# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 2246654'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;

_audit_creation_date             2023-01-04T11:52:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C8 H6 N2 Ni S6 Se2, C16 H36 N'
_chemical_formula_sum            'C24 H42 N3 Ni S6 Se2'
_chemical_formula_weight         781.59

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5113(2)
_cell_length_b                   13.2483(4)
_cell_length_c                   15.9417(4)
_cell_angle_alpha                78.770(3)
_cell_angle_beta                 79.406(2)
_cell_angle_gamma                73.437(3)
_cell_volume                     1674.19(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7141
_cell_measurement_theta_min      2.3180
_cell_measurement_theta_max      21.8290
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.147
_shelx_estimated_absorpt_T_max   0.742
_shelx_estimated_absorpt_T_min   0.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0847335000
_diffrn_orient_matrix_UB_12      -0.0243132000
_diffrn_orient_matrix_UB_13      -0.0124551000
_diffrn_orient_matrix_UB_21      -0.0157960000
_diffrn_orient_matrix_UB_22      -0.0509805000
_diffrn_orient_matrix_UB_23      0.0122371000
_diffrn_orient_matrix_UB_31      -0.0165389000
_diffrn_orient_matrix_UB_32      0.0016509000
_diffrn_orient_matrix_UB_33      -0.0423309000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_ambient_temperature      293(2)
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_number            30948
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         29.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_reflns_Friedel_coverage         0
_reflns_number_total             8134
_reflns_number_gt                4282
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  76.00   0.50    7.90    --  -12.60  22.00-135.00   70
  2  ω   -102.00  14.00   0.50    7.90    --  -12.60  22.00-135.00  232
  3  ω    -12.00  14.00   0.50    7.90    --    5.00  43.00 150.00   52
  4  ω    -24.00   2.00   0.50    7.90    --    5.00  29.00-120.00   52
  5  ω    -19.00   6.00   0.50    7.90    --    5.00  22.00-135.00   50
  6  ω    -45.00  77.00   0.50    7.90    --  -12.60  60.00  60.00  244
  7  ω    -40.00 -14.00   0.50    7.90    --  -12.60  29.00 120.00   52
  8  ω     27.00  53.00   0.50    7.90    --  -12.60  29.00 120.00   52
  9  ω   -102.00 -46.00   0.50    7.90    --  -12.60  29.00 120.00  112
 10  ω   -102.00  77.00   0.50    7.90    --  -12.60  60.00-150.00  358
 11  ω    -65.00  35.00   0.50    7.90    --  -12.60  60.00 120.00  200
;
#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1039P)²+1.2018P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8134
_refine_ls_number_parameters     387
_refine_ls_number_restraints     58
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2156
_refine_ls_wR_factor_gt          0.1832
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.083

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'

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
C1A C -0.0831(18) 0.6702(7) 0.7282(5) 0.0613(18) Uani 0.846(5) 1 d D . P A 1
C2A C -0.1582(18) 0.5976(7) 0.7814(6) 0.0724(17) Uani 0.846(5) 1 d D . P A 1
C3A C -0.2164(12) 0.7698(5) 0.8353(5) 0.0655(17) Uani 0.846(5) 1 d D . P A 1
C4A C -0.057(4) 0.8550(10) 0.7090(10) 0.078(2) Uani 0.846(5) 1 d D . P A 1
H41A H 0.0062 0.834 0.6558 0.117 Uiso 0.846(5) 1 calc R U P A 1
H42A H -0.1462 0.9165 0.6966 0.117 Uiso 0.846(5) 1 calc R U P A 1
H43A H 0.0136 0.8717 0.742 0.117 Uiso 0.846(5) 1 calc R U P A 1
C5A C 0.2609(8) 0.3488(6) 0.5041(5) 0.0670(17) Uani 0.846(5) 1 d D . P A 1
C6A C 0.1742(10) 0.2802(5) 0.5584(6) 0.078(2) Uani 0.846(5) 1 d D . P A 1
