# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1861760'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H28 Mn N6 O, 0.5(Se6 Sn2)'
_chemical_formula_sum            'C8 H28 Mn N6 O Se3 Sn'
_chemical_formula_weight         634.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   9.1189(5)
_cell_length_b                   12.3968(7)
_cell_length_c                   17.5152(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.010(2)
_cell_angle_gamma                90.00
_cell_volume                     1965.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22892
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1212
_exptl_absorpt_coefficient_mu    7.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5048
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22892
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3491
_reflns_number_gt                2973
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0176P)²+16.8871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3491
_refine_ls_number_parameters     181
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_restrained_S_all      1.209
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.03394(5) 0.57854(4) 0.58427(3) 0.02911(14) Uani 1 1 d . . .
Se1 Se 0.10164(10) 0.77174(7) 0.58260(5) 0.0458(2) Uani 1 1 d . . .
Se2 Se 0.20274(8) 0.46787(7) 0.50505(5) 0.0376(2) Uani 1 1 d . . .
Se3 Se 0.02783(10) 0.50466(7) 0.71403(4) 0.0439(2) Uani 1 1 d . . .
Mn1 Mn 0.47912(12) 0.36753(9) 0.19002(7) 0.0335(3) Uani 1 1 d . . .
N1 N 0.5560(9) 0.5228(6) 0.2526(4) 0.057(2) Uani 1 1 d D . .
H1A H 0.6551 0.5233 0.2633 0.069 Uiso 1 1 calc R . .
H1B H 0.5283 0.5806 0.2231 0.069 Uiso 1 1 calc R . .
N2 N 0.4346(11) 0.3342(7) 0.3129(4) 0.071(3) Uani 1 1 d D . .
H2C H 0.3356 0.3455 0.3110 0.085 Uiso 1 1 calc R . .
N3 N 0.2484(8) 0.4375(6) 0.1559(5) 0.055(2) Uani 1 1 d . . .
H3A H 0.1951 0.4339 0.1958 0.067 Uiso 1 1 calc R . .
H3B H 0.2550 0.5071 0.1420 0.067 Uiso 1 1 calc R . .
N4 N 0.3586(8) 0.2326(5) 0.1225(4) 0.0470(17) Uani 1 1 d . . .
H4A H 0.3945 0.2249 0.0772 0.056 Uiso 1 1 calc R . .
H4B H 0.3735 0.1704 0.1488 0.056 Uiso 1 1 calc R . .
N5 N 0.6991(8) 0.2820(6) 0.2009(4) 0.0496(18) Uani 1 1 d . . .
H5A H 0.7591 0.3092 0.2409 0.060 Uiso 1 1 calc R . .
H5B H 0.6863 0.2113 0.2094 0.060 Uiso 1 1 calc R . .
N6 N 0.5794(8) 0.4289(6) 0.0853(4) 0.0519(19) Uani 1 1 d . . .
H6A H 0.5398 0.3938 0.0427 0.062 Uiso 1 1 calc R . .
H6B H 0.5614 0.4999 0.0787 0.062 Uiso 1 1 calc R . .
O1 O 0.2204(10) 0.1647(9) 0.3754(9) 0.176(7) Uani 1 1 d D . .
H1E H 0.1694 0.1508 0.4096 0.265 Uiso 1 1 calc R . .
C1 C 0.4871(12) 0.5258(8) 0.3236(5) 0.069(3) Uani 1 1 d D . .
H1C H 0.3839 0.5453 0.3116 0.083 Uiso 1 1 calc R . .
H1D H 0.5348 0.5807 0.3573 0.083 Uiso 1 1 calc R . .
C2 C 0.4980(13) 0.4195(8) 0.3642(6) 0.075(3) Uani 1 1 d D . .
H2A H 0.6008 0.4032 0.3814 0.090 Uiso 1 1 calc R . .
H2B H 0.4456 0.4230 0.4092 0.090 Uiso 1 1 calc R . .
C3 C 0.4538(19) 0.2293(9) 0.3456(7) 0.124(6) Uani 1 1 d D . .
H3C H 0.5570 0.2207 0.3657 0.149 Uiso 1 1 calc R . .
H3D H 0.4318 0.1768 0.3047 0.149 Uiso 1 1 calc R . .
C4 C 0.3616(11) 0.2029(9) 0.4088(5) 0.072(3) Uani 1 1 d D . .
H4C H 0.4105 0.1481 0.4422 0.086 Uiso 1 1 calc R . .
H4D H 0.3495 0.2668 0.4393 0.086 Uiso 1 1 calc R . .
C5 C 0.1771(10) 0.3736(8) 0.0908(6) 0.057(2) Uani 1 1 d . . .
H5C H 0.2196 0.3917 0.0443 0.068 Uiso 1 1 calc R . .
H5D H 0.0722 0.3895 0.0824 0.068 Uiso 1 1 calc R . .
C6 C 0.2005(10) 0.2555(8) 0.1089(6) 0.060(3) Uani 1 1 d . . .
H6C H 0.1543 0.2369 0.1542 0.072 Uiso 1 1 calc R . .
H6D H 0.1552 0.2123 0.0662 0.072 Uiso 1 1 calc R . .
C7 C 0.7652(10) 0.2970(8) 0.1300(6) 0.060(3) Uani 1 1 d . . .
H7A H 0.7235 0.2450 0.0920 0.072 Uiso 1 1 calc R . .
H7B H 0.8707 0.2840 0.1399 0.072 Uiso 1 1 calc R . .
C8 C 0.7382(10) 0.4095(9) 0.0988(5) 0.056(2) Uani 1 1 d . . .
H8A H 0.7844 0.4617 0.1354 0.068 Uiso 1 1 calc R . .
H8B H 0.7810 0.4173 0.0511 0.068 Uiso 1 1 calc R . .


_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
Sn1 Se3 2.4574(9) . ?
Sn1 Se1 2.4744(9) . ?
Sn1 Se2 2.5715(9) 3_566 ?
Sn1 Se2 2.5881(9) . ?
Se2 Sn1 2.5715(9) 3_566 ?
Mn1 N4 2.255(7) . ?
Mn1 N5 2.256(7) . ?
Mn1 N2 2.276(8) . ?
Mn1 N6 2.278(7) . ?
Mn1 N1 2.282(7) . ?
Mn1 N3 2.287(7) . ?
N1 C1 1.461(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C3 1.424(9) . ?
N2 C2 1.460(11) . ?
N2 H2C 0.9100 . ?
N3 C5 1.473(12) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C6 1.460(11) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
N5 C7 1.456(12) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C8 1.458(11) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
O1 C4 1.429(8) . ?
O1 H1E 0.8200 . ?
C1 C2 1.496(9) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.506(9) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.508(13) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.507(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 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
Se3 Sn1 Se1 113.93(3) . . ?
Se3 Sn1 Se2 111.54(3) . 3_566 ?
Se1 Sn1 Se2 113.67(3) . 3_566 ?
Se3 Sn1 Se2 112.36(3) . . ?
Se1 Sn1 Se2 109.95(3) . . ?
Se2 Sn1 Se2 93.73(3) 3_566 . ?
Sn1 Se2 Sn1 86.27(3) 3_566 . ?
N4 Mn1 N5 93.9(3) . . ?
N4 Mn1 N2 103.3(3) . . ?
N5 Mn1 N2 95.4(3) . . ?
N4 Mn1 N6 92.5(3) . . ?
N5 Mn1 N6 77.6(3) . . ?
N2 Mn1 N6 163.2(3) . . ?
N4 Mn1 N1 168.1(3) . . ?
N5 Mn1 N1 97.9(3) . . ?
N2 Mn1 N1 77.2(3) . . ?
N6 Mn1 N1 88.5(3) . . ?
N4 Mn1 N3 76.7(3) . . ?
N5 Mn1 N3 168.6(3) . . ?
N2 Mn1 N3 93.0(3) . . ?
N6 Mn1 N3 96.3(3) . . ?
N1 Mn1 N3 91.4(3) . . ?
C1 N1 Mn1 106.9(6) . . ?
C1 N1 H1A 110.3 . . ?
Mn1 N1 H1A 110.3 . . ?
C1 N1 H1B 110.3 . . ?
Mn1 N1 H1B 110.3 . . ?
