_12      0.0009737000
_diffrn_orient_matrix_UB_13      0.0295789000
_diffrn_orient_matrix_UB_21      -0.0015153000
_diffrn_orient_matrix_UB_22      0.0213885000
_diffrn_orient_matrix_UB_23      0.0590182000
_diffrn_orient_matrix_UB_31      0.0006829000
_diffrn_orient_matrix_UB_32      -0.0654412000
_diffrn_orient_matrix_UB_33      0.0197092000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1515
_reflns_number_total             2565
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2565
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+1.6077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1380
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1 S 0.73973(10) 0.48714(10) 0.11805(9) 0.0348(3) Uani 1 1 d . . . . .
S2 S 0.52864(12) 0.35589(10) -0.12977(9) 0.0371(3) Uani 1 1 d . . . . .
N1 N 0.9634(4) 0.6137(4) 0.1158(3) 0.0492(9) Uani 1 1 d . . . . .
N2 N 0.6488(4) 0.1332(3) -0.1243(3) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.8213(4) 0.5877(4) 0.0376(4) 0.0308(9) Uani 1 1 d . . . . .
C2 C 0.7493(4) 0.6352(3) -0.0847(4) 0.0314(9) Uani 1 1 d . . . . .
H2 H 0.647543 0.617164 -0.134565 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8284(5) 0.7100(4) -0.1339(4) 0.0417(10) Uani 1 1 d . . . . .
H3 H 0.782010 0.742215 -0.220188 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9733(5) 0.7383(4) -0.0596(4) 0.0490(12) Uani 1 1 d . . . . .
H4 H 1.028695 0.790056 -0.092986 0.059 Uiso 1 1 calc R U . . .
C5 C 1.0370(5) 0.6903(5) 0.0643(5) 0.0569(13) Uani 1 1 d . . . . .
H5 H 1.137288 0.711437 0.116720 0.068 Uiso 1 1 calc R U . . .
C6 C 0.6111(4) 0.2100(4) -0.0488(3) 0.0300(8) Uani 1 1 d . . . . .
C7 C 0.6274(4) 0.1782(4) 0.0755(4) 0.0379(10) Uani 1 1 d . . . . .
H7 H 0.594422 0.235126 0.123996 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6928(5) 0.0621(4) 0.1257(4) 0.0479(12) Uani 1 1 d . . . . .
H8 H 0.708612 0.037721 0.211402 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7355(5) -0.0193(4) 0.0508(4) 0.0499(12) Uani 1 1 d . . . . .
H9 H 0.781664 -0.100162 0.083900 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7096(5) 0.0193(4) -0.0729(4) 0.0436(11) Uani 1 1 d . . . . .
H10 H 0.736565 -0.038203 -0.125051 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5569(4) 0.4668(3) -0.0021(3) 0.0280(8) 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
S1 C1 1.781(4) . ?
S1 C11 1.773(4) . ?
S2 C6 1.775(4) . ?
S2 C11 1.771(4) . ?
N1 C1 1.346(5) . ?
N1 C5 1.361(5) . ?
N2 C6 1.327(4) . ?
N2 C10 1.338(5) . ?
C1 C2 1.358(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C11 1.340(7) 3_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
C11 S1 C1 102.48(17) . . ?
C11 S2 C6 104.02(17) . . ?
C1 N1 C5 115.9(4) . . ?
C6 N2 C10 116.1(3) . . ?
N1 C1 S1 110.8(3) . . ?
N1 C1 C2 124.3(4) . . ?
C2 C1 S1 124.8(3) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.9(4) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 S2 111.4(3) . . ?
N2 C6 C7 124.6(4) . . ?
C7 C6 S2 123.9(3) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(4) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.9(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
S2 C11 S1 117.86(19) . . ?
C11 C11 S1 121.6(4) 3_665 . ?
C11 C11 S2 120.5(4) 3_665 . ?

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
S1 C1 C2 C3 -179.0(3) . . . . ?
S2 C6 C7 C8 179.8(3) . . . . ?
N1 C1 C2 C3 2.9(6) . . . . ?
N2 C6 C7 C8 3.0(6) . . . . ?
C1 S1 C11 S2 77.2(2) . . . . ?
C1 S1 C11 C11 -102.3(4) . . . 3_665 ?
C1 N1 C5 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 -2.0(6) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 N1 1.3(7) . . . . ?
C5 N1 C1 S1 -179.9(3) . . . . ?
C5 N1 C1 C2 -1.6(6) . . . . ?
C6 S2 C11 S1 53.0(2) . . . . ?
C6 S2 C11 C11 -127.4(4) . . . 3_665 ?
C6 N2 C10 C9 -0.8(6) . . . . ?
C6 C7 C8 C9 -1.8(6) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 N2 1.8(7) . . . . ?
C10 N2 C6 S2 -178.8(3) . . . . ?
C10 N2 C6 C7 -1.7(6) . . . . ?
C11 S1 C1 N1 -179.9(3) . . . . ?
C11 S1 C1 C2 1.8(4) . . . . ?
C11 S2 C6 N2 -156.8(3) . . . . ?
C11 S2 C6 C7 26.1(4) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.598
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2097919'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email

fabrizio.ortu@le.ac.uk
mps28@le.ac.uk
inigo.vitorica@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
'Magnesium bis(2-thiopyridyl)methylmethanide trimethylsiloxide'
_chemical_formula_moiety         'C30 H40 Mg2 N4 O2 S4 Si2'
_chemical_formula_sum            'C30 H40 Mg2 N4 O2 S4 Si2'
_chemical_formula_weight         721.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H40 Mg2 N4 O2 S4 Si2'
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'
Si Si 0.2541 0.3302 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   13.12561(18)
_cell_length_b                   9.98641(13)
_cell_length_c                   13.71565(17)
_cell_angle_alpha                90
_cell_angle_beta                 94.6324(12)
_cell_angle_gamma                90
_cell_volume                     1791.94(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      75.1050
_cell_measurement_theta_min      4.4750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -3 0.0431
-3 5 5 0.0321
3 -6 -3 0.0374
8 0 3 0.0500
-6 -3 -3 0.0530
3 -6 0 0.0462
-5 5 -3 0.0485
6 3 5 0.0475
5 -3 5 0.0403
-5 3 -5 0.0461
-3 -3 7 0.0516
-4 0 8 0.0337
4 0 -8 0.0352
2 5 -5 0.0523
8 0 -4 0.0314
5 5 -2 0.0511
0 0 9 0.0310
-6 0 7 0.0317
-9 0 0 0.0328
-2 4 -6 0.0476
0 0 -9 0.0318

_exptl_crystal_preparation       'Coated in Fomblin oil'
_exptl_crystal_recrystallization_method 'Crystallised from diethyl ether'
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0762 -6.0757 -3.0686 -0.0739 -0.2972 0.9520
-2.5152 5.0631 5.0776 -0.2515 0.4710 -0.8455
2.8920 -5.8124 -2.7276 0.2492 -0.1943 0.9487
7.5902 -0.0423 3.3985 0.8241 0.5595 0.0887
-6.3853 -3.1750 -3.4155 -0.7507 -0.5097 0.4203
2.9819 -6.0530 0.2888 0.2158 0.1463 0.9654
-4.8095 4.8853 -2.5745 -0.4190 -0.4364 -0.7963
5.6830 2.7467 4.9602 0.6418 0.6687 -0.3756
5.2031 -2.7651 5.4880 0.4691 0.7558 0.4569
-5.1972 2.7879 -5.4739 -0.4682 -0.7542 -0.4604
-3.0177 -3.4399 7.0968 -0.5062 0.7456 0.4335
-3.9499 -0.0174 8.2012 -0.5582 0.8222 -0.1108
3.9552 -0.0392 -8.1985 0.5577 -0.8214 0.1195
2.4195 5.1875 -4.8957 0.4445 -0.5265 -0.7247
7.9723 0.0101 -3.8101 0.9619 -0.2367 0.1372
5.1702 4.9554 -2.3715 0.7221 -0.1779 -0.6685
0.3475 0.0872 8.8422 -0.0725 0.9948 -0.0711
-6.0811 0.0254 6.7333 -0.7824 0.6076 -0.1368
-8.5095 -0.0462 0.2304 -0.9779 -0.1754 -0.1138
-2.3157 4.4543 -5.7887 -0.1008 -0.7331 -0.6726
-0.3723 0.0634 -8.8397 0.0727 -0.9962 0.0477

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.571
_diffrn_reflns_theta_min         4.485
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  24.00   1.00    1.00    --  -44.33 -10.00-106.00   52
  2  ω    -79.00 -44.00   1.00    1.00    --  -44.33 -10.00-106.00   35
  3  ω   -128.00 -95.00   1.00    1.00    --  -44.33  10.00  66.00   33
  4  ω   -197.00 -63.00   1.00    1.00    -- -107.20 -10.00-106.00  134
  5  ω    -24.00  93.00   1.00    1.00    --    5.00  57.00-180.00  117
  6  ω    -76.00  45.00   1.00    1.00    --  -44.33  57.00 120.00  121
  7  ω    -91.00 -64.00   1.00    1.00    -- -107.20  76.00 -60.00   27
  8  ω    -61.00 -35.00   1.00    1.00    -- -107.20  57.00 -90.00   26
  9  ω   -117.00 -90.00   1.00    1.00    -- -107.20  76.00-120.00   27
 10  ω   -148.00 -20.00   1.00    1.00    -- -107.20  76.00-150.00  128
 11  ω    -64.00 -19.00   1.00    1.00    -- -107.20  57.00-150.00   45
 12  ω   -101.00 -72.00   1.00    1.00    -- -107.20  57.00-150.00   29
 13  ω   -139.00 -35.00   1.00    1.00    -- -107.20  57.00   0.00  104
 14  ω   -139.00-101.00   1.00    1.00    -- -107.20  57.00 -90.00   38
 15  ω   -123.00 -96.00   1.00    1.00    -- -107.20  76.00 -60.00   27
 16  ω    -70.00 -20.00   1.00    1.00    -- -107.20  10.00  66.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1144592000
_diffrn_orient_matrix_UB_12      0.0201218000
_diffrn_orient_matrix_UB_13      -0.0128995000
_diffrn_orient_matrix_UB_21      0.0236796000
_diffrn_orient_matrix_UB_22      -0.0071788000
_diffrn_orient_matrix_UB_23      0.1116485000
_diffrn_orient_matrix_UB_31      0.0140146000
_diffrn_orient_matrix_UB_32      -0.1529275000
_diffrn_orient_matrix_UB_33      -0.0070877000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3337
_reflns_number_total             3609
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.057
_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)+(0.0388P)²+1.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.85669(3) 0.01227(5) 0.52276(3) 0.02389(11) Uani 1 1 d . . . . .
S2 S 0.77991(3) 0.19011(5) 0.36913(3) 0.02520(12) Uani 1 1 d . . . . .
Si1 Si 0.56119(3) 0.07726(5) 0.70626(3) 0.01963(12) Uani 1 1 d . . . . .
Mg1 Mg 0.60238(4) 0.04359(5) 0.47351(4) 0.01648(13) Uani 1 1 d . . . . .
O1 O 0.52466(8) 0.04371(11) 0.59245(8) 0.0175(2) Uani 1 1 d . . . . .
N1 N 0.69454(11) -0.14216(14) 0.46587(10) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.57858(11) 0.22310(14) 0.37989(10) 0.0198(3) Uani 1 1 d . . . . .
C1 C 0.75907(13) 0.13498(17) 0.49398(12) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.79524(13) -0.13984(18) 0.49294(12) 0.0218(3) Uani 1 1 d . . . . .
C3 C 0.85536(15) -0.2565(2) 0.49721(13) 0.0296(4) Uani 1 1 d . . . . .
H3 H 0.924846 -0.252133 0.516510 0.036 Uiso 1 1 calc R U . . .
C4 C 0.80998(17) -0.3770(2) 0.47247(14) 0.0334(4) Uani 1 1 d . . . . .
H4 H 0.848413 -0.455295 0.475009 0.040 Uiso 1 1 calc R U . . .
C5 C 0.70609(17) -0.3807(2) 0.44359(14) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.673827 -0.461133 0.426222 0.039 Uiso 1 1 calc R U . . .
C6 C 0.65209(15) -0.26244(19) 0.44134(13) 0.0268(4) Uani 1 1 d . . . . .
H6 H 0.582590 -0.265244 0.421892 0.032 Uiso 1 1 calc R U . . .
C7 C 0.66012(13) 0.26034(17) 0.33281(12) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.65210(14) 0.35130(18) 0.25508(13) 0.0235(4) Uani 1 1 d . . . . .
H8 H 0.709504 0.374642 0.223311 0.028 Uiso 1 1 calc R U . . .
C9 C 0.55835(14) 0.40579(18) 0.22622(13) 0.0249(4) Uani 1 1 d . . . . .
H9 H 0.551455 0.465787 0.174245 0.030 Uiso 1 1 calc R U . . .
C10 C 0.47375(14) 0.37020(18) 0.27564(13) 0.0252(4) Uani 1 1 d . . . . .
H10 H 0.409728 0.406955 0.258321 0.030 Uiso 1 1 calc R U . . .
C11 C 0.48766(13) 0.27881(18) 0.35106(13) 0.0232(4) Uani 1 1 d . . . . .
H11 H 0.431139 0.254368 0.383760 0.028 Uiso 1 1 calc R U . . .
C12 C 0.78088(15) 0.25379(19) 0.56268(14) 0.0284(4) Uani 1 1 d . . . . .
H12A H 0.774059 0.226198 0.628885 0.043 Uiso 1 1 calc R U . . .
H12B H 0.733123 0.324396 0.545550 0.043 Uiso 1 1 calc R U . . .
H12C H 0.849176 0.285428 0.556778 0.043 Uiso 1 1 calc R U . . .
C13 C 0.68733(14) -0.00321(19) 0.74133(13) 0.0268(4) Uani 1 1 d . . . . .
H13A H 0.678955 -0.098645 0.743354 0.040 Uiso 1 1 calc R U . . .
H13B H 0.713246 0.028403 0.804633 0.040 Uiso 1 1 calc R U . . .
H13C H 0.734608 0.019252 0.694014 0.040 Uiso 1 1 calc R U . . .
C14 C 0.46821(15) 0.0132(2) 0.79197(13) 0.0279(4) Uani 1 1 d . . . . .
H14A H 0.400056 0.037841 0.767956 0.042 Uiso 1 1 calc R U . . .
H14B H 0.483730 0.051542 0.855630 0.042 Uiso 1 1 calc R U . . .
H14C H 0.473212 -0.082544 0.796233 0.042 Uiso 1 1 calc R U . . .
C15 C 0.57095(15) 0.26289(19) 0.72734(14) 0.0282(4) Uani 1 1 d . . . . .
H15A H 0.597171 0.304932 0.671608 0.042 Uiso 1 1 calc R U . . .
H15B H 0.616191 0.280210 0.784482 0.042 Uiso 1 1 calc R U . . .
H15C H 0.504465 0.298374 0.736705 0.042 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
S1 C1 1.7938(17) . ?
S1 C2 1.7527(19) . ?
S2 C1 1.8401(17) . ?
S2 C7 1.7567(17) . ?
Si1 O1 1.6303(12) . ?
Si1 C13 1.8681(19) . ?
Si1 C14 1.8740(19) . ?
Si1 C15 1.879(2) . ?
Mg1 O1 2.0286(12) 3_656 ?
Mg1 O1 1.9927(12) . ?
Mg1 N1 2.2216(15) . ?
Mg1 N2 2.2125(15) . ?
Mg1 C1 2.2469(18) . ?
N1 C2 1.344(2) . ?
N1 C6 1.355(2) . ?
N2 C7 1.346(2) . ?
N2 C11 1.347(2) . ?
C1 C12 1.528(2) . ?
C2 C3 1.406(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.374(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(2) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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 S1 C1 103.51(8) . . ?
C7 S2 C1 100.74(8) . . ?
O1 Si1 C13 110.13(7) . . ?
O1 Si1 C14 111.99(7) . . ?
O1 Si1 C15 111.17(7) . . ?
C13 Si1 C14 107.47(9) . . ?
C13 Si1 C15 109.68(9) . . ?
C14 Si1 C15 106.26(9) . . ?
O1 Mg1 O1 84.76(5) . 3_656 ?
O1 Mg1 N1 92.93(5) 3_656 . ?
O1 Mg1 N1 110.84(5) . . ?
O1 Mg1 N2 114.65(5) . . ?
O1 Mg1 N2 90.97(5) 3_656 . ?
O1 Mg1 C1 114.92(6) . . ?
O1 Mg1 C1 160.29(6) 3_656 . ?
N1 Mg1 C1 81.29(6) . . ?
N2 Mg1 N1 134.51(6) . . ?
N2 Mg1 C1 80.11(6) . . ?
Si1 O1 Mg1 130.81(7) . . ?
Si1 O1 Mg1 133.07(7) . 3_656 ?
Mg1 O1 Mg1 95.24(5) . 3_656 ?
C2 N1 Mg1 119.98(12) . . ?
C2 N1 C6 117.34(15) . . ?
C6 N1 Mg1 122.50(12) . . ?
C7 N2 Mg1 114.95(11) . . ?
C7 N2 C11 117.71(15) . . ?
C11 N2 Mg1 125.82(12) . . ?
S1 C1 S2 104.59(9) . . ?
S1 C1 Mg1 112.36(9) . . ?
S2 C1 Mg1 102.04(8) . . ?
C12 C1 S1 107.45(12) . . ?
C12 C1 S2 107.88(12) . . ?
C12 C1 Mg1 121.10(12) . . ?
N1 C2 S1 120.21(13) . . ?
N1 C2 C3 122.24(17) . . ?
C3 C2 S1 117.54(14) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.02(18) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.36(18) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.36(19) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 123.67(18) . . ?
N1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N2 C7 S2 118.80(13) . . ?
N2 C7 C8 122.11(16) . . ?
C8 C7 S2 119.09(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.17(16) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.29(16) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 121.0 . . ?
C11 C10 C9 118.09(16) . . ?
C11 C10 H10 121.0 . . ?
N2 C11 C10 123.61(16) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
S1 C2 C3 C4 -178.75(14) . . . . ?
S2 C7 C8 C9 179.65(14) . . . . ?
Mg1 N1 C2 S1 -6.31(18) . . . . ?
Mg1 N1 C2 C3 174.64(13) . . . . ?
Mg1 N1 C6 C5 -174.62(14) . . . . ?
Mg1 N2 C7 S2 -13.56(17) . . . . ?
Mg1 N2 C7 C8 165.40(13) . . . . ?
Mg1 N2 C11 C10 -164.42(14) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
N2 C7 C8 C9 0.7(3) . . . . ?
C1 S1 C2 N1 -5.96(15) . . . . ?
C1 S1 C2 C3 173.13(13) . . . . ?
C1 S2 C7 N2 -21.23(15) . . . . ?
C1 S2 C7 C8 159.79(14) . . . . ?
C2 S1 C1 S2 -95.09(9) . . . . ?
C2 S1 C1 Mg1 14.80(10) . . . . ?
C2 S1 C1 C12 150.42(12) . . . . ?
C2 N1 C6 C5 0.6(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N1 -0.1(3) . . . . ?
C6 N1 C2 S1 178.35(13) . . . . ?
C6 N1 C2 C3 -0.7(2) . . . . ?
C7 S2 C1 S1 160.33(8) . . . . ?
C7 S2 C1 Mg1 43.11(9) . . . . ?
C7 S2 C1 C12 -85.49(13) . . . . ?
C7 N2 C11 C10 0.8(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 N2 0.5(3) . . . . ?
C11 N2 C7 S2 179.67(13) . . . . ?
C11 N2 C7 C8 -1.4(2) . . . . ?
C13 Si1 O1 Mg1 123.09(10) . . . 3_656 ?
C13 Si1 O1 Mg1 -43.43(11) . . . . ?
C14 Si1 O1 Mg1 3.56(12) . . . 3_656 ?
C14 Si1 O1 Mg1 -162.96(9) . . . . ?
C15 Si1 O1 Mg1 -115.14(10) . . . 3_656 ?
C15 Si1 O1 Mg1 78.35(11) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a glass loop'
_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 1.564
_oxdiff_exptl_absorpt_empirical_full_min 0.848
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2097915'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-02-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email

