# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_NiMePPh4
_database_code_depnum_ccdc_archive 'CCDC 2008921'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;

_audit_creation_date             2017-12-22T09:53:18-00:00
_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            'C32 H26 N2 Ni P S8'
_chemical_formula_moiety         '	C24 H20 P, C8 H6 N2 Ni S8'
_chemical_formula_weight         784.71

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   18.180(3)
_cell_length_b                   6.9147(11)
_cell_length_c                   27.469(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.999(8)
_cell_angle_gamma                90
_cell_volume                     3448.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2307
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      20.72
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       stick
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612

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

_exptl_absorpt_coefficient_mu    1.12
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.956

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6552  0.7456                  #
# 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_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.004368
_diffrn_orient_matrix_ub_12      -0.13092
_diffrn_orient_matrix_ub_13      0.015345
_diffrn_orient_matrix_ub_21      0.010159
_diffrn_orient_matrix_ub_22      0.061431
_diffrn_orient_matrix_ub_23      0.032617
_diffrn_orient_matrix_ub_31      -0.05396
_diffrn_orient_matrix_ub_32      0.000968
_diffrn_orient_matrix_ub_33      0.005436
_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  0.0699
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_number            14792
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_max         27.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             3917
_reflns_number_gt                1964
_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-92 (Altomare et al., 1994)'
_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_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)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3917
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.059

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'

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
Ni1 Ni 1 0 1 0.0758(4) Uani 1 2 d S . P . .
P1 P 1 0.07228(19) 0.75 0.0339(3) Uani 1 2 d S T P . .
S3 S 0.79681(8) 0.1098(2) 0.88738(5) 0.0934(5) Uani 1 1 d . . . . .
S2 S 0.93162(8) -0.0974(2) 0.93771(4) 0.0832(5) Uani 1 1 d . . . . .
S1 S 0.93491(9) 0.2589(2) 1.00985(4) 0.0895(5) Uani 1 1 d . . . . .
S4 S 0.69459(9) 0.4504(3) 0.89137(6) 0.1034(6) Uani 1 1 d . . . . .
C11 C 0.92742(17) -0.0801(5) 0.77018(12) 0.0360(8) Uani 1 1 d . . . . .
N1 N 0.8115(3) 0.3662(7) 0.95328(15) 0.0833(13) Uani 1 1 d . . . . .
C5 C 0.96535(18) 0.2265(5) 0.70122(12) 0.0365(8) Uani 1 1 d . . . . .
C6 C 0.91544(19) 0.3703(6) 0.71216(13) 0.0453(9) Uani 1 1 d . . . . .
H6 H 0.9013 0.3851 0.744 0.054 Uiso 1 1 calc R U . . .
C10 C 0.9868(2) 0.2079(6) 0.65377(13) 0.0514(10) Uani 1 1 d . . . . .
H10 H 1.0202 0.1121 0.646 0.062 Uiso 1 1 calc R U . . .
C7 C 0.8870(2) 0.4906(6) 0.67608(15) 0.0523(10) Uani 1 1 d . . . . .
H7 H 0.8532 0.5858 0.6835 0.063 Uiso 1 1 calc R U . . .
C16 C 0.9437(2) -0.2143(5) 0.80704(13) 0.0463(9) Uani 1 1 d . . . . .
H16 H 0.9917 -0.2271 0.82 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8014(2) -0.1807(7) 0.76750(16) 0.0626(12) Uani 1 1 d . . . . .
H13 H 0.7536 -0.1718 0.7539 0.075 Uiso 1 1 calc R U . . .
C15 C 0.8883(2) -0.3282(6) 0.82428(14) 0.0558(11) Uani 1 1 d . . . . .
H15 H 0.899 -0.4169 0.8491 0.067 Uiso 1 1 calc R U . . .
C12 C 0.85546(19) -0.0649(6) 0.75043(14) 0.0469(10) Uani 1 1 d . . . . .
H12 H 0.8442 0.0238 0.7257 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8171(2) -0.3102(7) 0.80463(16) 0.0613(12) Uani 1 1 d . . . . .
H14 H 0.7798 -0.3857 0.8165 0.074 Uiso 1 1 calc R U . . .
C1 C 0.8683(3) 0.0849(8) 0.93150(16) 0.0772(15) Uani 1 1 d . . . . .
C8 C 0.9085(2) 0.4703(6) 0.62905(14) 0.0564(11) Uani 1 1 d . . . . .
H8 H 0.8887 0.5511 0.6047 0.068 Uiso 1 1 calc R U . . .
C9 C 0.9588(2) 0.3317(7) 0.61797(14) 0.0636(12) Uani 1 1 d . . . . .
H9 H 0.974 0.3209 0.5863 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8687(3) 0.2352(8) 0.96279(16) 0.0772(15) Uani 1 1 d . . . . .
C4 C 0.8002(3) 0.5317(8) 0.9838(2) 0.103(2) Uani 1 1 d . . . . .
H4A H 0.8445 0.6074 0.9865 0.154 Uiso 1 1 calc R U . . .
H4B H 0.7877 0.4891 1.0156 0.154 Uiso 1 1 calc R U . . .
H4C H 0.7607 0.609 0.9696 0.154 Uiso 1 1 calc R U . . .
C3 C 0.7673(3) 0.3226(8) 0.91286(18) 0.0822(15) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
Ni1 S2 2.1689(12) . ?
Ni1 S2 2.1689(12) 5_757 ?
Ni1 S1 2.1709(17) 5_757 ?
Ni1 S1 2.1709(17) . ?
P1 C11 1.799(3) . ?
P1 C11 1.799(3) 2_756 ?
P1 C5 1.800(3) . ?
P1 C5 1.800(3) 2_756 ?
S3 C3 1.727(6) . ?
S3 C1 1.739(5) . ?
S2 C1 1.709(6) . ?
S1 C2 1.727(5) . ?
S4 C3 1.671(6) . ?
C11 C12 1.394(5) . ?
C11 C16 1.394(5) . ?
N1 C3 1.370(6) . ?
N1 C2 1.393(7) . ?
N1 C4 1.440(6) . ?
C5 C10 1.386(5) . ?
C5 C6 1.389(5) . ?
C6 C7 1.374(5) . ?
C6 H6 0.93 . ?
C10 C9 1.381(5) . ?
C10 H10 0.93 . ?
C7 C8 1.376(5) . ?
C7 H7 0.93 . ?
C16 C15 1.381(5) . ?
C16 H16 0.93 . ?
C13 C12 1.369(5) . ?
C13 C14 1.376(6) . ?
C13 H13 0.93 . ?
C15 C14 1.381(6) . ?
C15 H15 0.93 . ?
C12 H12 0.93 . ?
C14 H14 0.93 . ?
C1 C2 1.348(7) . ?
C8 C9 1.370(6) . ?
C8 H8 0.93 . ?
C9 H9 0.93 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 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
S2 Ni1 S2 180 . 5_757 ?
S2 Ni1 S1 86.52(6) . 5_757 ?
S2 Ni1 S1 93.48(6) 5_757 5_757 ?
S2 Ni1 S1 93.48(6) . . ?
S2 Ni1 S1 86.52(6) 5_757 . ?
S1 Ni1 S1 180.00(7) 5_757 . ?
C11 P1 C11 108.3(2) . 2_756 ?
C11 P1 C5 110.03(15) . . ?
C11 P1 C5 110.57(15) 2_756 . ?
C11 P1 C5 110.57(15) . 2_756 ?
C11 P1 C5 110.03(15) 2_756 2_756 ?
C5 P1 C5 107.4(2) . 2_756 ?
C3 S3 C1 92.2(3) . . ?
C1 S2 Ni1 101.83(16) . . ?
C2 S1 Ni1 101.0(2) . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 P1 121.7(3) . . ?
C16 C11 P1 118.8(3) . . ?
C3 N1 C2 114.2(5) . . ?
C3 N1 C4 123.4(6) . . ?
C2 N1 C4 122.4(5) . . ?
C10 C5 C6 119.3(3) . . ?
C10 C5 P1 122.7(3) . . ?
C6 C5 P1 118.0(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C9 C10 C5 120.0(3) . . ?
C9 C10 H10 120 . . ?
C5 C10 H10 120 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120 . . ?
C8 C7 H7 120 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C12 C13 C14 120.6(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120 . . ?
C14 C15 H15 120 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C2 C1 S2 121.6(5) . . ?
C2 C1 S3 110.3(5) . . ?
S2 C1 S3 128.1(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120 . . ?
C10 C9 H9 120 . . ?
C1 C2 N1 113.7(5) . . ?
C1 C2 S1 122.1(5) . . ?
N1 C2 S1 124.2(4) . . ?
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 . . ?
N1 C3 S4 126.1(5) . . ?
N1 C3 S3 109.5(4) . . ?
S4 C3 S3 124.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 P1 C11 C12 -123.7(3) 2_756 . . . ?
C5 P1 C11 C12 -2.7(3) . . . . ?
C5 P1 C11 C12 115.7(3) 2_756 . . . ?
C11 P1 C11 C16 57.3(3) 2_756 . . . ?
C5 P1 C11 C16 178.3(3) . . . . ?
C5 P1 C11 C16 -63.3(3) 2_756 . . . ?
C11 P1 C5 C10 -112.1(3) . . . . ?
C11 P1 C5 C10 7.4(4) 2_756 . . . ?
C5 P1 C5 C10 127.5(4) 2_756 . . . ?
C11 P1 C5 C6 68.3(3) . . . . ?
C11 P1 C5 C6 -172.1(3) 2_756 . . . ?
C5 P1 C5 C6 -52.1(2) 2_756 . . . ?
C10 C5 C6 C7 1.0(5) . . . . ?
P1 C5 C6 C7 -179.5(3) . . . . ?
C6 C5 C10 C9 0.1(6) . . . . ?
P1 C5 C10 C9 -179.5(3) . . . . ?
C5 C6 C7 C8 -0.7(6) . . . . ?
C12 C11 C16 C15 -1.2(5) . . . . ?
P1 C11 C16 C15 177.8(3) . . . . ?
C11 C16 C15 C14 0.7(6) . . . . ?
C14 C13 C12 C11 1.1(6) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
P1 C11 C12 C13 -178.6(3) . . . . ?
C12 C13 C14 C15 -1.7(7) . . . . ?
C16 C15 C14 C13 0.8(6) . . . . ?
Ni1 S2 C1 C2 -2.3(4) . . . . ?
Ni1 S2 C1 S3 177.8(3) . . . . ?
C3 S3 C1 C2 -1.1(4) . . . . ?
C3 S3 C1 S2 178.8(3) . . . . ?
C6 C7 C8 C9 -0.7(6) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C5 C10 C9 C8 -1.4(7) . . . . ?
S2 C1 C2 N1 -177.7(3) . . . . ?
S3 C1 C2 N1 2.2(5) . . . . ?
S2 C1 C2 S1 2.4(6) . . . . ?
S3 C1 C2 S1 -177.7(2) . . . . ?
C3 N1 C2 C1 -2.5(6) . . . . ?
C4 N1 C2 C1 177.1(4) . . . . ?
C3 N1 C2 S1 177.4(3) . . . . ?
C4 N1 C2 S1 -3.0(6) . . . . ?
Ni1 S1 C2 C1 -1.0(4) . . . . ?
Ni1 S1 C2 N1 179.1(4) . . . . ?
C2 N1 C3 S4 -179.6(3) . . . . ?
C4 N1 C3 S4 0.8(7) . . . . ?
C2 N1 C3 S3 1.6(5) . . . . ?
C4 N1 C3 S3 -178.0(4) . . . . ?
C1 S3 C3 N1 -0.3(3) . . . . ?
C1 S3 C3 S4 -179.1(3) . . . . ?