H1A N1 H1B 108.6 . . ?
C3 N2 C2 113.2(10) . . ?
C3 N2 Mn1 121.2(7) . . ?
C2 N2 Mn1 110.4(6) . . ?
C3 N2 H2C 103.2 . . ?
C2 N2 H2C 103.2 . . ?
Mn1 N2 H2C 103.2 . . ?
C5 N3 Mn1 107.7(5) . . ?
C5 N3 H3A 110.2 . . ?
Mn1 N3 H3A 110.2 . . ?
C5 N3 H3B 110.2 . . ?
Mn1 N3 H3B 110.2 . . ?
H3A N3 H3B 108.5 . . ?
C6 N4 Mn1 110.5(5) . . ?
C6 N4 H4A 109.5 . . ?
Mn1 N4 H4A 109.5 . . ?
C6 N4 H4B 109.5 . . ?
Mn1 N4 H4B 109.5 . . ?
H4A N4 H4B 108.1 . . ?
C7 N5 Mn1 108.9(5) . . ?
C7 N5 H5A 109.9 . . ?
Mn1 N5 H5A 109.9 . . ?
C7 N5 H5B 109.9 . . ?
Mn1 N5 H5B 109.9 . . ?
H5A N5 H5B 108.3 . . ?
C8 N6 Mn1 107.6(5) . . ?
C8 N6 H6A 110.2 . . ?
Mn1 N6 H6A 110.2 . . ?
C8 N6 H6B 110.2 . . ?
Mn1 N6 H6B 110.2 . . ?
H6A N6 H6B 108.5 . . ?
C4 O1 H1E 109.5 . . ?
N1 C1 C2 111.9(8) . . ?
N1 C1 H1C 109.2 . . ?
C2 C1 H1C 109.2 . . ?
N1 C1 H1D 109.2 . . ?
C2 C1 H1D 109.2 . . ?
H1C C1 H1D 107.9 . . ?
N2 C2 C1 110.2(8) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
N2 C3 C4 116.2(10) . . ?
N2 C3 H3C 108.2 . . ?
C4 C3 H3C 108.2 . . ?
N2 C3 H3D 108.2 . . ?
C4 C3 H3D 108.2 . . ?
H3C C3 H3D 107.4 . . ?
O1 C4 C3 109.1(11) . . ?
O1 C4 H4C 109.9 . . ?
C3 C4 H4C 109.9 . . ?
O1 C4 H4D 109.9 . . ?
C3 C4 H4D 109.9 . . ?
H4C C4 H4D 108.3 . . ?
N3 C5 C6 108.8(8) . . ?
N3 C5 H5C 109.9 . . ?
C6 C5 H5C 109.9 . . ?
N3 C5 H5D 109.9 . . ?
C6 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?
N4 C6 C5 109.5(7) . . ?
N4 C6 H6C 109.8 . . ?
C5 C6 H6C 109.8 . . ?
N4 C6 H6D 109.8 . . ?
C5 C6 H6D 109.8 . . ?
H6C C6 H6D 108.2 . . ?
N5 C7 C8 111.1(7) . . ?
N5 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N5 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N6 C8 C7 109.1(8) . . ?
N6 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
N6 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?

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
Se3 Sn1 Se2 Sn1 115.14(4) . . . 3_566 ?
Se1 Sn1 Se2 Sn1 -116.85(4) . . . 3_566 ?
Se2 Sn1 Se2 Sn1 0.0 3_566 . . 3_566 ?
N4 Mn1 N1 C1 74.6(16) . . . . ?
N5 Mn1 N1 C1 -113.0(6) . . . . ?
N2 Mn1 N1 C1 -19.2(6) . . . . ?
N6 Mn1 N1 C1 169.8(6) . . . . ?
N3 Mn1 N1 C1 73.5(6) . . . . ?
N4 Mn1 N2 C3 47.9(11) . . . . ?
N5 Mn1 N2 C3 -47.4(10) . . . . ?
N6 Mn1 N2 C3 -111.6(13) . . . . ?
N1 Mn1 N2 C3 -144.3(11) . . . . ?
N3 Mn1 N2 C3 125.0(10) . . . . ?
N4 Mn1 N2 C2 -176.3(7) . . . . ?
N5 Mn1 N2 C2 88.4(8) . . . . ?
N6 Mn1 N2 C2 24.2(16) . . . . ?
N1 Mn1 N2 C2 -8.5(7) . . . . ?
N3 Mn1 N2 C2 -99.3(8) . . . . ?
N4 Mn1 N3 C5 -19.2(6) . . . . ?
N5 Mn1 N3 C5 15.4(18) . . . . ?
N2 Mn1 N3 C5 -122.1(6) . . . . ?
N6 Mn1 N3 C5 71.9(6) . . . . ?
N1 Mn1 N3 C5 160.6(6) . . . . ?
N5 Mn1 N4 C6 175.3(6) . . . . ?
N2 Mn1 N4 C6 78.8(7) . . . . ?
N6 Mn1 N4 C6 -107.0(6) . . . . ?
N1 Mn1 N4 C6 -12.2(17) . . . . ?
N3 Mn1 N4 C6 -11.1(6) . . . . ?
N4 Mn1 N5 C7 81.0(6) . . . . ?
N2 Mn1 N5 C7 -175.3(6) . . . . ?
N6 Mn1 N5 C7 -10.8(6) . . . . ?
N1 Mn1 N5 C7 -97.5(6) . . . . ?
N3 Mn1 N5 C7 47.3(17) . . . . ?
N4 Mn1 N6 C8 -112.2(6) . . . . ?
N5 Mn1 N6 C8 -18.8(6) . . . . ?
N2 Mn1 N6 C8 47.8(14) . . . . ?
N1 Mn1 N6 C8 79.6(6) . . . . ?
N3 Mn1 N6 C8 170.9(6) . . . . ?
Mn1 N1 C1 C2 45.3(10) . . . . ?
C3 N2 C2 C1 174.4(10) . . . . ?
Mn1 N2 C2 C1 34.9(11) . . . . ?
N1 C1 C2 N2 -55.5(12) . . . . ?
C2 N2 C3 C4 72.0(15) . . . . ?
Mn1 N2 C3 C4 -153.4(9) . . . . ?
N2 C3 C4 O1 85.5(15) . . . . ?
Mn1 N3 C5 C6 46.3(9) . . . . ?
Mn1 N4 C6 C5 39.6(10) . . . . ?
N3 C5 C6 N4 -58.7(11) . . . . ?
Mn1 N5 C7 C8 38.9(9) . . . . ?
Mn1 N6 C8 C7 45.1(8) . . . . ?
N5 C7 C8 N6 -58.2(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.468
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.128
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1861762'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Mn N4 O2, (Mn Se4 Sn)'
_chemical_formula_sum            'C8 H24 Mn2 N4 O2 Se4 Sn'
_chemical_formula_weight         752.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   9.4497(5)
_cell_length_b                   17.6025(9)
_cell_length_c                   13.1121(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.617(2)
_cell_angle_gamma                90.00
_cell_volume                     2119.74(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    21280
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    9.216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3498
_exptl_absorpt_correction_T_max  0.5308
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21280
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.10
_reflns_number_total             1876
_reflns_number_gt                1655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+168.7635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00116(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1876
_refine_ls_number_parameters     97
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_restrained_S_all      1.399
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.00323(18) 0.00480(8) 0.37616(11) 0.0273(5) Uani 0.50 1 d P . .
Mn1 Mn 0.00323(18) 0.00480(8) 0.37616(11) 0.0273(5) Uani 0.50 1 d P . .
Se1 Se 0.0128(2) 0.11088(9) 0.50952(13) 0.0325(5) Uani 1 1 d . . .
Se2 Se 0.21065(18) 0.01143(10) 0.28204(13) 0.0335(5) Uani 1 1 d . . .
Mn2 Mn 0.5000 -0.2035(2) 0.2500 0.0374(9) Uani 1 2 d S . .
N1 N 0.6570(16) -0.1742(8) 0.1527(12) 0.039(3) Uani 1 1 d . . .
H1C H 0.7075 -0.1326 0.1822 0.047 Uiso 1 1 calc R . .
N2 N 0.3729(17) -0.1341(11) 0.1115(13) 0.055(5) Uani 1 1 d . . .