fabrizio.ortu@le.ac.uk
mps28@le.ac.uk
inigo.vitorica@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        
'Magnesium bis(2-thiopyridyl)methanide tetraphenyldiphosphine'
_chemical_formula_moiety         'C22 H18 Mg N4 S4, C24 H20 P2'
_chemical_formula_sum            'C46 H38 Mg N4 P2 S4'
_chemical_formula_weight         861.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Mg C46 P2 N4 S4'
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'
P P 0.2955 0.4335 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.69497(18)
_cell_length_b                   16.4661(3)
_cell_length_c                   13.4773(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.2140(19)
_cell_angle_gamma                90
_cell_volume                     2043.69(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7927
_cell_measurement_temperature    100.02(14)
_cell_measurement_theta_max      74.9400
_cell_measurement_theta_min      4.3630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.337
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0249
5 -5 1 0.0299
4 -4 -8 0.0279
0 6 7 0.0374
-3 -7 6 0.0377
-6 0 6 0.0331
-4 8 4 0.0443
-6 0 0 0.0280
3 5 5 0.0279
-3 -3 -6 0.0229
3 -9 -4 0.0288
0 10 -3 0.0586
4 -6 -7 0.0279
-4 7 -2 0.0484
4 8 0 0.0441
6 0 1 0.0251
2 8 4 0.0281
4 0 5 0.0324

_exptl_crystal_preparation       'Coated in Fomblin oil'
_exptl_crystal_recrystallization_method 'Crystallised from toluene'
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9999 -0.0009 -1.0000 -0.0727 0.2215 -0.0264
4.7473 -5.4366 1.3823 0.2804 -0.6928 0.6644
3.7719 -3.5621 -7.6878 -0.6356 0.0211 0.7717
0.0469 6.4135 6.6244 0.3247 -0.6087 -0.7239
-3.4600 -6.5501 6.2261 0.9575 0.2760 0.0836
-5.6636 0.0866 6.0897 0.6854 0.4632 -0.5619
-3.8726 7.9004 3.9513 0.0878 0.1394 -0.9863
-5.9905 0.0517 0.0561 0.1283 0.9196 -0.3712
2.8473 5.2721 4.9345 0.1602 -0.8996 -0.4062
-2.8782 -2.6462 -5.8453 -0.3658 0.9014 0.2316
3.1788 -8.6166 -3.9347 -0.0387 -0.0160 0.9991
-0.3531 9.8054 -3.1196 -0.7364 0.0245 -0.6761
3.6938 -5.7864 -6.6064 -0.4302 0.0148 0.9026
-4.0640 6.8274 -1.7057 -0.3890 0.5751 -0.7197
3.9661 7.8274 0.4207 -0.4040 -0.8316 -0.3811
5.6899 0.2902 1.0705 -0.0322 -0.9572 0.2875
1.9456 7.9580 4.0679 -0.0258 -0.7679 -0.6401
3.7844 0.2801 4.9898 0.3755 -0.9261 0.0370

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13292
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.907
_diffrn_reflns_theta_min         4.375
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  32.00   1.00    1.00    --    5.00  44.00 -76.00   25
  2  ω    -46.00 -21.00   1.00    1.00    --    5.00 -44.00 132.00   25
  3  ω    -95.00 -70.00   1.00    1.00    --  -44.33 -44.00 132.00   25
  4  ω    -76.00  44.00   1.00    1.00    --  -44.33  44.00 -76.00  120
  5  ω   -106.00 -49.00   1.00    1.00    --  -46.47 -44.00 132.00   57
  6  ω   -144.00 -20.00   1.00    1.00    -- -107.20  44.00 -76.00  124
  7  ω   -174.00-149.00   1.00    1.00    -- -107.20 -44.00 132.00   25
  8  ω   -133.00 -11.00   1.00    1.00    --  -44.33 -57.00  30.00  122
  9  ω    -36.00 -10.00   1.00    1.00    --  -46.47  57.00   0.00   26
 10  ω   -139.00-113.00   1.00    1.00    -- -107.20 -76.00-120.00   26
 11  ω   -197.00 -18.00   1.00    1.00    -- -107.20  19.00 150.00  179
 12  ω   -107.00 -69.00   1.00    1.00    -- -107.20  57.00 120.00   38
 13  ω    -55.00 -19.00   1.00    1.00    -- -107.20  57.00 120.00   36
 14  ω   -121.00 -94.00   1.00    1.00    -- -107.20  38.00-120.00   27
 15  ω   -190.00-163.00   1.00    1.00    -- -107.20 -76.00-120.00   27
 16  ω    -60.00 -18.00   1.00    1.00    -- -107.20  38.00-120.00   42
 17  ω   -138.00 -35.00   1.00    1.00    -- -107.20  38.00 120.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209449000
_diffrn_orient_matrix_UB_12      -0.0460323000
_diffrn_orient_matrix_UB_13      0.0937258000
_diffrn_orient_matrix_UB_21      -0.1543561000
_diffrn_orient_matrix_UB_22      -0.0244253000
_diffrn_orient_matrix_UB_23      -0.0671543000
_diffrn_orient_matrix_UB_31      0.0609714000
_diffrn_orient_matrix_UB_32      -0.0777246000
_diffrn_orient_matrix_UB_33      -0.0344584000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3834
_reflns_number_total             4131
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0330
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+1.6169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.75741(5) 0.11857(3) 0.15451(3) 0.02511(11) Uani 1 1 d . . . . .
S2 S 0.53520(5) 0.05740(3) 0.24274(3) 0.02462(11) Uani 1 1 d . . . . .
Mg1 Mg 0.500000 0.000000 0.000000 0.01900(17) Uani 1 2 d S . P . .
N1 N 0.56643(15) 0.12256(8) -0.04086(11) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.32514(15) 0.05300(9) 0.05583(11) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.64254(19) 0.03506(10) 0.15989(14) 0.0223(3) Uani 1 1 d . . . . .
H1 H 0.704656 -0.011493 0.189709 0.027 Uiso 1 1 calc R U . . .
C2 C 0.68030(18) 0.15905(10) 0.02792(14) 0.0214(3) Uani 1 1 d . . . . .
C3 C 0.74215(19) 0.23077(11) 0.00441(14) 0.0239(4) Uani 1 1 d . . . . .
H3 H 0.822297 0.254091 0.053260 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6823(2) 0.26587(11) -0.09194(15) 0.0259(4) Uani 1 1 d . . . . .
H4 H 0.721302 0.313386 -0.109213 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5626(2) 0.22955(11) -0.16331(14) 0.0258(4) Uani 1 1 d . . . . .
H5 H 0.519315 0.252613 -0.228647 0.031 Uiso 1 1 calc R U . . .
C6 C 0.50981(19) 0.15869(11) -0.13503(14) 0.0234(4) Uani 1 1 d . . . . .
H6 H 0.430600 0.134186 -0.183434 0.028 Uiso 1 1 calc R U . . .
C7 C 0.36070(19) 0.07593(10) 0.15614(14) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.2609(2) 0.11356(12) 0.19788(16) 0.0291(4) Uani 1 1 d . . . . .
H8 H 0.289844 0.131392 0.266803 0.035 Uiso 1 1 calc R U . . .
C9 C 0.1209(2) 0.12346(12) 0.13551(18) 0.0340(5) Uani 1 1 d . . . . .
H9 H 0.052709 0.147053 0.162105 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0809(2) 0.09815(11) 0.03227(16) 0.0295(4) Uani 1 1 d . . . . .
H10 H -0.014153 0.103906 -0.011233 0.035 Uiso 1 1 calc R U . . .
C11 C 0.18611(19) 0.06416(11) -0.00429(15) 0.0244(4) Uani 1 1 d . . . . .
H11 H 0.159796 0.048139 -0.073888 0.029 Uiso 1 1 calc R U . . .
P1 P 0.98998(4) 0.03385(3) 0.42555(3) 0.01896(11) Uani 1 1 d . . . . .
C12 C 1.02972(18) -0.05067(10) 0.34931(13) 0.0206(3) Uani 1 1 d . . . . .
C13 C 0.92806(19) -0.11341(11) 0.31592(13) 0.0234(4) Uani 1 1 d . . . . .
H13 H 0.843490 -0.112554 0.334604 0.028 Uiso 1 1 calc R U . . .
C14 C 0.9518(2) -0.17669(11) 0.25549(14) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.883690 -0.218145 0.234451 0.032 Uiso 1 1 calc R U . . .
C15 C 1.0771(2) -0.17833(12) 0.22623(15) 0.0304(4) Uani 1 1 d . . . . .
H15 H 1.094410 -0.221576 0.187345 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1756(2) -0.11553(13) 0.25514(16) 0.0325(4) Uani 1 1 d . . . . .
H16 H 1.257811 -0.115566 0.233578 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1528(2) -0.05237(12) 0.31611(14) 0.0267(4) Uani 1 1 d . . . . .
H17 H 1.220313 -0.010483 0.335265 0.032 Uiso 1 1 calc R U . . .
C18 C 1.16435(18) 0.08796(10) 0.47036(13) 0.0202(3) Uani 1 1 d . . . . .
C19 C 1.1609(2) 0.17192(11) 0.45838(15) 0.0262(4) Uani 1 1 d . . . . .
H19 H 1.073045 0.197604 0.425316 0.031 Uiso 1 1 calc R U . . .
C20 C 1.2865(2) 0.21791(12) 0.49505(16) 0.0321(4) Uani 1 1 d . . . . .
H20 H 1.282539 0.273988 0.486420 0.039 Uiso 1 1 calc R U . . .
C21 C 1.4174(2) 0.18052(12) 0.54430(15) 0.0308(4) Uani 1 1 d . . . . .
H21 H 1.501696 0.211296 0.568776 0.037 Uiso 1 1 calc R U . . .
C22 C 1.4229(2) 0.09683(12) 0.55721(15) 0.0279(4) Uani 1 1 d . . . . .
H22 H 1.511048 0.071474 0.590162 0.034 Uiso 1 1 calc R U . . .
C23 C 1.29720(19) 0.05095(11) 0.52108(14) 0.0228(4) Uani 1 1 d . . . . .
H23 H 1.301467 -0.005026 0.530734 0.027 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
S1 C1 1.7851(18) . ?
S1 C2 1.7654(18) . ?
S2 C1 1.7865(18) . ?
S2 C7 1.7558(18) . ?
Mg1 N1 2.2388(14) 3_655 ?
Mg1 N1 2.2388(14) . ?
Mg1 N2 2.2359(14) 3_655 ?
Mg1 N2 2.2359(14) . ?
Mg1 C1 2.2416(17) 3_655 ?
Mg1 C1 2.2416(17) . ?
N1 C2 1.341(2) . ?
N1 C6 1.353(2) . ?
N2 C7 1.341(2) . ?
N2 C11 1.351(2) . ?
C1 H1 0.9800 . ?
C2 C3 1.405(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(2) . ?
C11 H11 0.9300 . ?
P1 P1 2.2503(8) 3_756 ?
P1 C12 1.8408(18) . ?
P1 C18 1.8380(18) . ?
C12 C13 1.401(2) . ?
C12 C17 1.400(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(2) . ?
C18 C23 1.395(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C23 H23 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
C2 S1 C1 104.42(8) . . ?
C7 S2 C1 104.41(8) . . ?
N1 Mg1 N1 180.0 3_655 . ?
N1 Mg1 C1 82.30(6) 3_655 3_655 ?
N1 Mg1 C1 97.70(6) . 3_655 ?
N1 Mg1 C1 82.30(6) . . ?
N1 Mg1 C1 97.70(6) 3_655 . ?
N2 Mg1 N1 87.84(5) . 3_655 ?
N2 Mg1 N1 92.16(5) 3_655 3_655 ?
N2 Mg1 N1 92.16(5) . . ?
N2 Mg1 N1 87.84(5) 3_655 . ?
N2 Mg1 N2 180.0 . 3_655 ?
N2 Mg1 C1 96.87(6) . 3_655 ?
N2 Mg1 C1 83.13(6) 3_655 3_655 ?
N2 Mg1 C1 83.13(6) . . ?
N2 Mg1 C1 96.87(6) 3_655 . ?
C1 Mg1 C1 180.0 3_655 . ?
C2 N1 Mg1 118.14(11) . . ?
C2 N1 C6 117.14(15) . . ?
C6 N1 Mg1 124.30(12) . . ?
C7 N2 Mg1 117.79(11) . . ?
C7 N2 C11 117.42(15) . . ?
C11 N2 Mg1 124.79(12) . . ?
S1 C1 S2 111.06(9) . . ?
S1 C1 Mg1 111.37(8) . . ?
S1 C1 H1 107.9 . . ?
S2 C1 Mg1 110.44(8) . . ?
S2 C1 H1 107.9 . . ?
Mg1 C1 H1 107.9 . . ?
N1 C2 S1 120.47(13) . . ?
N1 C2 C3 122.53(16) . . ?
C3 C2 S1 116.99(13) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.88(17) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.22(17) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.42(17) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 123.78(17) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
N2 C7 S2 120.79(13) . . ?
N2 C7 C8 122.37(17) . . ?
C8 C7 S2 116.82(14) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.85(18) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.63(17) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.27(18) . . ?
C11 C10 H10 120.9 . . ?
N2 C11 C10 123.39(17) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C12 P1 P1 98.54(6) . 3_756 ?
C18 P1 P1 97.64(6) . 3_756 ?
C18 P1 C12 102.61(8) . . ?
C13 C12 P1 119.19(13) . . ?
C17 C12 P1 122.80(14) . . ?
C17 C12 C13 117.84(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.93(16) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.12(17) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.66(17) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.41(18) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.96(18) . . ?
C16 C17 H17 119.5 . . ?
C19 C18 P1 117.20(13) . . ?
C19 C18 C23 118.43(16) . . ?
C23 C18 P1 124.24(13) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.94(18) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.07(18) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.79(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.14(18) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.63(17) . . ?
C22 C23 H23 119.7 . . ?