_chemical_name_common            '[Ph4P][Ni(Me-thiazdt)2]'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_NiMePPh4_DCM
_database_code_depnum_ccdc_archive 'CCDC 2008922'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;

_audit_creation_date             2017-12-22T14:21:00-00:00
_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            'C33 H28 Cl2 N2 Ni P S8'
_chemical_formula_moiety         '	C24 H20 P, C8 H6 N2 Ni S8, C H2 Cl2'
_chemical_formula_weight         869.63
_chemical_absolute_configuration ;

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 c a'
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, -z'
'x, -y, z+1/2'
'x+1/2, y, -z+1/2'

_cell_length_a                   22.3714(18)
_cell_length_b                   6.8300(6)
_cell_length_c                   24.2552(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3706.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7393
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.15
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1780

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

_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.988

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5901  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
#------------------------------------------------------------------------------#

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

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.025117
_diffrn_orient_matrix_ub_12      -0.120094
_diffrn_orient_matrix_ub_13      -0.004415
_diffrn_orient_matrix_ub_21      0.035446
_diffrn_orient_matrix_ub_22      0.083597
_diffrn_orient_matrix_ub_23      -0.008763
_diffrn_orient_matrix_ub_31      0.010527
_diffrn_orient_matrix_ub_32      0.005054
_diffrn_orient_matrix_ub_33      0.040044
_diffrn_measurement_device_type  'D8 VENTURE 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  0.0798
_diffrn_reflns_av_unetI/netI     0.082
_diffrn_reflns_number            28970
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.099
_diffrn_reflns_theta_max         27.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_coverage         0.951
_reflns_number_total             7983
_reflns_number_gt                6101
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_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_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0664P)²+13.0218P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7983
_refine_ls_number_parameters     427
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.69(3)
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.106