H2A H 0.3064 -0.1645 0.0707 0.066 Uiso 1 1 calc R . .
H2B H 0.3245 -0.0970 0.1362 0.066 Uiso 1 1 calc R . .
O1 O 0.6767(18) -0.2920(10) 0.3059(15) 0.078(5) Uani 1 1 d . . .
H1D H 0.7018 -0.3077 0.3664 0.117 Uiso 1 1 calc R . .
C1 C 0.806(2) -0.2663(11) 0.2707(17) 0.048(5) Uani 1 1 d . . .
H1A H 0.8737 -0.3083 0.2745 0.057 Uiso 1 1 calc R . .
H1B H 0.8548 -0.2263 0.3168 0.057 Uiso 1 1 calc R . .
C2 C 0.763(2) -0.2371(11) 0.1597(15) 0.046(5) Uani 1 1 d . . .
H2C H 0.8488 -0.2190 0.1383 0.055 Uiso 1 1 calc R . .
H2D H 0.7202 -0.2778 0.1128 0.055 Uiso 1 1 calc R . .
C3 C 0.584(2) -0.1542(12) 0.0464(16) 0.054(5) Uani 1 1 d D . .
H3A H 0.5460 -0.1996 0.0078 0.064 Uiso 1 1 calc R . .
H3B H 0.6535 -0.1311 0.0116 0.064 Uiso 1 1 calc R . .
C4 C 0.462(2) -0.0996(12) 0.0469(18) 0.060(6) Uani 1 1 d D . .
H4A H 0.5007 -0.0512 0.0761 0.072 Uiso 1 1 calc R . .
H4B H 0.4050 -0.0914 -0.0240 0.072 Uiso 1 1 calc R . .


_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
Sn1 Se2 2.535(2) 2 ?
Sn1 Se1 2.545(2) . ?
Sn1 Se2 2.553(2) . ?
Sn1 Se1 2.554(2) 5_556 ?
Sn1 Sn1 3.267(3) 5_556 ?
Sn1 Mn1 3.267(3) 5_556 ?
Sn1 Sn1 3.295(3) 2 ?
Se1 Mn1 2.554(2) 5_556 ?
Se1 Sn1 2.554(2) 5_556 ?
Se2 Mn1 2.535(2) 2 ?
Se2 Sn1 2.535(2) 2 ?
Mn2 N1 2.232(15) 2_655 ?
Mn2 N1 2.232(15) . ?
Mn2 O1 2.276(17) 2_655 ?
Mn2 O1 2.276(17) . ?
Mn2 N2 2.281(15) 2_655 ?
Mn2 N2 2.281(15) . ?
N1 C3 1.45(2) . ?
N1 C2 1.48(2) . ?
N1 H1C 0.9100 . ?
N2 C4 1.46(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
O1 C1 1.48(2) . ?
O1 H1D 0.8200 . ?
C1 C2 1.51(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.501(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 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
Se2 Sn1 Se1 114.89(8) 2 . ?
Se2 Sn1 Se2 99.05(7) 2 . ?
Se1 Sn1 Se2 113.04(8) . . ?
Se2 Sn1 Se1 111.77(8) 2 5_556 ?
Se1 Sn1 Se1 100.32(7) . 5_556 ?
Se2 Sn1 Se1 118.59(8) . 5_556 ?
Se2 Sn1 Sn1 128.16(9) 2 5_556 ?
Se1 Sn1 Sn1 50.28(5) . 5_556 ?
Se2 Sn1 Sn1 132.77(9) . 5_556 ?
Se1 Sn1 Sn1 50.04(5) 5_556 5_556 ?
Se2 Sn1 Mn1 128.16(9) 2 5_556 ?
Se1 Sn1 Mn1 50.28(5) . 5_556 ?
Se2 Sn1 Mn1 132.77(9) . 5_556 ?
Se1 Sn1 Mn1 50.04(5) 5_556 5_556 ?
Sn1 Sn1 Mn1 0.00(8) 5_556 5_556 ?
Se2 Sn1 Sn1 49.88(6) 2 2 ?
Se1 Sn1 Sn1 132.78(5) . 2 ?
Se2 Sn1 Sn1 49.41(5) . 2 ?
Se1 Sn1 Sn1 126.85(5) 5_556 2 ?
Sn1 Sn1 Sn1 176.38(8) 5_556 2 ?
Mn1 Sn1 Sn1 176.38(8) 5_556 2 ?
Sn1 Se1 Mn1 79.68(7) . 5_556 ?
Sn1 Se1 Sn1 79.68(7) . 5_556 ?
Mn1 Se1 Sn1 0.00(8) 5_556 5_556 ?
Mn1 Se2 Sn1 0.00(11) 2 2 ?
Mn1 Se2 Sn1 80.71(7) 2 . ?
Sn1 Se2 Sn1 80.71(7) 2 . ?
N1 Mn2 N1 153.3(8) 2_655 . ?
N1 Mn2 O1 78.8(5) 2_655 2_655 ?
N1 Mn2 O1 120.7(6) . 2_655 ?
N1 Mn2 O1 120.7(6) 2_655 . ?
N1 Mn2 O1 78.8(5) . . ?
O1 Mn2 O1 93.5(9) 2_655 . ?
N1 Mn2 N2 73.6(5) 2_655 2_655 ?
N1 Mn2 N2 92.0(5) . 2_655 ?
O1 Mn2 N2 146.3(6) 2_655 2_655 ?
O1 Mn2 N2 84.3(7) . 2_655 ?
N1 Mn2 N2 92.0(5) 2_655 . ?
N1 Mn2 N2 73.6(5) . . ?
O1 Mn2 N2 84.3(7) 2_655 . ?
O1 Mn2 N2 146.3(6) . . ?
N2 Mn2 N2 115.3(11) 2_655 . ?
C3 N1 C2 113.7(14) . . ?
C3 N1 Mn2 112.3(11) . . ?
C2 N1 Mn2 108.9(11) . . ?
C3 N1 H1C 107.2 . . ?
C2 N1 H1C 107.2 . . ?
Mn2 N1 H1C 107.2 . . ?
C4 N2 Mn2 114.6(11) . . ?
C4 N2 H2A 108.6 . . ?
Mn2 N2 H2A 108.6 . . ?
C4 N2 H2B 108.6 . . ?
Mn2 N2 H2B 108.6 . . ?
H2A N2 H2B 107.6 . . ?
C1 O1 Mn2 106.8(11) . . ?
C1 O1 H1D 109.5 . . ?
Mn2 O1 H1D 124.4 . . ?
O1 C1 C2 110.6(16) . . ?
O1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C1 109.8(14) . . ?
N1 C2 H2C 109.7 . . ?
C1 C2 H2C 109.7 . . ?
N1 C2 H2D 109.7 . . ?
C1 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?
N1 C3 C4 110.0(15) . . ?
N1 C3 H3A 109.7 . . ?
C4 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
N2 C4 C3 106.6(16) . . ?
N2 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
N2 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.607
_refine_diff_density_min         -2.161
_refine_diff_density_rms         0.251
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1861763'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H26 Mn N6, (Mn Se4 Sn)'
_chemical_formula_sum            'C8 H26 Mn2 N6 Se4 Sn'
_chemical_formula_weight         750.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.0169(6)
_cell_length_b                   17.7404(12)
_cell_length_c                   12.9543(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2072.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6761
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    9.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1911
_exptl_absorpt_correction_T_max  0.4556
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6761
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.08
_reflns_number_total             1847
_reflns_number_gt                1727
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+10.9891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00103(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         1847
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0554
_refine_ls_wR_factor_gt          0.0543
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.97103(6) 0.51493(3) 0.12343(4) 0.02759(16) Uani 0.50 1 d P . .
Mn1 Mn 0.97103(6) 0.51493(3) 0.12343(4) 0.02759(16) Uani 0.50 1 d P . .
Mn2 Mn 1.0000 0.82303(8) 0.2500 0.0363(4) Uani 1 2 d S . .
Se1 Se 0.78834(7) 0.52917(4) 0.27328(5) 0.0387(2) Uani 1 1 d . . .
Se2 Se 0.94875(8) 0.60835(3) -0.02404(5) 0.03490(19) Uani 1 1 d . . .