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
S1 C2 C3 C4 -177.75(13) . . . . ?
S2 C7 C8 C9 -174.99(15) . . . . ?
Mg1 N1 C2 S1 -9.37(17) . . . . ?
Mg1 N1 C2 C3 171.63(12) . . . . ?
Mg1 N1 C6 C5 -172.26(13) . . . . ?
Mg1 N2 C7 S2 -4.92(18) . . . . ?
Mg1 N2 C7 C8 176.80(13) . . . . ?
Mg1 N2 C11 C10 -179.07(14) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
N2 C7 C8 C9 3.4(3) . . . . ?
C1 S1 C2 N1 -4.31(16) . . . . ?
C1 S1 C2 C3 174.74(13) . . . . ?
C1 S2 C7 N2 16.16(16) . . . . ?
C1 S2 C7 C8 -165.47(14) . . . . ?
C2 S1 C1 S2 -108.27(10) . . . . ?
C2 S1 C1 Mg1 15.28(10) . . . . ?
C2 N1 C6 C5 0.2(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 N1 0.9(3) . . . . ?
C6 N1 C2 S1 177.65(12) . . . . ?
C6 N1 C2 C3 -1.3(2) . . . . ?
C7 S2 C1 S1 104.96(10) . . . . ?
C7 S2 C1 Mg1 -19.11(10) . . . . ?
C7 N2 C11 C10 0.5(3) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 N2 1.2(3) . . . . ?
C11 N2 C7 S2 175.49(13) . . . . ?
C11 N2 C7 C8 -2.8(2) . . . . ?
P1 P1 C12 C13 70.01(14) 3_756 . . . ?
P1 P1 C12 C17 -114.92(15) 3_756 . . . ?
P1 P1 C18 C19 -126.74(13) 3_756 . . . ?
P1 P1 C18 C23 49.04(15) 3_756 . . . ?
P1 C12 C13 C14 177.85(13) . . . . ?
P1 C12 C17 C16 -177.27(15) . . . . ?
P1 C18 C19 C20 176.61(14) . . . . ?
P1 C18 C23 C22 -176.66(14) . . . . ?
C12 P1 C18 C19 132.69(14) . . . . ?
C12 P1 C18 C23 -51.53(16) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C13 C12 C17 C16 -2.1(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C14 C15 C16 C17 2.2(3) . . . . ?
C15 C16 C17 C12 -0.2(3) . . . . ?
C17 C12 C13 C14 2.5(3) . . . . ?
C18 P1 C12 C13 169.87(13) . . . . ?
C18 P1 C12 C17 -15.05(17) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C18 C23 C22 -0.9(3) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C18 0.8(3) . . . . ?
C23 C18 C19 C20 0.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a glass loop'
_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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.883
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_3-Mg
_database_code_depnum_ccdc_archive 'CCDC 2097916'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
mps28@leicester.ac.uk
''
_chemical_name_common            ?
_chemical_name_systematic        
'Magnesium tris(2-thiopyridyl)methanide bis(trimethylsilyl)amide'
_chemical_formula_moiety         'C22 H30 Mg N4 S3 Si2'
_chemical_formula_sum            'C22 H30 Mg N4 S3 Si2'
_chemical_formula_weight         527.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 S3 N4 Si2 Mg'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.1597(6)
_cell_length_b                   15.3351(5)
_cell_length_c                   18.2805(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.556(3)
_cell_angle_gamma                90
_cell_volume                     5354.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17667
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.6420
_cell_measurement_theta_min      1.7250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65182
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_preparation       'Coated in Fomblin oil'
_exptl_crystal_recrystallization_method 'Crystallised from toluene'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.976 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36556
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.703
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.25 182.06   0.30    7.99    --   28.00  73.77 -25.75  600
  2  ω      2.25 182.06   0.30    7.99    --   28.00  73.77  94.25  600
  3  ω      2.25 182.06   0.30    7.99    --   28.00  73.77-145.75  600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212032000
_diffrn_orient_matrix_UB_12      0.0086011000
_diffrn_orient_matrix_UB_13      -0.0292588000
_diffrn_orient_matrix_UB_21      0.0279187000
_diffrn_orient_matrix_UB_22      0.0126058000
_diffrn_orient_matrix_UB_23      0.0256216000
_diffrn_orient_matrix_UB_31      0.0122506000
_diffrn_orient_matrix_UB_32      -0.0436636000
_diffrn_orient_matrix_UB_33      0.0016257000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7443
_reflns_number_total             9784
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+15.1008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.42747(6) 0.38662(7) 0.06762(6) 0.0259(3) Uani 1 1 d . . . . .
S2 S 0.28586(5) 0.46449(7) 0.05197(6) 0.0234(2) Uani 1 1 d . . . . .
S3 S 0.40273(6) 0.55427(7) 0.13266(6) 0.0243(2) Uani 1 1 d . . . . .
Si1 Si 0.27995(6) 0.29617(7) 0.37361(6) 0.0192(2) Uani 1 1 d . . . . .
Si2 Si 0.42636(6) 0.35399(7) 0.36004(6) 0.0205(3) Uani 1 1 d . . . . .
Mg1 Mg 0.33313(7) 0.38361(8) 0.21687(7) 0.0170(3) Uani 1 1 d . . . . .
N1 N 0.39257(16) 0.2756(2) 0.17320(18) 0.0201(8) Uani 1 1 d . . . . .
N2 N 0.23737(17) 0.3514(2) 0.15020(18) 0.0200(7) Uani 1 1 d . . . . .
N3 N 0.32859(16) 0.5234(2) 0.24880(17) 0.0186(7) Uani 1 1 d . . . . .
N4 N 0.34218(16) 0.3410(2) 0.32382(17) 0.0183(7) Uani 1 1 d . . . . .
C1 C 0.3644(2) 0.4495(3) 0.1116(2) 0.0194(9) Uani 1 1 d . . . . .
C2 C 0.4326(2) 0.2877(3) 0.1171(2) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.4787(2) 0.2241(3) 0.0956(2) 0.0285(10) Uani 1 1 d . . . . .
H3 H 0.506993 0.234587 0.056052 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4826(2) 0.1463(3) 0.1321(3) 0.0348(12) Uani 1 1 d . . . . .
H4 H 0.514066 0.102286 0.118732 0.042 Uiso 1 1 calc R U . . .
C5 C 0.4405(2) 0.1325(3) 0.1886(3) 0.0363(12) Uani 1 1 d . . . . .
H5 H 0.441507 0.078363 0.213888 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3971(2) 0.1985(3) 0.2078(2) 0.0269(10) Uani 1 1 d . . . . .
H6 H 0.368971 0.189073 0.247601 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2257(2) 0.3913(3) 0.0848(2) 0.0209(9) Uani 1 1 d . . . . .
C8 C 0.1644(2) 0.3771(3) 0.0393(2) 0.0266(10) Uani 1 1 d . . . . .
H8 H 0.156647 0.407735 -0.005800 0.032 Uiso 1 1 calc R U . . .
C9 C 0.1158(2) 0.3185(3) 0.0606(2) 0.0318(11) Uani 1 1 d . . . . .
H9 H 0.073625 0.308448 0.030778 0.038 Uiso 1 1 calc R U . . .
C10 C 0.1292(2) 0.2741(3) 0.1263(3) 0.0347(11) Uani 1 1 d . . . . .
H10 H 0.097052 0.232075 0.141692 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1898(2) 0.2923(3) 0.1685(2) 0.0266(10) Uani 1 1 d . . . . .
H11 H 0.198742 0.261316 0.213246 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3641(2) 0.5831(3) 0.2133(2) 0.0190(9) Uani 1 1 d . . . . .
C13 C 0.3733(2) 0.6683(3) 0.2387(2) 0.0254(10) Uani 1 1 d . . . . .
H13 H 0.399373 0.709035 0.212676 0.030 Uiso 1 1 calc R U . . .
C14 C 0.3442(2) 0.6923(3) 0.3018(2) 0.0286(10) Uani 1 1 d . . . . .
H14 H 0.349943 0.750070 0.320104 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3064(2) 0.6318(3) 0.3386(2) 0.0275(10) Uani 1 1 d . . . . .
H15 H 0.285259 0.647317 0.382057 0.033 Uiso 1 1 calc R U . . .
C16 C 0.3001(2) 0.5489(3) 0.3108(2) 0.0242(10) Uani 1 1 d . . . . .
H16 H 0.274562 0.507292 0.336395 0.029 Uiso 1 1 calc R U . . .
C17 C 0.2972(2) 0.3029(3) 0.4763(2) 0.0288(10) Uani 1 1 d . . . . .
H17A H 0.340925 0.272481 0.491425 0.043 Uiso 1 1 calc R U . . .
H17B H 0.258440 0.275602 0.499727 0.043 Uiso 1 1 calc R U . . .
H17C H 0.301124 0.364240 0.491186 0.043 Uiso 1 1 calc R U . . .
C18 C 0.2679(2) 0.1764(3) 0.3548(2) 0.0298(10) Uani 1 1 d . . . . .
H18A H 0.255988 0.167365 0.302206 0.045 Uiso 1 1 calc R U . . .
H18B H 0.230085 0.153947 0.382541 0.045 Uiso 1 1 calc R U . . .
H18C H 0.311476 0.145415 0.369785 0.045 Uiso 1 1 calc R U . . .
C19 C 0.1919(2) 0.3510(3) 0.3556(2) 0.0296(10) Uani 1 1 d . . . . .
H19A H 0.191028 0.404650 0.384560 0.044 Uiso 1 1 calc R U . . .
H19B H 0.154994 0.311538 0.369500 0.044 Uiso 1 1 calc R U . . .
H19C H 0.184171 0.365140 0.303280 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4710(2) 0.2497(3) 0.3919(2) 0.0302(10) Uani 1 1 d . . . . .
H20A H 0.443943 0.221556 0.428564 0.045 Uiso 1 1 calc R U . . .
H20B H 0.518221 0.262775 0.413636 0.045 Uiso 1 1 calc R U . . .
H20C H 0.474038 0.210462 0.349899 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4364(2) 0.4327(3) 0.4385(2) 0.0309(11) Uani 1 1 d . . . . .
H21A H 0.410751 0.486437 0.425235 0.046 Uiso 1 1 calc R U . . .
H21B H 0.486068 0.446148 0.449653 0.046 Uiso 1 1 calc R U . . .
H21C H 0.417484 0.406627 0.481760 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4842(2) 0.4001(3) 0.2901(2) 0.0292(10) Uani 1 1 d . . . . .
H22A H 0.491910 0.355565 0.253141 0.044 Uiso 1 1 calc R U . . .
H22B H 0.529232 0.417767 0.314734 0.044 Uiso 1 1 calc R U . . .
H22C H 0.461250 0.450907 0.266109 0.044 Uiso 1 1 calc R U . . .
S4 S 0.08229(6) 0.78872(7) 0.86501(6) 0.0267(3) Uani 1 1 d . . . . .
S5 S 0.19866(6) 0.70002(8) 0.94697(6) 0.0273(3) Uani 1 1 d . . . . .
S6 S 0.06145(6) 0.61527(8) 0.92108(6) 0.0303(3) Uani 1 1 d . . . . .
Si3 Si 0.22126(6) 0.55291(7) 0.61772(6) 0.0207(3) Uani 1 1 d . . . . .
Si4 Si 0.07046(6) 0.59281(7) 0.63269(6) 0.0197(3) Uani 1 1 d . . . . .
Mg2 Mg 0.16049(7) 0.62805(8) 0.77594(7) 0.0176(3) Uani 1 1 d . . . . .
N5 N 0.15507(16) 0.7684(2) 0.74639(17) 0.0199(7) Uani 1 1 d . . . . .
N6 N 0.25949(16) 0.6093(2) 0.84157(18) 0.0214(8) Uani 1 1 d . . . . .
N7 N 0.10999(16) 0.5105(2) 0.81831(17) 0.0198(7) Uani 1 1 d . . . . .
N8 N 0.15558(16) 0.5882(2) 0.66795(17) 0.0177(7) Uani 1 1 d . . . . .
C23 C 0.1236(2) 0.6848(3) 0.8830(2) 0.0217(9) Uani 1 1 d . . . . .
C24 C 0.1205(2) 0.8248(3) 0.7857(2) 0.0211(9) Uani 1 1 d . . . . .
C25 C 0.1118(2) 0.9123(3) 0.7669(2) 0.0279(10) Uani 1 1 d . . . . .
H25 H 0.088031 0.951079 0.797008 0.033 Uiso 1 1 calc R U . . .
C26 C 0.1386(2) 0.9412(3) 0.7034(2) 0.0281(10) Uani 1 1 d . . . . .
H26 H 0.132959 1.000368 0.688699 0.034 Uiso 1 1 calc R U . . .
C27 C 0.1737(2) 0.8839(3) 0.6615(3) 0.0317(11) Uani 1 1 d . . . . .
H27 H 0.192394 0.902524 0.617491 0.038 Uiso 1 1 calc R U . . .
C28 C 0.1810(2) 0.7993(3) 0.6848(2) 0.0250(10) Uani 1 1 d . . . . .
H28 H 0.205661 0.759986 0.656087 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2672(2) 0.6444(3) 0.9091(2) 0.0212(9) Uani 1 1 d . . . . .
C30 C 0.3295(2) 0.6383(3) 0.9539(2) 0.0273(10) Uani 1 1 d . . . . .
H30 H 0.333204 0.664581 1.001159 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3850(2) 0.5944(3) 0.9294(2) 0.0331(11) Uani 1 1 d . . . . .
H31 H 0.427713 0.589591 0.959315 0.040 Uiso 1 1 calc R U . . .
C32 C 0.3781(2) 0.5565(3) 0.8597(3) 0.0352(11) Uani 1 1 d . . . . .
H32 H 0.415707 0.525333 0.841064 0.042 Uiso 1 1 calc R U . . .
C33 C 0.3150(2) 0.5657(3) 0.8188(2) 0.0296(10) Uani 1 1 d . . . . .
H33 H 0.310282 0.539821 0.771426 0.036 Uiso 1 1 calc R U . . .
C34 C 0.0685(2) 0.5159(3) 0.8741(2) 0.0213(9) Uani 1 1 d . . . . .
C35 C 0.0291(2) 0.4456(3) 0.8958(2) 0.0292(10) Uani 1 1 d . . . . .
H35 H 0.000026 0.451529 0.935309 0.035 Uiso 1 1 calc R U . . .
C36 C 0.0327(2) 0.3678(3) 0.8597(2) 0.0317(11) Uani 1 1 d . . . . .
H36 H 0.006173 0.319077 0.873721 0.038 Uiso 1 1 calc R U . . .
C37 C 0.0756(2) 0.3609(3) 0.8020(2) 0.0294(10) Uani 1 1 d . . . . .
H37 H 0.079031 0.307696 0.775967 0.035 Uiso 1 1 calc R U . . .
C38 C 0.1127(2) 0.4331(3) 0.7838(2) 0.0237(9) Uani 1 1 d . . . . .
H38 H 0.142125 0.428279 0.744476 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2517(2) 0.4398(3) 0.6448(2) 0.0326(11) Uani 1 1 d . . . . .
H39A H 0.262698 0.437354 0.698003 0.049 Uiso 1 1 calc R U . . .
H39B H 0.293744 0.425501 0.619886 0.049 Uiso 1 1 calc R U . . .
H39C H 0.214665 0.397709 0.630448 0.049 Uiso 1 1 calc R U . . .
C40 C 0.3003(2) 0.6265(3) 0.6266(3) 0.0388(12) Uani 1 1 d . . . . .