#----------------------------------------------------------------------------#
#                   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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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 0.5150(5) -1.0107(14) 0.3473(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.5317(4) -1.1784(14) 0.3707(3) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.4299(5) -1.2208(15) 0.3785(4) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.4923(5) -1.4787(15) 0.4170(4) 0.034(2) Uani 1 1 d . . . . .
H4A H 0.4952 -1.4542 0.4567 0.051 Uiso 1 1 calc R U . . .
H4B H 0.5289 -1.5427 0.4042 0.051 Uiso 1 1 calc R U . . .
H4C H 0.4579 -1.5639 0.4096 0.051 Uiso 1 1 calc R U . . .
C5 C 0.7832(4) -0.9728(14) 0.3344(4) 0.023(2) Uani 1 1 d . . . . .
C6 C 0.7681(4) -0.8035(15) 0.3120(4) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.8694(4) -0.7781(14) 0.2983(4) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.8084(4) -0.5094(14) 0.2666(5) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.813 -0.4058 0.2942 0.051 Uiso 1 1 calc R U . . .
H8B H 0.7684 -0.5016 0.2502 0.051 Uiso 1 1 calc R U . . .
H8C H 0.8385 -0.4929 0.2376 0.051 Uiso 1 1 calc R U . . .
C9 C 0.6612(4) -0.4772(13) 0.0514(3) 0.023(2) Uani 1 1 d . . . . .
C10 C 0.6542(5) -0.4940(13) -0.0053(3) 0.0253(18) Uani 1 1 d . . . . .
H10 H 0.6291 -0.5931 -0.0201 0.03 Uiso 1 1 calc R U . . .
C11 C 0.6840(4) -0.3656(15) -0.0403(4) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.6783 -0.3755 -0.0791 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7214(4) -0.2244(13) -0.0194(4) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.742 -0.1382 -0.0436 0.033 Uiso 1 1 calc R U . . .
C13 C 0.7292(4) -0.2082(13) 0.0376(4) 0.028(2) Uani 1 1 d . . . . .
H13 H 0.7557 -0.1131 0.0523 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6981(4) -0.3310(13) 0.0721(4) 0.0231(19) Uani 1 1 d . . . . .
H14 H 0.7019 -0.3155 0.1109 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6738(4) -0.7831(12) 0.1352(3) 0.0189(18) Uani 1 1 d . . . . .
C16 C 0.6514(5) -0.9337(13) 0.1691(3) 0.0279(19) Uani 1 1 d . . . . .
H16 H 0.6095 -0.9544 0.1726 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6919(5) -1.0511(14) 0.1973(4) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.6778 -1.1539 0.2203 0.04 Uiso 1 1 calc R U . . .
C18 C 0.7530(6) -1.0186(16) 0.1919(4) 0.040(3) Uani 1 1 d . . . . .
H18 H 0.7802 -1.0985 0.2119 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7747(5) -0.8753(17) 0.1587(5) 0.040(3) Uani 1 1 d . . . . .
H19 H 0.8166 -0.8576 0.1552 0.047 Uiso 1 1 calc R U . . .
C20 C 0.7358(4) -0.7542(15) 0.1299(4) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.7509 -0.6531 0.1068 0.039 Uiso 1 1 calc R U . . .
C21 C 0.5814(4) -0.4787(12) 0.1443(4) 0.0215(18) Uani 1 1 d . . . . .
C22 C 0.5867(4) -0.4962(14) 0.2020(3) 0.0243(19) Uani 1 1 d . . . . .
H22 H 0.6123 -0.5918 0.2178 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5538(4) -0.3713(16) 0.2350(4) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.5564 -0.3844 0.2739 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5178(4) -0.2297(14) 0.2133(4) 0.029(2) Uani 1 1 d . . . . .
H24 H 0.4965 -0.1441 0.2371 0.035 Uiso 1 1 calc R U . . .
C25 C 0.5122(4) -0.2101(13) 0.1560(4) 0.028(2) Uani 1 1 d . . . . .
H25 H 0.4867 -0.1134 0.1405 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5445(4) -0.3340(13) 0.1227(4) 0.026(2) Uani 1 1 d . . . . .
H26 H 0.5416 -0.3204 0.0838 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5701(4) -0.7856(13) 0.0617(4) 0.0232(19) Uani 1 1 d . . . . .
C28 C 0.5093(4) -0.7711(14) 0.0689(4) 0.027(2) Uani 1 1 d . . . . .
H28 H 0.4935 -0.6821 0.0953 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4709(5) -0.8873(15) 0.0376(4) 0.031(2) Uani 1 1 d . . . . .
H29 H 0.4288 -0.8764 0.0422 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4942(4) -1.0185(14) -0.0002(4) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.4677 -1.0959 -0.0217 0.034 Uiso 1 1 calc R U . . .
C31 C 0.5549(5) -1.0394(13) -0.0075(4) 0.029(2) Uani 1 1 d . . . . .
H31 H 0.5702 -1.1307 -0.0335 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5940(4) -0.9231(13) 0.0243(3) 0.0229(19) Uani 1 1 d . . . . .
H32 H 0.6361 -0.9371 0.0205 0.028 Uiso 1 1 calc R U . . .
C33 C 0.8255(6) -1.3986(19) 0.4726(5) 0.054(3) Uani 1 1 d . . . . .
H33A H 0.8284 -1.5077 0.4994 0.065 Uiso 1 1 calc R U . . .
H33B H 0.7843 -1.3976 0.4576 0.065 Uiso 1 1 calc R U . . .
N1 N 0.4847(4) -1.2992(13) 0.3890(3) 0.0290(18) Uani 1 1 d . . . . .
N2 N 0.8157(4) -0.6913(13) 0.2916(4) 0.033(2) Uani 1 1 d . . . . .
P1 P 0.62189(10) -0.6328(3) 0.09871(9) 0.0176(4) Uani 1 1 d . . . . .
S1 S 0.60623(11) -1.2420(4) 0.37727(9) 0.0262(5) Uani 1 1 d . . . . .
S2 S 0.56523(11) -0.8434(4) 0.32244(11) 0.0288(5) Uani 1 1 d . . . . .
S3 S 0.43665(12) -0.9954(4) 0.34452(11) 0.0363(7) Uani 1 1 d . . . . .
S4 S 0.36344(12) -1.3171(5) 0.39484(13) 0.0462(8) Uani 1 1 d . . . . .
S5 S 0.69351(11) -0.7289(4) 0.30854(9) 0.0259(5) Uani 1 1 d . . . . .
S6 S 0.73275(11) -1.1387(4) 0.35907(11) 0.0297(5) Uani 1 1 d . . . . .
S7 S 0.86115(12) -1.0051(4) 0.33143(13) 0.0388(7) Uani 1 1 d . . . . .
S8 S 0.93669(12) -0.6923(4) 0.28044(13) 0.0436(7) Uani 1 1 d . . . . .
Ni1 Ni 0.64937(6) -0.98616(17) 0.34210(5) 0.0231(3) Uani 1 1 d . . . . .
Cl1 Cl 0.83927(15) -1.1750(5) 0.50699(16) 0.0604(9) Uani 1 1 d . . . . .
Cl2 Cl 0.87666(18) -1.4387(6) 0.41837(16) 0.0730(11) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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 1.332(13) . ?
C1 S2 1.712(10) . ?
C1 S3 1.758(11) . ?
C2 N1 1.408(12) . ?
C2 S1 1.730(10) . ?
C3 N1 1.361(13) . ?
C3 S4 1.674(11) . ?
C3 S3 1.753(11) . ?
C4 N1 1.413(14) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.322(14) . ?
C5 S6 1.707(10) . ?
C5 S7 1.760(10) . ?
C6 N2 1.402(13) . ?
C6 S5 1.747(10) . ?
C7 N2 1.349(13) . ?
C7 S8 1.673(10) . ?
C7 S7 1.756(10) . ?
C8 N2 1.393(13) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 C14 1.389(12) . ?
C9 C10 1.390(11) . ?
C9 P1 1.794(9) . ?
C10 C11 1.391(13) . ?
C10 H10 0.95 . ?
C11 C12 1.375(14) . ?
C11 H11 0.95 . ?
C12 C13 1.398(14) . ?
C12 H12 0.95 . ?
C13 C14 1.374(13) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C15 C20 1.406(13) . ?
C15 C16 1.410(13) . ?
C15 P1 1.784(9) . ?
C16 C17 1.390(13) . ?
C16 H16 0.95 . ?
C17 C18 1.392(16) . ?
C17 H17 0.95 . ?
C18 C19 1.357(17) . ?
C18 H18 0.95 . ?
C19 C20 1.390(14) . ?
C19 H19 0.95 . ?
C20 H20 0.95 . ?
C21 C26 1.389(12) . ?
C21 C22 1.409(12) . ?
C21 P1 1.775(9) . ?
C22 C23 1.382(13) . ?
C22 H22 0.95 . ?
C23 C24 1.363(14) . ?
C23 H23 0.95 . ?
C24 C25 1.404(14) . ?
C24 H24 0.95 . ?
C25 C26 1.375(13) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 C28 1.374(13) . ?
C27 C32 1.412(13) . ?
C27 P1 1.799(9) . ?
C28 C29 1.395(13) . ?
C28 H28 0.95 . ?
C29 C30 1.386(14) . ?
C29 H29 0.95 . ?
C30 C31 1.376(15) . ?
C30 H30 0.95 . ?
C31 C32 1.411(12) . ?
C31 H31 0.95 . ?
C32 H32 0.95 . ?
C33 Cl2 1.766(13) . ?
C33 Cl1 1.767(14) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
S1 Ni1 2.171(3) . ?
S2 Ni1 2.173(3) . ?
S5 Ni1 2.174(3) . ?
S6 Ni1 2.176(3) . ?

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 S2 122.7(8) . . ?
C2 C1 S3 110.3(8) . . ?
S2 C1 S3 127.0(6) . . ?
C1 C2 N1 115.4(9) . . ?
C1 C2 S1 121.7(8) . . ?
N1 C2 S1 122.9(7) . . ?
N1 C3 S4 127.0(8) . . ?
N1 C3 S3 110.8(7) . . ?
S4 C3 S3 122.2(6) . . ?
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 S6 123.8(8) . . ?
C6 C5 S7 110.2(7) . . ?
S6 C5 S7 125.9(6) . . ?
C5 C6 N2 115.4(9) . . ?
C5 C6 S5 121.2(7) . . ?
N2 C6 S5 123.4(8) . . ?
N2 C7 S8 128.0(8) . . ?
N2 C7 S7 110.5(7) . . ?
S8 C7 S7 121.5(6) . . ?
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 . . ?
C14 C9 C10 118.9(8) . . ?
C14 C9 P1 119.1(7) . . ?
C10 C9 P1 121.9(7) . . ?
C9 C10 C11 119.9(9) . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
C12 C11 C10 120.6(9) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.3(8) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 120.4(9) . . ?
C20 C15 P1 121.0(7) . . ?
C16 C15 P1 118.5(7) . . ?
C17 C16 C15 118.4(10) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C16 C17 C18 120.2(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.4(9) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 120.3(10) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 119.2(10) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 119.0(8) . . ?
C26 C21 P1 119.3(7) . . ?
C22 C21 P1 121.7(7) . . ?
C23 C22 C21 118.6(9) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C24 C23 C22 121.9(9) . . ?
C24 C23 H23 119 . . ?
C22 C23 H23 119 . . ?
C23 C24 C25 120.1(8) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 118.4(9) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C25 C26 C21 121.9(9) . . ?
C25 C26 H26 119 . . ?
C21 C26 H26 119 . . ?
C28 C27 C32 120.3(8) . . ?
C28 C27 P1 122.1(7) . . ?
C32 C27 P1 117.5(7) . . ?
C27 C28 C29 120.0(9) . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C30 C29 C28 119.7(9) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 121.6(9) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 118.9(9) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C31 C32 C27 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
Cl2 C33 Cl1 111.9(7) . . ?
Cl2 C33 H33A 109.2 . . ?
Cl1 C33 H33A 109.2 . . ?
Cl2 C33 H33B 109.2 . . ?
Cl1 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C3 N1 C2 112.6(8) . . ?
C3 N1 C4 122.6(9) . . ?
C2 N1 C4 124.8(9) . . ?
C7 N2 C8 123.4(9) . . ?
C7 N2 C6 113.2(9) . . ?
C8 N2 C6 123.4(9) . . ?
C21 P1 C15 111.4(4) . . ?
C21 P1 C9 107.3(4) . . ?
C15 P1 C9 109.8(4) . . ?
C21 P1 C27 109.0(4) . . ?
C15 P1 C27 109.4(4) . . ?
C9 P1 C27 109.9(4) . . ?
C2 S1 Ni1 101.0(3) . . ?
C1 S2 Ni1 101.0(4) . . ?
C3 S3 C1 90.9(5) . . ?
C6 S5 Ni1 100.4(3) . . ?
C5 S6 Ni1 100.5(4) . . ?
C7 S7 C5 90.7(5) . . ?
S1 Ni1 S2 93.58(11) . . ?
S1 Ni1 S5 178.79(11) . . ?
S2 Ni1 S5 87.05(10) . . ?
S1 Ni1 S6 85.49(10) . . ?
S2 Ni1 S6 177.50(12) . . ?
S5 Ni1 S6 93.92(11) . . ?