C1 C 0.9656(10) 0.9050(4) 0.0391(6) 0.059(2) Uani 1 1 d . . .
H1A H 1.0181 0.9088 -0.0260 0.071 Uiso 1 1 calc R . .
H1B H 0.9045 0.9497 0.0467 0.071 Uiso 1 1 calc R . .
C2 C 0.8681(8) 0.8360(5) 0.0381(6) 0.051(2) Uani 1 1 d . . .
H2A H 0.7884 0.8427 -0.0114 0.061 Uiso 1 1 calc R . .
H2B H 0.9257 0.7923 0.0175 0.061 Uiso 1 1 calc R . .
C3 C 0.7226(8) 0.7542(4) 0.1516(6) 0.0441(18) Uani 1 1 d . . .
H3A H 0.7759 0.7129 0.1196 0.053 Uiso 1 1 calc R . .
H3B H 0.6270 0.7591 0.1179 0.053 Uiso 1 1 calc R . .
C4 C 0.7013(8) 0.7387(4) 0.2645(7) 0.0491(19) Uani 1 1 d . . .
H4A H 0.6479 0.7801 0.2965 0.059 Uiso 1 1 calc R . .
H4B H 0.6436 0.6930 0.2737 0.059 Uiso 1 1 calc R . .
N1 N 1.0721(8) 0.9016(4) 0.1232(5) 0.0649(19) Uani 1 1 d . . .
H1C H 1.0844 0.9482 0.1495 0.078 Uiso 1 1 calc R . .
H1D H 1.1602 0.8862 0.0983 0.078 Uiso 1 1 calc R . .
N2 N 0.8072(6) 0.8243(3) 0.1400(4) 0.0326(12) Uani 1 1 d . . .
H2C H 0.7473 0.8639 0.1560 0.039 Uiso 1 1 calc R . .
N3 N 0.8456(7) 0.7302(4) 0.3125(6) 0.0603(19) Uani 1 1 d . . .
H3C H 0.8832 0.6845 0.2978 0.072 Uiso 1 1 calc R . .
H3D H 0.8372 0.7343 0.3815 0.072 Uiso 1 1 calc R . .


_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
Sn1 Se2 2.5369(8) . ?
Sn1 Se2 2.5458(8) 4_565 ?
Sn1 Se1 2.5584(9) . ?
Sn1 Se1 2.5617(9) 3_755 ?
Sn1 Sn1 3.2414(12) 4_565 ?
Sn1 Mn1 3.2414(12) 4_565 ?
Mn2 N1 2.251(6) 3_755 ?
Mn2 N1 2.251(6) . ?
Mn2 N2 2.248(5) 3_755 ?
Mn2 N2 2.248(5) . ?
Mn2 N3 2.304(7) . ?
Mn2 N3 2.304(7) 3_755 ?
Se1 Mn1 2.5617(9) 3_755 ?
Se1 Sn1 2.5617(9) 3_755 ?
Se2 Mn1 2.5458(8) 4_565 ?
Se2 Sn1 2.5458(8) 4_565 ?
C1 N1 1.453(10) . ?
C1 C2 1.507(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N2 1.446(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 N2 1.466(9) . ?
C3 C4 1.501(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N3 1.450(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N1 H1C 0.9000 . ?
N1 H1D 0.9000 . ?
N2 H2C 0.9100 . ?
N3 H3C 0.9000 . ?
N3 H3D 0.9000 . ?

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
Se2 Sn1 Se2 100.03(3) . 4_565 ?
Se2 Sn1 Se1 117.12(3) . . ?
Se2 Sn1 Se1 114.69(3) 4_565 . ?
Se2 Sn1 Se1 113.33(3) . 3_755 ?
Se2 Sn1 Se1 114.56(3) 4_565 3_755 ?
Se1 Sn1 Se1 98.01(3) . 3_755 ?
Se2 Sn1 Sn1 50.50(2) . 4_565 ?
Se2 Sn1 Sn1 50.25(2) 4_565 4_565 ?
Se1 Sn1 Sn1 139.88(2) . 4_565 ?
Se1 Sn1 Sn1 122.10(2) 3_755 4_565 ?
Se2 Sn1 Mn1 50.50(2) . 4_565 ?
Se2 Sn1 Mn1 50.25(2) 4_565 4_565 ?
Se1 Sn1 Mn1 139.88(2) . 4_565 ?
Se1 Sn1 Mn1 122.10(2) 3_755 4_565 ?
Sn1 Sn1 Mn1 0.00(2) 4_565 4_565 ?
N1 Mn2 N1 103.4(4) 3_755 . ?
N1 Mn2 N2 75.8(2) 3_755 3_755 ?
N1 Mn2 N2 103.5(2) . 3_755 ?
N1 Mn2 N2 103.5(2) 3_755 . ?
N1 Mn2 N2 75.8(2) . . ?
N2 Mn2 N2 178.8(3) 3_755 . ?
N1 Mn2 N3 90.7(3) 3_755 . ?
N1 Mn2 N3 150.9(2) . . ?
N2 Mn2 N3 104.6(2) 3_755 . ?
N2 Mn2 N3 76.3(2) . . ?
N1 Mn2 N3 150.9(2) 3_755 3_755 ?
N1 Mn2 N3 90.7(3) . 3_755 ?
N2 Mn2 N3 76.3(2) 3_755 3_755 ?
N2 Mn2 N3 104.6(2) . 3_755 ?
N3 Mn2 N3 88.7(4) . 3_755 ?
Sn1 Se1 Mn1 80.87(3) . 3_755 ?
Sn1 Se1 Sn1 80.87(3) . 3_755 ?
Mn1 Se1 Sn1 0.00(3) 3_755 3_755 ?
Sn1 Se2 Mn1 79.25(3) . 4_565 ?
Sn1 Se2 Sn1 79.25(3) . 4_565 ?
Mn1 Se2 Sn1 0.00(4) 4_565 4_565 ?
N1 C1 C2 111.0(6) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N2 C2 C1 109.3(6) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 C4 108.8(6) . . ?
N2 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C3 108.8(6) . . ?
N3 C4 H4A 109.9 . . ?
C3 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
C3 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C1 N1 Mn2 112.4(5) . . ?
C1 N1 H1C 109.1 . . ?
Mn2 N1 H1C 109.1 . . ?
C1 N1 H1D 109.1 . . ?
Mn2 N1 H1D 109.1 . . ?
H1C N1 H1D 107.8 . . ?
C2 N2 C3 114.4(5) . . ?
C2 N2 Mn2 106.6(4) . . ?
C3 N2 Mn2 109.2(4) . . ?
C2 N2 H2C 108.8 . . ?
C3 N2 H2C 108.8 . . ?
Mn2 N2 H2C 108.8 . . ?
C4 N3 Mn2 108.5(5) . . ?
C4 N3 H3C 110.0 . . ?
Mn2 N3 H3C 110.0 . . ?
C4 N3 H3D 110.0 . . ?
Mn2 N3 H3D 110.0 . . ?
H3C N3 H3D 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.081
####################################################################### 
# 
# 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 1861764'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H8 N2 Se4 Sn Zn2'
_chemical_formula_sum            'C2 H8 N2 Se4 Sn Zn2'
_chemical_formula_weight         625.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+1/4, x+3/4, z+3/4'
'y+1/4, -x+1/4, z+1/4'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+5/4'
'y+3/4, -x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-3/4'
'-y-1/4, x-1/4, -z-1/4'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z-1/4'
'-y+1/4, x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'

_cell_length_a                   7.8032(3)
_cell_length_b                   7.8032(3)
_cell_length_c                   31.528(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1919.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3661
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    11.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9979
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3661
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.25
_diffrn_reflns_theta_max         25.06
_reflns_number_total             850
_reflns_number_gt                576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0922P)²+21.3625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         850
_refine_ls_number_parameters     46
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.070
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.0000 0.2500 0.6250 0.0550(6) Uani 1 4 d S . .
Se1 Se 0.743(2) 0.289(5) 0.5774(5) 0.069(4) Uani 0.48(7) 1 d P A 1
Se1' Se 0.7447(18) 0.215(5) 0.5776(4) 0.071(4) Uani 0.52(7) 1 d P A 2
Zn1 Zn 0.5000 0.2500 0.62353(5) 0.0661(7) Uani 1 2 d S . .