H40A H 0.340956 0.595199 0.610620 0.058 Uiso 1 1 calc R U . . .
H40B H 0.309591 0.644278 0.677973 0.058 Uiso 1 1 calc R U . . .
H40C H 0.291318 0.678327 0.595931 0.058 Uiso 1 1 calc R U . . .
C41 C 0.2005(2) 0.5453(3) 0.5157(2) 0.0337(11) Uani 1 1 d . . . . .
H41A H 0.161838 0.504225 0.505139 0.051 Uiso 1 1 calc R U . . .
H41B H 0.241924 0.524705 0.492631 0.051 Uiso 1 1 calc R U . . .
H41C H 0.186997 0.602905 0.496264 0.051 Uiso 1 1 calc R U . . .
C42 C 0.0540(2) 0.6718(3) 0.5545(2) 0.0271(10) Uani 1 1 d . . . . .
H42A H 0.003497 0.678617 0.543061 0.041 Uiso 1 1 calc R U . . .
H42B H 0.075398 0.649593 0.511261 0.041 Uiso 1 1 calc R U . . .
H42C H 0.074691 0.728493 0.568495 0.041 Uiso 1 1 calc R U . . .
C43 C 0.0337(2) 0.4847(3) 0.6002(3) 0.0313(11) Uani 1 1 d . . . . .
H43A H 0.061865 0.461379 0.562190 0.047 Uiso 1 1 calc R U . . .
H43B H -0.014753 0.492488 0.579788 0.047 Uiso 1 1 calc R U . . .
H43C H 0.034885 0.443986 0.641530 0.047 Uiso 1 1 calc R U . . .
C44 C 0.0110(2) 0.6304(3) 0.7041(2) 0.0246(10) Uani 1 1 d . . . . .
H44A H 0.009382 0.585697 0.742259 0.037 Uiso 1 1 calc R U . . .
H44B H -0.036303 0.639872 0.680833 0.037 Uiso 1 1 calc R U . . .
H44C H 0.028911 0.684955 0.726153 0.037 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
S1 C1 1.786(4) . ?
S1 C2 1.764(4) . ?
S2 C1 1.801(4) . ?
S2 C7 1.749(4) . ?
S3 C1 1.796(4) . ?
S3 C12 1.758(4) . ?
Si1 N4 1.702(3) . ?
Si1 C17 1.883(4) . ?
Si1 C18 1.879(4) . ?
Si1 C19 1.889(4) . ?
Si2 Mg1 3.0828(17) . ?
Si2 N4 1.706(3) . ?
Si2 C20 1.884(4) . ?
Si2 C21 1.873(4) . ?
Si2 C22 1.894(4) . ?
Mg1 N1 2.196(3) . ?
Mg1 N2 2.177(3) . ?
Mg1 N3 2.225(3) . ?
Mg1 N4 2.056(3) . ?
Mg1 C1 2.295(4) . ?
N1 C2 1.342(5) . ?
N1 C6 1.341(5) . ?
N2 C7 1.345(5) . ?
N2 C11 1.346(5) . ?
N3 C12 1.339(5) . ?
N3 C16 1.355(5) . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S4 C23 1.798(4) . ?
S4 C24 1.765(4) . ?
S5 C23 1.795(4) . ?
S5 C29 1.754(4) . ?
S6 C23 1.781(4) . ?
S6 C34 1.760(4) . ?
Si3 N8 1.704(3) . ?
Si3 C39 1.884(4) . ?
Si3 C40 1.885(5) . ?
Si3 C41 1.879(4) . ?
Si4 Mg2 3.0671(17) . ?
Si4 N8 1.707(3) . ?
Si4 C42 1.881(4) . ?
Si4 C43 1.879(4) . ?
Si4 C44 1.890(4) . ?
Mg2 N5 2.220(4) . ?
Mg2 N6 2.181(3) . ?
Mg2 N7 2.215(3) . ?
Mg2 N8 2.061(3) . ?
Mg2 C23 2.304(4) . ?
N5 C24 1.334(5) . ?
N5 C28 1.351(5) . ?
N6 C29 1.343(5) . ?
N6 C33 1.350(5) . ?
N7 C34 1.344(5) . ?
N7 C38 1.347(5) . ?
C24 C25 1.392(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.391(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(6) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
C2 S1 C1 104.22(19) . . ?
C7 S2 C1 104.59(19) . . ?
C12 S3 C1 102.29(18) . . ?
N4 Si1 C17 115.86(18) . . ?
N4 Si1 C18 112.20(18) . . ?
N4 Si1 C19 112.36(18) . . ?
C17 Si1 C19 103.5(2) . . ?
C18 Si1 C17 104.2(2) . . ?
C18 Si1 C19 107.9(2) . . ?
N4 Si2 Mg1 38.87(11) . . ?
N4 Si2 C20 114.38(19) . . ?
N4 Si2 C21 114.11(19) . . ?
N4 Si2 C22 111.53(17) . . ?
C20 Si2 Mg1 127.25(15) . . ?
C20 Si2 C22 104.5(2) . . ?
C21 Si2 Mg1 124.93(15) . . ?
C21 Si2 C20 107.1(2) . . ?
C21 Si2 C22 104.3(2) . . ?
C22 Si2 Mg1 72.67(13) . . ?
N1 Mg1 Si2 85.14(9) . . ?
N1 Mg1 N3 148.67(13) . . ?
N1 Mg1 C1 81.35(14) . . ?
N2 Mg1 Si2 147.93(10) . . ?
N2 Mg1 N1 93.64(13) . . ?
N2 Mg1 N3 108.47(13) . . ?
N2 Mg1 C1 83.98(13) . . ?
N3 Mg1 Si2 87.21(9) . . ?
N3 Mg1 C1 79.29(13) . . ?
N4 Mg1 Si2 31.38(9) . . ?
N4 Mg1 N1 95.69(13) . . ?
N4 Mg1 N2 117.64(14) . . ?
N4 Mg1 N3 93.37(13) . . ?
N4 Mg1 C1 158.37(14) . . ?
C1 Mg1 Si2 127.20(11) . . ?
C2 N1 Mg1 121.2(3) . . ?
C6 N1 Mg1 120.6(3) . . ?
C6 N1 C2 117.6(4) . . ?
C7 N2 Mg1 117.8(3) . . ?
C7 N2 C11 117.3(3) . . ?
C11 N2 Mg1 124.8(3) . . ?
C12 N3 Mg1 120.0(3) . . ?
C12 N3 C16 117.5(3) . . ?
C16 N3 Mg1 121.7(3) . . ?
Si1 N4 Si2 121.38(19) . . ?
Si1 N4 Mg1 128.86(18) . . ?
Si2 N4 Mg1 109.74(17) . . ?
S1 C1 S2 111.1(2) . . ?
S1 C1 S3 107.5(2) . . ?
S1 C1 Mg1 111.8(2) . . ?
S2 C1 Mg1 107.59(18) . . ?
S3 C1 S2 108.9(2) . . ?
S3 C1 Mg1 110.08(18) . . ?
N1 C2 S1 119.9(3) . . ?
N1 C2 C3 122.2(4) . . ?
C3 C2 S1 117.9(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 123.2(4) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N2 C7 S2 122.0(3) . . ?
N2 C7 C8 121.9(4) . . ?
C8 C7 S2 116.1(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.9(4) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 123.8(4) . . ?
N2 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
N3 C12 S3 119.9(3) . . ?
N3 C12 C13 122.4(4) . . ?
C13 C12 S3 117.7(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 123.3(4) . . ?
N3 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 S4 C23 102.91(19) . . ?
C29 S5 C23 105.39(19) . . ?
C34 S6 C23 104.34(19) . . ?
N8 Si3 C39 112.23(18) . . ?
N8 Si3 C40 112.67(19) . . ?
N8 Si3 C41 116.59(19) . . ?
C39 Si3 C40 107.4(2) . . ?
C41 Si3 C39 103.9(2) . . ?
C41 Si3 C40 103.2(2) . . ?
N8 Si4 Mg2 39.57(11) . . ?
N8 Si4 C42 114.23(18) . . ?
N8 Si4 C43 113.96(18) . . ?
N8 Si4 C44 111.26(17) . . ?
C42 Si4 Mg2 125.72(15) . . ?
C42 Si4 C44 104.76(19) . . ?
C43 Si4 Mg2 126.65(15) . . ?
C43 Si4 C42 107.0(2) . . ?
C43 Si4 C44 104.8(2) . . ?
C44 Si4 Mg2 71.70(13) . . ?
N5 Mg2 Si4 87.18(9) . . ?
N5 Mg2 C23 80.15(14) . . ?
N6 Mg2 Si4 148.41(10) . . ?
N6 Mg2 N5 106.48(13) . . ?
N6 Mg2 N7 94.88(13) . . ?
N6 Mg2 C23 83.94(14) . . ?
N7 Mg2 Si4 85.61(9) . . ?
N7 Mg2 N5 149.45(13) . . ?
N7 Mg2 C23 80.69(14) . . ?
N8 Mg2 Si4 31.83(9) . . ?
N8 Mg2 N5 93.24(13) . . ?
N8 Mg2 N6 117.33(14) . . ?
N8 Mg2 N7 96.08(13) . . ?
N8 Mg2 C23 158.72(15) . . ?
C23 Mg2 Si4 127.04(11) . . ?
C24 N5 Mg2 120.9(3) . . ?
C24 N5 C28 116.9(4) . . ?
C28 N5 Mg2 121.9(3) . . ?
C29 N6 Mg2 118.6(3) . . ?
C29 N6 C33 116.8(4) . . ?
C33 N6 Mg2 124.6(3) . . ?
C34 N7 Mg2 121.1(3) . . ?
C34 N7 C38 117.2(4) . . ?
C38 N7 Mg2 121.2(3) . . ?
Si3 N8 Si4 122.27(19) . . ?
Si3 N8 Mg2 129.10(18) . . ?
Si4 N8 Mg2 108.60(16) . . ?
S4 C23 Mg2 109.83(19) . . ?
S5 C23 S4 108.8(2) . . ?
S5 C23 Mg2 108.58(19) . . ?
S6 C23 S4 107.7(2) . . ?
S6 C23 S5 110.5(2) . . ?
S6 C23 Mg2 111.4(2) . . ?
N5 C24 S4 119.7(3) . . ?
N5 C24 C25 123.2(4) . . ?
C25 C24 S4 117.1(3) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 C24 118.1(4) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.9 . . ?
C28 C27 C26 118.3(4) . . ?
C28 C27 H27 120.9 . . ?
N5 C28 C27 123.8(4) . . ?
N5 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
N6 C29 S5 121.8(3) . . ?
N6 C29 C30 122.6(4) . . ?
C30 C29 S5 115.6(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 C29 119.5(4) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(4) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 121.0 . . ?
C33 C32 C31 117.9(4) . . ?
C33 C32 H32 121.0 . . ?
N6 C33 C32 124.2(4) . . ?
N6 C33 H33 117.9 . . ?
C32 C33 H33 117.9 . . ?
N7 C34 S6 119.8(3) . . ?
N7 C34 C35 122.4(4) . . ?
C35 C34 S6 117.8(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.2(4) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 120.9 . . ?
C38 C37 C36 118.2(4) . . ?
C38 C37 H37 120.9 . . ?
N7 C38 C37 123.8(4) . . ?
N7 C38 H38 118.1 . . ?
C37 C38 H38 118.1 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
S1 C2 C3 C4 -178.7(3) . . . . ?
S2 C7 C8 C9 178.1(3) . . . . ?
S3 C12 C13 C14 -179.5(3) . . . . ?
Mg1 Si2 N4 Si1 178.6(3) . . . . ?
Mg1 N1 C2 S1 -10.2(4) . . . . ?
Mg1 N1 C2 C3 170.2(3) . . . . ?
Mg1 N1 C6 C5 -171.4(3) . . . . ?
Mg1 N2 C7 S2 1.9(4) . . . . ?
Mg1 N2 C7 C8 -177.7(3) . . . . ?
Mg1 N2 C11 C10 178.8(3) . . . . ?
Mg1 N3 C12 S3 10.1(4) . . . . ?
Mg1 N3 C12 C13 -168.4(3) . . . . ?
Mg1 N3 C16 C15 169.0(3) . . . . ?
N1 C2 C3 C4 0.8(6) . . . . ?
N2 C7 C8 C9 -2.3(6) . . . . ?
N3 C12 C13 C14 -0.9(6) . . . . ?
C1 S1 C2 N1 0.7(4) . . . . ?
C1 S1 C2 C3 -179.7(3) . . . . ?
C1 S2 C7 N2 12.7(4) . . . . ?
C1 S2 C7 C8 -167.7(3) . . . . ?
C1 S3 C12 N3 11.9(3) . . . . ?
C1 S3 C12 C13 -169.5(3) . . . . ?
C2 S1 C1 S2 -112.2(2) . . . . ?
C2 S1 C1 S3 128.8(2) . . . . ?
C2 S1 C1 Mg1 8.0(2) . . . . ?
C2 N1 C6 C5 0.1(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 -1.8(7) . . . . ?
C4 C5 C6 N1 1.4(7) . . . . ?
C6 N1 C2 S1 178.3(3) . . . . ?
C6 N1 C2 C3 -1.2(6) . . . . ?
C7 S2 C1 S1 103.1(2) . . . . ?
C7 S2 C1 S3 -138.7(2) . . . . ?
C7 S2 C1 Mg1 -19.5(2) . . . . ?
C7 N2 C11 C10 -3.4(6) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
C8 C9 C10 C11 1.7(7) . . . . ?
C9 C10 C11 N2 0.4(7) . . . . ?
C11 N2 C7 S2 -176.1(3) . . . . ?
C11 N2 C7 C8 4.3(6) . . . . ?
C12 S3 C1 S1 -148.5(2) . . . . ?
C12 S3 C1 S2 91.2(2) . . . . ?
C12 S3 C1 Mg1 -26.5(2) . . . . ?
C12 N3 C16 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.1(6) . . . . ?
C13 C14 C15 C16 0.8(6) . . . . ?
C14 C15 C16 N3 -0.6(6) . . . . ?
C16 N3 C12 S3 179.7(3) . . . . ?
C16 N3 C12 C13 1.2(6) . . . . ?
C17 Si1 N4 Si2 23.2(3) . . . . ?
C17 Si1 N4 Mg1 -158.5(2) . . . . ?
C18 Si1 N4 Si2 -96.3(3) . . . . ?
C18 Si1 N4 Mg1 82.0(3) . . . . ?
C19 Si1 N4 Si2 141.9(2) . . . . ?
C19 Si1 N4 Mg1 -39.9(3) . . . . ?
C20 Si2 N4 Si1 58.8(3) . . . . ?
C20 Si2 N4 Mg1 -119.8(2) . . . . ?
C21 Si2 N4 Si1 -65.0(3) . . . . ?
C21 Si2 N4 Mg1 116.4(2) . . . . ?
C22 Si2 N4 Si1 177.1(2) . . . . ?
C22 Si2 N4 Mg1 -1.5(2) . . . . ?
S4 C24 C25 C26 -177.3(3) . . . . ?
S5 C29 C30 C31 178.5(3) . . . . ?
S6 C34 C35 C36 179.1(3) . . . . ?
Mg2 Si4 N8 Si3 178.5(3) . . . . ?
Mg2 N5 C24 S4 3.3(4) . . . . ?
Mg2 N5 C24 C25 -175.9(3) . . . . ?
Mg2 N5 C28 C27 174.5(3) . . . . ?
Mg2 N6 C29 S5 3.1(4) . . . . ?
Mg2 N6 C29 C30 -177.7(3) . . . . ?
Mg2 N6 C33 C32 177.9(3) . . . . ?
Mg2 N7 C34 S6 -7.0(4) . . . . ?
Mg2 N7 C34 C35 171.7(3) . . . . ?
Mg2 N7 C38 C37 -171.7(3) . . . . ?
N5 C24 C25 C26 1.9(6) . . . . ?
N6 C29 C30 C31 -0.8(6) . . . . ?
N7 C34 C35 C36 0.4(6) . . . . ?
C23 S4 C24 N5 15.2(4) . . . . ?
C23 S4 C24 C25 -165.5(3) . . . . ?
C23 S5 C29 N6 6.7(4) . . . . ?
C23 S5 C29 C30 -172.6(3) . . . . ?
C23 S6 C34 N7 -5.7(4) . . . . ?
C23 S6 C34 C35 175.6(3) . . . . ?
C24 S4 C23 S5 93.7(2) . . . . ?
C24 S4 C23 S6 -146.6(2) . . . . ?
C24 S4 C23 Mg2 -25.0(2) . . . . ?
C24 N5 C28 C27 0.2(6) . . . . ?
C24 C25 C26 C27 -1.0(6) . . . . ?
C25 C26 C27 C28 -0.3(7) . . . . ?
C26 C27 C28 N5 0.7(7) . . . . ?
C28 N5 C24 S4 177.7(3) . . . . ?
C28 N5 C24 C25 -1.5(6) . . . . ?
C29 S5 C23 S4 -131.6(2) . . . . ?
C29 S5 C23 S6 110.4(2) . . . . ?
C29 S5 C23 Mg2 -12.1(2) . . . . ?
C29 N6 C33 C32 -0.8(6) . . . . ?
C29 C30 C31 C32 0.1(6) . . . . ?
C30 C31 C32 C33 0.2(7) . . . . ?
C31 C32 C33 N6 0.2(7) . . . . ?
C33 N6 C29 S5 -178.1(3) . . . . ?
C33 N6 C29 C30 1.1(6) . . . . ?
C34 S6 C23 S4 135.0(2) . . . . ?
C34 S6 C23 S5 -106.3(2) . . . . ?
C34 S6 C23 Mg2 14.5(2) . . . . ?
C34 N7 C38 C37 0.5(6) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C36 C37 C38 N7 -0.2(6) . . . . ?
C38 N7 C34 S6 -179.2(3) . . . . ?
C38 N7 C34 C35 -0.5(6) . . . . ?
C39 Si3 N8 Si4 -105.0(3) . . . . ?
C39 Si3 N8 Mg2 73.3(3) . . . . ?
C40 Si3 N8 Si4 133.7(2) . . . . ?
C40 Si3 N8 Mg2 -48.1(3) . . . . ?
C41 Si3 N8 Si4 14.7(3) . . . . ?
C41 Si3 N8 Mg2 -167.1(2) . . . . ?
C42 Si4 N8 Si3 -64.0(3) . . . . ?
C42 Si4 N8 Mg2 117.42(19) . . . . ?
C43 Si4 N8 Si3 59.4(3) . . . . ?
C43 Si4 N8 Mg2 -119.2(2) . . . . ?
C44 Si4 N8 Si3 177.6(2) . . . . ?
C44 Si4 N8 Mg2 -0.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.719
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_4-Ca
_database_code_depnum_ccdc_archive 'CCDC 2097917'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_4-Ca                
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0152 Ang.
RESPONSE: This is due to the poor quality of dataset
;
# end Validation Reply Form