C7A C 0.3727(10) 0.2088(5) 0.4326(6) 0.078(2) Uani 0.846(5) 1 d D . P A 1
C8A C 0.4642(8) 0.3628(5) 0.3766(4) 0.0578(14) Uani 0.846(5) 1 d D . P A 1
H81A H 0.4451 0.4332 0.3902 0.087 Uiso 0.846(5) 1 calc R U P A 1
H82A H 0.5789 0.3261 0.3773 0.087 Uiso 0.846(5) 1 calc R U P A 1
H83A H 0.4351 0.3675 0.3203 0.087 Uiso 0.846(5) 1 calc R U P A 1
N1A N -0.1238(9) 0.7670(4) 0.7588(4) 0.0631(18) Uani 0.846(5) 1 d D . P A 1
N2A N 0.3699(10) 0.3084(5) 0.4362(5) 0.0842(19) Uani 0.846(5) 1 d D . P A 1
S1A S 0.0417(8) 0.6404(2) 0.6342(3) 0.0654(6) Uani 0.846(5) 1 d D . P A 1
S2A S -0.1256(4) 0.4714(2) 0.7579(2) 0.0833(7) Uani 0.846(5) 1 d D . P A 1
S3A S -0.2691(4) 0.6512(2) 0.87109(19) 0.0853(8) Uani 0.846(5) 1 d D . P A 1
S4A S 0.2307(3) 0.47544(17) 0.52651(16) 0.0703(6) Uani 0.846(5) 1 d D . P A 1
S5A S 0.0362(3) 0.31414(15) 0.63982(18) 0.0822(7) Uani 0.846(5) 1 d D . P A 1
S6A S 0.2407(4) 0.1573(2) 0.5166(2) 0.0980(8) Uani 0.846(5) 1 d D . P A 1
Ni1A Ni 0.0441(2) 0.47588(9) 0.63857(11) 0.0630(4) Uani 0.846(5) 1 d D . P A 1
Se1A Se -0.27500(18) 0.87726(18) 0.89980(9) 0.0977(5) Uani 0.846(5) 1 d D . P A
1
Se2A Se 0.4954(4) 0.1291(3) 0.3492(2) 0.1286(7) Uani 0.846(5) 1 d D . P A 1
C1B C -0.084(10) 0.664(3) 0.714(3) 0.0613(18) Uani 0.154(5) 1 d D . P A 2
C2B C -0.138(10) 0.580(3) 0.763(3) 0.0724(17) Uani 0.154(5) 1 d D . P A 2
C3B C -0.202(8) 0.734(3) 0.837(3) 0.0655(17) Uani 0.154(5) 1 d D . P A 2
C4B C -0.07(2) 0.847(5) 0.720(6) 0.078(2) Uani 0.154(5) 1 d D . P A 2
H41B H 0.006 0.8377 0.6691 0.117 Uiso 0.154(5) 1 calc R U P A 2
H42B H -0.1774 0.8924 0.7034 0.117 Uiso 0.154(5) 1 calc R U P A 2
H43B H -0.0356 0.8802 0.7578 0.117 Uiso 0.154(5) 1 calc R U P A 2
C5B C 0.307(5) 0.3761(19) 0.472(2) 0.0670(17) Uani 0.154(5) 1 d D . P A 2
C6B C 0.229(5) 0.300(2) 0.524(2) 0.078(2) Uani 0.154(5) 1 d D . P A 2
C7B C 0.419(6) 0.229(2) 0.403(2) 0.078(2) Uani 0.154(5) 1 d D . P A 2
C8B C 0.509(5) 0.380(3) 0.350(2) 0.0578(14) Uani 0.154(5) 1 d D . P A 2
H81B H 0.4803 0.4538 0.3557 0.087 Uiso 0.154(5) 1 calc R U P A 2
H82B H 0.6181 0.3462 0.3647 0.087 Uiso 0.154(5) 1 calc R U P A 2
H83B H 0.5073 0.3736 0.2907 0.087 Uiso 0.154(5) 1 calc R U P A 2
N1B N -0.097(6) 0.743(3) 0.764(2) 0.0631(18) Uani 0.154(5) 1 d D . P A 2
N2B N 0.402(5) 0.333(2) 0.401(2) 0.0842(19) Uani 0.154(5) 1 d D . P A 2
S1B S 0.055(5) 0.6516(15) 0.6214(19) 0.0654(6) Uani 0.154(5) 1 d D . P A 2
S2B S -0.078(2) 0.4555(13) 0.7332(11) 0.0833(7) Uani 0.154(5) 1 d D . P A 2
S3B S -0.243(3) 0.6121(14) 0.8606(12) 0.0853(8) Uani 0.154(5) 1 d D . P A 2
S4B S 0.2623(16) 0.5040(10) 0.5019(9) 0.0703(6) Uani 0.154(5) 1 d D . P A 2
S5B S 0.102(2) 0.3217(9) 0.6089(11) 0.0822(7) Uani 0.154(5) 1 d D . P A 2
S6B S 0.288(2) 0.1744(13) 0.4879(13) 0.0980(8) Uani 0.154(5) 1 d D . P A 2
Ni1B Ni 0.0890(11) 0.4843(6) 0.6166(6) 0.0630(4) Uani 0.154(5) 1 d D . P A 2
Se1B Se -0.2820(13) 0.8356(8) 0.9056(6) 0.0977(5) Uani 0.154(5) 1 d D . P A 2
Se2B Se 0.532(3) 0.1321(18) 0.3271(14) 0.1286(7) Uani 0.154(5) 1 d D . P A 2
C9 C 0.5424(7) 0.2672(5) 0.7116(3) 0.0738(15) Uani 1 1 d . . . B 2
H9A H 0.4409 0.2817 0.6868 0.089 Uiso 1 1 calc R U . B 2
H9B H 0.5823 0.331 0.6958 0.089 Uiso 1 1 calc R U . B 2
C10 C 0.6655(7) 0.1809(5) 0.6718(4) 0.0763(15) Uani 1 1 d . . . B 2
H10A H 0.6316 0.1152 0.6906 0.092 Uiso 1 1 calc R U . B 2
H10B H 0.7713 0.1707 0.6912 0.092 Uiso 1 1 calc R U . B 2
C11 C 0.6860(8) 0.2045(6) 0.5734(4) 0.0906(19) Uani 1 1 d . . . B 2
H11A H 0.5785 0.2194 0.5545 0.109 Uiso 1 1 calc R U . B 2
H11B H 0.7258 0.2681 0.5548 0.109 Uiso 1 1 calc R U . B 2
C12 C 0.7983(10) 0.1191(7) 0.5318(4) 0.109(2) Uani 1 1 d . . . B 2
H12A H 0.9062 0.1055 0.5484 0.164 Uiso 1 1 calc R U . B 2
H12B H 0.8045 0.139 0.4703 0.164 Uiso 1 1 calc R U . B 2
