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

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

data_ds23_09_09
_database_code_depnum_ccdc_archive 'CCDC 2145135'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
4-(2-(Trimethylsilyl)ethylsulfanyl)-5-(2-(5-(2-trimethylsilyl)ethylsulfanyl)-1-(2,6-dimethylphenyl)-3H-1,2,3-triazole-4-yl)disulfanyl)-1-(2,6-dimethylphenyl)-1H-1,2,3-triazole)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 N6 S4 Si2'
_chemical_formula_sum            'C30 H44 N6 S4 Si2'
_chemical_formula_weight         673.13

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'
Si Si 0.0817 0.0704 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.5190(4)
_cell_length_b                   16.6351(5)
_cell_length_c                   16.6347(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.0320(10)
_cell_angle_gamma                90
_cell_volume                     3738.62(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8860
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.12

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.346
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_T_max  0.9762
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40882
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.507
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9958
_reflns_number_gt                7562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT V7.34A'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+0.9553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9958
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16477(3) 0.47697(2) 0.57531(2) 0.02275(8) Uani 1 1 d . . . . .
S2 S 0.31471(3) 0.50313(2) 0.59019(2) 0.02250(8) Uani 1 1 d . . . . .
S4 S 0.40546(3) 0.52045(3) 0.39179(2) 0.03377(11) Uani 1 1 d . . . . .
S3 S 0.08809(3) 0.51422(2) 0.36949(3) 0.03122(10) Uani 1 1 d . . . . .
Si1 Si -0.11404(4) 0.51788(3) 0.14923(3) 0.03246(11) Uani 1 1 d . . . . .
Si2 Si 0.35887(5) 0.53174(4) 0.12451(3) 0.04696(15) Uani 1 1 d . . . . .
N4 N 0.29759(9) 0.66357(7) 0.55040(7) 0.0222(3) Uani 1 1 d . . . . .
C18 C 0.25280(11) 0.69070(9) 0.62303(9) 0.0232(3) Uani 1 1 d . . . . .
N1 N 0.19364(9) 0.33499(7) 0.49510(7) 0.0223(3) Uani 1 1 d . . . . .
N2 N 0.18222(10) 0.30058(8) 0.42227(8) 0.0288(3) Uani 1 1 d . . . . .
N6 N 0.34955(10) 0.67423(8) 0.43026(8) 0.0289(3) Uani 1 1 d . . . . .
N5 N 0.31168(10) 0.71512(8) 0.48985(8) 0.0276(3) Uani 1 1 d . . . . .
C16 C 0.32471(10) 0.58740(9) 0.52927(8) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.16269(10) 0.41341(9) 0.49231(9) 0.0204(3) Uani 1 1 d . . . . .
N3 N 0.14355(10) 0.35505(8) 0.37244(8) 0.0295(3) Uani 1 1 d . . . . .
C3 C 0.24370(11) 0.29559(9) 0.56228(9) 0.0236(3) Uani 1 1 d . . . . .
C23 C 0.15277(12) 0.71186(9) 0.61864(10) 0.0281(3) Uani 1 1 d . . . . .
C19 C 0.31141(12) 0.69609(9) 0.69340(9) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.13139(11) 0.42494(9) 0.41343(9) 0.0237(3) Uani 1 1 d . . . . .
C17 C 0.35810(11) 0.59579(9) 0.45244(9) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.11161(14) 0.74040(11) 0.68846(12) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.0435 0.7547 0.6879 0.045 Uiso 1 1 calc R U . . .
C4 C 0.18744(12) 0.26999(9) 0.62626(10) 0.0269(3) Uani 1 1 d . . . . .
C20 C 0.26690(14) 0.72574(10) 0.76144(10) 0.0348(4) Uani 1 1 d . . . . .
H20 H 0.3047 0.7305 0.8104 0.042 Uiso 1 1 calc R U . . .
C21 C 0.16836(15) 0.74834(11) 0.75875(11) 0.0393(4) Uani 1 1 d . . . . .
H21 H 0.1395 0.7694 0.8055 0.047 Uiso 1 1 calc R U . . .
C8 C 0.34629(12) 0.28941(10) 0.56197(10) 0.0297(3) Uani 1 1 d . . . . .
C5 C 0.23813(14) 0.24037(11) 0.69397(11) 0.0383(4) Uani 1 1 d . . . . .
H5 H 0.2024 0.2224 0.7387 0.046 Uiso 1 1 calc R U . . .
C7 C 0.39412(13) 0.26004(12) 0.63142(12) 0.0421(5) Uani 1 1 d . . . . .
H7 H 0.4642 0.2560 0.6339 0.051 Uiso 1 1 calc R U . . .
C6 C 0.34079(15) 0.23682(13) 0.69656(12) 0.0468(5) Uani 1 1 d . . . . .
H6 H 0.3748 0.2181 0.7439 0.056 Uiso 1 1 calc R U . . .
C11 C 0.01386(13) 0.47552(10) 0.28449(10) 0.0302(3) Uani 1 1 d . . . . .
H11A H 0.0548 0.4404 0.2510 0.036 Uiso 1 1 calc R U . . .
H11B H -0.0420 0.4433 0.3041 0.036 Uiso 1 1 calc R U . . .
C24 C 0.41827(13) 0.67100(11) 0.69707(11) 0.0374(4) Uani 1 1 d . . . . .
H24A H 0.4225 0.6122 0.6953 0.056 Uiso 1 1 calc R U . . .
H24B H 0.4500 0.6906 0.7472 0.056 Uiso 1 1 calc R U . . .
H24C H 0.4520 0.6938 0.6511 0.056 Uiso 1 1 calc R U . . .
C9 C 0.07604(12) 0.27180(11) 0.62230(11) 0.0333(4) Uani 1 1 d . . . . .
H9A H 0.0514 0.2344 0.5808 0.050 Uiso 1 1 calc R U . . .
H9B H 0.0533 0.3263 0.6090 0.050 Uiso 1 1 calc R U . . .
H9C H 0.0509 0.2559 0.6745 0.050 Uiso 1 1 calc R U . . .
C25 C 0.09192(13) 0.70530(11) 0.54159(11) 0.0364(4) Uani 1 1 d . . . . .
H25A H 0.0222 0.7155 0.5523 0.055 Uiso 1 1 calc R U . . .
H25B H 0.0989 0.6512 0.5192 0.055 Uiso 1 1 calc R U . . .
H25C H 0.1150 0.7450 0.5030 0.055 Uiso 1 1 calc R U . . .
C26 C 0.37118(15) 0.55996(11) 0.29290(10) 0.0376(4) Uani 1 1 d . . . . .
H26A H 0.3003 0.5749 0.2909 0.045 Uiso 1 1 calc R U . . .
H26B H 0.4104 0.6088 0.2823 0.045 Uiso 1 1 calc R U . . .
C10 C 0.40421(13) 0.31256(12) 0.48995(11) 0.0386(4) Uani 1 1 d . . . . .
H10A H 0.4747 0.3018 0.5010 0.058 Uiso 1 1 calc R U . . .
H10B H 0.3947 0.3699 0.4787 0.058 Uiso 1 1 calc R U . . .
H10C H 0.3810 0.2810 0.4432 0.058 Uiso 1 1 calc R U . . .
C27 C 0.39022(17) 0.49700(12) 0.22919(11) 0.0428(5) Uani 1 1 d . . . . .
H27A H 0.3507 0.4485 0.2405 0.051 Uiso 1 1 calc R U . . .
H27B H 0.4610 0.4816 0.2328 0.051 Uiso 1 1 calc R U . . .
C12 C -0.02553(13) 0.54633(10) 0.23454(10) 0.0323(4) Uani 1 1 d . . . . .
H12A H 0.0313 0.5752 0.2121 0.039 Uiso 1 1 calc R U . . .
H12B H -0.0594 0.5840 0.2705 0.039 Uiso 1 1 calc R U . . .
C15 C -0.11256(18) 0.59977(13) 0.07360(12) 0.0518(5) Uani 1 1 d . . . . .
H15A H -0.0447 0.6081 0.0565 0.078 Uiso 1 1 calc R U . . .
H15B H -0.1372 0.6495 0.0974 0.078 Uiso 1 1 calc R U . . .
H15C H -0.1550 0.5850 0.0269 0.078 Uiso 1 1 calc R U . . .
C14 C -0.0732(2) 0.42135(13) 0.10510(13) 0.0585(6) Uani 1 1 d . . . . .
H14A H -0.1195 0.4056 0.0613 0.088 Uiso 1 1 calc R U . . .
H14B H -0.0716 0.3796 0.1467 0.088 Uiso 1 1 calc R U . . .
H14C H -0.0068 0.4279 0.0841 0.088 Uiso 1 1 calc R U . . .
C13 C -0.24075(17) 0.50521(16) 0.18836(14) 0.0577(6) Uani 1 1 d . . . . .
H13A H -0.2626 0.5561 0.2115 0.087 Uiso 1 1 calc R U . . .
H13B H -0.2395 0.4634 0.2299 0.087 Uiso 1 1 calc R U . . .
H13C H -0.2866 0.4895 0.1442 0.087 Uiso 1 1 calc R U . . .
C29 C 0.3837(2) 0.44815(15) 0.05350(13) 0.0657(7) Uani 1 1 d . . . . .
H29A H 0.3394 0.4030 0.0640 0.099 Uiso 1 1 calc R U . . .
H29B H 0.4526 0.4306 0.0610 0.099 Uiso 1 1 calc R U . . .
H29C H 0.3722 0.4668 -0.0019 0.099 Uiso 1 1 calc R U . . .
C28 C 0.2266(2) 0.5610(2) 0.11673(17) 0.0917(11) Uani 1 1 d . . . . .
H28A H 0.2105 0.5804 0.0622 0.137 Uiso 1 1 calc R U . . .
H28B H 0.2141 0.6039 0.1555 0.137 Uiso 1 1 calc R U . . .
H28C H 0.1853 0.5144 0.1284 0.137 Uiso 1 1 calc R U . . .
C30 C 0.4371(2) 0.62104(15) 0.10315(15) 0.0765(9) Uani 1 1 d . . . . .
H30A H 0.5071 0.6055 0.1062 0.115 Uiso 1 1 calc R U . . .
H30B H 0.4254 0.6631 0.1429 0.115 Uiso 1 1 calc R U . . .
H30C H 0.4201 0.6414 0.0491 0.115 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
S1 C1 1.7384(15) . ?
S1 S2 2.0794(5) . ?
S2 C16 1.7378(15) . ?
S4 C17 1.7448(16) . ?
S4 C26 1.8162(17) . ?
S3 C2 1.7471(16) . ?
S3 C11 1.8222(17) . ?
Si1 C15 1.8549(19) . ?
Si1 C14 1.858(2) . ?
Si1 C13 1.866(2) . ?
Si1 C12 1.8840(18) . ?
Si2 C28 1.853(3) . ?
Si2 C29 1.863(2) . ?
Si2 C30 1.865(3) . ?
Si2 C27 1.8691(19) . ?
N4 N5 1.3416(17) . ?
N4 C16 1.3685(18) . ?
N4 C18 1.4428(19) . ?
C18 C19 1.393(2) . ?
C18 C23 1.397(2) . ?
N1 N2 1.3440(17) . ?
N1 C1 1.3702(18) . ?
N1 C3 1.4431(19) . ?
N2 N3 1.3230(19) . ?
N6 N5 1.3204(19) . ?
N6 C17 1.360(2) . ?
C16 C17 1.377(2) . ?
C1 C2 1.378(2) . ?
N3 C2 1.361(2) . ?
C3 C8 1.391(2) . ?
C3 C4 1.396(2) . ?
C23 C22 1.389(2) . ?
C23 C25 1.502(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.503(2) . ?
C22 C21 1.382(3) . ?
C22 H22 0.9500 . ?
C4 C5 1.388(2) . ?
C4 C9 1.505(2) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C8 C7 1.392(2) . ?
C8 C10 1.504(2) . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C7 C6 1.378(3) . ?
C7 H7 0.9500 . ?
C6 H6 0.9500 . ?
C11 C12 1.527(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.518(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 S2 102.12(5) . . ?
C16 S2 S1 101.25(5) . . ?
C17 S4 C26 100.18(8) . . ?
C2 S3 C11 101.03(7) . . ?
C15 Si1 C14 110.88(10) . . ?
C15 Si1 C13 110.59(11) . . ?
C14 Si1 C13 109.26(12) . . ?
C15 Si1 C12 107.72(9) . . ?
C14 Si1 C12 108.96(9) . . ?
C13 Si1 C12 109.39(9) . . ?
C28 Si2 C29 110.32(13) . . ?
C28 Si2 C30 109.25(16) . . ?
C29 Si2 C30 110.94(12) . . ?
C28 Si2 C27 109.43(12) . . ?
C29 Si2 C27 108.66(10) . . ?
C30 Si2 C27 108.20(12) . . ?
N5 N4 C16 110.64(12) . . ?
N5 N4 C18 120.25(12) . . ?
C16 N4 C18 128.97(12) . . ?
C19 C18 C23 123.26(14) . . ?
C19 C18 N4 118.73(13) . . ?
C23 C18 N4 117.99(13) . . ?
N2 N1 C1 110.47(12) . . ?
N2 N1 C3 122.71(12) . . ?
C1 N1 C3 126.36(12) . . ?
N3 N2 N1 107.66(12) . . ?
N5 N6 C17 108.79(13) . . ?
N6 N5 N4 107.67(12) . . ?
N4 C16 C17 104.13(13) . . ?
N4 C16 S2 124.75(11) . . ?
C17 C16 S2 131.12(12) . . ?
N1 C1 C2 104.35(12) . . ?
N1 C1 S1 123.77(11) . . ?
C2 C1 S1 131.87(12) . . ?
N2 N3 C2 108.86(12) . . ?
C8 C3 C4 123.39(14) . . ?
C8 C3 N1 118.10(13) . . ?
C4 C3 N1 118.40(13) . . ?
C22 C23 C18 117.27(15) . . ?
C22 C23 C25 120.98(15) . . ?
C18 C23 C25 121.74(15) . . ?
C20 C19 C18 117.20(15) . . ?
C20 C19 C24 120.55(15) . . ?
C18 C19 C24 122.25(15) . . ?
N3 C2 C1 108.65(13) . . ?
N3 C2 S3 124.15(12) . . ?
C1 C2 S3 127.14(12) . . ?
N6 C17 C16 108.76(13) . . ?
N6 C17 S4 124.17(12) . . ?
C16 C17 S4 127.06(12) . . ?
C21 C22 C23 120.88(17) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C5 C4 C3 117.40(15) . . ?
C5 C4 C9 120.47(15) . . ?
C3 C4 C9 122.11(14) . . ?
C21 C20 C19 120.93(16) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.43(16) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C3 C8 C7 117.17(15) . . ?
C3 C8 C10 122.09(15) . . ?
C7 C8 C10 120.74(15) . . ?
C4 C5 C6 120.31(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C6 C7 C8 120.70(16) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C6 C5 120.93(17) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C11 S3 108.76(12) . . ?
C12 C11 H11A 109.9 . . ?
S3 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
S3 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 S4 109.78(12) . . ?
C27 C26 H26A 109.7 . . ?
S4 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
S4 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C27 Si2 113.49(13) . . ?
C26 C27 H27A 108.9 . . ?
Si2 C27 H27A 108.9 . . ?
C26 C27 H27B 108.9 . . ?
Si2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C11 C12 Si1 114.59(12) . . ?
C11 C12 H12A 108.6 . . ?
Si1 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
Si1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
N5 N4 C18 C19 -109.75(16) . . . . ?
C16 N4 C18 C19 75.0(2) . . . . ?
N5 N4 C18 C23 68.96(18) . . . . ?
C16 N4 C18 C23 -106.28(18) . . . . ?
C1 N1 N2 N3 -0.58(16) . . . . ?
C3 N1 N2 N3 -173.24(13) . . . . ?
C17 N6 N5 N4 1.03(16) . . . . ?
C16 N4 N5 N6 -1.36(16) . . . . ?
C18 N4 N5 N6 -177.41(12) . . . . ?
N5 N4 C16 C17 1.10(16) . . . . ?
C18 N4 C16 C17 176.71(14) . . . . ?
N5 N4 C16 S2 -178.28(10) . . . . ?
C18 N4 C16 S2 -2.7(2) . . . . ?
S1 S2 C16 N4 78.86(12) . . . . ?
S1 S2 C16 C17 -100.34(14) . . . . ?
N2 N1 C1 C2 0.15(16) . . . . ?
C3 N1 C1 C2 172.48(13) . . . . ?
N2 N1 C1 S1 179.19(10) . . . . ?
C3 N1 C1 S1 -8.5(2) . . . . ?
S2 S1 C1 N1 74.54(12) . . . . ?
S2 S1 C1 C2 -106.70(14) . . . . ?
N1 N2 N3 C2 0.78(17) . . . . ?
N2 N1 C3 C8 73.83(19) . . . . ?
C1 N1 C3 C8 -97.63(18) . . . . ?
N2 N1 C3 C4 -109.90(17) . . . . ?
C1 N1 C3 C4 78.64(19) . . . . ?
C19 C18 C23 C22 0.7(2) . . . . ?
N4 C18 C23 C22 -177.90(14) . . . . ?
C19 C18 C23 C25 179.94(15) . . . . ?
N4 C18 C23 C25 1.3(2) . . . . ?
C23 C18 C19 C20 -1.3(2) . . . . ?
N4 C18 C19 C20 177.29(14) . . . . ?
C23 C18 C19 C24 178.45(15) . . . . ?
N4 C18 C19 C24 -2.9(2) . . . . ?
N2 N3 C2 C1 -0.70(17) . . . . ?
N2 N3 C2 S3 176.71(11) . . . . ?
N1 C1 C2 N3 0.33(16) . . . . ?
S1 C1 C2 N3 -178.60(12) . . . . ?
N1 C1 C2 S3 -176.98(11) . . . . ?
S1 C1 C2 S3 4.1(2) . . . . ?
C11 S3 C2 N3 26.78(15) . . . . ?
C11 S3 C2 C1 -156.30(14) . . . . ?
N5 N6 C17 C16 -0.35(17) . . . . ?
N5 N6 C17 S4 -179.68(11) . . . . ?
N4 C16 C17 N6 -0.45(16) . . . . ?
S2 C16 C17 N6 178.87(12) . . . . ?
N4 C16 C17 S4 178.85(11) . . . . ?
S2 C16 C17 S4 -1.8(2) . . . . ?
C26 S4 C17 N6 -29.49(16) . . . . ?
C26 S4 C17 C16 151.31(15) . . . . ?
C18 C23 C22 C21 0.9(3) . . . . ?
C25 C23 C22 C21 -178.32(16) . . . . ?
C8 C3 C4 C5 3.0(2) . . . . ?
N1 C3 C4 C5 -173.06(15) . . . . ?
C8 C3 C4 C9 -175.34(15) . . . . ?
N1 C3 C4 C9 8.6(2) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
C24 C19 C20 C21 -179.46(16) . . . . ?
C23 C22 C21 C20 -1.9(3) . . . . ?
C19 C20 C21 C22 1.2(3) . . . . ?
C4 C3 C8 C7 -3.6(2) . . . . ?
N1 C3 C8 C7 172.48(15) . . . . ?
C4 C3 C8 C10 175.92(16) . . . . ?
N1 C3 C8 C10 -8.0(2) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C9 C4 C5 C6 178.30(18) . . . . ?
C3 C8 C7 C6 1.3(3) . . . . ?
C10 C8 C7 C6 -178.25(19) . . . . ?
C8 C7 C6 C5 1.5(3) . . . . ?
C4 C5 C6 C7 -2.1(3) . . . . ?
C2 S3 C11 C12 -176.27(12) . . . . ?
C17 S4 C26 C27 -170.68(14) . . . . ?
S4 C26 C27 Si2 -179.31(11) . . . . ?
C28 Si2 C27 C26 -58.5(2) . . . . ?
C29 Si2 C27 C26 -178.99(17) . . . . ?
C30 Si2 C27 C26 60.47(19) . . . . ?
S3 C11 C12 Si1 -174.52(9) . . . . ?
C15 Si1 C12 C11 -157.00(13) . . . . ?
C14 Si1 C12 C11 -36.64(16) . . . . ?
C13 Si1 C12 C11 82.74(15) . . . . ?