N1 N 0.496(3) 0.073(2) 0.6703(4) 0.066(4) Uani 0.50 1 d PDU A .
H1A H 0.3947 0.0170 0.6701 0.079 Uiso 0.50 1 calc PR . .
H1B H 0.5796 -0.0047 0.6661 0.079 Uiso 0.50 1 calc PR . .
C1 C 0.520(3) 0.1558(9) 0.7107(4) 0.081(5) Uani 0.50 1 d PDU . .
H1C H 0.6381 0.1402 0.7195 0.098 Uiso 0.50 1 calc PR A .
H1D H 0.4477 0.0999 0.7316 0.098 Uiso 0.50 1 calc PR . .


_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
Sn1 Se1' 2.506(11) 10_677 ?
Sn1 Se1' 2.506(11) . ?
Sn1 Se1' 2.506(11) 4_755 ?
Sn1 Se1' 2.506(11) 15_646 ?
Sn1 Se1 2.525(14) 10_677 ?
Sn1 Se1 2.525(14) 4_755 ?
Sn1 Se1 2.525(14) . ?
Sn1 Se1 2.525(14) 15_646 ?
Se1 Zn1 2.406(16) . ?
Se1' Zn1 2.412(14) . ?
Zn1 N1 2.024(14) 4_655 ?
Zn1 N1 2.024(14) . ?
Zn1 Se1 2.406(16) 4_655 ?
Zn1 Se1' 2.412(14) 4_655 ?
N1 C1 1.442(9) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C1 1.503(10) 4_655 ?
C1 H1C 0.9700 . ?
C1 H1D 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
Se1' Sn1 Se1' 110.9(5) 10_677 . ?
Se1' Sn1 Se1' 110.9(5) 10_677 4_755 ?
Se1' Sn1 Se1' 106.7(9) . 4_755 ?
Se1' Sn1 Se1' 106.7(9) 10_677 15_646 ?
Se1' Sn1 Se1' 110.9(5) . 15_646 ?
Se1' Sn1 Se1' 110.9(5) 4_755 15_646 ?
Se1' Sn1 Se1 13.20(15) 10_677 10_677 ?
Se1' Sn1 Se1 122.49(14) . 10_677 ?
Se1' Sn1 Se1 99.89(14) 4_755 10_677 ?
Se1' Sn1 Se1 105.35(9) 15_646 10_677 ?
Se1' Sn1 Se1 122.49(14) 10_677 4_755 ?
Se1' Sn1 Se1 105.35(9) . 4_755 ?
Se1' Sn1 Se1 13.20(15) 4_755 4_755 ?
Se1' Sn1 Se1 99.89(13) 15_646 4_755 ?
Se1 Sn1 Se1 110.7(5) 10_677 4_755 ?
Se1' Sn1 Se1 99.89(13) 10_677 . ?
Se1' Sn1 Se1 13.20(15) . . ?
Se1' Sn1 Se1 105.35(9) 4_755 . ?
Se1' Sn1 Se1 122.49(14) 15_646 . ?
Se1 Sn1 Se1 110.7(5) 10_677 . ?
Se1 Sn1 Se1 107.1(11) 4_755 . ?
Se1' Sn1 Se1 105.35(9) 10_677 15_646 ?
Se1' Sn1 Se1 99.89(14) . 15_646 ?
Se1' Sn1 Se1 122.49(14) 4_755 15_646 ?
Se1' Sn1 Se1 13.20(15) 15_646 15_646 ?
Se1 Sn1 Se1 107.1(11) 10_677 15_646 ?
Se1 Sn1 Se1 110.7(5) 4_755 15_646 ?
Se1 Sn1 Se1 110.7(6) . 15_646 ?
Zn1 Se1 Sn1 104.6(4) . . ?
Zn1 Se1' Sn1 105.0(3) . . ?
N1 Zn1 N1 86.4(8) 4_655 . ?
N1 Zn1 Se1 122.7(9) 4_655 4_655 ?
N1 Zn1 Se1 109.9(9) . 4_655 ?
N1 Zn1 Se1 109.9(9) 4_655 . ?
N1 Zn1 Se1 122.7(9) . . ?
Se1 Zn1 Se1 105.7(5) 4_655 . ?
N1 Zn1 Se1' 111.9(10) 4_655 4_655 ?
N1 Zn1 Se1' 120.2(9) . 4_655 ?
Se1 Zn1 Se1' 13.79(16) 4_655 4_655 ?
Se1 Zn1 Se1' 104.22(10) . 4_655 ?
N1 Zn1 Se1' 120.2(9) 4_655 . ?
N1 Zn1 Se1' 111.9(10) . . ?
Se1 Zn1 Se1' 104.22(10) 4_655 . ?
Se1 Zn1 Se1' 13.79(16) . . ?
Se1' Zn1 Se1' 106.2(5) 4_655 . ?
C1 N1 Zn1 109.5(10) . . ?
C1 N1 H1A 109.8 . . ?
Zn1 N1 H1A 109.8 . . ?
C1 N1 H1B 109.8 . . ?
Zn1 N1 H1B 109.8 . . ?
H1A N1 H1B 108.2 . . ?
N1 C1 C1 114.4(10) . 4_655 ?
N1 C1 H1C 108.7 . . ?
C1 C1 H1C 108.7 4_655 . ?
N1 C1 H1D 108.7 . . ?
C1 C1 H1D 108.7 4_655 . ?
H1C C1 H1D 107.6 . . ?

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
Se1' Sn1 Se1 Zn1 -65.9(14) 10_677 . . . ?
Se1' Sn1 Se1 Zn1 81(3) . . . . ?
Se1' Sn1 Se1 Zn1 179.1(19) 4_755 . . . ?
Se1' Sn1 Se1 Zn1 51(3) 15_646 . . . ?
Se1 Sn1 Se1 Zn1 -74(2) 10_677 . . . ?
Se1 Sn1 Se1 Zn1 165.5(18) 4_755 . . . ?
Se1 Sn1 Se1 Zn1 44.8(16) 15_646 . . . ?
Se1' Sn1 Se1' Zn1 -46.0(16) 10_677 . . . ?
Se1' Sn1 Se1' Zn1 -166.8(18) 4_755 . . . ?
Se1' Sn1 Se1' Zn1 72(2) 15_646 . . . ?
Se1 Sn1 Se1' Zn1 -53(3) 10_677 . . . ?
Se1 Sn1 Se1' Zn1 179.5(19) 4_755 . . . ?
Se1 Sn1 Se1' Zn1 -81(3) . . . . ?
Se1 Sn1 Se1' Zn1 64.7(14) 15_646 . . . ?
Sn1 Se1 Zn1 N1 60.4(15) . . . 4_655 ?
Sn1 Se1 Zn1 N1 -38.4(17) . . . . ?
Sn1 Se1 Zn1 Se1 -165.3(19) . . . 4_655 ?
Sn1 Se1 Zn1 Se1' -179.5(19) . . . 4_655 ?
Sn1 Se1 Zn1 Se1' -80(2) . . . . ?
Sn1 Se1' Zn1 N1 38.6(17) . . . 4_655 ?
Sn1 Se1' Zn1 N1 -60.3(15) . . . . ?
Sn1 Se1' Zn1 Se1 -179(2) . . . 4_655 ?
Sn1 Se1' Zn1 Se1 83(2) . . . . ?
Sn1 Se1' Zn1 Se1' 166.8(19) . . . 4_655 ?
N1 Zn1 N1 C1 -7.3(12) 4_655 . . . ?
Se1 Zn1 N1 C1 -130.8(16) 4_655 . . . ?
Se1 Zn1 N1 C1 104.1(17) . . . . ?
Se1' Zn1 N1 C1 -120.6(16) 4_655 . . . ?
Se1' Zn1 N1 C1 113.8(16) . . . . ?