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
S2 C1 C2 N1 179.9(7) . . . . ?
S3 C1 C2 N1 -1.8(10) . . . . ?
S2 C1 C2 S1 -0.7(12) . . . . ?
S3 C1 C2 S1 177.6(5) . . . . ?
S6 C5 C6 N2 -177.0(6) . . . . ?
S7 C5 C6 N2 0.0(10) . . . . ?
S6 C5 C6 S5 3.0(12) . . . . ?
S7 C5 C6 S5 179.9(5) . . . . ?
C14 C9 C10 C11 0.1(14) . . . . ?
P1 C9 C10 C11 177.7(8) . . . . ?
C9 C10 C11 C12 1.5(15) . . . . ?
C10 C11 C12 C13 -0.8(15) . . . . ?
C11 C12 C13 C14 -1.5(14) . . . . ?
C12 C13 C14 C9 3.0(14) . . . . ?
C10 C9 C14 C13 -2.3(14) . . . . ?
P1 C9 C14 C13 180.0(7) . . . . ?
C20 C15 C16 C17 0.4(12) . . . . ?
P1 C15 C16 C17 179.7(7) . . . . ?
C15 C16 C17 C18 0.3(13) . . . . ?
C16 C17 C18 C19 -1.1(15) . . . . ?
C17 C18 C19 C20 1.2(16) . . . . ?
C18 C19 C20 C15 -0.5(16) . . . . ?
C16 C15 C20 C19 -0.3(14) . . . . ?
P1 C15 C20 C19 -179.6(8) . . . . ?
C26 C21 C22 C23 1.4(13) . . . . ?
P1 C21 C22 C23 -180.0(7) . . . . ?
C21 C22 C23 C24 -1.6(15) . . . . ?
C22 C23 C24 C25 1.4(15) . . . . ?
C23 C24 C25 C26 -1.1(14) . . . . ?
C24 C25 C26 C21 1.1(14) . . . . ?
C22 C21 C26 C25 -1.2(14) . . . . ?
P1 C21 C26 C25 -179.8(7) . . . . ?
C32 C27 C28 C29 -2.5(14) . . . . ?
P1 C27 C28 C29 177.3(7) . . . . ?
C27 C28 C29 C30 0.7(15) . . . . ?
C28 C29 C30 C31 0.7(15) . . . . ?
C29 C30 C31 C32 -0.4(15) . . . . ?
C30 C31 C32 C27 -1.3(13) . . . . ?
C28 C27 C32 C31 2.8(13) . . . . ?
P1 C27 C32 C31 -177.0(7) . . . . ?
S4 C3 N1 C2 -178.8(7) . . . . ?
S3 C3 N1 C2 1.0(10) . . . . ?
S4 C3 N1 C4 -1.1(14) . . . . ?
S3 C3 N1 C4 178.7(7) . . . . ?
C1 C2 N1 C3 0.6(12) . . . . ?
S1 C2 N1 C3 -178.8(7) . . . . ?
C1 C2 N1 C4 -177.1(9) . . . . ?
S1 C2 N1 C4 3.6(12) . . . . ?
S8 C7 N2 C8 1.3(14) . . . . ?
S7 C7 N2 C8 -180.0(8) . . . . ?
S8 C7 N2 C6 -179.3(7) . . . . ?
S7 C7 N2 C6 -0.6(10) . . . . ?
C5 C6 N2 C7 0.4(12) . . . . ?
S5 C6 N2 C7 -179.5(7) . . . . ?
C5 C6 N2 C8 179.8(9) . . . . ?
S5 C6 N2 C8 -0.1(13) . . . . ?
C26 C21 P1 C15 171.8(7) . . . . ?
C22 C21 P1 C15 -6.8(9) . . . . ?
C26 C21 P1 C9 51.6(8) . . . . ?
C22 C21 P1 C9 -126.9(8) . . . . ?
C26 C21 P1 C27 -67.3(8) . . . . ?
C22 C21 P1 C27 114.1(8) . . . . ?
C20 C15 P1 C21 -111.2(8) . . . . ?
C16 C15 P1 C21 69.5(7) . . . . ?
C20 C15 P1 C9 7.4(8) . . . . ?
C16 C15 P1 C9 -171.8(6) . . . . ?
C20 C15 P1 C27 128.2(8) . . . . ?
C16 C15 P1 C27 -51.1(8) . . . . ?
C14 C9 P1 C21 53.8(8) . . . . ?
C10 C9 P1 C21 -123.8(8) . . . . ?
C14 C9 P1 C15 -67.3(8) . . . . ?
C10 C9 P1 C15 115.0(8) . . . . ?
C14 C9 P1 C27 172.2(7) . . . . ?
C10 C9 P1 C27 -5.4(9) . . . . ?
C28 C27 P1 C21 1.8(9) . . . . ?
C32 C27 P1 C21 -178.3(7) . . . . ?
C28 C27 P1 C15 123.9(8) . . . . ?
C32 C27 P1 C15 -56.3(8) . . . . ?
C28 C27 P1 C9 -115.5(8) . . . . ?
C32 C27 P1 C9 64.4(8) . . . . ?
C1 C2 S1 Ni1 1.7(8) . . . . ?
N1 C2 S1 Ni1 -179.0(7) . . . . ?
C2 C1 S2 Ni1 -0.7(9) . . . . ?
S3 C1 S2 Ni1 -178.7(6) . . . . ?
N1 C3 S3 C1 -1.6(8) . . . . ?
S4 C3 S3 C1 178.1(7) . . . . ?
C2 C1 S3 C3 2.0(8) . . . . ?
S2 C1 S3 C3 -179.9(7) . . . . ?
C5 C6 S5 Ni1 -4.0(8) . . . . ?
N2 C6 S5 Ni1 176.0(7) . . . . ?
C6 C5 S6 Ni1 -0.2(9) . . . . ?
S7 C5 S6 Ni1 -176.6(5) . . . . ?
N2 C7 S7 C5 0.5(7) . . . . ?
S8 C7 S7 C5 179.2(6) . . . . ?
C6 C5 S7 C7 -0.2(7) . . . . ?
S6 C5 S7 C7 176.6(6) . . . . ?

_chemical_name_common            '[Ph4P][Ni(Me-thiazdt)2].CH2Cl2'
####################################################################### 
# 
# 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_PtMe
_database_code_depnum_ccdc_archive 'CCDC 2008926'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;
_audit_creation_date             2018-12-26
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C4 H3 N Pt0.5 S4'
_chemical_formula_sum            'C4 H3 N Pt0.5 S4'
_chemical_formula_weight         290.88
_chemical_oxdiff_formula         'C H N S Pt'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pt -1.63788 8.57892 27.00590 17.76390 15.71310 5.78370 1.51293 8.81174 0.42459
38.61030 11.6883001328
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   6.2481(11)
_cell_length_b                   4.6675(5)
_cell_length_c                   25.802(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.826(18)
_cell_angle_gamma                90
_cell_volume                     749.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    672
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.5080
_cell_measurement_theta_min      3.1240
_exptl_absorpt_coefficient_mu    10.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67408
_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.
;
_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01

_exptl_crystal_density_diffrn    2.5766
_exptl_crystal_F_000             547.0019
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.1521
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            5906
_diffrn_reflns_theta_full        29.5028
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         3.17
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.8584
_diffrn_measured_fraction_theta_max 0.8584
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00  93.00   0.50   45.00    --    5.00  48.00  72.00   50
  2  ω    -13.00  12.00   0.50   45.00    --  -12.60  48.00  72.00   50
  3  ω    -89.00 -30.00   0.50   45.00    --  -12.60  60.00  30.00  118
  4  ω    -18.00  48.00   0.50   45.00    --  -12.60  60.00  30.00  132
  5  ω   -102.00  70.00   0.50   45.00    --  -12.60   0.00  90.00  344
;
_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      0.0579138000
_diffrn_orient_matrix_UB_12      -0.1085036000
_diffrn_orient_matrix_UB_13      -0.0121129000
_diffrn_orient_matrix_UB_21      -0.0558106000
_diffrn_orient_matrix_UB_22      0.0333744000
_diffrn_orient_matrix_UB_23      -0.0243158000
_diffrn_orient_matrix_UB_31      0.0806344000
_diffrn_orient_matrix_UB_32      0.1009758000
_diffrn_orient_matrix_UB_33      -0.0048830000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1063
_reflns_number_total             1807
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     I>=2u(I)
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         7.1673
_refine_diff_density_min         -6.9005
_refine_diff_density_rms         1.0152
_refine_ls_d_res_high            0.7216
_refine_ls_d_res_low             6.4276
_refine_ls_goodness_of_fit_ref   1.0864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    4
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0983
_refine_ls_restrained_S_all      1.0864
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+11.6438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1743
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.5 0.0 0.5 0.0393(4) Uani 1.000000 2 S T P
S7 S 0.8004(8) 0.2663(10) 0.51077(18) 0.0431(11) Uani 1.000000 1 . . .
S9 S 0.4066(8) 0.1377(11) 0.5794(2) 0.0480(12) Uani 1.000000 1 . . .
S3 S 0.9574(9) 0.6530(12) 0.6010(2) 0.0523(13) Uani 1.000000 1 . . .
S8 S 0.8724(10) 0.8872(13) 0.7036(2) 0.0645(16) Uani 1.000000 1 . . .
N5 N 0.627(2) 0.510(4) 0.6463(6) 0.051(4) Uani 1.000000 1 . . .
C2 C 0.780(3) 0.414(3) 0.5685(6) 0.033(4) Uani 1.000000 1 . . .
C6 C 0.615(3) 0.359(4) 0.5999(6) 0.041(5) Uani 1.000000 1 . . .
C4 C 0.804(3) 0.675(4) 0.6529(7) 0.044(5) Uani 1.000000 1 . . .
C10 C 0.476(3) 0.484(5) 0.6835(7) 0.056(5) Uani 1.000000 1 . . .
H10a H 0.374(14) 0.638(17) 0.679(4) 0.084(7) Uiso 1.000000 1 GR . .
H10b H 0.402(16) 0.304(14) 0.679(3) 0.084(7) Uiso 1.000000 1 GR . .
H10c H 0.549(4) 0.49(3) 0.7177(7) 0.084(7) Uiso 1.000000 1 GR . .