H12C H 0.759 0.0561 0.5489 0.164 Uiso 1 1 calc R U . B 2
C13 C 0.3590(7) 0.3405(5) 0.8402(4) 0.0826(16) Uani 1 1 d . . . B 2
H13A H 0.2613 0.3435 0.8157 0.099 Uiso 1 1 calc R U . B 2
H13B H 0.3339 0.3242 0.9024 0.099 Uiso 1 1 calc R U . B 2
C14 C 0.3916(9) 0.4485(6) 0.8188(5) 0.105(2) Uani 1 1 d . . . B 2
H14A H 0.4936 0.4464 0.8388 0.126 Uiso 1 1 calc R U . B 2
H14B H 0.4028 0.4708 0.7568 0.126 Uiso 1 1 calc R U . B 2
C15 C 0.2516(9) 0.5244(6) 0.8615(6) 0.109(2) Uani 1 1 d . . . B 2
H15A H 0.2465 0.5031 0.9235 0.13 Uiso 1 1 calc R U . B 2
H15B H 0.1497 0.52 0.8453 0.13 Uiso 1 1 calc R U . B 2
C16 C 0.2616(11) 0.6380(8) 0.8399(7) 0.147(4) Uani 1 1 d . . . B 2
H16A H 0.3614 0.6435 0.8564 0.22 Uiso 1 1 calc R U . B 2
H16B H 0.1677 0.6823 0.8706 0.22 Uiso 1 1 calc R U . B 2
H16C H 0.2619 0.6609 0.7789 0.22 Uiso 1 1 calc R U . B 2
C17 C 0.4472(7) 0.1457(5) 0.8401(4) 0.0772(15) Uani 1 1 d . . . B 2
H17A H 0.5431 0.0858 0.8329 0.093 Uiso 1 1 calc R U . B 2
H17B H 0.408 0.1425 0.9014 0.093 Uiso 1 1 calc R U . B 2
C18 C 0.3146(8) 0.1325(6) 0.7962(4) 0.0903(19) Uani 1 1 d . . . B 2
H18A H 0.3571 0.126 0.7362 0.108 Uiso 1 1 calc R U . B 2
H18B H 0.222 0.1953 0.7977 0.108 Uiso 1 1 calc R U . B 2
C19 C 0.2558(9) 0.0358(6) 0.8391(5) 0.103(2) Uani 1 1 d . . . B 2
H19A H 0.3486 -0.0268 0.8372 0.124 Uiso 1 1 calc R U . B 2
H19B H 0.2145 0.0423 0.8992 0.124 Uiso 1 1 calc R U . B 2
C20 C 0.1246(10) 0.0217(8) 0.7975(6) 0.132(3) Uani 1 1 d . . . B 2
H20A H 0.028 0.0799 0.8046 0.199 Uiso 1 1 calc R U . B 2
H20B H 0.0977 -0.044 0.8237 0.199 Uiso 1 1 calc R U . B 2
H20C H 0.1623 0.0199 0.7371 0.199 Uiso 1 1 calc R U . B 2
C21 C 0.6572(7) 0.2376(5) 0.8488(3) 0.0756(15) Uani 1 1 d . . . B 2
H21A H 0.7396 0.1742 0.8332 0.091 Uiso 1 1 calc R U . B 2
H21B H 0.7011 0.2981 0.8225 0.091 Uiso 1 1 calc R U . B 2
C22 C 0.6382(8) 0.2317(7) 0.9445(4) 0.104(2) Uani 1 1 d . . . B 2
H22A H 0.5744 0.181 0.9717 0.125 Uiso 1 1 calc R U . B 2
H22B H 0.5771 0.3009 0.96 0.125 Uiso 1 1 calc R U . B 2
C23 C 0.8034(11) 0.1984(8) 0.9782(5) 0.120(3) Uani 1 1 d . . . B 2
H23A H 0.7815 0.1928 1.0406 0.144 Uiso 1 1 calc R U . B 2
H23B H 0.8592 0.1274 0.9648 0.144 Uiso 1 1 calc R U . B 2
C24 C 0.9118(12) 0.2607(10) 0.9494(6) 0.160(4) Uani 1 1 d . . . B 2
H24A H 0.9523 0.2566 0.8895 0.24 Uiso 1 1 calc R U . B 2
H24B H 1.0029 0.2359 0.9823 0.24 Uiso 1 1 calc R U . B 2
H24C H 0.8562 0.3332 0.9563 0.24 Uiso 1 1 calc R U . B 2
N3 N 0.5016(5) 0.2477(3) 0.8083(3) 0.0640(11) Uani 1 1 d . . . B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1A C2A 1.373(8) . ?
C1A N1A 1.390(8) . ?
C1A S1A 1.712(6) . ?
C2A S2A 1.719(7) . ?
C2A S3A 1.720(7) . ?
C3A N1A 1.326(7) . ?
C3A S3A 1.720(7) . ?
C3A Se1A 1.819(7) . ?
C4A N1A 1.471(8) . ?
C4A H41A 0.96 . ?
C4A H42A 0.96 . ?
C4A H43A 0.96 . ?
C5A N2A 1.375(9) . ?
C5A C6A 1.401(9) . ?
C5A S4A 1.721(7) . ?
C6A S5A 1.623(10) . ?
C6A S6A 1.781(8) . ?
C7A N2A 1.324(8) . ?
C7A S6A 1.747(9) . ?
C7A Se2A 1.839(8) . ?
C8A N2A 1.360(9) . ?
C8A H81A 0.96 . ?
C8A H82A 0.96 . ?
C8A H83A 0.96 . ?
S1A Ni1A 2.161(3) . ?
S2A Ni1A 2.169(2) . ?
S4A Ni1A 2.161(2) . ?
S5A Ni1A 2.159(2) . ?
C1B C2B 1.380(17) . ?
C1B N1B 1.40(2) . ?
C1B S1B 1.717(17) . ?
C2B S3B 1.710(18) . ?
C2B S2B 1.713(17) . ?
C3B N1B 1.329(18) . ?
C3B S3B 1.706(18) . ?
C3B Se1B 1.804(16) . ?
C4B N1B 1.48(2) . ?
C4B H41B 0.96 . ?
C4B H42B 0.96 . ?
C4B H43B 0.96 . ?
C5B N2B 1.391(19) . ?
C5B C6B 1.417(19) . ?
C5B S4B 1.765(17) . ?
C6B S5B 1.580(18) . ?
C6B S6B 1.776(17) . ?
C7B N2B 1.346(18) . ?
C7B S6B 1.767(19) . ?
C7B Se2B 1.869(17) . ?
C8B N2B 1.312(19) . ?
C8B H81B 0.96 . ?
C8B H82B 0.96 . ?
C8B H83B 0.96 . ?
S1B Ni1B 2.166(14) . ?
S2B Ni1B 2.163(12) . ?
S4B Ni1B 2.152(11) . ?