_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
mps28@leicester.ac.uk
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H28 Ca N2 O4 S2'
_chemical_formula_sum            'C18 H28 Ca N2 O4 S2'
_chemical_formula_weight         440.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         CaN6S6C40
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'
Ca Ca 0.2262 0.3064 '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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   32.090(2)
_cell_length_b                   14.1367(11)
_cell_length_c                   10.1458(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4602.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3839
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.5980
_cell_measurement_theta_min      2.5070
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ and/or
 2θ angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 5.976 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9752
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.689
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.25 182.06   0.30    7.99    --   28.00  73.77 -25.75  600
  2  ω      2.25 182.06   0.30    7.99    --   28.00  73.77  94.25  600
  3  ω      2.25 182.06   0.30    7.99    --   28.00  73.77-145.75  600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0012499000
_diffrn_orient_matrix_UB_12      -0.0486782000
_diffrn_orient_matrix_UB_13      0.0164117000
_diffrn_orient_matrix_UB_21      -0.0180701000
_diffrn_orient_matrix_UB_22      0.0090753000
_diffrn_orient_matrix_UB_23      0.0382628000
_diffrn_orient_matrix_UB_31      -0.0126774000
_diffrn_orient_matrix_UB_32      -0.0080617000
_diffrn_orient_matrix_UB_33      -0.0561526000
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             1.92
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_source_voltage           48.0
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.880
_reflns_number_gt                1594
_reflns_number_total             2731
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'SMART V5.624 (?, 2016)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.07(15)
_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     126
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1401
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+25.8926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1507
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.07(15)
 -0.07(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Ca01 Ca 0.500000 0.500000 0.4284(2) 0.0395(5) Uani 1 2 d S T P . .
S1 S 0.55816(7) 0.64065(18) 0.5334(3) 0.0628(7) Uani 1 1 d . . . . .
O1 O 0.54149(19) 0.3637(4) 0.3476(6) 0.0573(16) Uani 1 1 d . . . . .
O2 O 0.54459(18) 0.5298(5) 0.2283(6) 0.0630(18) Uani 1 1 d . . . . .
N1 N 0.5461(2) 0.4682(6) 0.6223(7) 0.0518(18) Uani 1 1 d . . . . .
C1 C 0.5668(2) 0.5504(6) 0.6459(8) 0.049(2) Uani 1 1 d . . . . .
C2 C 0.5940(3) 0.5584(8) 0.7514(10) 0.070(3) Uani 1 1 d . . . . .
H2 H 0.609363 0.615229 0.763444 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5989(3) 0.4856(10) 0.8378(10) 0.084(3) Uani 1 1 d . . . . .
H3 H 0.617363 0.492049 0.910501 0.100 Uiso 1 1 calc R U . . .
C4 C 0.5768(3) 0.4016(9) 0.8197(10) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.579196 0.350397 0.879783 0.098 Uiso 1 1 calc R U . . .
C5 C 0.5514(3) 0.3965(8) 0.7102(10) 0.070(3) Uani 1 1 d . . . . .
H5 H 0.536547 0.339330 0.695307 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5382(3) 0.2678(6) 0.3874(10) 0.075(3) Uani 1 1 d . . . . .
H6A H 0.515630 0.261298 0.451759 0.113 Uiso 1 1 calc R U . . .
H6B H 0.564541 0.247577 0.427644 0.113 Uiso 1 1 calc R U . . .
H6C H 0.532284 0.228158 0.310433 0.113 Uiso 1 1 calc R U . . .
C7 C 0.5733(3) 0.3792(7) 0.2516(10) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.564134 0.353347 0.165612 0.079 Uiso 1 1 calc R U . . .
H7B H 0.598945 0.345489 0.278321 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5821(3) 0.4795(8) 0.2379(13) 0.089(4) Uani 1 1 d . . . . .
H8A H 0.598120 0.501946 0.315149 0.107 Uiso 1 1 calc R U . . .
H8B H 0.599107 0.490411 0.157884 0.107 Uiso 1 1 calc R U . . .
C9 C 0.5470(4) 0.6151(10) 0.1644(14) 0.139(7) Uani 1 1 d . . . . .
H9A H 0.518879 0.637522 0.143564 0.208 Uiso 1 1 calc R U . . .
H9B H 0.562945 0.607555 0.082653 0.208 Uiso 1 1 calc R U . . .
H9C H 0.560983 0.661331 0.221314 0.208 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
Ca01 S1 2.928(2) . ?
Ca01 S1 2.927(2) 2_665 ?
Ca01 O1 2.482(6) . ?
Ca01 O1 2.482(6) 2_665 ?
Ca01 O2 2.519(6) . ?
Ca01 O2 2.519(6) 2_665 ?
Ca01 N1 2.503(7) 2_665 ?
Ca01 N1 2.503(7) . ?
Ca01 C1 3.158(8) 2_665 ?
Ca01 C1 3.158(8) . ?
S1 C1 1.735(9) . ?
O1 C6 1.418(10) . ?
O1 C7 1.427(10) . ?
O2 C8 1.401(12) . ?
O2 C9 1.373(13) . ?
N1 C1 1.360(11) . ?
N1 C5 1.359(12) . ?
C1 C2 1.386(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.361(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(13) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.453(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
S1 Ca01 S1 137.34(13) 2_665 . ?
S1 Ca01 C1 32.84(17) 2_665 2_665 ?
S1 Ca01 C1 109.38(18) . 2_665 ?
S1 Ca01 C1 109.38(18) 2_665 . ?
S1 Ca01 C1 32.84(17) . . ?
O1 Ca01 S1 107.79(14) 2_665 2_665 ?
O1 Ca01 S1 86.25(14) . 2_665 ?
O1 Ca01 S1 86.26(14) 2_665 . ?
O1 Ca01 S1 107.79(14) . . ?
O1 Ca01 O1 141.4(3) . 2_665 ?
O1 Ca01 O2 63.8(2) 2_665 2_665 ?
O1 Ca01 O2 63.8(2) . . ?
O1 Ca01 O2 84.8(2) . 2_665 ?
O1 Ca01 O2 84.8(2) 2_665 . ?
O1 Ca01 N1 78.6(2) . . ?
O1 Ca01 N1 135.8(2) . 2_665 ?
O1 Ca01 N1 78.6(2) 2_665 2_665 ?
O1 Ca01 N1 135.8(2) 2_665 . ?
O1 Ca01 C1 92.4(2) 2_665 2_665 ?
O1 Ca01 C1 114.8(2) 2_665 . ?
O1 Ca01 C1 114.8(2) . 2_665 ?
O1 Ca01 C1 92.4(2) . . ?
O2 Ca01 S1 79.49(16) . . ?
O2 Ca01 S1 140.24(17) 2_665 . ?
O2 Ca01 S1 79.49(16) 2_665 2_665 ?
O2 Ca01 S1 140.24(17) . 2_665 ?
O2 Ca01 O2 72.6(3) 2_665 . ?
O2 Ca01 C1 98.0(2) 2_665 2_665 ?
O2 Ca01 C1 98.0(2) . . ?
O2 Ca01 C1 170.5(2) . 2_665 ?
O2 Ca01 C1 170.5(2) 2_665 . ?
N1 Ca01 S1 88.22(19) . 2_665 ?
N1 Ca01 S1 88.22(19) 2_665 . ?
N1 Ca01 S1 57.26(19) 2_665 2_665 ?
N1 Ca01 S1 57.26(19) . . ?
N1 Ca01 O2 159.95(18) . 2_665 ?
N1 Ca01 O2 109.12(18) 2_665 2_665 ?
N1 Ca01 O2 109.12(18) . . ?
N1 Ca01 O2 159.95(18) 2_665 . ?
N1 Ca01 N1 76.4(3) . 2_665 ?
N1 Ca01 C1 24.5(2) . . ?
N1 Ca01 C1 79.1(2) . 2_665 ?
N1 Ca01 C1 24.5(2) 2_665 2_665 ?
N1 Ca01 C1 79.1(2) 2_665 . ?
C1 Ca01 C1 91.4(3) . 2_665 ?
C1 S1 Ca01 80.9(3) . . ?
C6 O1 Ca01 127.5(5) . . ?
C6 O1 C7 113.2(7) . . ?
C7 O1 Ca01 119.3(5) . . ?
C8 O2 Ca01 110.4(6) . . ?
C9 O2 Ca01 124.1(7) . . ?
C9 O2 C8 115.4(8) . . ?
C1 N1 Ca01 105.9(5) . . ?
C5 N1 Ca01 136.2(7) . . ?
C5 N1 C1 117.5(8) . . ?
S1 C1 Ca01 66.3(2) . . ?
N1 C1 Ca01 49.7(4) . . ?
N1 C1 S1 115.8(6) . . ?
N1 C1 C2 120.9(9) . . ?
C2 C1 Ca01 170.3(7) . . ?
C2 C1 S1 123.3(8) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(10) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(10) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 121.6 . . ?
C5 C4 C3 116.8(11) . . ?
C5 C4 H4 121.6 . . ?
N1 C5 C4 124.2(11) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 C8 110.8(8) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
O2 C8 C7 109.5(8) . . ?
O2 C8 H8A 109.8 . . ?
O2 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