_refine_diff_density_max         0.341
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethyl acetate / n-hexane'
####################################################################### 
# 
# 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_is_schal173p2
_database_code_depnum_ccdc_archive 'CCDC 2145136'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
1-(2,6-Dimethylphenyl)-4,5-bis(benzylsulfanyl)-1H-1,2,3-triazole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N3 S2'
_chemical_formula_sum            'C24 H23 N3 S2'
_chemical_formula_weight         417.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   7.7879(4)
_cell_length_b                   8.0677(4)
_cell_length_c                   17.5632(8)
_cell_angle_alpha                82.267(2)
_cell_angle_beta                 84.301(2)
_cell_angle_gamma                80.255(2)
_cell_volume                     1074.38(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      31.96

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.263
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26470
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         31.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7407
_reflns_number_gt                5812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0498P)²+0.3007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7407
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.01096(4) 0.53476(4) 0.18304(2) 0.02592(7) Uani 1 1 d . . . . .
S2 S 0.26415(4) 0.32423(4) 0.33622(2) 0.03051(8) Uani 1 1 d . . . . .
N1 N 0.31138(12) 0.62785(12) 0.14718(6) 0.02350(19) Uani 1 1 d . . . . .
N2 N 0.47480(13) 0.60398(14) 0.17034(6) 0.0286(2) Uani 1 1 d . . . . .
N3 N 0.47584(13) 0.50438(14) 0.23605(6) 0.0288(2) Uani 1 1 d . . . . .
C1 C 0.20503(14) 0.54164(14) 0.19845(6) 0.0213(2) Uani 1 1 d . . . . .
C2 C 0.31340(14) 0.46308(14) 0.25489(7) 0.0237(2) Uani 1 1 d . . . . .
C3 C -0.12616(14) 0.58942(14) 0.27460(7) 0.0244(2) Uani 1 1 d . . . . .
H3A H -0.2434 0.5554 0.2789 0.029 Uiso 1 1 calc R U . . .
H3B H -0.0613 0.5239 0.3175 0.029 Uiso 1 1 calc R U . . .
C4 C -0.14661(14) 0.77396(14) 0.28301(6) 0.0230(2) Uani 1 1 d . . . . .
C5 C -0.02359(17) 0.83663(18) 0.31845(8) 0.0345(3) Uani 1 1 d . . . . .
H5 H 0.0732 0.7616 0.3388 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0419(2) 1.0085(2) 0.32417(10) 0.0444(4) Uani 1 1 d . . . . .
H6 H 0.0434 1.0511 0.3478 0.053 Uiso 1 1 calc R U . . .
C7 C -0.1831(2) 1.11801(18) 0.29570(9) 0.0420(3) Uani 1 1 d . . . . .
H7 H -0.1944 1.2358 0.2994 0.050 Uiso 1 1 calc R U . . .
C8 C -0.3083(2) 1.05633(17) 0.26184(8) 0.0373(3) Uani 1 1 d . . . . .
H8 H -0.4069 1.1313 0.2432 0.045 Uiso 1 1 calc R U . . .
C9 C -0.28967(16) 0.88502(16) 0.25515(7) 0.0292(2) Uani 1 1 d . . . . .
H9 H -0.3752 0.8430 0.2314 0.035 Uiso 1 1 calc R U . . .
C10 C 0.40348(17) 0.37538(18) 0.40472(8) 0.0340(3) Uani 1 1 d . . . . .
H10A H 0.4069 0.2874 0.4499 0.041 Uiso 1 1 calc R U . . .
H10B H 0.5239 0.3712 0.3801 0.041 Uiso 1 1 calc R U . . .
C11 C 0.34564(16) 0.54531(17) 0.43225(7) 0.0298(2) Uani 1 1 d . . . . .
C12 C 0.42296(17) 0.68427(18) 0.40042(7) 0.0333(3) Uani 1 1 d . . . . .
H12 H 0.5138 0.6716 0.3604 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3699(2) 0.84086(19) 0.42606(8) 0.0385(3) Uani 1 1 d . . . . .
H13 H 0.4236 0.9349 0.4035 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2383(2) 0.8606(2) 0.48470(9) 0.0422(3) Uani 1 1 d . . . . .
H14 H 0.2015 0.9680 0.5025 0.051 Uiso 1 1 calc R U . . .
C15 C 0.16080(19) 0.7230(2) 0.51709(8) 0.0426(3) Uani 1 1 d . . . . .
H15 H 0.0703 0.7362 0.5573 0.051 Uiso 1 1 calc R U . . .
C16 C 0.21396(17) 0.5667(2) 0.49150(8) 0.0361(3) Uani 1 1 d . . . . .
H16 H 0.1603 0.4728 0.5145 0.043 Uiso 1 1 calc R U . . .
C17 C 0.27210(15) 0.73221(15) 0.07590(7) 0.0257(2) Uani 1 1 d . . . . .
C18 C 0.25265(17) 0.65307(17) 0.01208(7) 0.0303(2) Uani 1 1 d . . . . .
C19 C 0.2198(2) 0.7565(2) -0.05680(8) 0.0409(3) Uani 1 1 d . . . . .
H19 H 0.2055 0.7071 -0.1015 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2078(2) 0.9302(2) -0.06069(9) 0.0474(4) Uani 1 1 d . . . . .
H20 H 0.1844 0.9993 -0.1079 0.057 Uiso 1 1 calc R U . . .
C21 C 0.2293(2) 1.00414(19) 0.00321(9) 0.0441(3) Uani 1 1 d . . . . .
H21 H 0.2223 1.1237 -0.0008 0.053 Uiso 1 1 calc R U . . .
C22 C 0.26114(18) 0.90709(17) 0.07362(8) 0.0327(3) Uani 1 1 d . . . . .
C23 C 0.2670(2) 0.46402(18) 0.01625(8) 0.0372(3) Uani 1 1 d . . . . .
H23A H 0.3621 0.4092 0.0480 0.056 Uiso 1 1 calc R U . . .
H23B H 0.2914 0.4303 -0.0358 0.056 Uiso 1 1 calc R U . . .
H23C H 0.1568 0.4292 0.0392 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2801(2) 0.99048(19) 0.14315(9) 0.0451(4) Uani 1 1 d . . . . .
H24A H 0.3995 1.0150 0.1416 0.068 Uiso 1 1 calc R U . . .
H24B H 0.2560 0.9145 0.1900 0.068 Uiso 1 1 calc R U . . .
H24C H 0.1971 1.0964 0.1432 0.068 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
S1 C1 1.7413(11) . ?
S1 C3 1.8319(12) . ?
S2 C2 1.7459(12) . ?
S2 C10 1.8275(14) . ?
N1 N2 1.3495(13) . ?
N1 C1 1.3634(14) . ?
N1 C17 1.4404(15) . ?
N2 N3 1.3144(15) . ?
N3 C2 1.3604(14) . ?
C1 C2 1.3829(16) . ?
C3 C4 1.4960(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3886(17) . ?
C4 C9 1.3914(16) . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.3847(18) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.497(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.3875(19) . ?
C11 C16 1.3931(18) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.3944(17) . ?
C17 C18 1.3951(17) . ?
C18 C19 1.3938(19) . ?
C18 C23 1.5027(18) . ?
C19 C20 1.381(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 H21 0.9500 . ?
C22 C24 1.502(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 101.94(5) . . ?
C2 S2 C10 101.09(6) . . ?
N2 N1 C1 110.94(9) . . ?
N2 N1 C17 119.64(9) . . ?
C1 N1 C17 129.41(10) . . ?
N3 N2 N1 107.50(9) . . ?
N2 N3 C2 108.89(10) . . ?
N1 C1 C2 103.76(9) . . ?
N1 C1 S1 122.75(8) . . ?
C2 C1 S1 133.34(9) . . ?
N3 C2 C1 108.91(10) . . ?
N3 C2 S2 122.80(9) . . ?
C1 C2 S2 128.23(9) . . ?
C4 C3 S1 113.47(8) . . ?
C4 C3 H3A 108.9 . . ?
S1 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
S1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 C9 119.21(11) . . ?
C5 C4 C3 120.64(11) . . ?
C9 C4 C3 120.15(10) . . ?
C6 C5 C4 120.04(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.38(14) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.00(13) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 119.87(13) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 120.48(12) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 S2 114.30(9) . . ?
C11 C10 H10A 108.7 . . ?
S2 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 118.43(13) . . ?
C12 C11 C10 121.10(12) . . ?
C16 C11 C10 120.46(12) . . ?
C13 C12 C11 121.04(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.97(14) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.53(15) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.48(13) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 120.54(13) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C22 C17 C18 123.34(11) . . ?
C22 C17 N1 118.19(11) . . ?
C18 C17 N1 118.44(11) . . ?
C19 C18 C17 117.34(12) . . ?
C19 C18 C23 120.62(12) . . ?
C17 C18 C23 122.04(12) . . ?
C20 C19 C18 120.56(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 120.62(14) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 121.26(14) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 116.86(12) . . ?
C21 C22 C24 120.46(13) . . ?
C17 C22 C24 122.67(12) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C1 N1 N2 N3 -0.33(13) . . . . ?
C17 N1 N2 N3 -179.68(10) . . . . ?
N1 N2 N3 C2 0.46(13) . . . . ?
N2 N1 C1 C2 0.07(12) . . . . ?
C17 N1 C1 C2 179.33(11) . . . . ?
N2 N1 C1 S1 -175.99(8) . . . . ?
C17 N1 C1 S1 3.27(17) . . . . ?
C3 S1 C1 N1 -130.67(9) . . . . ?
C3 S1 C1 C2 54.60(12) . . . . ?
N2 N3 C2 C1 -0.42(14) . . . . ?
N2 N3 C2 S2 176.92(8) . . . . ?
N1 C1 C2 N3 0.21(13) . . . . ?
S1 C1 C2 N3 175.65(9) . . . . ?
N1 C1 C2 S2 -176.95(9) . . . . ?
S1 C1 C2 S2 -1.51(18) . . . . ?
C10 S2 C2 N3 35.40(11) . . . . ?
C10 S2 C2 C1 -147.80(11) . . . . ?
C1 S1 C3 C4 75.95(9) . . . . ?
S1 C3 C4 C5 -92.47(12) . . . . ?
S1 C3 C4 C9 87.43(12) . . . . ?
C9 C4 C5 C6 -1.5(2) . . . . ?
C3 C4 C5 C6 178.42(13) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
C6 C7 C8 C9 -1.3(2) . . . . ?
C7 C8 C9 C4 0.7(2) . . . . ?
C5 C4 C9 C8 0.73(19) . . . . ?
C3 C4 C9 C8 -179.17(11) . . . . ?
C2 S2 C10 C11 70.66(11) . . . . ?
S2 C10 C11 C12 -99.14(13) . . . . ?
S2 C10 C11 C16 81.79(14) . . . . ?
C16 C11 C12 C13 -0.69(19) . . . . ?
C10 C11 C12 C13 -179.78(12) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C15 C16 C11 -0.5(2) . . . . ?
C12 C11 C16 C15 0.74(19) . . . . ?
C10 C11 C16 C15 179.83(12) . . . . ?
N2 N1 C17 C22 -73.08(15) . . . . ?
C1 N1 C17 C22 107.71(14) . . . . ?
N2 N1 C17 C18 104.85(13) . . . . ?
C1 N1 C17 C18 -74.35(16) . . . . ?
C22 C17 C18 C19 -0.3(2) . . . . ?
N1 C17 C18 C19 -178.16(11) . . . . ?
C22 C17 C18 C23 179.38(12) . . . . ?
N1 C17 C18 C23 1.56(18) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C23 C18 C19 C20 -179.58(15) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 -0.9(3) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C20 C21 C22 C24 -178.56(16) . . . . ?
C18 C17 C22 C21 -0.1(2) . . . . ?
N1 C17 C22 C21 177.74(12) . . . . ?
C18 C17 C22 C24 179.18(14) . . . . ?
N1 C17 C22 C24 -3.0(2) . . . . ?