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
Pt1 S7 2.249(5) . ?
Pt1 S7 2.249(5) 3_656 ?
Pt1 S9 2.271(5) 3_656 ?
Pt1 S9 2.271(5) . ?
S7 C2 1.656(17) . ?
S9 C6 1.710(19) . ?
S3 C2 1.734(16) . ?
S3 C4 1.71(2) . ?
S8 C4 1.668(18) . ?
N5 C6 1.39(2) . ?
N5 C4 1.35(2) . ?
N5 C10 1.40(2) . ?
C2 C6 1.39(3) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S7 Pt1 S7 180.0 3_656 . ?
S9 Pt1 S7 89.58(17) 3_656 . ?
S9 Pt1 S7 90.42(17) 3_656 3_656 ?
S9 Pt1 S7 90.42(17) . . ?
S9 Pt1 S7 89.58(17) . 3_656 ?
S9 Pt1 S9 180.0 3_656 . ?
C2 S7 Pt1 102.5(6) . 3_656 ?
C6 S9 Pt1 101.7(7) . . ?
C4 S3 C2 92.3(9) . . ?
C4 N5 C6 112.5(16) . . ?
C10 N5 C6 123.7(17) . . ?
C10 N5 C4 123.7(17) . . ?
S3 C2 S7 127.6(11) . . ?
C6 C2 S7 124.2(13) . . ?
C6 C2 S3 108.2(12) . . ?
N5 C6 S9 123.9(15) . . ?
C2 C6 S9 121.1(13) . . ?
C2 C6 N5 114.9(16) . . ?
S8 C4 S3 121.7(12) . . ?
N5 C4 S3 112.0(13) . . ?
N5 C4 S8 126.2(15) . . ?
H10a C10 N5 109.5 . . ?
H10b C10 N5 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 N5 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.290
_oxdiff_exptl_absorpt_empirical_full_min 0.782
_chemical_name_common            '[Pt(Me-thiazdt)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_NiMe
_database_code_depnum_ccdc_archive 'CCDC 2008924'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;

_audit_creation_date             2018-03-23T11:22:05-00:00
_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            'C8 H6 N2 Ni S8'
_chemical_formula_moiety         'C8 H6 N2 Ni S8'
_chemical_formula_weight         445.32

#----------------------------------------------------------------------------#
#                   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                   4.2398(11)
_cell_length_b                   6.4701(14)
_cell_length_c                   13.666(3)
_cell_angle_alpha                93.863(6)
_cell_angle_beta                 96.356(7)
_cell_angle_gamma                90.152(6)
_cell_volume                     371.71(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1534
_cell_measurement_theta_min      4.21
_cell_measurement_theta_max      22.97
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             224

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

_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_T_max  0.976

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6611  0.7456                  #
# 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_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      0.098528
_diffrn_orient_matrix_ub_12      -0.056041
_diffrn_orient_matrix_ub_13      0.062541
_diffrn_orient_matrix_ub_21      0.206402
_diffrn_orient_matrix_ub_22      -0.015524
_diffrn_orient_matrix_ub_23      -0.028633
_diffrn_orient_matrix_ub_31      0.063384
_diffrn_orient_matrix_ub_32      0.143588
_diffrn_orient_matrix_ub_33      0.026734
_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  0.0722
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_number            8252
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             1717
_reflns_number_gt                1107
_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-92 (Altomare et al., 1994)'
_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)+(0.0404P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1717
_refine_ls_number_parameters     89
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0808
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   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'

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
Ni1 Ni 0.5 0 0.5 0.0301(2) Uani 1 2 d S . P . .
S1 S 0.7660(2) -0.27956(14) 0.51647(7) 0.0349(3) Uani 1 1 d . . . . .
S2 S 0.6333(3) 0.11580(15) 0.65106(8) 0.0359(3) Uani 1 1 d . . . . .
S3 S 1.1675(3) -0.42003(15) 0.70090(8) 0.0388(3) Uani 1 1 d . . . . .
S4 S 1.4001(3) -0.31002(18) 0.91085(9) 0.0562(4) Uani 1 1 d . . . . .
N1 N 1.0244(8) -0.0779(4) 0.7886(2) 0.0328(8) Uani 1 1 d . . . . .
C1 C 0.9243(9) -0.2530(5) 0.6346(3) 0.0291(9) Uani 1 1 d . . . . .
C3 C 1.1950(10) -0.2520(6) 0.8068(3) 0.0369(10) Uani 1 1 d . . . . .
C2 C 0.8704(9) -0.0765(6) 0.6948(3) 0.0301(9) Uani 1 1 d . . . . .
C4 C 1.0076(11) 0.0930(6) 0.8622(3) 0.0482(12) Uani 1 1 d . . . . .
H4A H 0.835 0.0694 0.9002 0.072 Uiso 1 1 calc R U . . .
H4B H 0.9736 0.2197 0.83 0.072 Uiso 1 1 calc R U . . .
H4C H 1.2029 0.103 0.9051 0.072 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
Ni1 S1 2.1457(10) . ?
Ni1 S1 2.1457(10) 2_656 ?
Ni1 S2 2.1619(11) 2_656 ?
Ni1 S2 2.1619(11) . ?
S1 C1 1.676(4) . ?
S2 C2 1.700(4) . ?
S3 C1 1.727(4) . ?
S3 C3 1.743(4) . ?
S4 C3 1.649(4) . ?
N1 C3 1.362(5) . ?
N1 C2 1.374(5) . ?
N1 C4 1.451(5) . ?
C1 C2 1.396(5) . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 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
S1 Ni1 S1 180.00(5) . 2_656 ?
S1 Ni1 S2 86.49(4) . 2_656 ?
S1 Ni1 S2 93.51(4) 2_656 2_656 ?
S1 Ni1 S2 93.51(4) . . ?
S1 Ni1 S2 86.49(4) 2_656 . ?
S2 Ni1 S2 180.00(2) 2_656 . ?
C1 S1 Ni1 102.66(13) . . ?
C2 S2 Ni1 101.69(13) . . ?
C1 S3 C3 92.21(18) . . ?
C3 N1 C2 114.6(3) . . ?
C3 N1 C4 122.8(3) . . ?
C2 N1 C4 122.6(3) . . ?
C2 C1 S1 121.3(3) . . ?
C2 C1 S3 109.6(3) . . ?
S1 C1 S3 129.1(2) . . ?
N1 C3 S4 128.0(3) . . ?
N1 C3 S3 110.0(3) . . ?
S4 C3 S3 122.0(2) . . ?
N1 C2 C1 113.6(3) . . ?
N1 C2 S2 125.5(3) . . ?
C1 C2 S2 120.8(3) . . ?
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 . . ?

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
Ni1 S1 C1 C2 -1.0(3) . . . . ?
Ni1 S1 C1 S3 179.7(2) . . . . ?
C3 S3 C1 C2 -0.3(3) . . . . ?
C3 S3 C1 S1 179.1(3) . . . . ?
C2 N1 C3 S4 -178.2(3) . . . . ?
C4 N1 C3 S4 2.1(6) . . . . ?
C2 N1 C3 S3 1.1(4) . . . . ?
C4 N1 C3 S3 -178.6(3) . . . . ?
C1 S3 C3 N1 -0.4(3) . . . . ?
C1 S3 C3 S4 179.0(3) . . . . ?
C3 N1 C2 C1 -1.4(5) . . . . ?
C4 N1 C2 C1 178.3(3) . . . . ?
C3 N1 C2 S2 178.5(3) . . . . ?
C4 N1 C2 S2 -1.8(5) . . . . ?
S1 C1 C2 N1 -178.4(3) . . . . ?
S3 C1 C2 N1 1.1(4) . . . . ?
S1 C1 C2 S2 1.6(5) . . . . ?
S3 C1 C2 S2 -178.9(2) . . . . ?
Ni1 S2 C2 N1 178.8(3) . . . . ?
Ni1 S2 C2 C1 -1.3(3) . . . . ?