Zn1 N1 C1 C1 21(3) . . . 4_655 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.194
####################################################################### 
# 
# 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 1861761'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H30 N6 Ni O, C8 H26 N6 Ni, Se10 Sn4'
_chemical_formula_sum            'C18 H56 N12 Ni2 O Se10 Sn4'
_chemical_formula_weight         1838.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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                   12.3191(5)
_cell_length_b                   17.7104(6)
_cell_length_c                   22.6429(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.2783(16)
_cell_angle_gamma                90.00
_cell_volume                     4919.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    55026
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_exptl_absorpt_coefficient_mu    10.180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2897
_exptl_absorpt_correction_T_max  0.4065
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            55026
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         25.10
_reflns_number_total             8725
_reflns_number_gt                6137
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+151.7131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8725
_refine_ls_number_parameters     424
_refine_ls_number_restraints     659
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.022
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.30790(8) 0.75244(6) 0.00407(4) 0.0374(3) Uani 1 1 d . . .
Sn2 Sn 0.34806(7) 0.86433(5) 0.16098(4) 0.0316(2) Uani 1 1 d . . .
Sn3 Sn 0.30848(7) 0.63496(5) 0.15903(4) 0.0320(2) Uani 1 1 d . . .
Sn4 Sn 0.05203(7) 0.77027(5) 0.10873(4) 0.0303(2) Uani 1 1 d . . .
Ni1 Ni 0.23335(14) 0.98057(10) -0.19635(8) 0.0353(4) Uani 1 1 d . . .
Ni2 Ni 0.25132(14) 0.82431(10) 0.40531(8) 0.0317(4) Uani 1 1 d . . .
Se1 Se 0.35472(18) 0.74515(11) -0.09785(7) 0.0632(5) Uani 1 1 d . . .
Se2 Se 0.41268(14) 0.85931(10) 0.05798(7) 0.0513(4) Uani 1 1 d . . .
Se3 Se 0.10657(13) 0.78224(11) 0.00310(7) 0.0494(4) Uani 1 1 d . . .
Se4 Se 0.35826(14) 0.62789(9) 0.05289(8) 0.0493(4) Uani 1 1 d . . .
Se5 Se 0.42632(13) 0.97445(9) 0.21231(8) 0.0520(4) Uani 1 1 d . . .
Se6 Se 0.14376(11) 0.87858(8) 0.16711(7) 0.0397(4) Uani 1 1 d . . .
Se7 Se 0.40733(12) 0.74250(8) 0.21604(7) 0.0410(4) Uani 1 1 d . . .
Se8 Se 0.37088(13) 0.51634(8) 0.20492(8) 0.0464(4) Uani 1 1 d . . .
Se9 Se 0.10189(11) 0.64318(8) 0.15675(7) 0.0371(3) Uani 1 1 d . . .
Se10 Se -0.14573(11) 0.78291(9) 0.10417(7) 0.0431(4) Uani 1 1 d . . .
N1 N 0.2744(13) 0.7108(9) 0.3722(7) 0.066(2) Uani 1 1 d U . .
H1C H 0.3201 0.7144 0.3430 0.080 Uiso 1 1 calc R . .
N2 N 0.1074(12) 0.8162(9) 0.3486(7) 0.066(2) Uani 1 1 d U . .
H2A H 0.0506 0.8081 0.3701 0.079 Uiso 1 1 calc R . .
H2B H 0.0957 0.8598 0.3287 0.079 Uiso 1 1 calc R . .
N3 N 0.3340(12) 0.8690(9) 0.3371(7) 0.069(2) Uani 1 1 d U . .
H3A H 0.3113 0.8460 0.3028 0.083 Uiso 1 1 calc R . .
H3B H 0.3188 0.9186 0.3332 0.083 Uiso 1 1 calc R . .
N4 N 0.4053(12) 0.8450(9) 0.4549(7) 0.067(2) Uani 1 1 d U . .
H4C H 0.4318 0.8013 0.4718 0.081 Uiso 1 1 calc R . .
N5 N 0.2111(13) 0.9275(9) 0.4457(7) 0.068(2) Uani 1 1 d U . .
H5C H 0.1867 0.9595 0.4159 0.081 Uiso 1 1 calc R . .
N6 N 0.1764(13) 0.7793(9) 0.4803(7) 0.067(2) Uani 1 1 d U . .
H6A H 0.1157 0.7535 0.4678 0.081 Uiso 1 1 calc R . .
H6B H 0.2227 0.7475 0.5009 0.081 Uiso 1 1 calc R . .
N7 N 0.1617(17) 0.9331(12) -0.1244(8) 0.104(3) Uani 1 1 d DU . .
H7A H 0.0891 0.9298 -0.1329 0.125 Uiso 1 1 calc R . .
H7B H 0.1881 0.8863 -0.1171 0.125 Uiso 1 1 calc R . .
N8 N 0.3258(17) 1.0405(12) -0.1288(8) 0.102(3) Uani 1 1 d DU . .
H8A H 0.3970 1.0399 -0.1347 0.123 Uiso 1 1 calc R . .
H8B H 0.3034 1.0889 -0.1276 0.123 Uiso 1 1 calc R . .
N9 N 0.3552(16) 0.8954(11) -0.1987(8) 0.099(3) Uani 1 1 d DU . .
H9A H 0.4207 0.9169 -0.2018 0.119 Uiso 1 1 calc R . .
H9B H 0.3592 0.8683 -0.1650 0.119 Uiso 1 1 calc R . .
N10 N 0.1684(17) 0.9172(10) -0.2720(8) 0.098(2) Uani 1 1 d DU . .
H10C H 0.0952 0.9164 -0.2691 0.118 Uiso 1 1 calc R . .
N11 N 0.3027(17) 1.0452(10) -0.2660(8) 0.098(3) Uani 1 1 d DU . .
H11C H 0.3752 1.0495 -0.2543 0.118 Uiso 1 1 calc R . .
N12 N 0.1143(16) 1.0669(11) -0.2099(8) 0.100(3) Uani 1 1 d DU . .
H12A H 0.0472 1.0465 -0.2153 0.119 Uiso 1 1 calc R . .
H12B H 0.1170 1.0976 -0.1781 0.119 Uiso 1 1 calc R . .
O1 O 0.4207(14) 0.5958(9) 0.3405(6) 0.100(5) Uani 1 1 d . . .
H1D H 0.4358 0.5572 0.3229 0.150 Uiso 1 1 calc R . .
C1 C 0.3473(16) 0.5780(11) 0.3833(9) 0.067(3) Uani 1 1 d U . .
H1A H 0.3804 0.5423 0.4120 0.080 Uiso 1 1 calc R . .
H1B H 0.2811 0.5557 0.3643 0.080 Uiso 1 1 calc R . .
C2 C 0.3205(16) 0.6534(10) 0.4147(9) 0.066(2) Uani 1 1 d U . .
H2C H 0.2689 0.6434 0.4436 0.079 Uiso 1 1 calc R . .
H2D H 0.3866 0.6731 0.4358 0.079 Uiso 1 1 calc R . .
C3 C 0.1625(15) 0.6909(11) 0.3428(8) 0.065(2) Uani 1 1 d U . .
H3C H 0.1683 0.6476 0.3170 0.078 Uiso 1 1 calc R . .
H3D H 0.1147 0.6774 0.3729 0.078 Uiso 1 1 calc R . .
C4 C 0.1155(16) 0.7557(10) 0.3077(8) 0.063(3) Uani 1 1 d U . .
H4A H 0.1624 0.7698 0.2774 0.076 Uiso 1 1 calc R . .
H4B H 0.0442 0.7429 0.2887 0.076 Uiso 1 1 calc R . .
C5 C 0.4525(16) 0.8586(12) 0.3498(7) 0.077(3) Uani 1 1 d DU . .
H5A H 0.4913 0.8928 0.3256 0.093 Uiso 1 1 calc R . .
H5B H 0.4726 0.8073 0.3406 0.093 Uiso 1 1 calc R . .
C6 C 0.4820(16) 0.8745(12) 0.4137(7) 0.074(2) Uani 1 1 d DU . .
H6C H 0.5535 0.8533 0.4249 0.089 Uiso 1 1 calc R . .
H6D H 0.4876 0.9288 0.4190 0.089 Uiso 1 1 calc R . .
C7 C 0.3868(16) 0.9008(11) 0.5015(9) 0.070(2) Uani 1 1 d U . .
H7C H 0.4559 0.9220 0.5176 0.084 Uiso 1 1 calc R . .
H7D H 0.3531 0.8763 0.5335 0.084 Uiso 1 1 calc R . .
