# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2307367'
loop_
_audit_author_name
_audit_author_address
'Corinna Hegemann'
;University of Cologne
Germany
;
_audit_update_record             
;
2023-11-12 deposited with the CCDC.	2024-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H22 N2 Se4 W'
_chemical_formula_sum            'C10 H22 N2 Se4 W'
_chemical_formula_weight         669.98

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9788(3)
_cell_length_b                   9.7801(4)
_cell_length_c                   11.6660(5)
_cell_angle_alpha                80.387(3)
_cell_angle_beta                 82.715(3)
_cell_angle_gamma                65.910(3)
_cell_volume                     817.64(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    15992
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.195

_exptl_crystal_description       brick
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.721
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    15.950
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.0689
_exptl_absorpt_correction_T_max  0.2096
_exptl_absorpt_process_details   
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'IPDS 2 T (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_reflns_number            15681
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         29.195
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4409
_reflns_number_gt                4027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+2.2139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4409
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0909
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.59304(3) 0.21965(2) 0.24188(2) 0.02850(7) Uani 1 1 d . . . . .
Se3 Se 0.32373(8) 0.44263(7) 0.27531(7) 0.04367(16) Uani 1 1 d . . . . .
Se1 Se 0.40794(9) 0.10227(7) 0.18822(6) 0.04272(15) Uani 1 1 d . . . . .
Se2 Se 0.63395(10) 0.15156(8) 0.45529(6) 0.04415(15) Uani 1 1 d . . . . .
Se4 Se 0.71271(10) 0.24794(8) 0.03562(6) 0.04608(16) Uani 1 1 d . . . . .
C5 C 1.0046(9) -0.0503(8) 0.2365(8) 0.0542(19) Uani 1 1 d . . . . .
H5A H 1.0223 0.0073 0.1644 0.081 Uiso 1 1 calc R U . . .
H5B H 1.0304 -0.0124 0.3000 0.081 Uiso 1 1 calc R U . . .
H5C H 1.0861 -0.1544 0.2353 0.081 Uiso 1 1 calc R U . . .
C2 C 0.7827(10) -0.1091(7) 0.1563(7) 0.0472(15) Uani 1 1 d . . . . .
H2A H 0.8171 -0.0621 0.0824 0.057 Uiso 1 1 calc R U . . .
H2B H 0.8661 -0.2148 0.1649 0.057 Uiso 1 1 calc R U . . .
N1 N 0.8090(7) -0.0369(5) 0.2518(5) 0.0363(10) Uani 1 1 d . . . . .
N2 N 0.7328(6) 0.3930(5) 0.2475(5) 0.0341(10) Uani 1 1 d . . . . .
C6 C 0.4251(10) 0.5843(7) 0.3107(8) 0.0495(16) Uani 1 1 d . . . . .
H6A H 0.4109 0.6633 0.2456 0.059 Uiso 1 1 calc R U . . .
H6B H 0.3582 0.6312 0.3788 0.059 Uiso 1 1 calc R U . . .
C1 C 0.5941(11) -0.0998(7) 0.1519(8) 0.0529(18) Uani 1 1 d . . . . .
H1A H 0.5756 -0.1786 0.2078 0.063 Uiso 1 1 calc R U . . .
H1B H 0.5777 -0.1156 0.0749 0.063 Uiso 1 1 calc R U . . .
C10 C 0.9215(9) 0.3167(8) 0.2877(8) 0.0524(18) Uani 1 1 d . . . . .
H10A H 0.9192 0.2583 0.3623 0.079 Uiso 1 1 calc R U . . .
H10B H 0.9994 0.2513 0.2325 0.079 Uiso 1 1 calc R U . . .
H10C H 0.9682 0.3910 0.2944 0.079 Uiso 1 1 calc R U . . .
C7 C 0.6248(10) 0.5006(7) 0.3329(7) 0.0449(14) Uani 1 1 d . . . . .
H7A H 0.6792 0.5733 0.3313 0.054 Uiso 1 1 calc R U . . .
H7B H 0.6348 0.4448 0.4105 0.054 Uiso 1 1 calc R U . . .
C3 C 0.7997(10) -0.0606(8) 0.4684(6) 0.0475(15) Uani 1 1 d . . . . .
H3A H 0.9250 -0.0705 0.4720 0.057 Uiso 1 1 calc R U . . .
H3B H 0.7667 -0.1142 0.5393 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7395(10) 0.4826(7) 0.1322(6) 0.0455(15) Uani 1 1 d . . . . .
H9A H 0.8034 0.5468 0.1376 0.055 Uiso 1 1 calc R U . . .