S5B Ni1B 2.150(12) . ?
C9 C10 1.471(8) . ?
C9 N3 1.504(7) . ?
C9 H9A 0.97 . ?
C9 H9B 0.97 . ?
C10 C11 1.526(8) . ?
C10 H10A 0.97 . ?
C10 H10B 0.97 . ?
C11 C12 1.441(9) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.497(9) . ?
C13 N3 1.552(7) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.476(10) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.501(12) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C17 C18 1.498(8) . ?
C17 N3 1.517(7) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.502(9) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.470(9) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 C22 1.492(8) . ?
C21 N3 1.540(7) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 C23 1.514(10) . ?
C22 H22A 0.97 . ?
C22 H22B 0.97 . ?
C23 C24 1.369(11) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?

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
C2A C1A N1A 112.4(6) . . ?
C2A C1A S1A 121.6(5) . . ?
N1A C1A S1A 126.0(4) . . ?
C1A C2A S2A 121.2(6) . . ?
C1A C2A S3A 109.8(5) . . ?
S2A C2A S3A 128.9(4) . . ?
N1A C3A S3A 110.2(5) . . ?
N1A C3A Se1A 127.2(5) . . ?
S3A C3A Se1A 122.5(4) . . ?
N1A C4A H41A 109.5 . . ?
N1A C4A H42A 109.5 . . ?
H41A C4A H42A 109.5 . . ?
N1A C4A H43A 109.5 . . ?
H41A C4A H43A 109.5 . . ?
H42A C4A H43A 109.5 . . ?
N2A C5A C6A 116.7(7) . . ?
N2A C5A S4A 123.9(6) . . ?
C6A C5A S4A 119.3(6) . . ?
C5A C6A S5A 124.1(6) . . ?
C5A C6A S6A 106.4(7) . . ?
S5A C6A S6A 129.4(4) . . ?
N2A C7A S6A 112.7(6) . . ?
N2A C7A Se2A 126.0(7) . . ?
S6A C7A Se2A 121.3(4) . . ?
N2A C8A H81A 109.5 . . ?
N2A C8A H82A 109.5 . . ?
H81A C8A H82A 109.5 . . ?
N2A C8A H83A 109.5 . . ?
H81A C8A H83A 109.5 . . ?
H82A C8A H83A 109.5 . . ?
C3A N1A C1A 115.2(5) . . ?
C3A N1A C4A 124.9(7) . . ?
C1A N1A C4A 119.8(6) . . ?
C7A N2A C8A 121.8(7) . . ?
C7A N2A C5A 112.9(7) . . ?
C8A N2A C5A 125.2(6) . . ?
C1A S1A Ni1A 101.8(2) . . ?
C2A S2A Ni1A 101.6(2) . . ?
C3A S3A C2A 92.3(3) . . ?
C5A S4A Ni1A 100.8(3) . . ?
C6A S5A Ni1A 101.7(2) . . ?
C7A S6A C6A 91.2(4) . . ?
S5A Ni1A S4A 94.01(9) . . ?
S5A Ni1A S1A 177.3(2) . . ?
S4A Ni1A S1A 86.40(10) . . ?
S5A Ni1A S2A 86.05(10) . . ?
S4A Ni1A S2A 174.97(12) . . ?
S1A Ni1A S2A 93.77(10) . . ?
C2B C1B N1B 111(2) . . ?
C2B C1B S1B 122.5(18) . . ?
N1B C1B S1B 122(3) . . ?
C1B C2B S3B 110.8(13) . . ?
C1B C2B S2B 122.1(16) . . ?
S3B C2B S2B 126.3(18) . . ?
N1B C3B S3B 111.9(15) . . ?
N1B C3B Se1B 124.4(17) . . ?
S3B C3B Se1B 123.5(14) . . ?
N1B C4B H41B 109.5 . . ?
N1B C4B H42B 109.5 . . ?
H41B C4B H42B 109.5 . . ?
N1B C4B H43B 109.5 . . ?
H41B C4B H43B 109.5 . . ?
H42B C4B H43B 109.5 . . ?
N2B C5B C6B 109.1(16) . . ?
N2B C5B S4B 131.8(17) . . ?
C6B C5B S4B 118.9(14) . . ?
C5B C6B S5B 124.0(14) . . ?
C5B C6B S6B 114.0(15) . . ?
S5B C6B S6B 122.0(15) . . ?
N2B C7B S6B 113.7(15) . . ?
N2B C7B Se2B 133.4(19) . . ?
S6B C7B Se2B 112.5(14) . . ?
N2B C8B H81B 109.5 . . ?
N2B C8B H82B 109.5 . . ?
H81B C8B H82B 109.5 . . ?
N2B C8B H83B 109.5 . . ?
H81B C8B H83B 109.5 . . ?
H82B C8B H83B 109.5 . . ?
C3B N1B C1B 112.4(19) . . ?
C3B N1B C4B 121(3) . . ?
C1B N1B C4B 118(3) . . ?
C8B N2B C7B 120(2) . . ?
C8B N2B C5B 121(2) . . ?
C7B N2B C5B 115.3(19) . . ?
C1B S1B Ni1B 99.6(10) . . ?
C2B S2B Ni1B 99.9(9) . . ?
C3B S3B C2B 90.8(10) . . ?
C5B S4B Ni1B 99.4(9) . . ?
C6B S5B Ni1B 102.9(9) . . ?
C7B S6B C6B 87.1(11) . . ?
S5B Ni1B S4B 94.7(5) . . ?
S5B Ni1B S2B 82.7(6) . . ?
S4B Ni1B S2B 176.9(7) . . ?
S5B Ni1B S1B 175.2(14) . . ?
S4B Ni1B S1B 86.9(6) . . ?
S2B Ni1B S1B 95.9(6) . . ?
C10 C9 N3 116.4(5) . . ?
C10 C9 H9A 108.2 . . ?