_refine_diff_density_max         0.374
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.049



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane / ethyl acetate'
####################################################################### 
# 
# 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_is_schal171b
_database_code_depnum_ccdc_archive 'CCDC 2145137'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
1-Benzyl-4,5-bis(benzylsulfanyl)-1H-1,2,3-triazole
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H21 N3 S2'
_chemical_formula_sum            'C23 H21 N3 S2'
_chemical_formula_weight         403.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   8.5292(5)
_cell_length_b                   8.8087(6)
_cell_length_c                   15.2170(10)
_cell_angle_alpha                82.215(2)
_cell_angle_beta                 75.818(2)
_cell_angle_gamma                67.935(2)
_cell_volume                     1026.04(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6553
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      31.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6885
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex Kappa II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25599
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.498
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6539
_reflns_number_gt                5073
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex v7.51a'
_computing_cell_refinement       'Bruker Apex v7.51a'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms  were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups) or 0.99 (methylene groups) and with 
 Uiso(H) = 1.5 times Ueq(C) (methyl groups) or with 
 Uiso(H) = 1.2 times Ueq(C) (methylene groups). 
 Torsion angles of all methyl groups were allowed to refine.
 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+0.2018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6539
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.02273(4) 0.20535(4) 0.29260(2) 0.02660(8) Uani 1 1 d . . . . .
S2 S 0.23735(4) -0.21661(5) 0.35592(3) 0.03717(10) Uani 1 1 d . . . . .
N1 N 0.06049(12) 0.02933(12) 0.14905(7) 0.0225(2) Uani 1 1 d . . . . .
N2 N 0.11661(15) -0.12387(13) 0.12164(8) 0.0297(2) Uani 1 1 d . . . . .
N3 N 0.17967(14) -0.22463(13) 0.18716(8) 0.0317(2) Uani 1 1 d . . . . .
C1 C 0.08577(14) 0.02933(14) 0.23371(8) 0.0223(2) Uani 1 1 d . . . . .
C2 C 0.16223(14) -0.13447(15) 0.25683(9) 0.0256(2) Uani 1 1 d . . . . .
C3 C -0.18574(16) 0.20327(16) 0.36234(8) 0.0273(3) Uani 1 1 d . . . . .
H3A H -0.1643 0.1065 0.4054 0.033 Uiso 1 1 calc R U . . .
H3B H -0.2416 0.3026 0.3983 0.033 Uiso 1 1 calc R U . . .
C4 C -0.30663(14) 0.19803(15) 0.30713(8) 0.0236(2) Uani 1 1 d . . . . .
C5 C -0.31153(16) 0.04834(15) 0.29214(9) 0.0271(3) Uani 1 1 d . . . . .
H5 H -0.2405 -0.0495 0.3184 0.033 Uiso 1 1 calc R U . . .
C6 C -0.41854(18) 0.03974(18) 0.23940(10) 0.0335(3) Uani 1 1 d . . . . .
H6 H -0.4207 -0.0637 0.2297 0.040 Uiso 1 1 calc R U . . .
C7 C -0.52274(17) 0.18147(18) 0.20060(10) 0.0346(3) Uani 1 1 d . . . . .
H7 H -0.5952 0.1755 0.1637 0.042 Uiso 1 1 calc R U . . .
C8 C -0.52028(17) 0.33084(18) 0.21601(9) 0.0338(3) Uani 1 1 d . . . . .
H8 H -0.5930 0.4285 0.1905 0.041 Uiso 1 1 calc R U . . .
C9 C -0.41267(17) 0.34003(16) 0.26842(9) 0.0302(3) Uani 1 1 d . . . . .
H9 H -0.4111 0.4437 0.2780 0.036 Uiso 1 1 calc R U . . .
C10 C 0.15768(17) -0.38525(17) 0.38623(11) 0.0364(3) Uani 1 1 d . . . . .
H10A H 0.1987 -0.4559 0.3338 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2084 -0.4522 0.4370 0.044 Uiso 1 1 calc R U . . .
C11 C -0.03567(15) -0.33312(14) 0.41359(8) 0.0250(2) Uani 1 1 d . . . . .
C12 C -0.12754(19) -0.37716(15) 0.36504(10) 0.0338(3) Uani 1 1 d . . . . .
H12 H -0.0683 -0.4388 0.3125 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3067(2) -0.33194(17) 0.39246(12) 0.0412(4) Uani 1 1 d . . . . .
H13 H -0.3690 -0.3631 0.3588 0.049 Uiso 1 1 calc R U . . .
C14 C -0.39312(18) -0.24247(18) 0.46803(12) 0.0409(4) Uani 1 1 d . . . . .
H14 H -0.5152 -0.2116 0.4866 0.049 Uiso 1 1 calc R U . . .
C15 C -0.30309(19) -0.19761(18) 0.51679(10) 0.0384(3) Uani 1 1 d . . . . .
H15 H -0.3631 -0.1360 0.5693 0.046 Uiso 1 1 calc R U . . .
C16 C -0.12572(17) -0.24173(17) 0.48990(9) 0.0308(3) Uani 1 1 d . . . . .
H16 H -0.0645 -0.2094 0.5238 0.037 Uiso 1 1 calc R U . . .
C17 C -0.00458(15) 0.17079(15) 0.08768(8) 0.0252(2) Uani 1 1 d . . . . .
H17A H -0.1066 0.2553 0.1219 0.030 Uiso 1 1 calc R U . . .
H17B H -0.0416 0.1361 0.0394 0.030 Uiso 1 1 calc R U . . .
C18 C 0.13235(16) 0.24265(15) 0.04533(8) 0.0252(2) Uani 1 1 d . . . . .
C19 C 0.11954(18) 0.39371(16) 0.06974(9) 0.0304(3) Uani 1 1 d . . . . .
H19 H 0.0230 0.4528 0.1139 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2465(2) 0.45899(18) 0.03012(11) 0.0388(3) Uani 1 1 d . . . . .
H20 H 0.2364 0.5630 0.0466 0.047 Uiso 1 1 calc R U . . .
C21 C 0.3877(2) 0.3724(2) -0.03344(11) 0.0452(4) Uani 1 1 d . . . . .
H21 H 0.4753 0.4166 -0.0604 0.054 Uiso 1 1 calc R U . . .
C22 C 0.4016(2) 0.2225(2) -0.05783(12) 0.0490(4) Uani 1 1 d . . . . .
H22 H 0.4991 0.1631 -0.1015 0.059 Uiso 1 1 calc R U . . .
C23 C 0.27446(19) 0.15792(19) -0.01910(10) 0.0375(3) Uani 1 1 d . . . . .
H23 H 0.2844 0.0547 -0.0367 0.045 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
S1 C1 1.7349(12) . ?
S1 C3 1.8392(13) . ?
S2 C2 1.7428(13) . ?
S2 C10 1.8167(15) . ?
N1 N2 1.3393(14) . ?
N1 C1 1.3574(15) . ?
N1 C17 1.4670(16) . ?
N2 N3 1.3173(17) . ?
N3 C2 1.3561(17) . ?
C1 C2 1.3780(17) . ?
C3 C4 1.4972(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.3856(17) . ?
C4 C9 1.3933(17) . ?
C5 C6 1.3822(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.5001(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.378(2) . ?
C11 C16 1.3922(18) . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3803(19) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.5021(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.3870(18) . ?
C18 C19 1.3875(18) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C3 99.69(6) . . ?
C2 S2 C10 101.57(7) . . ?
N2 N1 C1 110.95(10) . . ?
N2 N1 C17 120.76(10) . . ?
C1 N1 C17 128.11(10) . . ?
N3 N2 N1 107.72(10) . . ?
N2 N3 C2 108.45(10) . . ?
N1 C1 C2 103.91(10) . . ?
N1 C1 S1 123.87(9) . . ?
C2 C1 S1 132.20(10) . . ?
N3 C2 C1 108.97(11) . . ?
N3 C2 S2 124.25(10) . . ?
C1 C2 S2 126.68(10) . . ?
C4 C3 S1 112.96(8) . . ?
C4 C3 H3A 109.0 . . ?
S1 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
S1 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C9 118.65(12) . . ?
C5 C4 C3 119.60(11) . . ?
C9 C4 C3 121.74(12) . . ?
C6 C5 C4 120.75(12) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.24(13) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.41(13) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.56(12) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 120.38(12) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 S2 114.33(9) . . ?
C11 C10 H10A 108.7 . . ?
S2 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
S2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C12 C11 C16 118.61(12) . . ?
C12 C11 C10 120.92(12) . . ?
C16 C11 C10 120.46(13) . . ?
C11 C12 C13 120.48(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.08(14) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.96(13) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.24(13) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.62(13) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N1 C17 C18 110.97(10) . . ?
N1 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
N1 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C23 C18 C19 118.93(13) . . ?
C23 C18 C17 120.10(12) . . ?
C19 C18 C17 120.97(11) . . ?
C20 C19 C18 120.48(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.80(14) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.10(15) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.21(15) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.47(14) . . ?
C22 C23 H23 119.8 . . ?
C18 C23 H23 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 N2 N3 -0.43(13) . . . . ?
C17 N1 N2 N3 175.07(10) . . . . ?
N1 N2 N3 C2 0.41(14) . . . . ?
N2 N1 C1 C2 0.27(13) . . . . ?
C17 N1 C1 C2 -174.81(11) . . . . ?
N2 N1 C1 S1 -177.89(9) . . . . ?
C17 N1 C1 S1 7.03(17) . . . . ?
C3 S1 C1 N1 96.74(11) . . . . ?
C3 S1 C1 C2 -80.85(13) . . . . ?
N2 N3 C2 C1 -0.25(14) . . . . ?
N2 N3 C2 S2 -176.94(9) . . . . ?
N1 C1 C2 N3 -0.01(13) . . . . ?
S1 C1 C2 N3 177.93(10) . . . . ?
N1 C1 C2 S2 176.57(9) . . . . ?
S1 C1 C2 S2 -5.49(18) . . . . ?
C10 S2 C2 N3 -47.63(12) . . . . ?
C10 S2 C2 C1 136.27(11) . . . . ?
C1 S1 C3 C4 -55.68(10) . . . . ?
S1 C3 C4 C5 94.10(12) . . . . ?
S1 C3 C4 C9 -84.50(12) . . . . ?
C9 C4 C5 C6 0.41(18) . . . . ?
C3 C4 C5 C6 -178.24(11) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C8 -0.8(2) . . . . ?
C6 C7 C8 C9 1.1(2) . . . . ?
C7 C8 C9 C4 -0.7(2) . . . . ?
C5 C4 C9 C8 -0.08(19) . . . . ?
C3 C4 C9 C8 178.54(11) . . . . ?
C2 S2 C10 C11 -67.07(12) . . . . ?
S2 C10 C11 C12 118.47(13) . . . . ?
S2 C10 C11 C16 -62.83(16) . . . . ?
C16 C11 C12 C13 -0.5(2) . . . . ?
C10 C11 C12 C13 178.23(12) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C14 C15 C16 C11 -0.5(2) . . . . ?
C12 C11 C16 C15 0.6(2) . . . . ?
C10 C11 C16 C15 -178.11(12) . . . . ?
N2 N1 C17 C18 -98.89(13) . . . . ?
C1 N1 C17 C18 75.76(14) . . . . ?
N1 C17 C18 C23 70.66(15) . . . . ?
N1 C17 C18 C19 -109.25(13) . . . . ?
C23 C18 C19 C20 0.2(2) . . . . ?
C17 C18 C19 C20 -179.88(12) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C19 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C19 C18 C23 C22 0.4(2) . . . . ?
C17 C18 C23 C22 -179.48(14) . . . . ?