_chemical_name_common            '[Ni(Me-thiazdt)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_PtEt
_database_code_depnum_ccdc_archive 'CCDC 2008927'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            '[Pt(Et-thiazdt)2]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 N2 Pt S8'
_chemical_formula_sum            'C10 H10 N2 Pt S8'
_chemical_formula_weight         609.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H Pt S'
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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9582(5)
_cell_length_b                   7.2585(7)
_cell_length_c                   10.8670(8)
_cell_angle_alpha                98.508(7)
_cell_angle_beta                 97.392(7)
_cell_angle_gamma                109.362(8)
_cell_volume                     430.49(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7790
_cell_measurement_theta_min      3.0530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87896
_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.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             290
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4422
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         3.038
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  41.00   0.50   10.00    --  -12.60  43.00 -60.00  218
  2  ω    -94.00 -35.00   0.50   10.00    --  -12.60  60.00  30.00  118
  3  ω    -17.00  77.00   0.50   10.00    --  -12.60  60.00  30.00  188
  4  ω   -102.00 -70.00   0.50   10.00    --  -12.60  29.00 120.00   64
  5  ω    -35.00  -6.00   0.50   10.00    --  -12.60  29.00 120.00   58
  6  ω     10.00  77.00   0.50   10.00    --  -12.60  29.00 120.00  134
  7  ω   -100.00 -74.00   0.50   10.00    --  -12.60  43.00 -60.00   52
;
_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      -0.0536843000
_diffrn_orient_matrix_UB_12      -0.0730686000
_diffrn_orient_matrix_UB_13      -0.0566769000
_diffrn_orient_matrix_UB_21      -0.0161235000
_diffrn_orient_matrix_UB_22      -0.0764687000
_diffrn_orient_matrix_UB_23      0.0354456000
_diffrn_orient_matrix_UB_31      -0.1156702000
_diffrn_orient_matrix_UB_32      0.0025488000
_diffrn_orient_matrix_UB_33      0.0071350000
_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'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1713
_reflns_number_total             2008
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.732
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.704
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.704
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.000000 0.500000 0.500000 0.04267(17) Uani 1 2 d S T P . .
S1 S 0.1509(3) 0.2922(3) 0.39119(19) 0.0466(4) Uani 1 1 d . . . . .
S2 S 0.2434(3) 0.7609(3) 0.4317(2) 0.0484(4) Uani 1 1 d . . . . .
S3 S 0.6129(4) 0.7660(3) 0.2602(2) 0.0561(5) Uani 1 1 d . . . . .
S4 S 0.8304(5) 0.5215(4) 0.1053(3) 0.0707(6) Uani 1 1 d . . . . .
N1 N 0.4935(11) 0.3912(9) 0.2467(6) 0.0448(14) Uani 1 1 d . . . . .
C1 C 0.3546(12) 0.4532(11) 0.3237(7) 0.0404(15) Uani 1 1 d . . . . .
C2 C 0.3927(13) 0.6498(11) 0.3427(7) 0.0437(15) Uani 1 1 d . . . . .
C3 C 0.6445(15) 0.5412(13) 0.2010(8) 0.0506(18) Uani 1 1 d . . . . .
C4 C 0.4707(15) 0.1833(11) 0.2126(8) 0.0494(17) Uani 1 1 d . . . . .
H4A H 0.432560 0.118684 0.283196 0.059 Uiso 1 1 calc R . . . .
H4B H 0.624031 0.176712 0.195663 0.059 Uiso 1 1 calc R . . . .
C5 C 0.2763(19) 0.0747(15) 0.0979(10) 0.072(3) Uani 1 1 d . . . . .
H5A H 0.331389 0.116768 0.023929 0.108 Uiso 1 1 calc GR . . . .
H5B H 0.133083 0.104140 0.107476 0.108 Uiso 1 1 calc GR . . . .
H5C H 0.240018 -0.066236 0.088964 0.108 Uiso 1 1 calc GR . . . .


_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
Pt1 S1 2.2643(19) 2_566 ?
Pt1 S1 2.2643(19) . ?
Pt1 S2 2.2610(19) 2_566 ?
Pt1 S2 2.2610(19) . ?
S1 C1 1.708(8) . ?
S2 C2 1.687(8) . ?
S3 C2 1.740(8) . ?
S3 C3 1.742(9) . ?
S4 C3 1.639(8) . ?
N1 C1 1.379(10) . ?
N1 C3 1.367(11) . ?
N1 C4 1.455(10) . ?
C1 C2 1.348(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.499(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Pt1 S1 180.0 2_566 . ?
S2 Pt1 S1 89.52(7) 2_566 . ?
S2 Pt1 S1 89.52(7) . 2_566 ?
S2 Pt1 S1 90.48(7) 2_566 2_566 ?
S2 Pt1 S1 90.48(7) . . ?
S2 Pt1 S2 180.0 2_566 . ?
C1 S1 Pt1 101.4(3) . . ?
C2 S2 Pt1 101.5(3) . . ?
C2 S3 C3 91.9(4) . . ?
C1 N1 C4 122.7(7) . . ?
C3 N1 C1 113.7(6) . . ?
C3 N1 C4 123.6(7) . . ?
N1 C1 S1 122.2(6) . . ?
C2 C1 S1 122.5(6) . . ?
C2 C1 N1 115.2(7) . . ?
S2 C2 S3 126.2(5) . . ?
C1 C2 S2 124.1(6) . . ?
C1 C2 S3 109.6(6) . . ?
S4 C3 S3 123.4(5) . . ?
N1 C3 S3 109.6(6) . . ?
N1 C3 S4 127.0(7) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C4 C5 111.4(7) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.785







####################################################################### 
# 
# 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_PtEtPPh4
_database_code_depnum_ccdc_archive 'CCDC 2008923'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;

_audit_creation_date             2017-05-30T14:52:14-00:00
_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            'C41 H38 N2 P Pt S8'
_chemical_formula_moiety         'C24 H20 P, C10 H10 N2 Pt S8, C7 H8'
_chemical_formula_weight         1041.27

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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                   26.190(3)
_cell_length_b                   7.3028(7)
_cell_length_c                   24.991(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.389(3)
_cell_angle_gamma                90
_cell_volume                     4318.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9702
_cell_measurement_theta_min      6.48
_cell_measurement_theta_max      78.77
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076

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

_exptl_absorpt_coefficient_mu    10.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_T_max  0.814

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.4283  0.7543                  #
# The ratio of these values is more reliable than their absolute values!       #
#------------------------------------------------------------------------------#