N3 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
N3 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C9 C10 C11 112.1(5) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.9(6) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N3 115.9(5) . . ?
C14 C13 H13A 108.3 . . ?
N3 C13 H13A 108.3 . . ?
C14 C13 H13B 108.3 . . ?
N3 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C15 C14 C13 108.5(6) . . ?
C15 C14 H14A 110 . . ?
C13 C14 H14A 110 . . ?
C15 C14 H14B 110 . . ?
C13 C14 H14B 110 . . ?
H14A C14 H14B 108.4 . . ?
C14 C15 C16 114.2(7) . . ?
C14 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N3 115.6(5) . . ?
C18 C17 H17A 108.4 . . ?
N3 C17 H17A 108.4 . . ?
C18 C17 H17B 108.4 . . ?
N3 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 111.4(5) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
C20 C19 C18 112.4(6) . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N3 117.5(5) . . ?
C22 C21 H21A 107.9 . . ?
N3 C21 H21A 107.9 . . ?
C22 C21 H21B 107.9 . . ?
N3 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 C23 112.2(6) . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C23 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 118.9(8) . . ?
C24 C23 H23A 107.6 . . ?
C22 C23 H23A 107.6 . . ?
C24 C23 H23B 107.6 . . ?
C22 C23 H23B 107.6 . . ?
H23A C23 H23B 107 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 N3 C17 112.3(4) . . ?
C9 N3 C21 108.8(4) . . ?
C17 N3 C21 107.7(4) . . ?
C9 N3 C13 110.7(4) . . ?
C17 N3 C13 107.5(4) . . ?
C21 N3 C13 109.8(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
N1A C1A C2A S2A -179.4(10) . . . . ?
S1A C1A C2A S2A 2.0(19) . . . . ?
N1A C1A C2A S3A -3.1(15) . . . . ?
S1A C1A C2A S3A 178.3(10) . . . . ?
N2A C5A C6A S5A -177.9(5) . . . . ?
S4A C5A C6A S5A 3.7(9) . . . . ?
N2A C5A C6A S6A -0.2(8) . . . . ?
S4A C5A C6A S6A -178.6(4) . . . . ?
S3A C3A N1A C1A -3.7(11) . . . . ?
Se1A C3A N1A C1A 173.1(9) . . . . ?
S3A C3A N1A C4A 179.9(16) . . . . ?
Se1A C3A N1A C4A -3.3(19) . . . . ?
C2A C1A N1A C3A 4.5(15) . . . . ?
S1A C1A N1A C3A -177.0(11) . . . . ?
C2A C1A N1A C4A -178.9(17) . . . . ?
S1A C1A N1A C4A 0(2) . . . . ?
S6A C7A N2A C8A 179.9(6) . . . . ?
Se2A C7A N2A C8A -1.3(11) . . . . ?
S6A C7A N2A C5A -1.4(9) . . . . ?
Se2A C7A N2A C5A 177.4(6) . . . . ?
C6A C5A N2A C7A 1.1(9) . . . . ?
S4A C5A N2A C7A 179.4(6) . . . . ?
C6A C5A N2A C8A 179.7(7) . . . . ?
S4A C5A N2A C8A -2.0(10) . . . . ?
C2A C1A S1A Ni1A -3.1(14) . . . . ?
N1A C1A S1A Ni1A 178.5(11) . . . . ?
C1A C2A S2A Ni1A 0.3(14) . . . . ?
S3A C2A S2A Ni1A -175.1(10) . . . . ?
N1A C3A S3A C2A 1.5(9) . . . . ?
Se1A C3A S3A C2A -175.5(8) . . . . ?
C1A C2A S3A C3A 1.0(12) . . . . ?
S2A C2A S3A C3A 176.9(12) . . . . ?
N2A C5A S4A Ni1A 179.4(5) . . . . ?
C6A C5A S4A Ni1A -2.3(6) . . . . ?
C5A C6A S5A Ni1A -2.7(7) . . . . ?
S6A C6A S5A Ni1A -179.9(5) . . . . ?
N2A C7A S6A C6A 1.1(6) . . . . ?
Se2A C7A S6A C6A -177.8(5) . . . . ?
C5A C6A S6A C7A -0.5(6) . . . . ?
S5A C6A S6A C7A 177.1(6) . . . . ?
N1B C1B C2B S3B 13(9) . . . . ?
S1B C1B C2B S3B 168(6) . . . . ?
N1B C1B C2B S2B -158(7) . . . . ?
S1B C1B C2B S2B -2(12) . . . . ?
N2B C5B C6B S5B -176(4) . . . . ?
S4B C5B C6B S5B -1(7) . . . . ?
N2B C5B C6B S6B 5(6) . . . . ?
S4B C5B C6B S6B -179(2) . . . . ?
S3B C3B N1B C1B 17(8) . . . . ?
Se1B C3B N1B C1B -167(6) . . . . ?
S3B C3B N1B C4B 166(9) . . . . ?
Se1B C3B N1B C4B -19(11) . . . . ?
C2B C1B N1B C3B -19(9) . . . . ?
S1B C1B N1B C3B -175(6) . . . . ?
C2B C1B N1B C4B -169(10) . . . . ?
S1B C1B N1B C4B 35(10) . . . . ?
S6B C7B N2B C8B 169(5) . . . . ?
Se2B C7B N2B C8B -19(9) . . . . ?
S6B C7B N2B C5B 10(6) . . . . ?
Se2B C7B N2B C5B -179(4) . . . . ?
C6B C5B N2B C8B -169(6) . . . . ?
S4B C5B N2B C8B 16(8) . . . . ?
C6B C5B N2B C7B -9(7) . . . . ?
S4B C5B N2B C7B 176(4) . . . . ?
C2B C1B S1B Ni1B 1(8) . . . . ?
N1B C1B S1B Ni1B 154(6) . . . . ?
C1B C2B S2B Ni1B 2(9) . . . . ?
S3B C2B S2B Ni1B -167(6) . . . . ?