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
Ca01 S1 C1 N1 4.0(5) . . . . ?
Ca01 S1 C1 C2 -178.2(7) . . . . ?
Ca01 O1 C7 C8 12.7(11) . . . . ?
Ca01 O2 C8 C7 58.1(10) . . . . ?
Ca01 N1 C1 S1 -4.8(7) . . . . ?
Ca01 N1 C1 C2 177.4(6) . . . . ?
Ca01 N1 C5 C4 -172.5(7) . . . . ?
S1 C1 C2 C3 178.8(7) . . . . ?
O1 C7 C8 O2 -46.5(12) . . . . ?
N1 C1 C2 C3 -3.5(12) . . . . ?
C1 N1 C5 C4 -1.3(13) . . . . ?
C1 C2 C3 C4 0.8(14) . . . . ?
C2 C3 C4 C5 1.5(15) . . . . ?
C3 C4 C5 N1 -1.3(15) . . . . ?
C5 N1 C1 Ca01 -173.7(9) . . . . ?
C5 N1 C1 S1 -178.5(6) . . . . ?
C5 N1 C1 C2 3.6(11) . . . . ?
C6 O1 C7 C8 -166.3(9) . . . . ?
C9 O2 C8 C7 -155.0(11) . . . . ?

_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 1.412
_oxdiff_exptl_absorpt_empirical_full_min 0.565
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.07(15)
2 -0.07(15)

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_HTptm
_database_code_depnum_ccdc_archive 'CCDC 2097920'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@le.ac.uk
mps28@le.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 N3 S3'
_chemical_formula_sum            'C16 H13 N3 S3'
_chemical_formula_weight         343.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 N3 S3 '
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'
S S 0.1246 0.1234 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2504(6)
_cell_length_b                   9.4776(4)
_cell_length_c                   17.5660(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.269(6)
_cell_angle_gamma                90
_cell_volume                     1638.18(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5840
_cell_measurement_theta_min      1.9950
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.809
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59804
_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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13419
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.777
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.25 182.20   0.30    7.99    --   28.00  73.77 -25.75  600
  2  ω      2.25 182.20   0.30    7.99    --   28.00  73.77  94.25  600
  3  ω      2.25 182.20   0.30    7.99    --   28.00  73.77-145.75  600
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0681686000
_diffrn_orient_matrix_UB_12      0.0242223000
_diffrn_orient_matrix_UB_13      0.0097910000
_diffrn_orient_matrix_UB_21      0.0228368000
_diffrn_orient_matrix_UB_22      -0.0703384000
_diffrn_orient_matrix_UB_23      -0.0014037000
_diffrn_orient_matrix_UB_31      -0.0052508000
_diffrn_orient_matrix_UB_32      0.0082542000
_diffrn_orient_matrix_UB_33      -0.0408818000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3403
_reflns_number_total             3966
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS n/a (Sheldrick, 2008)'
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+1.0402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0992
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S1 S 0.33919(5) 0.48661(5) 0.18358(3) 0.02564(12) Uani 1 1 d . . . . .
S2 S 0.38866(4) 0.78917(5) 0.19158(3) 0.02535(12) Uani 1 1 d . . . . .
S3 S 0.44762(5) 0.62297(5) 0.06611(3) 0.02846(12) Uani 1 1 d . . . . .
N1 N 0.15953(16) 0.41616(16) 0.04682(9) 0.0284(3) Uani 1 1 d . . . . .
N2 N 0.12531(17) 0.77836(19) 0.18818(10) 0.0342(4) Uani 1 1 d . . . . .
N3 N 0.26916(18) 0.8082(2) -0.01895(11) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.32897(18) 0.64377(17) 0.12427(10) 0.0214(3) Uani 1 1 d . . . . .
H1 H 0.234449 0.660368 0.089911 0.026 Uiso 1 1 calc R U . . .
C2 C 0.23830(17) 0.36632(18) 0.11491(11) 0.0231(3) Uani 1 1 d . . . . .
C3 C 0.2439(2) 0.2245(2) 0.13672(13) 0.0330(4) Uani 1 1 d . . . . .
H3 H 0.302495 0.193312 0.185850 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1621(2) 0.1317(2) 0.08492(15) 0.0454(6) Uani 1 1 d . . . . .
H4 H 0.163441 0.034075 0.097448 0.054 Uiso 1 1 calc R U . . .
C5 C 0.0776(2) 0.1813(2) 0.01433(14) 0.0410(5) Uani 1 1 d . . . . .
H5 H 0.019049 0.119011 -0.022052 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0801(2) 0.3230(2) -0.00215(13) 0.0330(4) Uani 1 1 d . . . . .
H6 H 0.022280 0.356598 -0.050947 0.040 Uiso 1 1 calc R U . . .
C7 C 0.24713(18) 0.82365(18) 0.22833(10) 0.0233(3) Uani 1 1 d . . . . .
C8 C 0.2729(2) 0.9022(2) 0.29777(13) 0.0362(5) Uani 1 1 d . . . . .
H8 H 0.362437 0.931575 0.324885 0.043 Uiso 1 1 calc R U . . .
C9 C 0.1641(3) 0.9360(3) 0.32606(15) 0.0484(6) Uani 1 1 d . . . . .
H9 H 0.177445 0.989196 0.373475 0.058 Uiso 1 1 calc R U . . .
C10 C 0.0361(3) 0.8919(3) 0.28472(16) 0.0508(6) Uani 1 1 d . . . . .
H10 H -0.040657 0.915374 0.302446 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0214(2) 0.8129(3) 0.21713(16) 0.0465(6) Uani 1 1 d . . . . .
H11 H -0.066981 0.780968 0.189440 0.056 Uiso 1 1 calc R U . . .
C12 C 0.39527(19) 0.7598(2) -0.00440(10) 0.0264(4) Uani 1 1 d . . . . .
C13 C 0.4881(2) 0.8064(2) -0.04314(12) 0.0344(4) Uani 1 1 d . . . . .
H13 H 0.577602 0.769083 -0.030328 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4467(3) 0.9081(2) -0.10052(13) 0.0440(5) Uani 1 1 d . . . . .
H14 H 0.507234 0.942069 -0.128565 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3165(3) 0.9603(3) -0.11691(14) 0.0512(7) Uani 1 1 d . . . . .
H15 H 0.285513 1.030853 -0.156229 0.061 Uiso 1 1 calc R U . . .
C16 C 0.2324(3) 0.9078(3) -0.07501(14) 0.0520(7) Uani 1 1 d . . . . .
H16 H 0.142659 0.944355 -0.086496 0.062 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
S1 C1 1.8039(17) . ?
S1 C2 1.7678(18) . ?
S2 C1 1.8072(17) . ?
S2 C7 1.7756(18) . ?
S3 C1 1.8049(17) . ?
S3 C12 1.7696(19) . ?
N1 C2 1.328(2) . ?
N1 C6 1.338(2) . ?
N2 C7 1.322(2) . ?
N2 C11 1.343(3) . ?
N3 C12 1.327(2) . ?
N3 C16 1.340(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.394(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.371(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?

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 S1 C1 102.13(8) . . ?
C7 S2 C1 102.52(8) . . ?
C12 S3 C1 101.29(8) . . ?
C2 N1 C6 116.83(16) . . ?
C7 N2 C11 116.72(18) . . ?
C12 N3 C16 116.31(19) . . ?
S1 C1 S2 107.31(9) . . ?
S1 C1 S3 107.30(9) . . ?
S1 C1 H1 111.6 . . ?
S2 C1 H1 111.6 . . ?
S3 C1 S2 107.17(9) . . ?
S3 C1 H1 111.6 . . ?
N1 C2 S1 118.48(13) . . ?
N1 C2 C3 123.92(17) . . ?
C3 C2 S1 117.58(14) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 C2 117.78(19) . . ?
C4 C3 H3 121.1 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.37(19) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 123.55(19) . . ?
N1 C6 H6 118.2 . . ?
C5 C6 H6 118.2 . . ?
N2 C7 S2 119.49(14) . . ?
N2 C7 C8 124.11(18) . . ?
C8 C7 S2 116.37(14) . . ?
C7 C8 H8 121.1 . . ?
C9 C8 C7 117.8(2) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(2) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 123.6(2) . . ?
N2 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 S3 118.42(14) . . ?
N3 C12 C13 124.06(18) . . ?
C13 C12 S3 117.48(15) . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.1(2) . . ?
C14 C13 H13 121.0 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(2) . . ?
C16 C15 H15 120.8 . . ?
N3 C16 C15 124.0(2) . . ?
N3 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?

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
S1 C2 C3 C4 177.63(17) . . . . ?
S2 C7 C8 C9 177.25(18) . . . . ?
S3 C12 C13 C14 177.15(17) . . . . ?
N1 C2 C3 C4 -0.7(3) . . . . ?
N2 C7 C8 C9 -0.7(3) . . . . ?
N3 C12 C13 C14 -0.5(3) . . . . ?
C1 S1 C2 N1 -13.32(16) . . . . ?
C1 S1 C2 C3 168.30(15) . . . . ?
C1 S2 C7 N2 -19.82(17) . . . . ?
C1 S2 C7 C8 162.16(15) . . . . ?
C1 S3 C12 N3 -22.57(18) . . . . ?
C1 S3 C12 C13 159.61(15) . . . . ?
C2 S1 C1 S2 165.04(9) . . . . ?
C2 S1 C1 S3 -80.07(10) . . . . ?
C2 N1 C6 C5 -0.6(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 N1 -0.4(4) . . . . ?
C6 N1 C2 S1 -177.10(14) . . . . ?
C6 N1 C2 C3 1.2(3) . . . . ?
C7 S2 C1 S1 -77.52(10) . . . . ?
C7 S2 C1 S3 167.49(8) . . . . ?
C7 N2 C11 C10 0.4(4) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C9 C10 C11 1.2(4) . . . . ?
C9 C10 C11 N2 -1.3(4) . . . . ?
C11 N2 C7 S2 -177.23(17) . . . . ?
C11 N2 C7 C8 0.6(3) . . . . ?
C12 S3 C1 S1 165.96(9) . . . . ?
C12 S3 C1 S2 -79.05(10) . . . . ?
C12 N3 C16 C15 0.1(4) . . . . ?
C12 C13 C14 C15 0.5(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 N3 -0.1(4) . . . . ?
C16 N3 C12 S3 -177.44(18) . . . . ?
C16 N3 C12 C13 0.2(3) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.757
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive
####################################################################### 
# 
# 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_4-Mg
_database_code_depnum_ccdc_archive 'CCDC 2170882'
loop_
_audit_author_name
_audit_author_address
'Ortu F.'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2022-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
mps28@leicester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        'Magnesium bis(2-thiopyridide) DME adduct'
_chemical_formula_moiety         'C14 H18 Mg N2 O2 S2'
_chemical_formula_sum            'C14 H18 Mg N2 O2 S2'
_chemical_formula_weight         334.73
_chemical_melting_point          ?
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.6270(3)
_cell_length_b                   12.5306(5)
_cell_length_c                   14.0589(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.135(2)
_cell_angle_gamma                90
_cell_volume                     1658.06(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9701
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      72.209
_cell_measurement_theta_min      3.527
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.644
_exptl_absorpt_coefficient_mu    3.323
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0951 after correction.
The Ratio of minimum to maximum transmission is 0.5413.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_preparation       'Coated in Fomblin oil'
_exptl_crystal_recrystallization_method 'Crystallised from DME'
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23132
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.464
_diffrn_reflns_theta_min         4.775
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2872
_reflns_number_total             3267
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+1.0832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0958
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
S1 S 0.55411(5) 0.11845(4) 0.63514(4) 0.01981(13) Uani 1 1 d . . . . .
S2 S 0.08962(5) 0.29845(4) 0.65883(3) 0.02087(14) Uani 1 1 d . . . . .
Mg1 Mg 0.30480(6) 0.19607(5) 0.62165(4) 0.01443(15) Uani 1 1 d . . . . .
O1 O 0.19742(13) 0.05776(10) 0.55813(9) 0.0174(3) Uani 1 1 d . . . . .
O2 O 0.24804(13) 0.23858(10) 0.47137(9) 0.0178(3) Uani 1 1 d . . . . .
N1 N 0.46889(15) 0.31359(12) 0.65956(11) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.26900(16) 0.16477(12) 0.76382(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.58648(18) 0.25257(15) 0.66281(13) 0.0149(4) Uani 1 1 d . . . . .
C2 C 0.72298(19) 0.29855(16) 0.68701(14) 0.0200(4) Uani 1 1 d . . . . .
H2 H 0.804973 0.255934 0.688323 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7366(2) 0.40529(17) 0.70864(14) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.828121 0.437032 0.724671 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6150(2) 0.46743(16) 0.70704(15) 0.0229(4) Uani 1 1 d . . . . .
H4 H 0.622413 0.541223 0.722794 0.028 Uiso 1 1 calc R U . . .
C5 C 0.4842(2) 0.41817(15) 0.68189(14) 0.0192(4) Uani 1 1 d . . . . .
H5 H 0.401239 0.459796 0.680230 0.023 Uiso 1 1 calc R U . . .
C6 C 0.15320(19) 0.22644(15) 0.76420(14) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.0944(2) 0.23049(17) 0.84801(15) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.009814 0.269745 0.847412 0.030 Uiso 1 1 calc R U . . .
C8 C 0.1604(2) 0.17738(18) 0.93006(16) 0.0298(5) Uani 1 1 d . . . . .
H8 H 0.122554 0.180654 0.987197 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2829(2) 0.11851(17) 0.92992(15) 0.0289(5) Uani 1 1 d . . . . .
H9 H 0.331590 0.083347 0.987137 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3320(2) 0.11246(16) 0.84462(15) 0.0230(4) Uani 1 1 d . . . . .
H10 H 0.413121 0.069826 0.843109 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1592(2) 0.06325(15) 0.45387(14) 0.0201(4) Uani 1 1 d . . . . .
H11A H 0.076029 0.017057 0.428974 0.024 Uiso 1 1 calc R U . . .
H11B H 0.239245 0.039208 0.425097 0.024 Uiso 1 1 calc R U . . .
C12 C 0.12386(19) 0.17762(15) 0.42800(14) 0.0180(4) Uani 1 1 d . . . . .
H12A H 0.101502 0.187056 0.356488 0.022 Uiso 1 1 calc R U . . .
H12B H 0.040838 0.200816 0.454025 0.022 Uiso 1 1 calc R U . . .
C13 C 0.2341(2) 0.34852(16) 0.44249(15) 0.0251(4) Uani 1 1 d . . . . .
H13A H 0.158057 0.381714 0.468888 0.038 Uiso 1 1 calc R U . . .
H13B H 0.210836 0.353135 0.371319 0.038 Uiso 1 1 calc R U . . .
H13C H 0.323774 0.385830 0.467524 0.038 Uiso 1 1 calc R U . . .
C14 C 0.2520(2) -0.04632(15) 0.59041(16) 0.0242(4) Uani 1 1 d . . . . .
H14A H 0.335856 -0.061859 0.563592 0.036 Uiso 1 1 calc R U . . .
H14B H 0.178798 -0.100329 0.567935 0.036 Uiso 1 1 calc R U . . .
H14C H 0.278280 -0.047464 0.661639 0.036 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
S1 Mg1 2.5595(7) . ?
S1 C1 1.7384(19) . ?
S2 Mg1 2.5818(7) . ?
S2 C6 1.733(2) . ?
Mg1 O1 2.1169(14) . ?
Mg1 O2 2.1355(14) . ?
Mg1 N1 2.1434(16) . ?
Mg1 N2 2.1347(17) . ?
O1 C11 1.436(2) . ?
O1 C14 1.443(2) . ?
O2 C12 1.442(2) . ?
O2 C13 1.435(2) . ?
N1 C1 1.359(2) . ?
N1 C5 1.348(2) . ?
N2 C6 1.357(2) . ?
N2 C10 1.341(3) . ?
C1 C2 1.409(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.500(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 Mg1 76.73(6) . . ?
C6 S2 Mg1 76.11(6) . . ?
S1 Mg1 S2 162.48(3) . . ?
O1 Mg1 S1 95.01(4) . . ?
O1 Mg1 S2 98.67(4) . . ?
O1 Mg1 O2 77.65(5) . . ?
O1 Mg1 N1 159.45(6) . . ?
O1 Mg1 N2 94.81(6) . . ?
O2 Mg1 S1 102.07(4) . . ?
O2 Mg1 S2 91.55(4) . . ?
O2 Mg1 N1 95.54(6) . . ?
N1 Mg1 S1 67.17(4) . . ?
N1 Mg1 S2 100.90(5) . . ?
N2 Mg1 S1 101.20(5) . . ?
N2 Mg1 S2 66.88(5) . . ?
N2 Mg1 O2 156.06(6) . . ?
N2 Mg1 N1 98.57(6) . . ?
C11 O1 Mg1 112.90(10) . . ?
C11 O1 C14 111.26(14) . . ?
C14 O1 Mg1 119.61(11) . . ?
C12 O2 Mg1 107.66(10) . . ?
C13 O2 Mg1 120.59(12) . . ?
C13 O2 C12 111.66(14) . . ?
C1 N1 Mg1 100.78(11) . . ?
C5 N1 Mg1 139.85(12) . . ?
C5 N1 C1 119.31(16) . . ?
C6 N2 Mg1 101.16(12) . . ?
C10 N2 Mg1 138.56(14) . . ?
C10 N2 C6 120.04(17) . . ?
N1 C1 S1 115.31(13) . . ?
N1 C1 C2 120.40(17) . . ?
C2 C1 S1 124.29(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.51(17) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.84(18) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.99(18) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.92(18) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 S2 115.84(14) . . ?
N2 C6 C7 119.85(18) . . ?
C7 C6 S2 124.30(16) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.02(19) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 122.2(2) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
O1 C11 H11A 110.4 . . ?
O1 C11 H11B 110.4 . . ?
O1 C11 C12 106.84(14) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
O2 C12 C11 106.16(15) . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