_refine_diff_density_max         0.293
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
####################################################################### 
# 
# 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_is_schal159
_database_code_depnum_ccdc_archive 'CCDC 2145138'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'[Bis(η5-cyclopentadienyl)(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5-dithiolato)- titanium(IV)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H19 N3 S2 Ti'
_chemical_formula_sum            'C20 H19 N3 S2 Ti'
_chemical_formula_weight         413.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   7.7274(5)
_cell_length_b                   8.8234(5)
_cell_length_c                   14.3988(8)
_cell_angle_alpha                99.292(3)
_cell_angle_beta                 102.649(3)
_cell_angle_gamma                93.060(3)
_cell_volume                     941.32(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6655
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.20

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             428
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.685
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26305
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.541
_diffrn_reflns_theta_max         30.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5722
_reflns_number_gt                3910
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+0.3197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5722
_refine_ls_number_parameters     283
_refine_ls_number_restraints     278
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Ti1 Ti 0.69880(4) 0.63067(4) 0.33917(2) 0.02223(8) Uani 1 1 d . . . . .
S1 S 0.95704(6) 0.52686(5) 0.28327(3) 0.02410(10) Uani 1 1 d . . . . .
S2 S 0.66618(7) 0.39349(5) 0.40164(4) 0.02986(12) Uani 1 1 d . . . . .
N1 N 0.87199(19) 0.21979(16) 0.19247(11) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.7674(2) 0.09356(17) 0.19866(12) 0.0302(4) Uani 1 1 d . . . . .
N3 N 0.6801(2) 0.13549(17) 0.26574(12) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.8538(2) 0.34274(19) 0.25874(13) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.7304(2) 0.2866(2) 0.30511(13) 0.0239(4) Uani 1 1 d . . . . .
C3 C 0.9964(2) 0.2026(2) 0.13112(13) 0.0244(4) Uani 1 1 d . . . . .
C4 C 1.1495(3) 0.1308(2) 0.16189(14) 0.0283(4) Uani 1 1 d . . . . .
C5 C 1.2660(3) 0.1101(2) 0.10064(15) 0.0340(5) Uani 1 1 d . . . . .
H5 H 1.3719 0.0619 0.1197 0.041 Uiso 1 1 calc R U . . .
C6 C 1.2299(3) 0.1585(2) 0.01265(15) 0.0357(5) Uani 1 1 d . . . . .
H6 H 1.3102 0.1426 -0.0286 0.043 Uiso 1 1 calc R U . . .
C7 C 1.0775(3) 0.2301(2) -0.01571(15) 0.0352(5) Uani 1 1 d . . . . .
H7 H 1.0543 0.2634 -0.0764 0.042 Uiso 1 1 calc R U . . .
C8 C 0.9573(3) 0.2543(2) 0.04326(14) 0.0297(4) Uani 1 1 d . . . . .
C9 C 1.1885(3) 0.0736(3) 0.25648(16) 0.0427(5) Uani 1 1 d . . . . .
H9A H 1.1384 -0.0338 0.2464 0.064 Uiso 1 1 calc R U . . .
H9B H 1.1349 0.1374 0.3029 0.064 Uiso 1 1 calc R U . . .
H9C H 1.3177 0.0798 0.2818 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7895(3) 0.3282(3) 0.01099(16) 0.0438(5) Uani 1 1 d . . . . .
H10A H 0.6865 0.2587 0.0114 0.066 Uiso 1 1 calc R U . . .
H10B H 0.7815 0.3487 -0.0546 0.066 Uiso 1 1 calc R U . . .
H10C H 0.7907 0.4254 0.0551 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4052(2) 0.5301(2) 0.24400(16) 0.0333(4) Uani 1 1 d . . . . .
H11 H 0.3246 0.4507 0.2600 0.040 Uiso 1 1 calc R U . . .
C12 C 0.5211(2) 0.5013(2) 0.18316(15) 0.0314(4) Uani 1 1 d . . . . .
H12 H 0.5385 0.3979 0.1481 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5959(3) 0.6439(3) 0.17196(15) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.6732 0.6591 0.1263 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5262(3) 0.7603(2) 0.22590(16) 0.0354(5) Uani 1 1 d . . . . .
H14 H 0.5422 0.8730 0.2242 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4086(2) 0.6900(2) 0.27197(16) 0.0344(5) Uani 1 1 d . . . . .
H15 H 0.3271 0.7442 0.3086 0.041 Uiso 1 1 calc R U . . .
C16A C 0.8545(5) 0.8781(3) 0.4032(2) 0.0309(7) Uani 0.731(5) 1 d . U P A 1
H16A H 0.8995 0.9494 0.3647 0.037 Uiso 0.731(5) 1 calc R U P A 1
C17A C 0.6887(5) 0.8790(4) 0.4278(3) 0.0337(8) Uani 0.731(5) 1 d . U P A 1
H17A H 0.5967 0.9521 0.4117 0.040 Uiso 0.731(5) 1 calc R U P A 1
C18A C 0.6864(6) 0.7705(5) 0.4898(3) 0.0401(8) Uani 0.731(5) 1 d . U P A 1
H18A H 0.5912 0.7538 0.5252 0.048 Uiso 0.731(5) 1 calc R U P A 1
C19A C 0.8512(6) 0.7074(5) 0.5049(3) 0.0387(9) Uani 0.731(5) 1 d . U P A 1
H19A H 0.8918 0.6367 0.5514 0.046 Uiso 0.731(5) 1 calc R U P A 1
C20A C 0.9549(4) 0.7744(4) 0.4517(3) 0.0316(7) Uani 0.731(5) 1 d . U P A 1
H20A H 1.0823 0.7581 0.4523 0.038 Uiso 0.731(5) 1 calc R U P A 1
C16B C 0.7616(17) 0.8870(12) 0.4201(8) 0.0370(13) Uani 0.269(5) 1 d . U P A 2
H16B H 0.7343 0.9692 0.3857 0.044 Uiso 0.269(5) 1 calc R U P A 2
C17B C 0.6432(15) 0.8129(12) 0.4678(8) 0.0350(13) Uani 0.269(5) 1 d . U P A 2
H17B H 0.5244 0.8331 0.4696 0.042 Uiso 0.269(5) 1 calc R U P A 2
C18B C 0.7420(14) 0.7063(11) 0.5098(6) 0.0322(12) Uani 0.269(5) 1 d . U P A 2
H18B H 0.7015 0.6378 0.5467 0.039 Uiso 0.269(5) 1 calc R U P A 2
C19B C 0.9079(14) 0.7144(16) 0.4903(9) 0.0354(13) Uani 0.269(5) 1 d . U P A 2
H19B H 1.0022 0.6554 0.5132 0.042 Uiso 0.269(5) 1 calc R U P A 2
C20B C 0.9142(15) 0.8224(14) 0.4320(8) 0.0380(13) Uani 0.269(5) 1 d . U P A 2
H20B H 1.0114 0.8467 0.4048 0.046 Uiso 0.269(5) 1 calc R U P A 2


_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
Ti1 C20B 2.327(10) . ?
Ti1 C18A 2.340(3) . ?
Ti1 C16B 2.344(10) . ?
Ti1 C14 2.3578(19) . ?
Ti1 C15 2.3617(19) . ?
Ti1 C17A 2.365(3) . ?
Ti1 C16A 2.377(3) . ?
Ti1 C17B 2.378(10) . ?
Ti1 C18B 2.384(8) . ?
Ti1 C19B 2.388(12) . ?
Ti1 C19A 2.388(4) . ?
Ti1 C13 2.388(2) . ?
S1 C1 1.7185(17) . ?
S2 C2 1.7307(19) . ?
N1 C1 1.359(2) . ?
N1 N2 1.367(2) . ?
N1 C3 1.440(2) . ?
N2 N3 1.312(2) . ?
N3 C2 1.362(2) . ?
C1 C2 1.391(2) . ?
C3 C8 1.391(3) . ?
C3 C4 1.392(3) . ?
C4 C5 1.391(3) . ?
C4 C9 1.503(3) . ?
C5 C6 1.378(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.499(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(3) . ?
C11 C15 1.400(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.404(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.390(3) . ?
C13 H13 1.0000 . ?
C14 C15 1.410(3) . ?
C14 H14 1.0000 . ?
C15 H15 1.0000 . ?
C16A C17A 1.402(4) . ?
C16A C20A 1.404(4) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.413(6) . ?
C17A H17A 1.0000 . ?
C18A C19A 1.404(6) . ?
C18A H18A 1.0000 . ?
C19A C20A 1.395(5) . ?
C19A H19A 1.0000 . ?
C20A H20A 1.0000 . ?
C16B C20B 1.327(15) . ?
C16B C17B 1.446(16) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.375(12) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.372(13) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.373(17) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20B Ti1 C16B 33.0(4) . . ?
C20B Ti1 C14 103.3(4) . . ?
C18A Ti1 C14 104.50(13) . . ?
C16B Ti1 C14 78.9(3) . . ?
C20B Ti1 C15 120.9(3) . . ?
C18A Ti1 C15 90.35(13) . . ?
C16B Ti1 C15 88.4(3) . . ?
C14 Ti1 C15 34.77(7) . . ?
C18A Ti1 C17A 34.94(14) . . ?
C14 Ti1 C17A 75.71(10) . . ?
C15 Ti1 C17A 77.63(10) . . ?
C18A Ti1 C16A 57.22(12) . . ?
C14 Ti1 C16A 84.12(10) . . ?
C15 Ti1 C16A 102.86(11) . . ?
C17A Ti1 C16A 34.39(11) . . ?
C20B Ti1 C17B 57.5(4) . . ?
C16B Ti1 C17B 35.7(4) . . ?
C14 Ti1 C17B 90.0(3) . . ?
C15 Ti1 C17B 78.4(2) . . ?
C20B Ti1 C18B 56.4(4) . . ?
C16B Ti1 C18B 56.2(4) . . ?
C14 Ti1 C18B 123.5(3) . . ?
C15 Ti1 C18B 105.8(3) . . ?
C17B Ti1 C18B 33.6(3) . . ?
C20B Ti1 C19B 33.8(4) . . ?
C16B Ti1 C19B 55.1(4) . . ?
C14 Ti1 C19B 133.8(4) . . ?
C15 Ti1 C19B 134.5(3) . . ?
C17B Ti1 C19B 56.1(4) . . ?
C18B Ti1 C19B 33.4(3) . . ?
C18A Ti1 C19A 34.53(15) . . ?
C14 Ti1 C19A 133.23(12) . . ?
C15 Ti1 C19A 124.83(13) . . ?
C17A Ti1 C19A 57.56(14) . . ?
C16A Ti1 C19A 56.81(13) . . ?
C20B Ti1 C13 117.2(3) . . ?
C18A Ti1 C13 138.47(13) . . ?
C16B Ti1 C13 105.7(3) . . ?
C14 Ti1 C13 34.06(7) . . ?
C15 Ti1 C13 56.90(7) . . ?
C17A Ti1 C13 107.00(11) . . ?
C16A Ti1 C13 102.32(10) . . ?
C17B Ti1 C13 123.9(3) . . ?
C18B Ti1 C13 157.5(3) . . ?
C19B Ti1 C13 150.0(4) . . ?
C19A Ti1 C13 159.06(11) . . ?
C1 S1 Ti1 90.87(6) . . ?
C2 S2 Ti1 91.81(6) . . ?
C1 N1 N2 110.27(14) . . ?
C1 N1 C3 129.67(14) . . ?
N2 N1 C3 119.47(14) . . ?
N3 N2 N1 107.76(14) . . ?
N2 N3 C2 108.93(15) . . ?
N1 C1 C2 104.23(15) . . ?
N1 C1 S1 129.48(13) . . ?
C2 C1 S1 126.29(14) . . ?
N3 C2 C1 108.79(16) . . ?
N3 C2 S2 127.24(14) . . ?
C1 C2 S2 123.86(14) . . ?
C8 C3 C4 122.89(18) . . ?
C8 C3 N1 119.12(16) . . ?
C4 C3 N1 117.97(17) . . ?
C5 C4 C3 117.56(18) . . ?
C5 C4 C9 120.21(18) . . ?
C3 C4 C9 122.22(18) . . ?
C6 C5 C4 120.89(19) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.25(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C3 C8 C7 117.38(18) . . ?
C3 C8 C10 121.73(18) . . ?
C7 C8 C10 120.86(19) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.36(18) . . ?
C12 C11 Ti1 73.70(11) . . ?
C15 C11 Ti1 70.81(11) . . ?
C12 C11 H11 125.7 . . ?
C15 C11 H11 125.7 . . ?
Ti1 C11 H11 125.7 . . ?
C11 C12 C13 107.96(18) . . ?
C11 C12 Ti1 72.96(12) . . ?
C13 C12 Ti1 71.57(11) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
Ti1 C12 H12 125.9 . . ?
C14 C13 C12 108.26(18) . . ?
C14 C13 Ti1 71.76(12) . . ?
C12 C13 Ti1 74.54(12) . . ?
C14 C13 H13 125.6 . . ?
C12 C13 H13 125.6 . . ?
Ti1 C13 H13 125.6 . . ?
C13 C14 C15 107.81(17) . . ?
C13 C14 Ti1 74.18(11) . . ?
C15 C14 Ti1 72.76(11) . . ?
C13 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
Ti1 C14 H14 125.8 . . ?
C11 C15 C14 107.60(19) . . ?
C11 C15 Ti1 75.15(11) . . ?
C14 C15 Ti1 72.46(11) . . ?
C11 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
Ti1 C15 H15 125.8 . . ?
C17A C16A C20A 108.7(3) . . ?
C17A C16A Ti1 72.35(17) . . ?
C20A C16A Ti1 74.32(17) . . ?
C17A C16A H16A 125.4 . . ?
C20A C16A H16A 125.4 . . ?
Ti1 C16A H16A 125.4 . . ?
C16A C17A C18A 106.7(3) . . ?
C16A C17A Ti1 73.25(17) . . ?
C18A C17A Ti1 71.55(19) . . ?
C16A C17A H17A 126.4 . . ?
C18A C17A H17A 126.4 . . ?
Ti1 C17A H17A 126.4 . . ?
C19A C18A C17A 108.7(3) . . ?
C19A C18A Ti1 74.6(2) . . ?
C17A C18A Ti1 73.51(19) . . ?
C19A C18A H18A 125.3 . . ?
C17A C18A H18A 125.3 . . ?
Ti1 C18A H18A 125.3 . . ?
C20A C19A C18A 107.7(3) . . ?
C20A C19A Ti1 74.01(19) . . ?
C18A C19A Ti1 70.8(2) . . ?
C20A C19A H19A 126.0 . . ?
C18A C19A H19A 126.0 . . ?
Ti1 C19A H19A 126.0 . . ?
C19A C20A C16A 108.2(3) . . ?
C19A C20A Ti1 72.2(2) . . ?
C16A C20A Ti1 71.60(16) . . ?
C19A C20A H20A 125.8 . . ?
C16A C20A H20A 125.8 . . ?
Ti1 C20A H20A 125.8 . . ?
C20B C16B C17B 109.4(9) . . ?
C20B C16B Ti1 72.8(6) . . ?
C17B C16B Ti1 73.5(6) . . ?
C20B C16B H16B 125.3 . . ?
C17B C16B H16B 125.3 . . ?
Ti1 C16B H16B 120.1 . . ?
C18B C17B C16B 104.2(10) . . ?
C18B C17B Ti1 73.4(6) . . ?
C16B C17B Ti1 70.9(6) . . ?
C18B C17B H17B 127.9 . . ?
C16B C17B H17B 127.9 . . ?
Ti1 C17B H17B 119.9 . . ?
C19B C18B C17B 109.5(12) . . ?
C19B C18B Ti1 73.5(7) . . ?
C17B C18B Ti1 73.0(6) . . ?
C19B C18B H18B 125.3 . . ?
C17B C18B H18B 125.3 . . ?
Ti1 C18B H18B 120.0 . . ?
C18B C19B C20B 108.4(11) . . ?
C18B C19B Ti1 73.1(6) . . ?
C20B C19B Ti1 70.6(6) . . ?
C18B C19B H19B 125.8 . . ?
C20B C19B H19B 125.8 . . ?
Ti1 C19B H19B 122.1 . . ?
C16B C20B C19B 108.4(10) . . ?
C16B C20B Ti1 74.2(6) . . ?
C19B C20B Ti1 75.5(6) . . ?
C16B C20B H20B 125.8 . . ?
C19B C20B H20B 125.8 . . ?
Ti1 C20B H20B 116.5 . . ?