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

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.032639
_diffrn_orient_matrix_ub_12      0.042269
_diffrn_orient_matrix_ub_13      -0.036886
_diffrn_orient_matrix_ub_21      0.026835
_diffrn_orient_matrix_ub_22      0.055464
_diffrn_orient_matrix_ub_23      -0.014267
_diffrn_orient_matrix_ub_31      0.000923
_diffrn_orient_matrix_ub_32      -0.117848
_diffrn_orient_matrix_ub_33      -0.019944
_diffrn_measurement_device_type  'D8 VENTURE 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  0.0496
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            34302
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         6.398
_diffrn_reflns_theta_max         79.618
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_reflns_Friedel_coverage         0
_reflns_number_total             4632
_reflns_number_gt                4230
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_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_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)+(0.0059P)²+43.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4632
_refine_ls_number_parameters     263
_refine_ls_number_restraints     89
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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 0.5639(2) 0.1649(8) 0.0733(2) 0.0414(12) Uani 1 1 d . . . . .
C2 C 0.6062(2) 0.2810(8) 0.0834(2) 0.0388(12) Uani 1 1 d . . . . .
C3 C 0.6582(3) 0.0464(10) 0.1439(3) 0.0618(18) Uani 1 1 d . . . . .
C4 C 0.7116(3) 0.3260(13) 0.1418(4) 0.083(3) Uani 1 1 d . . . . .
H4A H 0.7375 0.292 0.1818 0.099 Uiso 1 1 calc R U . . .
H4B H 0.7024 0.4546 0.142 0.099 Uiso 1 1 calc R U . . .
C5 C 0.7398(4) 0.298(2) 0.1010(7) 0.134(5) Uani 1 1 d . . . . .
H5A H 0.753 0.1738 0.1043 0.201 Uiso 1 1 calc R U . . .
H5B H 0.7712 0.3802 0.1118 0.201 Uiso 1 1 calc R U . . .
H5C H 0.7131 0.3214 0.0609 0.201 Uiso 1 1 calc R U . . .
C6 C 0.5466(2) 0.2108(8) 0.2342(3) 0.0446(13) Uani 1 1 d . . . . .
C7 C 0.5234(3) 0.3488(9) 0.1922(3) 0.0515(14) Uani 1 1 d . . . . .
H7 H 0.4844 0.3602 0.1716 0.062 Uiso 1 1 calc R U . . .
C8 C 0.5583(4) 0.4679(10) 0.1812(4) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.5428 0.5596 0.153 0.083 Uiso 1 1 calc R U . . .
C9 C 0.6161(4) 0.4525(13) 0.2117(4) 0.079(3) Uani 1 1 d . . . . .
H9 H 0.6395 0.5346 0.2045 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6387(4) 0.3173(15) 0.2523(5) 0.086(3) Uani 1 1 d . . . . .
H10 H 0.6778 0.3075 0.2726 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6049(3) 0.1936(12) 0.2644(3) 0.0649(19) Uani 1 1 d . . . . .
H11 H 0.6209 0.1009 0.2921 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4608(2) -0.0836(8) 0.1885(2) 0.0420(12) Uani 1 1 d . . . . .
C13 C 0.4282(3) -0.2223(10) 0.1956(3) 0.0580(17) Uani 1 1 d . . . . .
H13 H 0.4272 -0.2382 0.2321 0.07 Uiso 1 1 calc R U . . .
C14 C 0.3974(3) -0.3366(10) 0.1493(3) 0.0670(19) Uani 1 1 d . . . . .
H14 H 0.3745 -0.4265 0.154 0.08 Uiso 1 1 calc R U . . .
C15 C 0.4004(3) -0.3180(11) 0.0960(3) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.3804 -0.3977 0.065 0.084 Uiso 1 1 calc R U . . .
C16 C 0.4331(3) -0.1810(11) 0.0885(3) 0.0665(19) Uani 1 1 d . . . . .
H16 H 0.4349 -0.1679 0.0523 0.08 Uiso 1 1 calc R U . . .
C17 C 0.4631(3) -0.0634(10) 0.1346(3) 0.0529(15) Uani 1 1 d . . . . .
H17 H 0.4849 0.0293 0.1293 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3261(12) -0.866(4) -0.0182(13) 0.131(9) Uani 0.5 1 d D U P A -1
H19A H 0.3355 -0.7888 -0.0439 0.196 Uiso 0.5 1 calc R U P A -1
H19B H 0.3226 -0.9901 -0.0316 0.196 Uiso 0.5 1 calc R U P A -1
H19C H 0.3553 -0.8574 0.0214 0.196 Uiso 0.5 1 calc R U P A -1
C20 C 0.2731(8) -0.806(3) -0.0192(9) 0.290(16) Uani 0.5 1 d G U P A -1
C21 C 0.2256(9) -0.787(3) -0.0728(8) 0.211(13) Uani 0.5 1 d DG U P A -1
H21 H 0.228 -0.8117 -0.1082 0.253 Uiso 0.5 1 calc R U P A -1
C22 C 0.1745(8) -0.732(3) -0.0736(9) 0.123(8) Uani 0.5 1 d G U P A -1
H22 H 0.1427 -0.7194 -0.1095 0.148 Uiso 0.5 1 calc R U P A -1
C23 C 0.1709(8) -0.695(3) -0.0207(12) 0.124(8) Uani 0.5 1 d G U P A -1
H23 H 0.1367 -0.6583 -0.0212 0.149 Uiso 0.5 1 calc R U P A -1
C24 C 0.2184(11) -0.714(5) 0.0329(9) 0.239(15) Uani 0.5 1 d G U P A -1
H24 H 0.216 -0.6895 0.0683 0.287 Uiso 0.5 1 calc R U P A -1
C25 C 0.2695(9) -0.769(5) 0.0337(8) 0.296(17) Uani 0.5 1 d DG U P A -1
H25 H 0.3012 -0.7819 0.0696 0.355 Uiso 0.5 1 calc R U P A -1
N1 N 0.6597(2) 0.2165(8) 0.1232(2) 0.0519(13) Uani 1 1 d . . . . .
P1 P 0.5 0.0634(3) 0.25 0.0389(4) Uani 1 2 d S T P . .
S1 S 0.49453(5) 0.21039(18) 0.03018(6) 0.0410(3) Uani 1 1 d . . . . .
S2 S 0.59611(5) 0.4975(2) 0.05224(6) 0.0444(3) Uani 1 1 d . . . . .
S3 S 0.59006(7) -0.0380(2) 0.11321(7) 0.0543(4) Uani 1 1 d . . . . .
S4 S 0.71182(10) -0.0757(4) 0.19256(12) 0.1041(9) Uani 1 1 d . . . . .
Pt1 Pt 0.5 0.5 0 0.03467(11) 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 1.331(8) . ?
C1 S1 1.701(5) . ?
C1 S3 1.754(5) . ?
C2 N1 1.406(6) . ?
C2 S2 1.732(6) . ?
C3 N1 1.353(9) . ?
C3 S4 1.668(6) . ?
C3 S3 1.726(8) . ?
C4 N1 1.469(9) . ?
C4 C5 1.508(16) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C11 1.389(9) . ?
C6 C7 1.394(9) . ?
C6 P1 1.793(6) . ?
C7 C8 1.372(9) . ?
C7 H7 0.93 . ?
C8 C9 1.376(13) . ?
C8 H8 0.93 . ?
C9 C10 1.357(14) . ?
C9 H9 0.93 . ?
C10 C11 1.384(11) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C12 C17 1.383(8) . ?
C12 C13 1.384(8) . ?
C12 P1 1.793(6) . ?
C13 C14 1.374(10) . ?
C13 H13 0.93 . ?
C14 C15 1.373(11) . ?
C14 H14 0.93 . ?
C15 C16 1.381(11) . ?
C15 H15 0.93 . ?
C16 C17 1.381(9) . ?
C16 H16 0.93 . ?
C17 H17 0.93 . ?
C19 C20 1.44(3) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20 C21 1.39 . ?
C20 C25 1.39 . ?
C21 C22 1.39 . ?
C21 H21 0.93 . ?
C22 C23 1.39 . ?
C22 H22 0.93 . ?
C23 C24 1.39 . ?
C23 H23 0.93 . ?
C24 C25 1.39 . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
P1 C6 1.793(6) 2_655 ?
P1 C12 1.793(6) 2_655 ?
S1 Pt1 2.2706(13) . ?
S2 Pt1 2.2852(13) . ?
Pt1 S1 2.2705(13) 5_665 ?
Pt1 S2 2.2853(13) 5_665 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 S1 124.9(4) . . ?
C2 C1 S3 109.9(4) . . ?
S1 C1 S3 125.2(4) . . ?
C1 C2 N1 114.7(5) . . ?
C1 C2 S2 122.8(4) . . ?
N1 C2 S2 122.5(5) . . ?
N1 C3 S4 128.0(6) . . ?
N1 C3 S3 110.6(4) . . ?
S4 C3 S3 121.4(5) . . ?
N1 C4 C5 111.5(8) . . ?
N1 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N1 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.8(6) . . ?
C11 C6 P1 121.4(5) . . ?
C7 C6 P1 118.8(5) . . ?
C8 C7 C6 119.8(7) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.4(8) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 121.5(8) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C6 118.7(8) . . ?
C10 C11 H11 120.7 . . ?
C6 C11 H11 120.7 . . ?
C17 C12 C13 119.3(6) . . ?
C17 C12 P1 121.6(5) . . ?
C13 C12 P1 119.1(5) . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 120.0(7) . . ?
C15 C14 H14 120 . . ?
C13 C14 H14 120 . . ?
C14 C15 C16 120.0(7) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C17 C16 C15 120.1(7) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C12 120.0(6) . . ?
C16 C17 H17 120 . . ?
C12 C17 H17 120 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120 . . ?
C21 C20 C19 120.1(8) . . ?
C25 C20 C19 119.9(8) . . ?
C20 C21 C22 120 . . ?
C20 C21 H21 120 . . ?
C22 C21 H21 120 . . ?
C21 C22 C23 120 . . ?
C21 C22 H22 120 . . ?
C23 C22 H22 120 . . ?
C24 C23 C22 120 . . ?
C24 C23 H23 120 . . ?
C22 C23 H23 120 . . ?
C23 C24 C25 120 . . ?
C23 C24 H24 120 . . ?
C25 C24 H24 120 . . ?
C24 C25 C20 120 . . ?
C24 C25 H25 120 . . ?
C20 C25 H25 120 . . ?
C3 N1 C2 113.2(5) . . ?
C3 N1 C4 123.6(6) . . ?
C2 N1 C4 123.1(6) . . ?
C6 P1 C6 106.3(4) 2_655 . ?
C6 P1 C12 110.8(3) 2_655 . ?
C6 P1 C12 111.4(3) . . ?
C6 P1 C12 111.4(3) 2_655 2_655 ?
C6 P1 C12 110.8(3) . 2_655 ?
C12 P1 C12 106.4(4) . 2_655 ?
C1 S1 Pt1 100.9(2) . . ?
C2 S2 Pt1 100.55(18) . . ?
C3 S3 C1 91.6(3) . . ?
S1 Pt1 S1 180 5_665 . ?
S1 Pt1 S2 89.21(5) 5_665 . ?
S1 Pt1 S2 90.79(5) . . ?
S1 Pt1 S2 90.79(5) 5_665 5_665 ?
S1 Pt1 S2 89.21(5) . 5_665 ?
S2 Pt1 S2 180 . 5_665 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 N1 176.7(4) . . . . ?
S3 C1 C2 N1 -1.1(6) . . . . ?
S1 C1 C2 S2 -1.2(8) . . . . ?
S3 C1 C2 S2 -179.0(3) . . . . ?
C11 C6 C7 C8 -0.6(9) . . . . ?
P1 C6 C7 C8 177.3(5) . . . . ?
C6 C7 C8 C9 -0.4(10) . . . . ?
C7 C8 C9 C10 0.8(12) . . . . ?
C8 C9 C10 C11 -0.4(13) . . . . ?
C9 C10 C11 C6 -0.5(13) . . . . ?
C7 C6 C11 C10 1.0(10) . . . . ?
P1 C6 C11 C10 -176.8(6) . . . . ?
C17 C12 C13 C14 -1.4(11) . . . . ?
P1 C12 C13 C14 179.6(6) . . . . ?
C12 C13 C14 C15 2.4(12) . . . . ?
C13 C14 C15 C16 -1.9(13) . . . . ?
C14 C15 C16 C17 0.5(13) . . . . ?
C15 C16 C17 C12 0.5(12) . . . . ?
C13 C12 C17 C16 0.0(10) . . . . ?
P1 C12 C17 C16 179.0(6) . . . . ?
C25 C20 C21 C22 0 . . . . ?
C19 C20 C21 C22 179.3(9) . . . . ?
C20 C21 C22 C23 0 . . . . ?
C21 C22 C23 C24 0 . . . . ?
C22 C23 C24 C25 0 . . . . ?
C23 C24 C25 C20 0 . . . . ?
C21 C20 C25 C24 0 . . . . ?
C19 C20 C25 C24 -179.3(9) . . . . ?
S4 C3 N1 C2 -178.6(5) . . . . ?
S3 C3 N1 C2 1.1(7) . . . . ?
S4 C3 N1 C4 -0.7(11) . . . . ?
S3 C3 N1 C4 179.0(6) . . . . ?
C1 C2 N1 C3 0.0(8) . . . . ?
S2 C2 N1 C3 177.9(5) . . . . ?
C1 C2 N1 C4 -177.9(6) . . . . ?
S2 C2 N1 C4 0.0(9) . . . . ?
C5 C4 N1 C3 92.5(10) . . . . ?
C5 C4 N1 C2 -89.8(10) . . . . ?
C11 C6 P1 C6 126.1(6) . . . 2_655 ?
C7 C6 P1 C6 -51.7(4) . . . 2_655 ?
C11 C6 P1 C12 -113.2(6) . . . . ?
C7 C6 P1 C12 69.0(5) . . . . ?
C11 C6 P1 C12 5.0(6) . . . 2_655 ?
C7 C6 P1 C12 -172.8(5) . . . 2_655 ?
C17 C12 P1 C6 110.8(5) . . . 2_655 ?
C13 C12 P1 C6 -70.2(6) . . . 2_655 ?
C17 C12 P1 C6 -7.2(6) . . . . ?
C13 C12 P1 C6 171.8(5) . . . . ?
C17 C12 P1 C12 -128.0(6) . . . 2_655 ?
C13 C12 P1 C12 51.0(5) . . . 2_655 ?
C2 C1 S1 Pt1 0.4(5) . . . . ?
S3 C1 S1 Pt1 177.8(3) . . . . ?
C1 C2 S2 Pt1 1.2(5) . . . . ?
N1 C2 S2 Pt1 -176.5(4) . . . . ?
N1 C3 S3 C1 -1.4(5) . . . . ?
S4 C3 S3 C1 178.2(5) . . . . ?
C2 C1 S3 C3 1.4(5) . . . . ?
S1 C1 S3 C3 -176.3(4) . . . . ?