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
S1 C1 C2 C3 -179.31(15) . . . . ?
S2 C6 C7 C8 -174.45(15) . . . . ?
Mg1 S1 C1 N1 -0.81(12) . . . . ?
Mg1 S1 C1 C2 179.38(17) . . . . ?
Mg1 S2 C6 N2 0.21(12) . . . . ?
Mg1 S2 C6 C7 178.82(17) . . . . ?
Mg1 O1 C11 C12 -34.45(16) . . . . ?
Mg1 O2 C12 C11 -52.24(15) . . . . ?
Mg1 N1 C1 S1 0.96(14) . . . . ?
Mg1 N1 C1 C2 -179.23(14) . . . . ?
Mg1 N1 C5 C4 177.40(15) . . . . ?
Mg1 N2 C6 S2 -0.25(15) . . . . ?
Mg1 N2 C6 C7 -178.93(15) . . . . ?
Mg1 N2 C10 C9 173.17(15) . . . . ?
O1 C11 C12 O2 57.12(18) . . . . ?
N1 C1 C2 C3 0.9(3) . . . . ?
N2 C6 C7 C8 4.1(3) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 N1 0.4(3) . . . . ?
C5 N1 C1 S1 178.70(13) . . . . ?
C5 N1 C1 C2 -1.5(3) . . . . ?
C6 N2 C10 C9 0.2(3) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C10 -2.2(3) . . . . ?
C8 C9 C10 N2 2.8(3) . . . . ?
C10 N2 C6 S2 175.02(14) . . . . ?
C10 N2 C6 C7 -3.7(3) . . . . ?
C13 O2 C12 C11 173.25(15) . . . . ?
C14 O1 C11 C12 -172.17(14) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted on a glass loop'
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2097918'
loop_
_audit_author_name
_audit_author_address
'Fabrizio Ortu '
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2021-07-20 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_1                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         18 Note  
RESPONSE: Change in the beamstop mask did not yield significant improvements
	therefore these reflections were treated as overflows
;

_audit_creation_date             2021-06-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
fabrizio.ortu@leicester.ac.uk
mps28@leicester.ac.uk
inigo.vitorica@manchester.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H21 Mg N3 S3)'
_chemical_formula_sum            'C40 H42 Mg2 N6 S6'
_chemical_formula_weight         847.77
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1983(6)
_cell_length_b                   12.2683(8)
_cell_length_c                   14.8689(10)
_cell_angle_alpha                87.806(5)
_cell_angle_beta                 76.581(5)
_cell_angle_gamma                79.929(5)
_cell_volume                     2131.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2589
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      27.1430
_cell_measurement_theta_min      3.6340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99635
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.114
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  -7.00   1.00   10.00    --  -18.04 -57.00 -30.00   76
  2  ω     63.00  94.00   1.00   10.00    --   19.45 178.00-150.00   31
  3  ω    -11.00  25.00   1.00   10.00    --   19.45  77.00 -30.00   36
  4  ω    -37.00  47.00   1.00   10.00    --   19.45 -77.00-150.00   84
  5  ω     -7.00  22.00   1.00   10.00    --   19.45  77.00-180.00   29
  6  ω     -3.00  42.00   1.00   10.00    --   19.45  77.00  60.00   45
  7  ω    -54.00  72.00   1.00   10.00    --   19.45   0.00-150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6209
_reflns_number_total             9751
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9751
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0264P)²+0.5729P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
S1 S 0.13483(9) 0.70737(9) -0.00742(8) 0.0295(3) Uani 1 1 d . . . . .
S2 S 0.12107(8) 0.70854(8) 0.19353(7) 0.0236(3) Uani 1 1 d . . . . .
S3 S 0.49929(8) 0.37714(8) 0.07012(7) 0.0195(2) Uani 1 1 d . . . . .
Mg1 Mg 0.34448(10) 0.55606(10) 0.06568(9) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.2546(2) 0.4992(3) -0.0268(2) 0.0193(8) Uani 1 1 d . . . . .
N2 N 0.2192(2) 0.4936(3) 0.1785(2) 0.0178(7) Uani 1 1 d . . . . .
N3 N 0.4471(2) 0.5629(3) 0.1665(2) 0.0185(7) Uani 1 1 d . . . . .
C1 C 0.2158(3) 0.7095(3) 0.0800(3) 0.0211(9) Uani 1 1 d . . . . .
C2 C 0.2640(3) 0.8185(3) 0.0720(3) 0.0302(11) Uani 1 1 d . . . . .
H2A H 0.312714 0.815897 0.117093 0.036 Uiso 1 1 calc R U . . .
H2B H 0.314173 0.821293 0.009546 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1776(3) 0.9265(3) 0.0877(3) 0.0295(10) Uani 1 1 d . . . . .
H3A H 0.127997 0.929884 0.043218 0.035 Uiso 1 1 calc R U . . .
H3B H 0.128311 0.925667 0.150720 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2311(4) 1.0289(4) 0.0771(4) 0.0604(17) Uani 1 1 d . . . . .
H4A H 0.280774 1.029936 0.014202 0.072 Uiso 1 1 calc R U . . .
H4B H 0.280139 1.026287 0.121969 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1423(4) 1.1366(4) 0.0925(4) 0.0648(17) Uani 1 1 d . . . . .
H5A H 0.093407 1.139879 0.048291 0.097 Uiso 1 1 calc R U . . .
H5B H 0.181864 1.200539 0.083333 0.097 Uiso 1 1 calc R U . . .
H5C H 0.095087 1.137857 0.155647 0.097 Uiso 1 1 calc R U . . .
C6 C 0.1678(3) 0.5701(3) -0.0482(3) 0.0227(9) Uani 1 1 d . . . . .
C7 C 0.0999(3) 0.5378(4) -0.1032(3) 0.0328(11) Uani 1 1 d . . . . .
H7 H 0.038399 0.588925 -0.117650 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1239(3) 0.4313(4) -0.1356(3) 0.0352(12) Uani 1 1 d . . . . .
H8 H 0.079527 0.408277 -0.173696 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2127(3) 0.3572(4) -0.1131(3) 0.0338(11) Uani 1 1 d . . . . .
H9 H 0.229731 0.282743 -0.134282 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2751(3) 0.3948(3) -0.0592(3) 0.0255(10) Uani 1 1 d . . . . .
H10 H 0.336415 0.344377 -0.043718 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1365(3) 0.5686(3) 0.2271(3) 0.0185(9) Uani 1 1 d . . . . .
C12 C 0.0578(3) 0.5411(4) 0.3053(3) 0.0307(11) Uani 1 1 d . . . . .
H12 H 0.001165 0.596718 0.339707 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0640(3) 0.4321(4) 0.3315(3) 0.0339(12) Uani 1 1 d . . . . .
H13 H 0.011301 0.411197 0.384261 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1479(3) 0.3528(4) 0.2802(3) 0.0325(11) Uani 1 1 d . . . . .
H14 H 0.153255 0.276673 0.296248 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2226(3) 0.3875(3) 0.2056(3) 0.0253(10) Uani 1 1 d . . . . .
H15 H 0.280523 0.333197 0.170834 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4527(3) 0.6322(3) 0.2331(3) 0.0252(10) Uani 1 1 d . . . . .
H16 H 0.406661 0.703685 0.238215 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5223(3) 0.6034(4) 0.2938(3) 0.0321(11) Uani 1 1 d . . . . .
H17 H 0.525370 0.654082 0.339505 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5883(4) 0.4979(4) 0.2867(3) 0.0362(12) Uani 1 1 d . . . . .
H18 H 0.637143 0.475445 0.327754 0.043 Uiso 1 1 calc R U . . .
C19 C 0.5821(3) 0.4267(4) 0.2197(3) 0.0281(10) Uani 1 1 d . . . . .
H19 H 0.625785 0.354163 0.214690 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5116(3) 0.4614(3) 0.1594(3) 0.0205(9) Uani 1 1 d . . . . .
S4 S 0.20960(8) 0.23851(8) 0.66697(7) 0.0188(2) Uani 1 1 d . . . . .
S5 S 0.10225(7) 0.23999(8) 0.51025(7) 0.0192(2) Uani 1 1 d . . . . .
S6 S 0.47533(7) -0.12010(8) 0.44344(7) 0.0156(2) Uani 1 1 d . . . . .
Mg2 Mg 0.34570(9) 0.06864(10) 0.50197(9) 0.0139(3) Uani 1 1 d . . . . .
N4 N 0.2677(2) 0.0180(3) 0.6412(2) 0.0154(7) Uani 1 1 d . . . . .
N5 N 0.2027(2) 0.0349(2) 0.4463(2) 0.0146(7) Uani 1 1 d . . . . .
N6 N 0.4379(2) 0.0701(2) 0.3565(2) 0.0153(7) Uani 1 1 d . . . . .
C21 C 0.2373(3) 0.2311(3) 0.5419(2) 0.0154(8) Uani 1 1 d . . . . .
C22 C 0.2959(3) 0.3285(3) 0.5005(3) 0.0194(9) Uani 1 1 d . . . . .
H22A H 0.370422 0.319555 0.518114 0.023 Uiso 1 1 calc R U . . .
H22B H 0.312480 0.321860 0.432335 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2338(3) 0.4456(3) 0.5262(3) 0.0221(9) Uani 1 1 d . . . . .
H23A H 0.158539 0.456249 0.509693 0.027 Uiso 1 1 calc R U . . .
H23B H 0.220033 0.455450 0.593862 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3006(4) 0.5323(4) 0.4777(3) 0.0388(12) Uani 1 1 d . . . . .
H24A H 0.313489 0.522590 0.410083 0.047 Uiso 1 1 calc R U . . .
H24B H 0.376308 0.520463 0.493465 0.047 Uiso 1 1 calc R U . . .
C25 C 0.2407(4) 0.6513(4) 0.5034(4) 0.0576(17) Uani 1 1 d . . . . .
H25A H 0.290900 0.703027 0.473966 0.086 Uiso 1 1 calc R U . . .
H25B H 0.223420 0.660452 0.570661 0.086 Uiso 1 1 calc R U . . .
H25C H 0.169382 0.666382 0.481904 0.086 Uiso 1 1 calc R U . . .
C26 C 0.2114(3) 0.0993(3) 0.7016(3) 0.0154(8) Uani 1 1 d . . . . .
C27 C 0.1554(3) 0.0777(3) 0.7913(3) 0.0187(9) Uani 1 1 d . . . . .
H27 H 0.115422 0.136736 0.832132 0.022 Uiso 1 1 calc R U . . .
C28 C 0.1588(3) -0.0305(3) 0.8201(3) 0.0254(10) Uani 1 1 d . . . . .
H28 H 0.122265 -0.047001 0.881551 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2158(3) -0.1148(3) 0.7591(3) 0.0251(10) Uani 1 1 d . . . . .
H29 H 0.218527 -0.190065 0.777451 0.030 Uiso 1 1 calc R U . . .
C30 C 0.2685(3) -0.0874(3) 0.6712(3) 0.0205(9) Uani 1 1 d . . . . .
H30 H 0.307478 -0.145603 0.629249 0.025 Uiso 1 1 calc R U . . .
C31 C 0.1127(3) 0.1163(3) 0.4510(2) 0.0159(8) Uani 1 1 d . . . . .
C32 C 0.0231(3) 0.1074(3) 0.4100(3) 0.0197(9) Uani 1 1 d . . . . .
H32 H -0.039196 0.166862 0.413831 0.024 Uiso 1 1 calc R U . . .
C33 C 0.0255(3) 0.0122(3) 0.3641(3) 0.0220(9) Uani 1 1 d . . . . .
H33 H -0.035054 0.004828 0.335685 0.026 Uiso 1 1 calc R U . . .
C34 C 0.1172(3) -0.0735(3) 0.3596(3) 0.0213(9) Uani 1 1 d . . . . .
H34 H 0.120442 -0.140904 0.328987 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2033(3) -0.0581(3) 0.4007(3) 0.0173(9) Uani 1 1 d . . . . .
H35 H 0.266896 -0.116232 0.396618 0.021 Uiso 1 1 calc R U . . .
C36 C 0.4422(3) 0.1367(3) 0.2827(3) 0.0226(9) Uani 1 1 d . . . . .
H36 H 0.409426 0.212656 0.292344 0.027 Uiso 1 1 calc R U . . .
C37 C 0.4915(3) 0.1007(4) 0.1938(3) 0.0293(11) Uani 1 1 d . . . . .
H37 H 0.494376 0.150646 0.143186 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5367(3) -0.0104(4) 0.1801(3) 0.0289(11) Uani 1 1 d . . . . .
H38 H 0.569929 -0.038102 0.119307 0.035 Uiso 1 1 calc R U . . .
C39 C 0.5336(3) -0.0805(3) 0.2542(3) 0.0218(9) Uani 1 1 d . . . . .
H39 H 0.564708 -0.156983 0.245376 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4839(3) -0.0378(3) 0.3431(3) 0.0176(9) 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
S1 C1 1.810(4) . ?
S1 C6 1.759(4) . ?
S2 C1 1.811(4) . ?
S2 C11 1.759(4) . ?
S3 Mg1 2.6484(15) 2_665 ?
S3 Mg1 2.6431(15) . ?
S3 C20 1.763(4) . ?
Mg1 N1 2.149(3) . ?
Mg1 N2 2.204(3) . ?
Mg1 N3 2.177(3) . ?
Mg1 C1 2.212(4) . ?
Mg1 C20 2.795(4) . ?
N1 C6 1.339(5) . ?
N1 C10 1.348(5) . ?
N2 C11 1.332(4) . ?
N2 C15 1.345(5) . ?
N3 C16 1.352(5) . ?
N3 C20 1.345(5) . ?
C1 C2 1.542(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.530(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.502(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.543(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(5) . ?
S4 C21 1.814(4) . ?
S4 C26 1.763(4) . ?
S5 C21 1.800(4) . ?
S5 C31 1.755(4) . ?
S6 Mg2 2.6182(15) . ?
S6 Mg2 2.6772(15) 2_656 ?
S6 C40 1.762(4) . ?
Mg2 N4 2.184(3) . ?
Mg2 N5 2.202(3) . ?
Mg2 N6 2.195(3) . ?
Mg2 C21 2.209(4) . ?
Mg2 C40 2.784(4) . ?
N4 C26 1.347(4) . ?
N4 C30 1.350(4) . ?
N5 C31 1.339(4) . ?
N5 C35 1.348(4) . ?
N6 C36 1.340(4) . ?
N6 C40 1.347(4) . ?
C21 C22 1.535(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.519(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.512(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.533(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.389(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.376(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C36 C37 1.374(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.369(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.400(5) . ?