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
C1 N1 N2 N3 1.64(19) . . . . ?
C3 N1 N2 N3 173.64(15) . . . . ?
N1 N2 N3 C2 -1.62(19) . . . . ?
N2 N1 C1 C2 -0.96(19) . . . . ?
C3 N1 C1 C2 -171.90(17) . . . . ?
N2 N1 C1 S1 178.63(13) . . . . ?
C3 N1 C1 S1 7.7(3) . . . . ?
Ti1 S1 C1 N1 151.92(16) . . . . ?
Ti1 S1 C1 C2 -28.57(16) . . . . ?
N2 N3 C2 C1 1.0(2) . . . . ?
N2 N3 C2 S2 -175.24(14) . . . . ?
N1 C1 C2 N3 -0.03(19) . . . . ?
S1 C1 C2 N3 -179.64(13) . . . . ?
N1 C1 C2 S2 176.41(13) . . . . ?
S1 C1 C2 S2 -3.2(2) . . . . ?
Ti1 S2 C2 N3 -150.94(16) . . . . ?
Ti1 S2 C2 C1 33.29(15) . . . . ?
C1 N1 C3 C8 -84.9(2) . . . . ?
N2 N1 C3 C8 104.91(19) . . . . ?
C1 N1 C3 C4 96.7(2) . . . . ?
N2 N1 C3 C4 -73.5(2) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
N1 C3 C4 C5 177.90(16) . . . . ?
C8 C3 C4 C9 -179.12(19) . . . . ?
N1 C3 C4 C9 -0.8(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C9 C4 C5 C6 178.41(19) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C5 C6 C7 C8 -0.3(3) . . . . ?
C4 C3 C8 C7 0.8(3) . . . . ?
N1 C3 C8 C7 -177.51(16) . . . . ?
C4 C3 C8 C10 178.63(19) . . . . ?
N1 C3 C8 C10 0.3(3) . . . . ?
C6 C7 C8 C3 -0.4(3) . . . . ?
C6 C7 C8 C10 -178.29(19) . . . . ?
C15 C11 C12 C13 -0.7(2) . . . . ?
Ti1 C11 C12 C13 -63.45(13) . . . . ?
C15 C11 C12 Ti1 62.75(14) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
Ti1 C12 C13 C14 -64.33(14) . . . . ?
C11 C12 C13 Ti1 64.36(14) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
Ti1 C13 C14 C15 -65.51(14) . . . . ?
C12 C13 C14 Ti1 66.16(14) . . . . ?
C12 C11 C15 C14 1.1(2) . . . . ?
Ti1 C11 C15 C14 65.72(14) . . . . ?
C12 C11 C15 Ti1 -64.62(14) . . . . ?
C13 C14 C15 C11 -1.1(2) . . . . ?
Ti1 C14 C15 C11 -67.52(14) . . . . ?
C13 C14 C15 Ti1 66.45(14) . . . . ?
C20A C16A C17A C18A -1.8(3) . . . . ?
Ti1 C16A C17A C18A 64.2(2) . . . . ?
C20A C16A C17A Ti1 -66.0(2) . . . . ?
C16A C17A C18A C19A 1.6(4) . . . . ?
Ti1 C17A C18A C19A 66.9(3) . . . . ?
C16A C17A C18A Ti1 -65.3(2) . . . . ?
C17A C18A C19A C20A -0.8(4) . . . . ?
Ti1 C18A C19A C20A 65.4(2) . . . . ?
C17A C18A C19A Ti1 -66.2(2) . . . . ?
C18A C19A C20A C16A -0.3(4) . . . . ?
Ti1 C19A C20A C16A 63.0(2) . . . . ?
C18A C19A C20A Ti1 -63.3(2) . . . . ?
C17A C16A C20A C19A 1.3(3) . . . . ?
Ti1 C16A C20A C19A -63.4(2) . . . . ?
C17A C16A C20A Ti1 64.7(2) . . . . ?
C20B C16B C17B C18B 2.0(12) . . . . ?
Ti1 C16B C17B C18B 66.5(7) . . . . ?
C20B C16B C17B Ti1 -64.4(8) . . . . ?
C16B C17B C18B C19B 0.3(11) . . . . ?
Ti1 C17B C18B C19B 64.9(8) . . . . ?
C16B C17B C18B Ti1 -64.6(7) . . . . ?
C17B C18B C19B C20B -2.4(12) . . . . ?
Ti1 C18B C19B C20B 62.2(8) . . . . ?
C17B C18B C19B Ti1 -64.6(7) . . . . ?
C17B C16B C20B C19B -3.5(12) . . . . ?
Ti1 C16B C20B C19B -68.4(8) . . . . ?
C17B C16B C20B Ti1 64.9(7) . . . . ?
C18B C19B C20B C16B 3.7(13) . . . . ?
Ti1 C19B C20B C16B 67.5(8) . . . . ?
C18B C19B C20B Ti1 -63.8(8) . . . . ?

_refine_diff_density_max         0.356
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.064



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-pentane / dichloromethane'
####################################################################### 
# 
# 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_is_schal182
_database_code_depnum_ccdc_archive 'CCDC 2145139'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'[(1,2-Bis(diphenylphosphino)ethane)(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5-dithiolato)nickel(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 N3 Ni P2 S2'
_chemical_formula_sum            'C36 H33 N3 Ni P2 S2'
_chemical_formula_weight         692.42

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'
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'

#==============================================================================

# CRYSTAL DATA

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

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

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

_cell_length_a                   9.3214(7)
_cell_length_b                   11.2004(9)
_cell_length_c                   17.4208(15)
_cell_angle_alpha                73.090(4)
_cell_angle_beta                 85.479(4)
_cell_angle_gamma                67.171(4)
_cell_volume                     1602.6(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9162
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      32.27