C8 C 0.3149(16) 0.9616(11) 0.4756(9) 0.070(2) Uani 1 1 d U . .
H8C H 0.3522 0.9899 0.4469 0.084 Uiso 1 1 calc R . .
H8D H 0.2972 0.9961 0.5066 0.084 Uiso 1 1 calc R . .
C9 C 0.1180(16) 0.9133(11) 0.4817(9) 0.066(2) Uani 1 1 d U . .
H9C H 0.0514 0.9050 0.4563 0.079 Uiso 1 1 calc R . .
H9D H 0.1072 0.9559 0.5075 0.079 Uiso 1 1 calc R . .
C10 C 0.1489(16) 0.8424(11) 0.5185(9) 0.067(2) Uani 1 1 d U . .
H10A H 0.2109 0.8535 0.5468 0.080 Uiso 1 1 calc R . .
H10B H 0.0884 0.8279 0.5406 0.080 Uiso 1 1 calc R . .
C11 C 0.1869(17) 0.9814(14) -0.0722(10) 0.101(3) Uani 1 1 d DU . .
H11A H 0.1747 0.9545 -0.0361 0.121 Uiso 1 1 calc R . .
H11B H 0.1422 1.0266 -0.0747 0.121 Uiso 1 1 calc R . .
C12 C 0.3068(17) 1.0012(15) -0.0735(9) 0.102(3) Uani 1 1 d DU . .
H12C H 0.3299 1.0332 -0.0399 0.123 Uiso 1 1 calc R . .
H12D H 0.3501 0.9553 -0.0702 0.123 Uiso 1 1 calc R . .
C13 C 0.3271(19) 0.8461(13) -0.2497(9) 0.093(3) Uani 1 1 d DU . .
H13A H 0.3596 0.7967 -0.2424 0.112 Uiso 1 1 calc R . .
H13B H 0.3549 0.8672 -0.2848 0.112 Uiso 1 1 calc R . .
C14 C 0.2044(19) 0.8390(11) -0.2591(11) 0.097(3) Uani 1 1 d DU . .
H14A H 0.1827 0.8057 -0.2922 0.116 Uiso 1 1 calc R . .
H14B H 0.1746 0.8199 -0.2238 0.116 Uiso 1 1 calc R . .
C15 C 0.1812(16) 0.9614(13) -0.3258(9) 0.097(3) Uani 1 1 d DU . .
H15A H 0.1271 1.0013 -0.3304 0.116 Uiso 1 1 calc R . .
H15B H 0.1730 0.9293 -0.3607 0.116 Uiso 1 1 calc R . .
C16 C 0.2951(16) 0.9943(13) -0.3174(9) 0.097(3) Uani 1 1 d DU . .
H16A H 0.3482 0.9540 -0.3110 0.117 Uiso 1 1 calc R . .
H16B H 0.3105 1.0219 -0.3527 0.117 Uiso 1 1 calc R . .
C17 C 0.2571(19) 1.1213(11) -0.2609(12) 0.096(3) Uani 1 1 d DU . .
H17A H 0.2752 1.1530 -0.2935 0.115 Uiso 1 1 calc R . .
H17B H 0.2849 1.1448 -0.2238 0.115 Uiso 1 1 calc R . .
C18 C 0.1378(19) 1.1097(14) -0.2628(9) 0.094(3) Uani 1 1 d DU . .
H18A H 0.1007 1.1580 -0.2635 0.112 Uiso 1 1 calc R . .
H18B H 0.1122 1.0820 -0.2983 0.112 Uiso 1 1 calc R . .


_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
Sn1 Se1 2.4332(18) . ?
Sn1 Se4 2.5192(19) . ?
Sn1 Se3 2.5339(19) . ?
Sn1 Se2 2.5393(18) . ?
Sn2 Se5 2.4244(17) . ?
Sn2 Se2 2.5343(19) . ?
Sn2 Se6 2.5459(16) . ?
Sn2 Se7 2.5643(17) . ?
Sn3 Se8 2.4366(17) . ?
Sn3 Se4 2.5374(19) . ?
Sn3 Se9 2.5449(16) . ?
Sn3 Se7 2.5472(18) . ?
Sn4 Se10 2.4392(16) . ?
Sn4 Se6 2.5356(16) . ?
Sn4 Se9 2.5499(17) . ?
Sn4 Se3 2.5520(18) . ?
Ni1 N7 2.10(2) . ?
Ni1 N8 2.11(2) . ?
Ni1 N12 2.121(19) . ?
Ni1 N9 2.132(19) . ?
Ni1 N10 2.140(19) . ?
Ni1 N11 2.18(2) . ?
Ni2 N3 2.082(16) . ?
Ni2 N2 2.096(14) . ?
Ni2 N5 2.123(16) . ?
Ni2 N4 2.145(15) . ?
Ni2 N6 2.159(16) . ?
Ni2 N1 2.173(16) . ?
N1 C2 1.48(2) . ?
N1 C3 1.52(2) . ?
N1 H1C 0.9100 . ?
N2 C4 1.43(2) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C5 1.47(2) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C7 1.48(2) . ?
N4 C6 1.48(2) . ?
N4 H4C 0.9100 . ?
N5 C9 1.49(2) . ?
N5 C8 1.52(2) . ?
N5 H5C 0.9100 . ?
N6 C10 1.47(2) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C11 1.470(9) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 C12 1.469(9) . ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
N9 C13 1.463(9) . ?
N9 H9A 0.9000 . ?
N9 H9B 0.9000 . ?
N10 C15 1.468(9) . ?
N10 C14 1.476(9) . ?
N10 H10C 0.9100 . ?
N11 C16 1.470(9) . ?
N11 C17 1.470(9) . ?
N11 H11C 0.9100 . ?
N12 C18 1.468(9) . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
O1 C1 1.42(2) . ?
O1 H1D 0.8200 . ?
C1 C2 1.56(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.48(2) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.487(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6C 0.9700 . ?
C6 H6D 0.9700 . ?
C7 C8 1.48(3) . ?
C7 H7C 0.9700 . ?
C7 H7D 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 C10 1.54(3) . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.521(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C13 C14 1.51(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.48(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 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
Se1 Sn1 Se4 107.42(7) . . ?
Se1 Sn1 Se3 108.67(7) . . ?
Se4 Sn1 Se3 112.80(7) . . ?
Se1 Sn1 Se2 109.94(7) . . ?
Se4 Sn1 Se2 110.37(7) . . ?
Se3 Sn1 Se2 107.63(7) . . ?
Se5 Sn2 Se2 108.94(7) . . ?
Se5 Sn2 Se6 104.22(6) . . ?
Se2 Sn2 Se6 116.71(6) . . ?
Se5 Sn2 Se7 111.15(6) . . ?
Se2 Sn2 Se7 108.57(6) . . ?
Se6 Sn2 Se7 107.20(6) . . ?
Se8 Sn3 Se4 105.49(6) . . ?
Se8 Sn3 Se9 109.49(6) . . ?
Se4 Sn3 Se9 108.18(6) . . ?
Se8 Sn3 Se7 108.13(6) . . ?
Se4 Sn3 Se7 111.78(6) . . ?
Se9 Sn3 Se7 113.45(6) . . ?
Se10 Sn4 Se6 110.37(6) . . ?
Se10 Sn4 Se9 107.43(6) . . ?
Se6 Sn4 Se9 111.54(6) . . ?
Se10 Sn4 Se3 107.50(6) . . ?
Se6 Sn4 Se3 106.42(6) . . ?
Se9 Sn4 Se3 113.52(6) . . ?
N7 Ni1 N8 82.9(7) . . ?
N7 Ni1 N12 93.8(8) . . ?
N8 Ni1 N12 93.6(8) . . ?
N7 Ni1 N9 94.8(8) . . ?
N8 Ni1 N9 92.3(8) . . ?
N12 Ni1 N9 170.1(7) . . ?
N7 Ni1 N10 105.0(7) . . ?
N8 Ni1 N10 169.1(8) . . ?
N12 Ni1 N10 93.4(7) . . ?
N9 Ni1 N10 79.7(7) . . ?
N7 Ni1 N11 172.0(7) . . ?
N8 Ni1 N11 92.2(7) . . ?