N1B C3B S3B C2B -8(6) . . . . ?
Se1B C3B S3B C2B 176(6) . . . . ?
C1B C2B S3B C3B -3(7) . . . . ?
S2B C2B S3B C3B 167(7) . . . . ?
N2B C5B S4B Ni1B 175(5) . . . . ?
C6B C5B S4B Ni1B 0(4) . . . . ?
C5B C6B S5B Ni1B 1(5) . . . . ?
S6B C6B S5B Ni1B 179(3) . . . . ?
N2B C7B S6B C6B -5(5) . . . . ?
Se2B C7B S6B C6B -179(3) . . . . ?
C5B C6B S6B C7B 0(5) . . . . ?
S5B C6B S6B C7B -179(4) . . . . ?
N3 C9 C10 C11 174.7(5) . . . . ?
C9 C10 C11 C12 -176.5(6) . . . . ?
N3 C13 C14 C15 -174.1(6) . . . . ?
C13 C14 C15 C16 -175.5(7) . . . . ?
N3 C17 C18 C19 -173.4(6) . . . . ?
C17 C18 C19 C20 179.6(7) . . . . ?
N3 C21 C22 C23 167.7(6) . . . . ?
C21 C22 C23 C24 60.4(12) . . . . ?
C10 C9 N3 C17 -54.7(6) . . . . ?
C10 C9 N3 C21 64.5(6) . . . . ?
C10 C9 N3 C13 -174.7(5) . . . . ?
C18 C17 N3 C9 -50.3(6) . . . . ?
C18 C17 N3 C21 -170.1(5) . . . . ?
C18 C17 N3 C13 71.6(6) . . . . ?
C22 C21 N3 C9 172.4(6) . . . . ?
C22 C21 N3 C17 -65.6(7) . . . . ?
C22 C21 N3 C13 51.2(7) . . . . ?
C14 C13 N3 C9 -59.8(7) . . . . ?
C14 C13 N3 C17 177.3(5) . . . . ?
C14 C13 N3 C21 60.4(7) . . . . ?


# END of CIF
_chemical_name_systematic        '[Bu4N][Ni(Me-thiazSedt)2]'
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2246655'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-04-14 downloaded from the CCDC.
;

_audit_creation_date             2019-03-05T16:03:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C12 H16 N2.50 Ni S6 Se2'
_chemical_formula_moiety         'C8 H6 N2 Ni S6 Se2, 0.5(C8 H20 N)'
_chemical_formula_weight         604.26

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2371(11)
_cell_length_b                   11.5377(17)
_cell_length_c                   12.3255(16)
_cell_angle_alpha                65.007(5)
_cell_angle_beta                 87.675(5)
_cell_angle_gamma                70.068(5)
_cell_volume                     990.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2007
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      22.17
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             595

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.949

#------------------------------- Remark -------------------------------------#
# SADABS output:                                                             #
# Estimated minimum and maximum transmission:  0.4696  0.7454                #
# The ratio of these values is more reliable than their absolute values!     #
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.060701
_diffrn_orient_matrix_ub_12      0.077947
_diffrn_orient_matrix_ub_13      -0.079009
_diffrn_orient_matrix_ub_21      0.090586
_diffrn_orient_matrix_ub_22      0.040734
_diffrn_orient_matrix_ub_23      -0.003251
_diffrn_orient_matrix_ub_31      0.070963
_diffrn_orient_matrix_ub_32      -0.052436
_diffrn_orient_matrix_ub_33      -0.043357
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1592
_diffrn_reflns_number            14609
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.65
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_coverage         0
_reflns_number_total             4521
_reflns_number_gt                2054
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_solution    'SIR-2014 (Burla et al., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'direct - structure invariant direct methods'
_atom_sites_solution_secondary   'direct - structure invariant direct methods'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0626P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4521
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1803
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1186
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.467
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1801(10) 0.2678(9) 0.2210(7) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.1203(9) 0.3917(8) 0.2243(6) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.0262(9) 0.2707(9) 0.3994(7) 0.047(2) Uani 1 1 d . . . . .
C4 C -0.0386(9) 0.5113(8) 0.3426(6) 0.039(2) Uani 1 1 d . . . . .
H4A H -0.1231 0.4995 0.3983 0.058 Uiso 1 1 calc R U . . .
H4B H -0.0933 0.5894 0.2677 0.058 Uiso 1 1 calc R U . . .
H4C H 0.053 0.5251 0.3756 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4509(9) 0.4945(8) -0.2364(6) 0.0328(18) Uani 1 1 d . . . . .
C6 C 0.3896(9) 0.6215(8) -0.2384(6) 0.037(2) Uani 1 1 d . . . . .
C7 C 0.5143(10) 0.6725(9) -0.4170(7) 0.047(2) Uani 1 1 d . . . . .
C8 C 0.3705(9) 0.8617(7) -0.3615(6) 0.0380(19) Uani 1 1 d . . . . .
H8A H 0.4262 0.9092 -0.4263 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4011 0.8672 -0.2899 0.057 Uiso 1 1 calc R U . . .
H8C H 0.2466 0.9031 -0.3827 0.057 Uiso 1 1 calc R U . . .