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.867
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_T_max  0.8596
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius Apex-X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52898
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.372
_diffrn_reflns_theta_max         32.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11572
_reflns_number_gt                8994
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+0.7276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11572
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0882
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
N1 N 0.20159(17) 1.39840(13) 0.21600(8) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.20239(18) 1.45099(13) 0.27738(9) 0.0320(3) Uani 1 1 d . . . . .
N3 N 0.23965(17) 1.35160(13) 0.34375(9) 0.0299(3) Uani 1 1 d . . . . .
P1 P 0.39965(4) 0.78166(4) 0.39763(2) 0.02237(8) Uani 1 1 d . . . . .
P2 P 0.25908(5) 0.85509(4) 0.23417(2) 0.02460(8) Uani 1 1 d . . . . .
S1 S 0.30909(5) 1.07437(4) 0.39009(2) 0.02766(8) Uani 1 1 d . . . . .
S2 S 0.25542(5) 1.14433(4) 0.19633(2) 0.02923(9) Uani 1 1 d . . . . .
Ni1 Ni 0.30764(2) 0.96834(2) 0.30307(2) 0.02254(5) Uani 1 1 d . . . . .
C1 C 0.26262(17) 1.23577(14) 0.32537(10) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.23846(18) 1.26304(14) 0.24458(9) 0.0248(3) Uani 1 1 d . . . . .
C3 C 0.1614(2) 1.48742(15) 0.13673(10) 0.0330(3) Uani 1 1 d . . . . .
C4 C 0.0086(2) 1.53831(19) 0.10836(12) 0.0423(4) Uani 1 1 d . . . . .
C5 C -0.0284(3) 1.6337(2) 0.03345(14) 0.0593(6) Uani 1 1 d . . . . .
H5 H -0.1318 1.6698 0.0116 0.071 Uiso 1 1 calc R U . . .
C6 C 0.0802(4) 1.6766(2) -0.00942(14) 0.0643(7) Uani 1 1 d . . . . .
H6 H 0.0512 1.7435 -0.0598 0.077 Uiso 1 1 calc R U . . .
C7 C 0.2301(3) 1.6238(2) 0.01985(14) 0.0574(6) Uani 1 1 d . . . . .
H7 H 0.3045 1.6542 -0.0109 0.069 Uiso 1 1 calc R U . . .
C8 C 0.2765(3) 1.52652(19) 0.09360(12) 0.0419(4) Uani 1 1 d . . . . .
C9 C -0.1092(3) 1.4920(3) 0.15722(15) 0.0548(5) Uani 1 1 d . . . . .
H9A H -0.0783 1.3949 0.1652 0.082 Uiso 1 1 calc R U . . .
H9B H -0.2113 1.5410 0.1290 0.082 Uiso 1 1 calc R U . . .
H9C H -0.1152 1.5097 0.2095 0.082 Uiso 1 1 calc R U . . .
C10 C 0.4409(3) 1.4668(3) 0.12596(15) 0.0561(6) Uani 1 1 d . . . . .
H10A H 0.5054 1.5025 0.0862 0.084 Uiso 1 1 calc R U . . .
H10B H 0.4808 1.3683 0.1374 0.084 Uiso 1 1 calc R U . . .
H10C H 0.4443 1.4904 0.1755 0.084 Uiso 1 1 calc R U . . .
C11 C 0.33506(18) 0.77460(15) 0.49882(10) 0.0261(3) Uani 1 1 d . . . . .
C12 C 0.4381(2) 0.71817(16) 0.56495(10) 0.0302(3) Uani 1 1 d . . . . .
H12 H 0.5471 0.6901 0.5578 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3804(2) 0.70316(19) 0.64166(12) 0.0403(4) Uani 1 1 d . . . . .
H13 H 0.4503 0.6651 0.6871 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2228(3) 0.7432(2) 0.65208(13) 0.0465(5) Uani 1 1 d . . . . .
H14 H 0.1846 0.7292 0.7048 0.056 Uiso 1 1 calc R U . . .
C15 C 0.1196(2) 0.8034(2) 0.58673(14) 0.0472(5) Uani 1 1 d . . . . .
H15 H 0.0106 0.8332 0.5943 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1755(2) 0.82036(19) 0.51004(13) 0.0383(4) Uani 1 1 d . . . . .
H16 H 0.1046 0.8634 0.4649 0.046 Uiso 1 1 calc R U . . .
C17 C 0.61001(17) 0.71351(15) 0.40471(9) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.69977(19) 0.59121(16) 0.38929(11) 0.0312(3) Uani 1 1 d . . . . .
H18 H 0.6501 0.5398 0.3759 0.037 Uiso 1 1 calc R U . . .
C19 C 0.8600(2) 0.54408(19) 0.39328(12) 0.0386(4) Uani 1 1 d . . . . .
H19 H 0.9203 0.4616 0.3814 0.046 Uiso 1 1 calc R U . . .
C20 C 0.9325(2) 0.6165(2) 0.41444(12) 0.0413(4) Uani 1 1 d . . . . .
H20 H 1.0430 0.5841 0.4168 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8458(2) 0.7356(2) 0.43219(12) 0.0406(4) Uani 1 1 d . . . . .
H22 H 0.8967 0.7832 0.4488 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6840(2) 0.78654(18) 0.42589(11) 0.0324(3) Uani 1 1 d . . . . .
H23 H 0.6244 0.8707 0.4360 0.039 Uiso 1 1 calc R U . . .
C24 C 0.34422(18) 0.65649(15) 0.37385(10) 0.0284(3) Uani 1 1 d . . . . .
H24A H 0.4147 0.5643 0.4034 0.034 Uiso 1 1 calc R U . . .
H24B H 0.2365 0.6687 0.3903 0.034 Uiso 1 1 calc R U . . .
C25 C 0.35493(19) 0.67442(15) 0.28387(10) 0.0293(3) Uani 1 1 d . . . . .
H25A H 0.3024 0.6234 0.2676 0.035 Uiso 1 1 calc R U . . .
H25B H 0.4653 0.6408 0.2691 0.035 Uiso 1 1 calc R U . . .
C26 C 0.05393(18) 0.88424(15) 0.23330(10) 0.0263(3) Uani 1 1 d . . . . .
C27 C -0.0544(2) 0.9896(2) 0.25854(14) 0.0435(5) Uani 1 1 d . . . . .
H27 H -0.0213 1.0474 0.2766 0.052 Uiso 1 1 calc R U . . .
C28 C -0.2110(2) 1.0109(3) 0.25760(16) 0.0530(6) Uani 1 1 d . . . . .
H28 H -0.2850 1.0843 0.2742 0.064 Uiso 1 1 calc R U . . .
C29 C -0.2599(2) 0.9268(2) 0.23298(12) 0.0406(4) Uani 1 1 d . . . . .
H29 H -0.3674 0.9419 0.2326 0.049 Uiso 1 1 calc R U . . .
C30 C -0.1541(2) 0.82187(19) 0.20904(12) 0.0387(4) Uani 1 1 d . . . . .
H30 H -0.1883 0.7635 0.1922 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0026(2) 0.79914(17) 0.20899(11) 0.0334(3) Uani 1 1 d . . . . .
H31 H 0.0754 0.7253 0.1923 0.040 Uiso 1 1 calc R U . . .
C32 C 0.31261(19) 0.87371(15) 0.13064(10) 0.0284(3) Uani 1 1 d . . . . .
C33 C 0.2034(2) 0.9493(2) 0.06800(12) 0.0445(4) Uani 1 1 d . . . . .
H33 H 0.0975 0.9929 0.0792 0.053 Uiso 1 1 calc R U . . .
C34 C 0.2472(3) 0.9617(3) -0.01061(13) 0.0561(6) Uani 1 1 d . . . . .
H34 H 0.1709 1.0139 -0.0530 0.067 Uiso 1 1 calc R U . . .
C35 C 0.3991(3) 0.8998(2) -0.02812(14) 0.0543(5) Uani 1 1 d . . . . .
H35 H 0.4280 0.9072 -0.0823 0.065 Uiso 1 1 calc R U . . .
C36 C 0.5083(3) 0.8274(3) 0.03298(16) 0.0617(7) Uani 1 1 d . . . . .
H36 H 0.6143 0.7854 0.0212 0.074 Uiso 1 1 calc R U . . .
C37 C 0.4665(2) 0.8143(2) 0.11211(14) 0.0490(5) Uani 1 1 d . . . . .
H37 H 0.5441 0.7642 0.1541 0.059 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
N1 C2 1.3594(18) . ?
N1 N2 1.3643(19) . ?
N1 C3 1.426(2) . ?
N2 N3 1.308(2) . ?
N3 C1 1.3589(19) . ?
P1 C11 1.8068(17) . ?
P1 C17 1.8068(15) . ?
P1 C24 1.8271(15) . ?
P1 Ni1 2.1560(4) . ?
P2 C32 1.8070(18) . ?
P2 C26 1.8113(16) . ?
P2 C25 1.8283(15) . ?
P2 Ni1 2.1614(4) . ?
S1 C1 1.7351(15) . ?
S1 Ni1 2.1845(4) . ?
S2 C2 1.7221(15) . ?
S2 Ni1 2.2014(5) . ?
C1 C2 1.368(2) . ?
C3 C4 1.384(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.392(3) . ?
C4 C9 1.496(3) . ?
C5 C6 1.365(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.495(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.389(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.389(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C23 1.391(2) . ?
C17 C18 1.392(2) . ?
C18 C19 1.377(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.374(3) . ?
C19 H19 0.9500 . ?
C20 C22 1.375(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.522(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.382(2) . ?
C26 C31 1.392(2) . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.360(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.383(2) . ?
C32 C37 1.384(3) . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.368(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 N2 110.21(13) . . ?
C2 N1 C3 131.07(14) . . ?
N2 N1 C3 118.70(12) . . ?
N3 N2 N1 107.66(12) . . ?
N2 N3 C1 108.33(13) . . ?
C11 P1 C17 106.23(7) . . ?
C11 P1 C24 102.71(8) . . ?
C17 P1 C24 106.45(7) . . ?
C11 P1 Ni1 119.97(5) . . ?
C17 P1 Ni1 111.98(5) . . ?
C24 P1 Ni1 108.40(5) . . ?
C32 P2 C26 105.08(7) . . ?
C32 P2 C25 104.66(8) . . ?
C26 P2 C25 104.13(7) . . ?
C32 P2 Ni1 120.84(5) . . ?
C26 P2 Ni1 111.36(5) . . ?
C25 P2 Ni1 109.37(5) . . ?
C1 S1 Ni1 99.05(5) . . ?
C2 S2 Ni1 97.83(5) . . ?
P1 Ni1 P2 87.371(17) . . ?
P1 Ni1 S1 88.034(17) . . ?
P2 Ni1 S1 165.781(19) . . ?
P1 Ni1 S2 169.375(19) . . ?
P2 Ni1 S2 90.532(17) . . ?
S1 Ni1 S2 96.352(17) . . ?
N3 C1 C2 109.79(13) . . ?
N3 C1 S1 128.25(12) . . ?
C2 C1 S1 121.92(11) . . ?
N1 C2 C1 104.01(13) . . ?
N1 C2 S2 131.23(12) . . ?
C1 C2 S2 124.76(11) . . ?
C4 C3 C8 123.14(18) . . ?
C4 C3 N1 118.72(17) . . ?
C8 C3 N1 117.98(17) . . ?
C3 C4 C5 116.8(2) . . ?
C3 C4 C9 120.63(18) . . ?
C5 C4 C9 122.6(2) . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.5(2) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 116.7(2) . . ?
C7 C8 C10 122.0(2) . . ?
C3 C8 C10 121.27(18) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.66(16) . . ?
C12 C11 P1 122.52(12) . . ?
C16 C11 P1 117.70(13) . . ?
C11 C12 C13 119.48(17) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.28(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.56(19) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.68(18) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.23(19) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C23 C17 C18 119.21(14) . . ?
C23 C17 P1 118.59(12) . . ?
C18 C17 P1 122.20(12) . . ?
C19 C18 C17 120.58(16) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.97(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C22 120.31(16) . . ?
C19 C20 H20 119.8 . . ?
C22 C20 H20 119.8 . . ?
C20 C22 C23 120.31(17) . . ?
C20 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C17 C23 C22 119.55(17) . . ?
C17 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 P1 108.83(11) . . ?
C25 C24 H24A 109.9 . . ?
P1 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
P1 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C24 C25 P2 107.00(10) . . ?
C24 C25 H25A 110.3 . . ?
P2 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
P2 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C27 C26 C31 118.67(15) . . ?
C27 C26 P2 120.67(12) . . ?
C31 C26 P2 120.65(12) . . ?
C26 C27 C28 120.14(17) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 120.52(19) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 119.82(17) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.69(17) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.15(16) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C33 C32 C37 118.14(18) . . ?
C33 C32 P2 121.62(14) . . ?
C37 C32 P2 120.22(14) . . ?
C34 C33 C32 120.53(19) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.8(2) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.3(2) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.6(2) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 0.30(18) . . . . ?
C3 N1 N2 N3 178.91(15) . . . . ?
N1 N2 N3 C1 -0.04(18) . . . . ?
N2 N3 C1 C2 -0.23(19) . . . . ?
N2 N3 C1 S1 -178.16(12) . . . . ?
Ni1 S1 C1 N3 177.30(14) . . . . ?
Ni1 S1 C1 C2 -0.41(14) . . . . ?
N2 N1 C2 C1 -0.42(18) . . . . ?
C3 N1 C2 C1 -178.81(17) . . . . ?
N2 N1 C2 S2 179.97(13) . . . . ?
C3 N1 C2 S2 1.6(3) . . . . ?
N3 C1 C2 N1 0.39(18) . . . . ?
S1 C1 C2 N1 178.48(11) . . . . ?
N3 C1 C2 S2 -179.97(11) . . . . ?
S1 C1 C2 S2 -1.9(2) . . . . ?
Ni1 S2 C2 N1 -177.55(15) . . . . ?
Ni1 S2 C2 C1 2.91(15) . . . . ?
C2 N1 C3 C4 83.6(2) . . . . ?
N2 N1 C3 C4 -94.70(19) . . . . ?
C2 N1 C3 C8 -100.9(2) . . . . ?
N2 N1 C3 C8 80.8(2) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
N1 C3 C4 C5 174.65(17) . . . . ?
C8 C3 C4 C9 179.72(19) . . . . ?
N1 C3 C4 C9 -5.0(3) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C9 C4 C5 C6 178.6(2) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C6 C7 C8 C3 -1.1(3) . . . . ?
C6 C7 C8 C10 179.3(2) . . . . ?
C4 C3 C8 C7 1.6(3) . . . . ?
N1 C3 C8 C7 -173.66(16) . . . . ?
C4 C3 C8 C10 -178.80(18) . . . . ?
N1 C3 C8 C10 5.9(2) . . . . ?
C17 P1 C11 C12 -3.31(15) . . . . ?
C24 P1 C11 C12 108.29(14) . . . . ?
Ni1 P1 C11 C12 -131.48(12) . . . . ?
C17 P1 C11 C16 -179.25(13) . . . . ?
C24 P1 C11 C16 -67.66(14) . . . . ?
Ni1 P1 C11 C16 52.58(14) . . . . ?
C16 C11 C12 C13 2.6(2) . . . . ?
P1 C11 C12 C13 -173.26(13) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 -2.5(3) . . . . ?
C13 C14 C15 C16 1.8(3) . . . . ?
C14 C15 C16 C11 1.2(3) . . . . ?
C12 C11 C16 C15 -3.4(3) . . . . ?
P1 C11 C16 C15 172.68(15) . . . . ?
C11 P1 C17 C23 -68.29(14) . . . . ?
C24 P1 C17 C23 -177.25(13) . . . . ?
Ni1 P1 C17 C23 64.45(14) . . . . ?
C11 P1 C17 C18 112.05(14) . . . . ?
C24 P1 C17 C18 3.09(16) . . . . ?
Ni1 P1 C17 C18 -115.21(13) . . . . ?
C23 C17 C18 C19 -1.3(3) . . . . ?
P1 C17 C18 C19 178.33(14) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C18 C19 C20 C22 0.4(3) . . . . ?
C19 C20 C22 C23 -2.5(3) . . . . ?
C18 C17 C23 C22 -0.7(2) . . . . ?
P1 C17 C23 C22 179.60(14) . . . . ?
C20 C22 C23 C17 2.6(3) . . . . ?
C11 P1 C24 C25 166.35(11) . . . . ?
C17 P1 C24 C25 -82.22(11) . . . . ?
Ni1 P1 C24 C25 38.42(12) . . . . ?
P1 C24 C25 P2 -46.58(13) . . . . ?
C32 P2 C25 C24 167.77(10) . . . . ?
C26 P2 C25 C24 -82.16(11) . . . . ?
Ni1 P2 C25 C24 36.96(12) . . . . ?
C32 P2 C26 C27 -118.93(16) . . . . ?
C25 P2 C26 C27 131.31(16) . . . . ?
Ni1 P2 C26 C27 13.56(17) . . . . ?
C32 P2 C26 C31 62.58(15) . . . . ?
C25 P2 C26 C31 -47.18(16) . . . . ?
Ni1 P2 C26 C31 -164.93(12) . . . . ?
C31 C26 C27 C28 -1.5(3) . . . . ?
P2 C26 C27 C28 180.00(18) . . . . ?
C26 C27 C28 C29 1.1(4) . . . . ?
C27 C28 C29 C30 -0.2(4) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C29 C30 C31 C26 -0.2(3) . . . . ?
C27 C26 C31 C30 1.1(3) . . . . ?
P2 C26 C31 C30 179.60(14) . . . . ?
C26 P2 C32 C33 23.97(17) . . . . ?
C25 P2 C32 C33 133.34(16) . . . . ?
Ni1 P2 C32 C33 -102.92(15) . . . . ?
C26 P2 C32 C37 -157.54(16) . . . . ?
C25 P2 C32 C37 -48.16(17) . . . . ?
Ni1 P2 C32 C37 75.57(17) . . . . ?
C37 C32 C33 C34 1.6(3) . . . . ?
P2 C32 C33 C34 -179.84(18) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C33 C32 C37 C36 -1.9(3) . . . . ?
P2 C32 C37 C36 179.6(2) . . . . ?
C35 C36 C37 C32 0.6(4) . . . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.073



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / diethyl ether'
####################################################################### 
# 
# 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_is_schal191
_database_code_depnum_ccdc_archive 'CCDC 2145140'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'Tetra-n-butylammonium[bis(1-(2,6-dimethylphenyl)-1H-1,2,3-triazole-4,5- dithiolato)nickelate(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N6 Ni S4 2+, 2(C8 H20 N -)'
_chemical_formula_sum            'C36 H58 N8 Ni S4'
_chemical_formula_weight         789.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   12.1647(13)
_cell_length_b                   9.8068(12)
_cell_length_c                   17.4762(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.615(4)
_cell_angle_gamma                90
_cell_volume                     2026.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2877
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      25.58