_chemical_name_common            '[Ph4P][Pt(Et-thiazdt)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_NiEt
_database_code_depnum_ccdc_archive 'CCDC 2008925'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin' 'University Rennes'
_audit_update_record             
;
2020-06-09 deposited with the CCDC.	2020-07-19 downloaded from the CCDC.
;

_audit_creation_date             2018-06-22T10:29:45-00:00
_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            'C10 H10 N2 Ni S8'
_chemical_formula_moiety         'C10 H10 N2 Ni S8'
_chemical_formula_weight         473.39

#----------------------------------------------------------------------------#
#                   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                   5.987(2)
_cell_length_b                   7.255(3)
_cell_length_c                   10.734(4)
_cell_angle_alpha                98.084(11)
_cell_angle_beta                 96.421(11)
_cell_angle_gamma                109.878(11)
_cell_volume                     427.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5059
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.55
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             240

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

_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.959

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5848  0.7456                  #
# 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_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.048035
_diffrn_orient_matrix_ub_12      -0.145964
_diffrn_orient_matrix_ub_13      0.00077
_diffrn_orient_matrix_ub_21      0.129771
_diffrn_orient_matrix_ub_22      -0.006486
_diffrn_orient_matrix_ub_23      -0.049627
_diffrn_orient_matrix_ub_31      0.115555
_diffrn_orient_matrix_ub_32      0.030845
_diffrn_orient_matrix_ub_33      0.081603
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            8870
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         27.574
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_coverage         0
_reflns_number_total             1955
_reflns_number_gt                1628
_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-92 (Altomare et al., 1994)'
_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_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)+(0.0111P)²+0.5925P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1955
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0732
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   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'

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 0.8456(4) -0.0518(4) 0.3287(2) 0.0306(5) Uani 1 1 d . . . . .
C2 C 0.8887(5) 0.1515(4) 0.3465(3) 0.0333(6) Uani 1 1 d . . . . .
C3 C 1.1408(5) 0.0381(4) 0.2036(3) 0.0365(6) Uani 1 1 d . . . . .
C4 C 0.9636(5) -0.3212(4) 0.2158(3) 0.0382(6) Uani 1 1 d . . . . .
H4A H 0.9234 -0.388 0.2869 0.046 Uiso 1 1 calc R U . . .
H4B H 1.1169 -0.3267 0.1981 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7723(7) -0.4279(5) 0.1004(3) 0.0616(10) Uani 1 1 d . . . . .
H5A H 0.6202 -0.424 0.1181 0.092 Uiso 1 1 calc R U . . .
H5B H 0.7608 -0.5644 0.0798 0.092 Uiso 1 1 calc R U . . .
H5C H 0.8136 -0.3637 0.0294 0.092 Uiso 1 1 calc R U . . .
N1 N 0.9865(4) -0.1112(3) 0.2511(2) 0.0322(5) Uani 1 1 d . . . . .
S1 S 0.63643(13) -0.20587(10) 0.39885(7) 0.03621(17) Uani 1 1 d . . . . .
S2 S 0.73537(13) 0.25502(10) 0.43724(7) 0.03763(18) Uani 1 1 d . . . . .
S3 S 1.11176(14) 0.26485(11) 0.26246(8) 0.04329(19) Uani 1 1 d . . . . .
S4 S 1.32843(16) 0.01754(14) 0.10699(9) 0.0560(2) Uani 1 1 d . . . . .
Ni Ni 0.5 0 0.5 0.03178(14) 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 N1 1.376(3) . ?
C1 C2 1.389(4) . ?
C1 S1 1.697(3) . ?
C2 S2 1.679(3) . ?
C2 S3 1.733(3) . ?
C3 N1 1.367(3) . ?
C3 S4 1.640(3) . ?
C3 S3 1.750(3) . ?
C4 N1 1.473(3) . ?
C4 C5 1.502(4) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
S1 Ni 2.1561(9) . ?
S2 Ni 2.1570(9) . ?
Ni S1 2.1561(9) 2_656 ?
Ni S2 2.1570(9) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 113.8(2) . . ?
N1 C1 S1 124.9(2) . . ?
C2 C1 S1 121.3(2) . . ?
C1 C2 S2 121.6(2) . . ?
C1 C2 S3 109.56(19) . . ?
S2 C2 S3 128.88(16) . . ?
N1 C3 S4 127.3(2) . . ?
N1 C3 S3 109.34(19) . . ?
S4 C3 S3 123.40(17) . . ?
N1 C4 C5 111.3(2) . . ?
N1 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 N1 C1 114.9(2) . . ?
C3 N1 C4 122.3(2) . . ?
C1 N1 C4 122.7(2) . . ?
C1 S1 Ni 101.50(9) . . ?
C2 S2 Ni 101.92(10) . . ?
C2 S3 C3 92.35(13) . . ?
S1 Ni S1 180 2_656 . ?
S1 Ni S2 86.23(4) 2_656 . ?
S1 Ni S2 93.77(4) . . ?
S1 Ni S2 93.77(4) 2_656 2_656 ?
S1 Ni S2 86.23(4) . 2_656 ?
S2 Ni S2 180 . 2_656 ?

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
N1 C1 C2 S2 179.71(18) . . . . ?
S1 C1 C2 S2 -0.5(3) . . . . ?
N1 C1 C2 S3 0.1(3) . . . . ?
S1 C1 C2 S3 179.90(14) . . . . ?
S4 C3 N1 C1 -178.8(2) . . . . ?
S3 C3 N1 C1 1.5(3) . . . . ?
S4 C3 N1 C4 -2.2(4) . . . . ?
S3 C3 N1 C4 178.10(19) . . . . ?
C2 C1 N1 C3 -1.0(3) . . . . ?
S1 C1 N1 C3 179.1(2) . . . . ?
C2 C1 N1 C4 -177.6(2) . . . . ?
S1 C1 N1 C4 2.5(4) . . . . ?
C5 C4 N1 C3 -90.2(3) . . . . ?
C5 C4 N1 C1 86.2(3) . . . . ?
N1 C1 S1 Ni -179.7(2) . . . . ?
C2 C1 S1 Ni 0.5(2) . . . . ?
C1 C2 S2 Ni 0.1(2) . . . . ?
S3 C2 S2 Ni 179.72(17) . . . . ?
C1 C2 S3 C3 0.6(2) . . . . ?
S2 C2 S3 C3 -179.0(2) . . . . ?
N1 C3 S3 C2 -1.2(2) . . . . ?
S4 C3 S3 C2 179.1(2) . . . . ?

_chemical_name_common            '[Ni(Et-thiazdt)2]'