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
C6 S1 C1 105.06(19) . . ?
C11 S2 C1 104.90(18) . . ?
Mg1 S3 Mg1 94.27(5) . 2_665 ?
C20 S3 Mg1 98.67(12) . 2_665 ?
C20 S3 Mg1 75.84(14) . . ?
S3 Mg1 S3 85.73(5) . 2_665 ?
S3 Mg1 C20 91.41(8) 2_665 . ?
S3 Mg1 C20 37.69(9) . . ?
N1 Mg1 S3 93.61(9) . 2_665 ?
N1 Mg1 S3 99.58(10) . . ?
N1 Mg1 N2 86.45(12) . . ?
N1 Mg1 N3 163.49(14) . . ?
N1 Mg1 C1 86.55(14) . . ?
N1 Mg1 C20 136.37(13) . . ?
N2 Mg1 S3 91.88(9) . . ?
N2 Mg1 S3 177.58(10) . 2_665 ?
N2 Mg1 C1 84.71(13) . . ?
N2 Mg1 C20 86.89(11) . . ?
N3 Mg1 S3 92.47(9) . 2_665 ?
N3 Mg1 S3 65.60(9) . . ?
N3 Mg1 N2 86.84(12) . . ?
N3 Mg1 C1 107.82(14) . . ?
N3 Mg1 C20 28.01(11) . . ?
C1 Mg1 S3 97.71(10) . 2_665 ?
C1 Mg1 S3 172.82(12) . . ?
C1 Mg1 C20 135.54(14) . . ?
C6 N1 Mg1 117.7(3) . . ?
C6 N1 C10 118.1(4) . . ?
C10 N1 Mg1 124.1(3) . . ?
C11 N2 Mg1 116.9(3) . . ?
C11 N2 C15 117.3(3) . . ?
C15 N2 Mg1 125.7(3) . . ?
C16 N3 Mg1 138.2(3) . . ?
C20 N3 Mg1 102.5(3) . . ?
C20 N3 C16 118.9(4) . . ?
S1 C1 S2 109.31(19) . . ?
S1 C1 Mg1 107.99(19) . . ?
S2 C1 Mg1 107.80(19) . . ?
C2 C1 S1 109.0(3) . . ?
C2 C1 S2 107.0(3) . . ?
C2 C1 Mg1 115.6(2) . . ?
C1 C2 H2A 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2A 108.0 . . ?
C3 C2 H2B 108.0 . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.1(4) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.0(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 S1 120.7(3) . . ?
N1 C6 C7 121.5(4) . . ?
C7 C6 S1 117.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.6 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.2 . . ?
N1 C10 C9 123.8(4) . . ?
N1 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 S2 120.5(3) . . ?
N2 C11 C12 122.5(4) . . ?
C12 C11 S2 116.9(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(4) . . ?
C15 C14 H14 121.0 . . ?
N2 C15 C14 124.1(4) . . ?
N2 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
N3 C16 H16 118.7 . . ?
N3 C16 C17 122.5(4) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(4) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
S3 C20 Mg1 66.47(13) . . ?
N3 C20 S3 115.7(3) . . ?
N3 C20 Mg1 49.5(2) . . ?
N3 C20 C19 121.3(4) . . ?
C19 C20 S3 123.0(3) . . ?
C19 C20 Mg1 169.3(3) . . ?
C26 S4 C21 103.47(18) . . ?
C31 S5 C21 105.16(17) . . ?
Mg2 S6 Mg2 92.77(5) . 2_656 ?
C40 S6 Mg2 76.13(13) . . ?
C40 S6 Mg2 98.40(12) . 2_656 ?
S6 Mg2 S6 87.23(5) . 2_656 ?
S6 Mg2 C40 37.93(8) . . ?
S6 Mg2 C40 92.70(8) 2_656 . ?
N4 Mg2 S6 98.70(9) . . ?
N4 Mg2 S6 92.26(9) . 2_656 ?
N4 Mg2 N5 92.46(11) . . ?
N4 Mg2 N6 164.17(13) . . ?
N4 Mg2 C21 84.79(13) . . ?
N4 Mg2 C40 135.89(12) . . ?
N5 Mg2 S6 175.06(9) . 2_656 ?
N5 Mg2 S6 93.52(9) . . ?
N5 Mg2 C21 85.05(13) . . ?
N5 Mg2 C40 84.94(11) . . ?
N6 Mg2 S6 65.97(9) . . ?
N6 Mg2 S6 90.90(8) . 2_656 ?
N6 Mg2 N5 84.95(11) . . ?
N6 Mg2 C21 110.46(13) . . ?
N6 Mg2 C40 28.38(10) . . ?
C21 Mg2 S6 176.29(11) . . ?
C21 Mg2 S6 93.91(10) . 2_656 ?
C21 Mg2 C40 138.42(13) . . ?
C26 N4 Mg2 116.9(2) . . ?
C26 N4 C30 117.3(3) . . ?
C30 N4 Mg2 125.8(3) . . ?
C31 N5 Mg2 117.7(2) . . ?
C31 N5 C35 117.4(3) . . ?
C35 N5 Mg2 124.7(2) . . ?
C36 N6 Mg2 139.2(3) . . ?
C36 N6 C40 118.5(3) . . ?
C40 N6 Mg2 100.9(2) . . ?
S4 C21 Mg2 106.23(17) . . ?
S5 C21 S4 107.99(17) . . ?
S5 C21 Mg2 110.63(18) . . ?
C22 C21 S4 108.8(3) . . ?
C22 C21 S5 110.2(2) . . ?
C22 C21 Mg2 112.8(2) . . ?
C21 C22 H22A 107.7 . . ?
C21 C22 H22B 107.7 . . ?
H22A C22 H22B 107.1 . . ?
C23 C22 C21 118.6(3) . . ?
C23 C22 H22A 107.7 . . ?
C23 C22 H22B 107.7 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.4(3) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 113.5(3) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 S4 119.3(3) . . ?
N4 C26 C27 122.4(3) . . ?
C27 C26 S4 118.2(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 C26 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(4) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.5(4) . . ?
C30 C29 H29 120.8 . . ?
N4 C30 C29 123.4(4) . . ?
N4 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N5 C31 S5 121.1(3) . . ?
N5 C31 C32 122.2(4) . . ?
C32 C31 S5 116.7(3) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.4 . . ?
C32 C33 C34 119.2(4) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.1(4) . . ?
C35 C34 H34 120.9 . . ?
N5 C35 C34 123.7(3) . . ?
N5 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?
N6 C36 H36 118.3 . . ?
N6 C36 C37 123.3(4) . . ?
C37 C36 H36 118.3 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 C38 118.0(4) . . ?
C38 C37 H37 121.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 118.9(4) . . ?
C40 C39 H39 120.5 . . ?
S6 C40 Mg2 65.94(12) . . ?
N6 C40 S6 115.8(3) . . ?
N6 C40 Mg2 50.75(18) . . ?
N6 C40 C39 121.2(4) . . ?
C39 C40 S6 122.9(3) . . ?
C39 C40 Mg2 167.3(3) . . ?

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
S1 C1 C2 C3 62.0(4) . . . . ?
S1 C6 C7 C8 -179.9(3) . . . . ?
S2 C1 C2 C3 -56.1(4) . . . . ?
S2 C11 C12 C13 177.3(3) . . . . ?
Mg1 S3 C20 Mg1 92.25(6) 2_665 . . . ?
Mg1 S3 C20 N3 87.0(3) 2_665 . . . ?
Mg1 S3 C20 N3 -5.3(2) . . . . ?
Mg1 S3 C20 C19 -93.4(3) 2_665 . . . ?
Mg1 S3 C20 C19 174.3(3) . . . . ?
Mg1 N1 C6 S1 3.8(4) . . . . ?
Mg1 N1 C6 C7 -175.9(3) . . . . ?
Mg1 N1 C10 C9 175.5(3) . . . . ?
Mg1 N2 C11 S2 6.6(4) . . . . ?
Mg1 N2 C11 C12 -174.3(3) . . . . ?
Mg1 N2 C15 C14 175.2(3) . . . . ?
Mg1 N3 C16 C17 171.6(3) . . . . ?
Mg1 N3 C20 S3 6.3(3) . . . . ?
Mg1 N3 C20 C19 -173.2(3) . . . . ?
Mg1 C1 C2 C3 -176.2(3) . . . . ?
N1 C6 C7 C8 -0.2(6) . . . . ?
N2 C11 C12 C13 -1.9(6) . . . . ?
N3 C16 C17 C18 -0.9(6) . . . . ?
C1 S1 C6 N1 -12.4(3) . . . . ?
C1 S1 C6 C7 167.3(3) . . . . ?
C1 S2 C11 N2 10.3(4) . . . . ?
C1 S2 C11 C12 -169.0(3) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C2 C3 C4 C5 179.6(4) . . . . ?
C6 S1 C1 S2 -102.8(2) . . . . ?
C6 S1 C1 Mg1 14.2(2) . . . . ?
C6 S1 C1 C2 140.5(3) . . . . ?
C6 N1 C10 C9 0.3(5) . . . . ?
C6 C7 C8 C9 0.9(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 N1 0.3(6) . . . . ?
C10 N1 C6 S1 179.3(3) . . . . ?
C10 N1 C6 C7 -0.4(5) . . . . ?
C11 S2 C1 S1 96.1(2) . . . . ?
C11 S2 C1 Mg1 -21.0(2) . . . . ?
C11 S2 C1 C2 -145.9(3) . . . . ?
C11 N2 C15 C14 -1.0(6) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C14 C15 N2 -0.6(7) . . . . ?
C15 N2 C11 S2 -176.9(3) . . . . ?
C15 N2 C11 C12 2.2(6) . . . . ?
C16 N3 C20 S3 -179.7(3) . . . . ?
C16 N3 C20 Mg1 174.0(4) . . . . ?
C16 N3 C20 C19 0.8(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 S3 179.0(3) . . . . ?
C18 C19 C20 Mg1 -30.1(18) . . . . ?
C18 C19 C20 N3 -1.4(6) . . . . ?
C20 N3 C16 C17 0.4(5) . . . . ?
S4 C21 C22 C23 -59.3(4) . . . . ?
S4 C26 C27 C28 -178.2(3) . . . . ?
S5 C21 C22 C23 59.0(4) . . . . ?
S5 C31 C32 C33 -178.9(3) . . . . ?
Mg2 S6 C40 Mg2 -90.79(5) 2_656 . . . ?
Mg2 S6 C40 N6 -81.3(3) 2_656 . . . ?
Mg2 S6 C40 N6 9.5(2) . . . . ?
Mg2 S6 C40 C39 99.6(3) 2_656 . . . ?
Mg2 S6 C40 C39 -169.6(3) . . . . ?
Mg2 N4 C26 S4 -2.8(4) . . . . ?
Mg2 N4 C26 C27 178.1(3) . . . . ?
Mg2 N4 C30 C29 -178.5(3) . . . . ?
Mg2 N5 C31 S5 -6.7(4) . . . . ?
Mg2 N5 C31 C32 173.7(3) . . . . ?
Mg2 N5 C35 C34 -174.2(3) . . . . ?
Mg2 N6 C36 C37 -163.4(3) . . . . ?
Mg2 N6 C40 S6 -11.3(3) . . . . ?
Mg2 N6 C40 C39 167.9(3) . . . . ?
Mg2 C21 C22 C23 -176.9(3) . . . . ?
N4 C26 C27 C28 0.9(5) . . . . ?
N5 C31 C32 C33 0.7(5) . . . . ?
N6 C36 C37 C38 1.4(6) . . . . ?
C21 S4 C26 N4 22.9(3) . . . . ?
C21 S4 C26 C27 -158.0(3) . . . . ?
C21 S5 C31 N5 7.1(3) . . . . ?
C21 S5 C31 C32 -173.3(3) . . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C25 -179.2(4) . . . . ?
C26 S4 C21 S5 88.2(2) . . . . ?
C26 S4 C21 Mg2 -30.46(19) . . . . ?
C26 S4 C21 C22 -152.1(2) . . . . ?
C26 N4 C30 C29 -0.3(5) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 N4 0.1(6) . . . . ?
C30 N4 C26 S4 178.9(3) . . . . ?
C30 N4 C26 C27 -0.2(5) . . . . ?
C31 S5 C21 S4 -119.94(19) . . . . ?
C31 S5 C21 Mg2 -4.1(2) . . . . ?
C31 S5 C21 C22 121.3(3) . . . . ?
C31 N5 C35 C34 -0.3(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C32 C33 C34 C35 -1.0(5) . . . . ?
C33 C34 C35 N5 1.1(5) . . . . ?
C35 N5 C31 S5 179.0(2) . . . . ?
C35 N5 C31 C32 -0.6(5) . . . . ?
C36 N6 C40 S6 179.9(3) . . . . ?
C36 N6 C40 Mg2 -168.9(4) . . . . ?
C36 N6 C40 C39 -1.0(5) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C37 C38 C39 C40 0.2(6) . . . . ?
C38 C39 C40 S6 -179.9(3) . . . . ?
C38 C39 C40 Mg2 48.6(14) . . . . ?
C38 C39 C40 N6 1.0(5) . . . . ?
C40 N6 C36 C37 -0.2(5) . . . . ?

_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
;
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Heat-sensitive,Oxygen-sensitive