C9A C -0.080(3) 0.8846(17) 0.0739(17) 0.074(7) Uani 0.5 1 d . . P A -1
H9A1 H -0.1204 0.8562 0.0198 0.089 Uiso 0.5 1 calc R U P A -1
H9A2 H 0.0087 0.8052 0.1346 0.089 Uiso 0.5 1 calc R U P A -1
C10A C -0.2324(14) 0.9435(14) 0.1344(10) 0.109(5) Uani 0.5 1 d . . P A -1
H10A H -0.2813 0.8749 0.179 0.163 Uiso 0.5 1 calc R U P A -1
H10B H -0.1912 0.9707 0.1883 0.163 Uiso 0.5 1 calc R U P A -1
H10C H -0.3199 1.0215 0.0738 0.163 Uiso 0.5 1 calc R U P A -1
C11A C 0.1427(19) 0.8748(15) 0.0843(16) 0.054(5) Uani 0.5 1 d . . P A -1
H11A H 0.2314 0.8421 0.0392 0.065 Uiso 0.5 1 calc R U P A -1
H11B H 0.0972 0.803 0.1292 0.065 Uiso 0.5 1 calc R U P A -1
C12A C 0.2268(11) 0.9131(9) 0.1773(7) 0.060(3) Uani 0.5 1 d . . P A -1
H12A H 0.3191 0.8331 0.2321 0.09 Uiso 0.5 1 calc R U P A -1
H12B H 0.2723 0.9837 0.1322 0.09 Uiso 0.5 1 calc R U P A -1
H12C H 0.1385 0.9447 0.2219 0.09 Uiso 0.5 1 calc R U P A -1
C9B C -0.143(2) 1.0584(19) 0.0628(16) 0.070(6) Uani 0.5 1 d . . P A -2
H9B1 H -0.2296 1.1417 0.0043 0.084 Uiso 0.5 1 calc R U P A -2
H9B2 H -0.0958 1.0803 0.1195 0.084 Uiso 0.5 1 calc R U P A -2
C10B C -0.2324(14) 0.9435(14) 0.1344(10) 0.109(5) Uani 0.5 1 d . . P A -2
H10D H -0.3241 0.9789 0.1751 0.163 Uiso 0.5 1 calc R U P A -2
H10E H -0.2792 0.9228 0.0776 0.163 Uiso 0.5 1 calc R U P A -2
H10F H -0.146 0.8616 0.1924 0.163 Uiso 0.5 1 calc R U P A -2
C11B C 0.064(2) 1.0354(18) 0.0932(15) 0.060(5) Uani 0.5 1 d . . P A -2
H11C H -0.0282 1.0551 0.1414 0.072 Uiso 0.5 1 calc R U P A -2
H11D H 0.0942 1.1164 0.0521 0.072 Uiso 0.5 1 calc R U P A -2
C12B C 0.2268(11) 0.9131(9) 0.1773(7) 0.060(3) Uani 0.5 1 d . . P A -2
H12D H 0.2656 0.9364 0.2351 0.09 Uiso 0.5 1 calc R U P A -2
H12E H 0.1963 0.8333 0.2187 0.09 Uiso 0.5 1 calc R U P A -2
H12F H 0.3185 0.8945 0.1295 0.09 Uiso 0.5 1 calc R U P A -2
S1 S 0.2873(3) 0.2447(2) 0.10842(17) 0.0426(5) Uani 1 1 d . . . . .
S2 S 0.1461(3) 0.5346(2) 0.11116(16) 0.0391(5) Uani 1 1 d . . . . .
S3 S 0.1303(3) 0.1473(2) 0.34815(18) 0.0493(6) Uani 1 1 d . . . . .
S4 S 0.4225(3) 0.3573(2) -0.12047(17) 0.0432(5) Uani 1 1 d . . . . .
S5 S 0.2817(3) 0.6509(2) -0.12572(16) 0.0391(5) Uani 1 1 d . . . . .
S6 S 0.5549(3) 0.4971(2) -0.36225(18) 0.0488(6) Uani 1 1 d . . . . .
Ni Ni 0.28436(12) 0.44807(10) -0.00637(8) 0.0338(3) Uani 1 1 d . . . . .
Se1 Se -0.07341(12) 0.22663(11) 0.53785(8) 0.0620(3) Uani 1 1 d . . . . .
Se2 Se 0.58560(12) 0.76644(10) -0.55608(8) 0.0608(3) Uani 1 1 d . . . . .
N1 N 0.0310(8) 0.3940(7) 0.3223(5) 0.0405(17) Uani 1 1 d . . . . .
N2 N 0.4275(8) 0.7187(7) -0.3394(5) 0.0423(17) Uani 1 1 d . . . . .
N3 N 0 1 0 0.038(2) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.362(11) . ?
C1 S1 1.682(8) . ?
C1 S3 1.747(7) . ?
C2 N1 1.394(9) . ?
C2 S2 1.726(7) . ?
C3 N1 1.349(9) . ?
C3 S3 1.745(9) . ?
C3 Se1 1.812(8) . ?
C4 N1 1.403(9) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C5 C6 1.368(10) . ?
C5 S4 1.708(7) . ?
C5 S6 1.735(7) . ?
C6 N2 1.390(9) . ?
C6 S5 1.710(8) . ?
C7 N2 1.351(10) . ?
C7 S6 1.751(9) . ?
C7 Se2 1.800(8) . ?
C8 N2 1.456(9) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9A C10A 1.54(2) . ?
C9A N3 1.600(18) . ?
C9A H9A1 0.97 . ?
C9A H9A2 0.97 . ?
C10A H10A 0.96 . ?
C10A H10B 0.96 . ?
C10A H10C 0.96 . ?
C11A N3 1.490(14) . ?
C11A C12A 1.640(18) . ?
C11A H11A 0.97 . ?
C11A H11B 0.97 . ?
C12A H12A 0.96 . ?
C12A H12B 0.96 . ?
C12A H12C 0.96 . ?
C9B N3 1.505(17) . ?
C9B C10B 1.64(2) . ?
C9B H9B1 0.97 . ?
C9B H9B2 0.97 . ?
C10B H10D 0.96 . ?
C10B H10E 0.96 . ?
C10B H10F 0.96 . ?
C11B N3 1.536(15) . ?
C11B C12B 1.565(19) . ?
C11B H11C 0.97 . ?
C11B H11D 0.97 . ?
C12B H12D 0.96 . ?
C12B H12E 0.96 . ?
C12B H12F 0.96 . ?
S1 Ni 2.161(2) . ?
S2 Ni 2.169(2) . ?
S4 Ni 2.162(2) . ?
S5 Ni 2.168(2) . ?