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.721
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius Apex-X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19908
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.173
_diffrn_reflns_theta_max         28.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5118
_reflns_number_gt                3268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.8816P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5118
_refine_ls_number_parameters     311
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1096
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.0000 0.5000 0.0000 0.02738(12) Uani 1 2 d S . P . .
S1 S 0.11838(5) 0.51240(7) 0.11725(3) 0.03627(16) Uani 1 1 d . . . . .
S2 S 0.09312(7) 0.64913(8) -0.05599(4) 0.0492(2) Uani 1 1 d . . . . .
N1 N 0.30315(18) 0.6899(2) 0.14405(11) 0.0373(5) Uani 1 1 d . . . . .
N2 N 0.3512(2) 0.7831(3) 0.10323(13) 0.0571(7) Uani 1 1 d . . . . .
N3 N 0.2873(2) 0.7837(3) 0.03005(13) 0.0610(8) Uani 1 1 d . . . . .
C1 C 0.2099(2) 0.6326(3) 0.09693(13) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.2021(2) 0.6928(3) 0.02509(14) 0.0427(7) Uani 1 1 d . . . . .
C3 C 0.3479(2) 0.6714(3) 0.22674(14) 0.0320(5) Uani 1 1 d . . . . .
C4 C 0.4344(2) 0.5786(3) 0.25357(18) 0.0468(7) Uani 1 1 d . . . . .
C5 C 0.4768(2) 0.5681(3) 0.33531(19) 0.0535(8) Uani 1 1 d . . . . .
H5 H 0.5368 0.5065 0.3558 0.064 Uiso 1 1 calc R U . . .
C6 C 0.4324(2) 0.6459(3) 0.38572(16) 0.0463(7) Uani 1 1 d . . . . .
H6 H 0.4622 0.6379 0.4409 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3463(2) 0.7348(3) 0.35786(15) 0.0402(6) Uani 1 1 d . . . . .
H7 H 0.3164 0.7874 0.3939 0.048 Uiso 1 1 calc R U . . .
C8 C 0.3016(2) 0.7496(3) 0.27804(14) 0.0341(6) Uani 1 1 d . . . . .
C9 C 0.4776(3) 0.4910(4) 0.1962(2) 0.0861(13) Uani 1 1 d . . . . .
H9A H 0.4199 0.4238 0.1728 0.129 Uiso 1 1 calc R U . . .
H9B H 0.5465 0.4438 0.2238 0.129 Uiso 1 1 calc R U . . .
H9C H 0.4946 0.5486 0.1546 0.129 Uiso 1 1 calc R U . . .
C10 C 0.2057(3) 0.8454(3) 0.24670(17) 0.0540(8) Uani 1 1 d . . . . .
H10A H 0.1811 0.8876 0.2907 0.081 Uiso 1 1 calc R U . . .
H10B H 0.1425 0.7949 0.2137 0.081 Uiso 1 1 calc R U . . .
H10C H 0.2307 0.9165 0.2152 0.081 Uiso 1 1 calc R U . . .
N4A N 0.1962(4) 0.3178(5) 0.40078(19) 0.0435(7) Uani 0.767(2) 1 d D U P A 1
C11A C 0.1510(3) 0.2193(4) 0.3329(2) 0.0495(8) Uani 0.767(2) 1 d D U P A 1
H11A H 0.1561 0.1253 0.3541 0.059 Uiso 0.767(2) 1 calc R U P A 1
H11B H 0.0701 0.2395 0.3108 0.059 Uiso 0.767(2) 1 calc R U P A 1
C12A C 0.2112(5) 0.2242(6) 0.2676(3) 0.0576(14) Uani 0.767(2) 1 d D U P A 1
H12A H 0.1754 0.1605 0.2260 0.086 Uiso 0.767(2) 1 calc R U P A 1
H12B H 0.2906 0.1985 0.2879 0.086 Uiso 0.767(2) 1 calc R U P A 1
H12C H 0.2072 0.3168 0.2461 0.086 Uiso 0.767(2) 1 calc R U P A 1
C13A C 0.1217(4) 0.2941(4) 0.4589(2) 0.0579(9) Uani 0.767(2) 1 d D U P A 1
H13A H 0.0419 0.3111 0.4316 0.069 Uiso 0.767(2) 1 calc R U P A 1
H13B H 0.1280 0.1973 0.4754 0.069 Uiso 0.767(2) 1 calc R U P A 1
C14A C 0.1514(5) 0.3833(7) 0.5321(3) 0.0886(18) Uani 0.767(2) 1 d D U P A 1
H14A H 0.0955 0.3695 0.5636 0.133 Uiso 0.767(2) 1 calc R U P A 1
H14B H 0.1513 0.4793 0.5164 0.133 Uiso 0.767(2) 1 calc R U P A 1
H14C H 0.2267 0.3587 0.5634 0.133 Uiso 0.767(2) 1 calc R U P A 1
C15A C 0.3179(3) 0.2896(4) 0.4383(2) 0.0574(9) Uani 0.767(2) 1 d D U P A 1
H15A H 0.3439 0.3573 0.4807 0.069 Uiso 0.767(2) 1 calc R U P A 1
H15B H 0.3625 0.3045 0.3984 0.069 Uiso 0.767(2) 1 calc R U P A 1
C16A C 0.3449(6) 0.1491(6) 0.4728(6) 0.0807(19) Uani 0.767(2) 1 d D U P A 1
H16A H 0.4268 0.1399 0.4927 0.121 Uiso 0.767(2) 1 calc R U P A 1
H16B H 0.3179 0.0804 0.4319 0.121 Uiso 0.767(2) 1 calc R U P A 1
H16C H 0.3073 0.1358 0.5160 0.121 Uiso 0.767(2) 1 calc R U P A 1
C17A C 0.1876(3) 0.4638(4) 0.3722(2) 0.0444(8) Uani 0.767(2) 1 d D U P A 1
H17A H 0.2134 0.5242 0.4183 0.053 Uiso 0.767(2) 1 calc R U P A 1
H17B H 0.2404 0.4762 0.3375 0.053 Uiso 0.767(2) 1 calc R U P A 1
C18A C 0.0714(6) 0.5104(6) 0.3281(3) 0.0495(12) Uani 0.767(2) 1 d D U P A 1
H18A H 0.0740 0.6075 0.3154 0.074 Uiso 0.767(2) 1 calc R U P A 1
H18B H 0.0174 0.4961 0.3609 0.074 Uiso 0.767(2) 1 calc R U P A 1
H18C H 0.0477 0.4578 0.2793 0.074 Uiso 0.767(2) 1 calc R U P A 1
N4B N 0.2077(12) 0.3129(13) 0.4071(5) 0.0496(13) Uani 0.233(2) 1 d D U P A 2
C11B C 0.2820(10) 0.3347(12) 0.3486(6) 0.0508(14) Uani 0.233(2) 1 d D U P A 2
H11C H 0.2766 0.4318 0.3327 0.061 Uiso 0.233(2) 1 calc R U P A 2
H11D H 0.3616 0.3171 0.3763 0.061 Uiso 0.233(2) 1 calc R U P A 2
C12B C 0.2551(16) 0.249(2) 0.2758(9) 0.053(3) Uani 0.233(2) 1 d D U P A 2
H12D H 0.3077 0.2716 0.2428 0.079 Uiso 0.233(2) 1 calc R U P A 2
H12E H 0.2627 0.1526 0.2902 0.079 Uiso 0.233(2) 1 calc R U P A 2
H12F H 0.1775 0.2677 0.2464 0.079 Uiso 0.233(2) 1 calc R U P A 2
C13B C 0.2613(10) 0.4079(12) 0.4759(6) 0.0528(14) Uani 0.233(2) 1 d D U P A 2
H13C H 0.3433 0.3881 0.4921 0.063 Uiso 0.233(2) 1 calc R U P A 2
H13D H 0.2526 0.5033 0.4569 0.063 Uiso 0.233(2) 1 calc R U P A 2
C14B C 0.2115(15) 0.396(2) 0.5474(8) 0.073(3) Uani 0.233(2) 1 d D U P A 2
H14D H 0.2501 0.4591 0.5882 0.110 Uiso 0.233(2) 1 calc R U P A 2
H14E H 0.1306 0.4175 0.5324 0.110 Uiso 0.233(2) 1 calc R U P A 2
H14F H 0.2215 0.3021 0.5677 0.110 Uiso 0.233(2) 1 calc R U P A 2
C15B C 0.2129(10) 0.1681(11) 0.4352(7) 0.0548(14) Uani 0.233(2) 1 d D U P A 2
H15C H 0.1700 0.1620 0.4767 0.066 Uiso 0.233(2) 1 calc R U P A 2
H15D H 0.1730 0.1105 0.3907 0.066 Uiso 0.233(2) 1 calc R U P A 2
C16B C 0.3277(15) 0.1077(17) 0.4672(17) 0.062(4) Uani 0.233(2) 1 d D U P A 2
H16D H 0.3196 0.0133 0.4834 0.093 Uiso 0.233(2) 1 calc R U P A 2
H16E H 0.3708 0.1093 0.4264 0.093 Uiso 0.233(2) 1 calc R U P A 2
H16F H 0.3677 0.1610 0.5127 0.093 Uiso 0.233(2) 1 calc R U P A 2
C17B C 0.0861(8) 0.3500(12) 0.3726(7) 0.0548(15) Uani 0.233(2) 1 d D U P A 2
H17C H 0.0420 0.3274 0.4118 0.066 Uiso 0.233(2) 1 calc R U P A 2
H17D H 0.0576 0.2914 0.3260 0.066 Uiso 0.233(2) 1 calc R U P A 2
C18B C 0.062(2) 0.4962(18) 0.3480(12) 0.054(3) Uani 0.233(2) 1 d D U P A 2
H18D H -0.0193 0.5081 0.3265 0.082 Uiso 0.233(2) 1 calc R U P A 2
H18E H 0.0872 0.5559 0.3937 0.082 Uiso 0.233(2) 1 calc R U P A 2
H18F H 0.1028 0.5198 0.3076 0.082 Uiso 0.233(2) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S1 2.2132(6) . ?
Ni1 S1 2.2132(6) 3_565 ?
Ni1 S2 2.2138(7) 3_565 ?
Ni1 S2 2.2139(7) . ?
S1 C1 1.715(3) . ?
S2 C2 1.751(3) . ?
N1 C1 1.357(3) . ?
N1 N2 1.372(3) . ?
N1 C3 1.431(3) . ?
N2 N3 1.331(3) . ?
N3 C2 1.353(3) . ?
C1 C2 1.371(3) . ?
C3 C4 1.386(4) . ?
C3 C8 1.396(3) . ?
C4 C5 1.404(4) . ?
C4 C9 1.506(4) . ?
C5 C6 1.369(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.362(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.498(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4A C15A 1.498(6) . ?
N4A C17A 1.513(5) . ?
N4A C11A 1.528(5) . ?
N4A C13A 1.530(5) . ?
C11A C12A 1.494(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.521(6) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A C16A 1.508(6) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A C18A 1.512(7) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
N4B C15B 1.499(10) . ?
N4B C17B 1.504(10) . ?
N4B C11B 1.531(10) . ?
N4B C13B 1.539(10) . ?
C11B C12B 1.494(9) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.517(9) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B C16B 1.499(10) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B C18B 1.506(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ni1 S1 180.0 . 3_565 ?
S1 Ni1 S2 85.19(2) . 3_565 ?
S1 Ni1 S2 94.81(2) 3_565 3_565 ?
S1 Ni1 S2 94.81(2) . . ?
S1 Ni1 S2 85.19(2) 3_565 . ?
S2 Ni1 S2 180.0 3_565 . ?
C1 S1 Ni1 99.13(8) . . ?
C2 S2 Ni1 99.96(9) . . ?
C1 N1 N2 111.0(2) . . ?
C1 N1 C3 128.7(2) . . ?
N2 N1 C3 120.2(2) . . ?
N3 N2 N1 106.1(2) . . ?
N2 N3 C2 108.9(2) . . ?
N1 C1 C2 104.2(2) . . ?
N1 C1 S1 130.52(18) . . ?
C2 C1 S1 125.3(2) . . ?
N3 C2 C1 109.8(2) . . ?
N3 C2 S2 129.5(2) . . ?
C1 C2 S2 120.8(2) . . ?
C4 C3 C8 122.2(2) . . ?
C4 C3 N1 120.2(2) . . ?
C8 C3 N1 117.6(2) . . ?
C3 C4 C5 117.4(3) . . ?
C3 C4 C9 120.3(3) . . ?
C5 C4 C9 122.3(3) . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 117.9(2) . . ?
C7 C8 C10 121.5(2) . . ?
C3 C8 C10 120.5(2) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15A N4A C17A 107.7(4) . . ?
C15A N4A C11A 111.2(3) . . ?
C17A N4A C11A 111.0(3) . . ?
C15A N4A C13A 111.1(3) . . ?
C17A N4A C13A 110.9(3) . . ?
C11A N4A C13A 105.0(4) . . ?
C12A C11A N4A 114.9(4) . . ?
C12A C11A H11A 108.5 . . ?
N4A C11A H11A 108.5 . . ?
C12A C11A H11B 108.5 . . ?
N4A C11A H11B 108.5 . . ?
H11A C11A H11B 107.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A N4A 114.2(4) . . ?
C14A C13A H13A 108.7 . . ?
N4A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
N4A C13A H13B 108.7 . . ?
H13A C13A H13B 107.6 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N4A C15A C16A 116.3(4) . . ?
N4A C15A H15A 108.2 . . ?
C16A C15A H15A 108.2 . . ?
N4A C15A H15B 108.2 . . ?
C16A C15A H15B 108.2 . . ?
H15A C15A H15B 107.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C18A C17A N4A 116.0(4) . . ?
C18A C17A H17A 108.3 . . ?
N4A C17A H17A 108.3 . . ?
C18A C17A H17B 108.3 . . ?
N4A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C15B N4B C17B 108.8(11) . . ?
C15B N4B C11B 111.4(8) . . ?
C17B N4B C11B 112.2(8) . . ?
C15B N4B C13B 109.9(8) . . ?
C17B N4B C13B 111.3(8) . . ?
C11B N4B C13B 103.2(10) . . ?
C12B C11B N4B 116.5(10) . . ?
C12B C11B H11C 108.2 . . ?
N4B C11B H11C 108.2 . . ?
C12B C11B H11D 108.2 . . ?
N4B C11B H11D 108.2 . . ?
H11C C11B H11D 107.3 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B N4B 114.6(9) . . ?
C14B C13B H13C 108.6 . . ?
N4B C13B H13C 108.6 . . ?
C14B C13B H13D 108.6 . . ?
N4B C13B H13D 108.6 . . ?
H13C C13B H13D 107.6 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C16B C15B N4B 117.4(10) . . ?
C16B C15B H15C 107.9 . . ?
N4B C15B H15C 107.9 . . ?
C16B C15B H15D 107.9 . . ?
N4B C15B H15D 107.9 . . ?
H15C C15B H15D 107.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
N4B C17B C18B 116.8(12) . . ?
N4B C17B H17C 108.1 . . ?
C18B C17B H17C 108.1 . . ?
N4B C17B H17D 108.1 . . ?
C18B C17B H17D 108.1 . . ?
H17C C17B H17D 107.3 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 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
C1 N1 N2 N3 0.0(3) . . . . ?
C3 N1 N2 N3 -175.9(2) . . . . ?
N1 N2 N3 C2 -0.4(3) . . . . ?
N2 N1 C1 C2 0.4(3) . . . . ?
C3 N1 C1 C2 175.8(2) . . . . ?
N2 N1 C1 S1 -179.6(2) . . . . ?
C3 N1 C1 S1 -4.2(4) . . . . ?
Ni1 S1 C1 N1 179.0(2) . . . . ?
Ni1 S1 C1 C2 -1.0(2) . . . . ?
N2 N3 C2 C1 0.7(4) . . . . ?
N2 N3 C2 S2 -179.6(2) . . . . ?
N1 C1 C2 N3 -0.7(3) . . . . ?
S1 C1 C2 N3 179.4(2) . . . . ?
N1 C1 C2 S2 179.58(19) . . . . ?
S1 C1 C2 S2 -0.4(4) . . . . ?
Ni1 S2 C2 N3 -178.1(3) . . . . ?
Ni1 S2 C2 C1 1.5(2) . . . . ?
C1 N1 C3 C4 96.7(3) . . . . ?
N2 N1 C3 C4 -88.3(3) . . . . ?
C1 N1 C3 C8 -83.5(3) . . . . ?
N2 N1 C3 C8 91.6(3) . . . . ?
C8 C3 C4 C5 -1.7(4) . . . . ?
N1 C3 C4 C5 178.2(2) . . . . ?
C8 C3 C4 C9 176.7(3) . . . . ?
N1 C3 C4 C9 -3.4(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C9 C4 C5 C6 -177.6(3) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 -0.4(4) . . . . ?
C6 C7 C8 C10 179.1(3) . . . . ?
C4 C3 C8 C7 1.5(4) . . . . ?
N1 C3 C8 C7 -178.4(2) . . . . ?
C4 C3 C8 C10 -178.0(3) . . . . ?
N1 C3 C8 C10 2.1(4) . . . . ?
C15A N4A C11A C12A -59.9(5) . . . . ?
C17A N4A C11A C12A 59.9(5) . . . . ?
C13A N4A C11A C12A 179.8(4) . . . . ?
C15A N4A C13A C14A 60.0(6) . . . . ?
C17A N4A C13A C14A -59.7(5) . . . . ?
C11A N4A C13A C14A -179.7(5) . . . . ?
C17A N4A C15A C16A 178.6(5) . . . . ?
C11A N4A C15A C16A -59.7(6) . . . . ?
C13A N4A C15A C16A 56.9(6) . . . . ?
C15A N4A C17A C18A 176.7(4) . . . . ?
C11A N4A C17A C18A 54.8(5) . . . . ?
C13A N4A C17A C18A -61.5(5) . . . . ?
C15B N4B C11B C12B 58.9(16) . . . . ?
C17B N4B C11B C12B -63.3(16) . . . . ?
C13B N4B C11B C12B 176.8(14) . . . . ?
C15B N4B C13B C14B -54.8(16) . . . . ?
C17B N4B C13B C14B 65.8(16) . . . . ?
C11B N4B C13B C14B -173.7(14) . . . . ?
C17B N4B C15B C16B 176.2(16) . . . . ?
C11B N4B C15B C16B 52.0(18) . . . . ?
C13B N4B C15B C16B -61.7(18) . . . . ?
C15B N4B C17B C18B 174.4(12) . . . . ?
C11B N4B C17B C18B -61.9(15) . . . . ?
C13B N4B C17B C18B 53.2(15) . . . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.058