H9B H 0.6149 0.5475 0.1120 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7865(10) -0.1275(7) 0.3644(6) 0.0445(14) Uani 1 1 d . . . . .
H4A H 0.8807 -0.2291 0.3658 0.053 Uiso 1 1 calc R U . . .
H4B H 0.6677 -0.1342 0.3696 0.053 Uiso 1 1 calc R U . . .
C8 C 0.8343(11) 0.3859(9) 0.0372(7) 0.0565(19) Uani 1 1 d . . . . .
H8A H 0.9632 0.3289 0.0515 0.068 Uiso 1 1 calc R U . . .
H8B H 0.8262 0.4485 -0.0374 0.068 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
W1 N1 2.388(5) . ?
W1 N2 2.392(5) . ?
W1 Se1 2.3978(7) . ?
W1 Se3 2.4024(6) . ?
W1 Se4 2.4877(7) . ?
W1 Se2 2.4946(7) . ?
Se3 C6 1.984(7) . ?
Se1 C1 2.004(7) . ?
Se2 C3 1.945(7) . ?
Se4 C8 1.960(8) . ?
C5 N1 1.502(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C2 C1 1.477(11) . ?
C2 N1 1.493(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N1 C4 1.491(8) . ?
N2 C10 1.479(8) . ?
N2 C9 1.486(8) . ?
N2 C7 1.495(8) . ?
C6 C7 1.498(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 C4 1.505(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 C8 1.499(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
N1 W1 N2 113.08(17) . . ?
N1 W1 Se1 79.43(13) . . ?
N2 W1 Se1 162.48(12) . . ?
N1 W1 Se3 162.20(12) . . ?
N2 W1 Se3 79.94(11) . . ?
Se1 W1 Se3 90.87(2) . . ?
N1 W1 Se4 86.24(13) . . ?
N2 W1 Se4 78.84(13) . . ?
Se1 W1 Se4 90.27(3) . . ?
Se3 W1 Se4 108.89(3) . . ?
N1 W1 Se2 78.26(13) . . ?
N2 W1 Se2 86.41(13) . . ?
Se1 W1 Se2 108.80(3) . . ?
Se3 W1 Se2 91.02(3) . . ?
Se4 W1 Se2 152.43(3) . . ?
C6 Se3 W1 103.6(2) . . ?
C1 Se1 W1 103.1(2) . . ?
C3 Se2 W1 103.1(2) . . ?
C8 Se4 W1 102.5(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C2 N1 115.2(6) . . ?
C1 C2 H2A 108.5 . . ?
N1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
N1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C4 N1 C2 107.6(5) . . ?
C4 N1 C5 108.0(6) . . ?
C2 N1 C5 106.7(5) . . ?
C4 N1 W1 112.2(4) . . ?
C2 N1 W1 109.8(4) . . ?
C5 N1 W1 112.3(4) . . ?
C10 N2 C9 108.6(5) . . ?
C10 N2 C7 106.0(6) . . ?
C9 N2 C7 108.0(5) . . ?
C10 N2 W1 112.4(4) . . ?
C9 N2 W1 112.0(4) . . ?
C7 N2 W1 109.6(4) . . ?
C7 C6 Se3 109.8(4) . . ?
C7 C6 H6A 109.7 . . ?
Se3 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
Se3 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C2 C1 Se1 110.6(4) . . ?
C2 C1 H1A 109.5 . . ?
Se1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
Se1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C7 C6 114.3(6) . . ?
N2 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C4 C3 Se2 109.3(5) . . ?
C4 C3 H3A 109.8 . . ?
Se2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
Se2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N2 C9 C8 112.9(5) . . ?
N2 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
N2 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
N1 C4 C3 112.6(5) . . ?
N1 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C9 C8 Se4 108.0(4) . . ?
C9 C8 H8A 110.1 . . ?
Se4 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
Se4 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?

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
C1 C2 N1 C4 67.7(7) . . . . ?
C1 C2 N1 C5 -176.6(6) . . . . ?
C1 C2 N1 W1 -54.6(7) . . . . ?
N1 C2 C1 Se1 39.1(8) . . . . ?
C10 N2 C7 C6 -177.0(6) . . . . ?
C9 N2 C7 C6 66.8(7) . . . . ?
W1 N2 C7 C6 -55.5(6) . . . . ?
Se3 C6 C7 N2 44.8(7) . . . . ?
C10 N2 C9 C8 69.3(8) . . . . ?
C7 N2 C9 C8 -176.2(6) . . . . ?
W1 N2 C9 C8 -55.5(7) . . . . ?
C2 N1 C4 C3 -176.8(6) . . . . ?
C5 N1 C4 C3 68.3(7) . . . . ?
W1 N1 C4 C3 -56.0(6) . . . . ?
Se2 C3 C4 N1 51.2(7) . . . . ?
N2 C9 C8 Se4 54.9(7) . . . . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.214

_shelxl_version_number           2014-3