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 C1 S1 121.9(6) . . ?
C2 C1 S3 109.6(6) . . ?
S1 C1 S3 128.5(5) . . ?
C1 C2 N1 114.6(7) . . ?
C1 C2 S2 121.7(6) . . ?
N1 C2 S2 123.6(6) . . ?
N1 C3 S3 110.8(6) . . ?
N1 C3 Se1 128.4(7) . . ?
S3 C3 Se1 120.8(5) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 S4 121.2(6) . . ?
C6 C5 S6 111.2(5) . . ?
S4 C5 S6 127.6(5) . . ?
C5 C6 N2 112.3(7) . . ?
C5 C6 S5 122.0(5) . . ?
N2 C6 S5 125.7(6) . . ?
N2 C7 S6 109.5(6) . . ?
N2 C7 Se2 128.5(6) . . ?
S6 C7 Se2 121.9(5) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10A C9A N3 108.8(11) . . ?
C10A C9A H9A1 109.9 . . ?
N3 C9A H9A1 109.9 . . ?
C10A C9A H9A2 109.9 . . ?
N3 C9A H9A2 109.9 . . ?
H9A1 C9A H9A2 108.3 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N3 C11A C12A 108.7(10) . . ?
N3 C11A H11A 110 . . ?
C12A C11A H11A 110 . . ?
N3 C11A H11B 110 . . ?
C12A C11A H11B 110 . . ?
H11A C11A H11B 108.3 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
N3 C9B C10B 108.2(12) . . ?
N3 C9B H9B1 110.1 . . ?
C10B C9B H9B1 110.1 . . ?
N3 C9B H9B2 110.1 . . ?
C10B C9B H9B2 110.1 . . ?
H9B1 C9B H9B2 108.4 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N3 C11B C12B 110.2(11) . . ?
N3 C11B H11C 109.6 . . ?
C12B C11B H11C 109.6 . . ?
N3 C11B H11D 109.6 . . ?
C12B C11B H11D 109.6 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C1 S1 Ni 102.1(3) . . ?
C2 S2 Ni 100.6(3) . . ?
C3 S3 C1 91.4(4) . . ?
C5 S4 Ni 101.9(3) . . ?
C6 S5 Ni 101.3(3) . . ?
C5 S6 C7 91.3(4) . . ?
S1 Ni S4 84.97(8) . . ?
S1 Ni S5 178.45(9) . . ?
S4 Ni S5 93.65(8) . . ?
S1 Ni S2 93.73(8) . . ?
S4 Ni S2 178.69(9) . . ?
S5 Ni S2 87.65(8) . . ?
C3 N1 C2 113.5(7) . . ?
C3 N1 C4 123.1(7) . . ?
C2 N1 C4 123.3(6) . . ?
C7 N2 C6 115.6(7) . . ?
C7 N2 C8 122.7(6) . . ?
C6 N2 C8 121.6(7) . . ?
C9B N3 C11B 66.5(9) . . ?
C11A N3 C9A 71.4(9) . . ?

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 N1 178.7(5) . . . . ?
S3 C1 C2 N1 -2.3(8) . . . . ?
S1 C1 C2 S2 1.5(9) . . . . ?
S3 C1 C2 S2 -179.4(4) . . . . ?
S4 C5 C6 N2 179.3(5) . . . . ?
S6 C5 C6 N2 -0.5(7) . . . . ?
S4 C5 C6 S5 0.1(9) . . . . ?
S6 C5 C6 S5 -179.7(4) . . . . ?
C2 C1 S1 Ni -1.5(7) . . . . ?
S3 C1 S1 Ni 179.7(5) . . . . ?
C1 C2 S2 Ni -0.6(6) . . . . ?
N1 C2 S2 Ni -177.5(5) . . . . ?
N1 C3 S3 C1 0.2(5) . . . . ?
Se1 C3 S3 C1 179.3(4) . . . . ?
C2 C1 S3 C3 1.1(6) . . . . ?
S1 C1 S3 C3 -179.9(6) . . . . ?
C6 C5 S4 Ni -0.3(6) . . . . ?
S6 C5 S4 Ni 179.5(4) . . . . ?
C5 C6 S5 Ni 0.2(6) . . . . ?
N2 C6 S5 Ni -178.9(5) . . . . ?
C6 C5 S6 C7 0.2(5) . . . . ?
S4 C5 S6 C7 -179.7(5) . . . . ?
N2 C7 S6 C5 0.2(5) . . . . ?
Se2 C7 S6 C5 179.7(5) . . . . ?
S3 C3 N1 C2 -1.6(7) . . . . ?
Se1 C3 N1 C2 179.5(5) . . . . ?
S3 C3 N1 C4 -178.2(5) . . . . ?
Se1 C3 N1 C4 2.9(10) . . . . ?
C1 C2 N1 C3 2.6(9) . . . . ?
S2 C2 N1 C3 179.7(5) . . . . ?
C1 C2 N1 C4 179.2(6) . . . . ?
S2 C2 N1 C4 -3.7(9) . . . . ?
S6 C7 N2 C6 -0.6(8) . . . . ?
Se2 C7 N2 C6 -180.0(5) . . . . ?
S6 C7 N2 C8 -178.2(5) . . . . ?
Se2 C7 N2 C8 2.4(10) . . . . ?
C5 C6 N2 C7 0.7(9) . . . . ?
S5 C6 N2 C7 179.9(5) . . . . ?
C5 C6 N2 C8 178.4(6) . . . . ?
S5 C6 N2 C8 -2.4(9) . . . . ?
C12A C11A N3 C9A -119.6(13) . . . . ?
C10B C9B N3 C11B -119.3(13) . . . . ?
C12B C11B N3 C9B 131.9(14) . . . . ?
C10A C9A N3 C11A 125.8(13) . . . . ?


# END of CIF
_chemical_name_systematic        '[Et4N] [Ni(Me-thiazSedt)2]2'