N12 Ni1 N11 80.2(7) . . ?
N9 Ni1 N11 91.7(7) . . ?
N10 Ni1 N11 80.8(7) . . ?
N3 Ni2 N2 90.9(6) . . ?
N3 Ni2 N5 98.1(6) . . ?
N2 Ni2 N5 96.0(6) . . ?
N3 Ni2 N4 81.6(6) . . ?
N2 Ni2 N4 171.8(6) . . ?
N5 Ni2 N4 81.8(6) . . ?
N3 Ni2 N6 175.8(6) . . ?
N2 Ni2 N6 93.3(6) . . ?
N5 Ni2 N6 81.1(6) . . ?
N4 Ni2 N6 94.2(6) . . ?
N3 Ni2 N1 90.5(6) . . ?
N2 Ni2 N1 81.7(6) . . ?
N5 Ni2 N1 171.2(6) . . ?
N4 Ni2 N1 101.6(6) . . ?
N6 Ni2 N1 90.5(6) . . ?
Sn2 Se2 Sn1 106.24(6) . . ?
Sn1 Se3 Sn4 108.45(6) . . ?
Sn1 Se4 Sn3 107.53(6) . . ?
Sn4 Se6 Sn2 106.97(6) . . ?
Sn3 Se7 Sn2 106.34(6) . . ?
Sn3 Se9 Sn4 105.09(6) . . ?
C2 N1 C3 113.9(15) . . ?
C2 N1 Ni2 117.8(11) . . ?
C3 N1 Ni2 103.0(11) . . ?
C2 N1 H1C 107.2 . . ?
C3 N1 H1C 107.2 . . ?
Ni2 N1 H1C 107.2 . . ?
C4 N2 Ni2 110.1(11) . . ?
C4 N2 H2A 109.6 . . ?
Ni2 N2 H2A 109.6 . . ?
C4 N2 H2B 109.6 . . ?
Ni2 N2 H2B 109.6 . . ?
H2A N2 H2B 108.2 . . ?
C5 N3 Ni2 110.6(12) . . ?
C5 N3 H3A 109.5 . . ?
Ni2 N3 H3A 109.5 . . ?
C5 N3 H3B 109.5 . . ?
Ni2 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
C7 N4 C6 111.2(15) . . ?
C7 N4 Ni2 107.5(11) . . ?
C6 N4 Ni2 108.3(11) . . ?
C7 N4 H4C 109.9 . . ?
C6 N4 H4C 109.9 . . ?
Ni2 N4 H4C 109.9 . . ?
C9 N5 C8 118.9(16) . . ?
C9 N5 Ni2 108.2(11) . . ?
C8 N5 Ni2 108.3(11) . . ?
C9 N5 H5C 107.0 . . ?
C8 N5 H5C 107.0 . . ?
Ni2 N5 H5C 107.0 . . ?
C10 N6 Ni2 108.7(12) . . ?
C10 N6 H6A 110.0 . . ?
Ni2 N6 H6A 110.0 . . ?
C10 N6 H6B 110.0 . . ?
Ni2 N6 H6B 110.0 . . ?
H6A N6 H6B 108.3 . . ?
C11 N7 Ni1 108.6(15) . . ?
C11 N7 H7A 110.0 . . ?
Ni1 N7 H7A 110.0 . . ?
C11 N7 H7B 110.0 . . ?
Ni1 N7 H7B 110.0 . . ?
H7A N7 H7B 108.4 . . ?
C12 N8 Ni1 105.2(15) . . ?
C12 N8 H8A 110.7 . . ?
Ni1 N8 H8A 110.7 . . ?
C12 N8 H8B 110.7 . . ?
Ni1 N8 H8B 110.7 . . ?
H8A N8 H8B 108.8 . . ?
C13 N9 Ni1 109.0(14) . . ?
C13 N9 H9A 109.9 . . ?
Ni1 N9 H9A 109.9 . . ?
C13 N9 H9B 109.9 . . ?
Ni1 N9 H9B 109.9 . . ?
H9A N9 H9B 108.3 . . ?
C15 N10 C14 128(2) . . ?
C15 N10 Ni1 108.9(14) . . ?
C14 N10 Ni1 104.5(14) . . ?
C15 N10 H10C 104.5 . . ?
C14 N10 H10C 104.5 . . ?
Ni1 N10 H10C 104.5 . . ?
C16 N11 C17 129(2) . . ?
C16 N11 Ni1 104.5(14) . . ?
C17 N11 Ni1 104.2(14) . . ?
C16 N11 H11C 105.8 . . ?
C17 N11 H11C 105.8 . . ?
Ni1 N11 H11C 105.8 . . ?
C18 N12 Ni1 107.7(14) . . ?
C18 N12 H12A 110.2 . . ?
Ni1 N12 H12A 110.2 . . ?
C18 N12 H12B 110.2 . . ?
Ni1 N12 H12B 110.2 . . ?
H12A N12 H12B 108.5 . . ?
C1 O1 H1D 109.5 . . ?
O1 C1 C2 107.1(16) . . ?
O1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N1 C2 C1 112.2(15) . . ?
N1 C2 H2C 109.2 . . ?
C1 C2 H2C 109.2 . . ?
N1 C2 H2D 109.2 . . ?
C1 C2 H2D 109.2 . . ?
H2C C2 H2D 107.9 . . ?
C4 C3 N1 110.4(15) . . ?
C4 C3 H3C 109.6 . . ?
N1 C3 H3C 109.6 . . ?
C4 C3 H3D 109.6 . . ?
N1 C3 H3D 109.6 . . ?
H3C C3 H3D 108.1 . . ?
N2 C4 C3 106.3(15) . . ?
N2 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
N2 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N3 C5 C6 108.3(16) . . ?
N3 C5 H5A 110.0 . . ?
C6 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C6 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
N4 C6 C5 115.7(16) . . ?
N4 C6 H6C 108.4 . . ?
C5 C6 H6C 108.4 . . ?
N4 C6 H6D 108.4 . . ?
C5 C6 H6D 108.4 . . ?
H6C C6 H6D 107.4 . . ?
N4 C7 C8 109.3(16) . . ?
N4 C7 H7C 109.8 . . ?
C8 C7 H7C 109.8 . . ?
N4 C7 H7D 109.8 . . ?
C8 C7 H7D 109.8 . . ?
H7C C7 H7D 108.3 . . ?
C7 C8 N5 109.7(16) . . ?
C7 C8 H8C 109.7 . . ?
N5 C8 H8C 109.7 . . ?
C7 C8 H8D 109.7 . . ?
N5 C8 H8D 109.7 . . ?
H8C C8 H8D 108.2 . . ?
N5 C9 C10 105.7(15) . . ?
N5 C9 H9C 110.6 . . ?
C10 C9 H9C 110.6 . . ?
N5 C9 H9D 110.6 . . ?
C10 C9 H9D 110.6 . . ?
H9C C9 H9D 108.7 . . ?
N6 C10 C9 111.2(16) . . ?
N6 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N6 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N7 C11 C12 104.6(18) . . ?
N7 C11 H11A 110.8 . . ?
C12 C11 H11A 110.8 . . ?
N7 C11 H11B 110.8 . . ?
C12 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
N8 C12 C11 110.9(19) . . ?
N8 C12 H12C 109.5 . . ?
C11 C12 H12C 109.5 . . ?
N8 C12 H12D 109.5 . . ?
C11 C12 H12D 109.5 . . ?
H12C C12 H12D 108.1 . . ?
N9 C13 C14 108.8(19) . . ?
N9 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N9 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N10 C14 C13 103.1(19) . . ?
N10 C14 H14A 111.1 . . ?
C13 C14 H14A 111.1 . . ?
N10 C14 H14B 111.1 . . ?
C13 C14 H14B 111.1 . . ?
H14A C14 H14B 109.1 . . ?
N10 C15 C16 105.6(18) . . ?
N10 C15 H15A 110.6 . . ?
C16 C15 H15A 110.6 . . ?
N10 C15 H15B 110.6 . . ?
C16 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
N11 C16 C15 109.0(18) . . ?
N11 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N11 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N11 C17 C18 104.8(19) . . ?
N11 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
N11 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N12 C18 C17 108.6(19) . . ?
N12 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
N12 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.246