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol / diethyl ether'
####################################################################### 
# 
# 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_is_schal271
_database_code_depnum_ccdc_archive 'CCDC 2145141'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'[(1,2-Bis(diphenylphosphino)ethane)(1-benzyl-1H-1,2,3-triazole-4,5-dithiolato)palladium(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H31 N3 P2 Pd S2, C H Cl3'
_chemical_formula_sum            'C36 H32 Cl3 N3 P2 Pd S2'
_chemical_formula_weight         845.45

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'
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'
Pd Pd -0.9988 1.0072 '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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   11.3911(4)
_cell_length_b                   28.1153(10)
_cell_length_c                   11.9438(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.1700(10)
_cell_angle_gamma                90
_cell_volume                     3590.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9142
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      32.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63084
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.131
_diffrn_reflns_theta_max         31.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12438
_reflns_number_gt                11144
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+2.9734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12438
_refine_ls_number_parameters     461
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Pd1 Pd 0.87308(2) 0.12460(2) 0.15305(2) 0.01477(3) Uani 1 1 d . . . . .
P1 P 0.73420(4) 0.12315(2) 0.25112(4) 0.01800(7) Uani 1 1 d . . . . .
P2 P 0.70296(4) 0.13344(2) -0.01418(4) 0.01698(7) Uani 1 1 d . . . . .
S1 S 1.04215(3) 0.10554(2) 0.32573(4) 0.02019(8) Uani 1 1 d . . . . .
S2 S 1.00319(4) 0.14009(2) 0.04262(4) 0.02104(8) Uani 1 1 d . . . . .
N1 N 1.26189(14) 0.13140(5) 0.14272(14) 0.0242(3) Uani 1 1 d . . . . .
N2 N 1.34704(13) 0.12133(6) 0.24725(15) 0.0251(3) Uani 1 1 d . . . . .
N3 N 1.28561(12) 0.11081(5) 0.32314(13) 0.0204(3) Uani 1 1 d . . . . .
C1 C 0.57886(15) 0.11394(7) 0.13928(16) 0.0234(3) Uani 1 1 d . . . . .
H1A H 0.5680 0.0802 0.1145 0.028 Uiso 1 1 calc R U . . .
H1B H 0.5134 0.1223 0.1729 0.028 Uiso 1 1 calc R U . . .
C2 C 0.56774(15) 0.14575(7) 0.03198(16) 0.0243(3) Uani 1 1 d . . . . .
H2A H 0.5672 0.1797 0.0542 0.029 Uiso 1 1 calc R U . . .
H2B H 0.4890 0.1388 -0.0343 0.029 Uiso 1 1 calc R U . . .
C3 C 0.75137(15) 0.08066(6) 0.36993(15) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.81335(17) 0.03788(6) 0.37182(18) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.8454 0.0307 0.3101 0.032 Uiso 1 1 calc R U . . .
C5 C 0.82850(19) 0.00551(7) 0.4640(2) 0.0334(4) Uani 1 1 d . . . . .
H5 H 0.8708 -0.0237 0.4651 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7818(2) 0.01594(8) 0.55389(18) 0.0357(5) Uani 1 1 d . . . . .
H6 H 0.7937 -0.0059 0.6175 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7183(2) 0.05788(8) 0.55178(19) 0.0378(5) Uani 1 1 d . . . . .
H7 H 0.6843 0.0644 0.6125 0.045 Uiso 1 1 calc R U . . .
C8 C 0.70387(19) 0.09065(7) 0.46095(17) 0.0303(4) Uani 1 1 d . . . . .
H8 H 0.6618 0.1199 0.4606 0.036 Uiso 1 1 calc R U . . .
C9 C 0.72854(17) 0.18047(6) 0.31989(15) 0.0233(3) Uani 1 1 d . . . . .
C10 C 0.6179(2) 0.20592(7) 0.30090(18) 0.0317(4) Uani 1 1 d . . . . .
H10 H 0.5407 0.1935 0.2492 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6206(3) 0.24939(8) 0.3575(2) 0.0414(5) Uani 1 1 d . . . . .
H11 H 0.5451 0.2666 0.3438 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7311(3) 0.26757(8) 0.4328(2) 0.0439(6) Uani 1 1 d . . . . .
H12 H 0.7323 0.2974 0.4704 0.053 Uiso 1 1 calc R U . . .
C13 C 0.8416(2) 0.24231(8) 0.4542(2) 0.0416(5) Uani 1 1 d . . . . .
H13 H 0.9180 0.2546 0.5079 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8408(2) 0.19915(7) 0.39740(18) 0.0316(4) Uani 1 1 d . . . . .
H14 H 0.9167 0.1823 0.4113 0.038 Uiso 1 1 calc R U . . .
C15 C 0.65882(15) 0.07924(6) -0.10117(14) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.73416(19) 0.03921(7) -0.07333(18) 0.0330(4) Uani 1 1 d . . . . .
H16 H 0.8124 0.0403 -0.0100 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6955(2) -0.00267(8) -0.1380(2) 0.0433(5) Uani 1 1 d . . . . .
H17 H 0.7474 -0.0301 -0.1188 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5819(2) -0.00432(8) -0.22999(19) 0.0362(4) Uani 1 1 d . . . . .
H18 H 0.5548 -0.0331 -0.2726 0.043 Uiso 1 1 calc R U . . .
C19 C 0.50733(19) 0.03572(8) -0.26038(18) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.4299 0.0346 -0.3247 0.040 Uiso 1 1 calc R U . . .
C20 C 0.54562(17) 0.07761(7) -0.19686(16) 0.0281(4) Uani 1 1 d . . . . .
H20 H 0.4948 0.1052 -0.2184 0.034 Uiso 1 1 calc R U . . .
C21 C 0.70809(15) 0.17880(6) -0.11905(15) 0.0214(3) Uani 1 1 d . . . . .
C22 C 0.76076(18) 0.16786(7) -0.20541(16) 0.0284(4) Uani 1 1 d . . . . .
H22 H 0.7854 0.1361 -0.2136 0.034 Uiso 1 1 calc R U . . .
C23 C 0.7772(2) 0.20353(8) -0.27962(19) 0.0371(5) Uani 1 1 d . . . . .
H23 H 0.8128 0.1961 -0.3387 0.045 Uiso 1 1 calc R U . . .
C24 C 0.7418(2) 0.24964(8) -0.26713(19) 0.0402(5) Uani 1 1 d . . . . .
H24 H 0.7544 0.2740 -0.3170 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6883(2) 0.26058(7) -0.18276(19) 0.0386(5) Uani 1 1 d . . . . .
H25 H 0.6630 0.2923 -0.1756 0.046 Uiso 1 1 calc R U . . .
C26 C 0.67143(19) 0.22533(7) -0.10836(17) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.6349 0.2330 -0.0502 0.035 Uiso 1 1 calc R U . . .
C27 C 1.14647(14) 0.12779(6) 0.15245(14) 0.0184(3) Uani 1 1 d . . . . .
C28 C 1.16013(14) 0.11459(5) 0.26732(14) 0.0172(3) Uani 1 1 d . . . . .
C29 C 1.35442(16) 0.10179(7) 0.44920(16) 0.0260(3) Uani 1 1 d . . . . .
H29A H 1.4401 0.0910 0.4589 0.031 Uiso 1 1 calc R U . . .
H29B H 1.3125 0.0761 0.4777 0.031 Uiso 1 1 calc R U . . .
C30 C 1.36177(16) 0.14557(7) 0.52348(15) 0.0254(3) Uani 1 1 d . . . . .
C31 C 1.2906(2) 0.14936(10) 0.59613(19) 0.0413(5) Uani 1 1 d . . . . .
H31 H 1.2382 0.1238 0.6016 0.050 Uiso 1 1 calc R U . . .
C32 C 1.2963(3) 0.19088(13) 0.6614(2) 0.0598(8) Uani 1 1 d . . . . .
H32 H 1.2483 0.1935 0.7122 0.072 Uiso 1 1 calc R U . . .
C33 C 1.3712(3) 0.22807(11) 0.6527(2) 0.0604(8) Uani 1 1 d . . . . .
H33 H 1.3745 0.2563 0.6975 0.073 Uiso 1 1 calc R U . . .
C34 C 1.4413(2) 0.22476(9) 0.5796(2) 0.0476(6) Uani 1 1 d . . . . .
H34 H 1.4916 0.2508 0.5726 0.057 Uiso 1 1 calc R U . . .
C35 C 1.43822(18) 0.18334(7) 0.51633(18) 0.0324(4) Uani 1 1 d . . . . .
H35 H 1.4885 0.1806 0.4676 0.039 Uiso 1 1 calc R U . . .
C36A C 1.1001(9) 0.0832(4) -0.1720(11) 0.036(3) Uani 0.38(3) 1 d D . P A 1
H36A H 1.0949 0.1054 -0.1086 0.043 Uiso 0.38(3) 1 calc R U P A 1
Cl1A Cl 1.0255(6) 0.1095(3) -0.3135(12) 0.0589(15) Uani 0.38(3) 1 d D . P A 1
Cl2A Cl 1.0244(6) 0.0302(3) -0.1628(8) 0.071(2) Uani 0.38(3) 1 d D . P A 1
Cl3A Cl 1.2572(6) 0.0730(6) -0.1526(6) 0.0666(17) Uani 0.38(3) 1 d D . P A 1
C36B C 1.1114(6) 0.0784(3) -0.1580(9) 0.052(2) Uani 0.62(3) 1 d D . P A 2
H36B H 1.1167 0.0967 -0.0846 0.062 Uiso 0.62(3) 1 calc R U P A 2
Cl1B Cl 1.0336(6) 0.1140(3) -0.2837(10) 0.0713(13) Uani 0.62(3) 1 d D . P A 2
Cl2B Cl 1.0276(3) 0.02644(17) -0.1607(4) 0.0526(10) Uani 0.62(3) 1 d D . P A 2
Cl3B Cl 1.2635(4) 0.0656(2) -0.1527(4) 0.0541(8) Uani 0.62(3) 1 d D . P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2665(4) . ?
Pd1 P1 2.2703(4) . ?
Pd1 S2 2.3397(4) . ?
Pd1 S1 2.3475(4) . ?
P1 C3 1.8132(17) . ?
P1 C9 1.8200(18) . ?
P1 C1 1.8310(17) . ?
P2 C21 1.8025(17) . ?
P2 C15 1.8151(17) . ?
P2 C2 1.8391(17) . ?
S1 C28 1.7333(15) . ?
S2 C27 1.7400(17) . ?
N1 N2 1.321(2) . ?
N1 C27 1.363(2) . ?
N2 N3 1.355(2) . ?
N3 C28 1.3572(19) . ?
N3 C29 1.460(2) . ?
C1 C2 1.532(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.391(2) . ?
C3 C8 1.400(2) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.397(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.392(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 C20 1.398(2) . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.393(2) . ?
C21 C22 1.395(3) . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.377(2) . ?
C29 C30 1.503(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.381(3) . ?
C30 C35 1.394(3) . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.376(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36A Cl2A 1.743(7) . ?
C36A Cl3A 1.747(6) . ?
C36A Cl1A 1.771(8) . ?
C36A H36A 1.0000 . ?
C36B Cl2B 1.740(6) . ?
C36B Cl3B 1.748(6) . ?
C36B Cl1B 1.768(6) . ?
C36B H36B 1.0000 . ?

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
P2 Pd1 P1 85.441(15) . . ?
P2 Pd1 S2 89.891(15) . . ?
P1 Pd1 S2 169.657(16) . . ?
P2 Pd1 S1 172.924(16) . . ?
P1 Pd1 S1 92.813(15) . . ?
S2 Pd1 S1 92.899(14) . . ?
C3 P1 C9 103.96(8) . . ?
C3 P1 C1 107.10(8) . . ?
C9 P1 C1 106.18(8) . . ?
C3 P1 Pd1 120.62(5) . . ?
C9 P1 Pd1 110.88(5) . . ?
C1 P1 Pd1 107.23(6) . . ?
C21 P2 C15 105.38(8) . . ?
C21 P2 C2 107.84(8) . . ?
C15 P2 C2 103.55(8) . . ?
C21 P2 Pd1 117.85(6) . . ?
C15 P2 Pd1 113.35(5) . . ?
C2 P2 Pd1 107.84(6) . . ?
C28 S1 Pd1 97.34(6) . . ?
C27 S2 Pd1 98.62(5) . . ?
N2 N1 C27 108.61(14) . . ?
N1 N2 N3 107.38(13) . . ?
N2 N3 C28 110.71(14) . . ?
N2 N3 C29 120.69(14) . . ?
C28 N3 C29 128.33(14) . . ?
C2 C1 P1 107.95(11) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 107.74(11) . . ?
C1 C2 H2A 110.2 . . ?
P2 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C4 C3 C8 119.40(16) . . ?
C4 C3 P1 119.97(13) . . ?
C8 C3 P1 120.62(14) . . ?
C3 C4 C5 120.13(18) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.93(19) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 120.43(18) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.08(19) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.01(19) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C14 C9 C10 118.86(18) . . ?
C14 C9 P1 117.74(14) . . ?
C10 C9 P1 123.39(15) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.0(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 119.36(16) . . ?
C16 C15 P2 121.23(13) . . ?
C20 C15 P2 119.39(13) . . ?
C15 C16 C17 120.15(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.32(19) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.96(18) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.15(18) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 119.61(16) . . ?
C26 C21 P2 121.22(14) . . ?
C22 C21 P2 118.89(13) . . ?
C23 C22 C21 119.90(19) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.47(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
N1 C27 C28 108.91(14) . . ?
N1 C27 S2 127.05(13) . . ?
C28 C27 S2 123.98(12) . . ?
N3 C28 C27 104.39(13) . . ?
N3 C28 S1 128.48(13) . . ?
C27 C28 S1 127.13(12) . . ?
N3 C29 C30 111.55(14) . . ?
N3 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N3 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C35 119.6(2) . . ?
C31 C30 C29 120.59(19) . . ?
C35 C30 C29 119.77(17) . . ?
C30 C31 C32 119.5(2) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.6(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C30 120.5(2) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
Cl2A C36A Cl3A 111.0(6) . . ?
Cl2A C36A Cl1A 109.4(6) . . ?
Cl3A C36A Cl1A 109.1(6) . . ?
Cl2A C36A H36A 109.1 . . ?
Cl3A C36A H36A 109.1 . . ?
Cl1A C36A H36A 109.1 . . ?
Cl2B C36B Cl3B 111.1(5) . . ?
Cl2B C36B Cl1B 110.4(5) . . ?
Cl3B C36B Cl1B 110.3(4) . . ?
Cl2B C36B H36B 108.3 . . ?
Cl3B C36B H36B 108.3 . . ?
Cl1B C36B H36B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 N1 N2 N3 0.67(18) . . . . ?
N1 N2 N3 C28 -0.61(18) . . . . ?
N1 N2 N3 C29 -175.05(15) . . . . ?
C3 P1 C1 C2 -174.02(11) . . . . ?
C9 P1 C1 C2 75.36(13) . . . . ?
Pd1 P1 C1 C2 -43.23(13) . . . . ?
P1 C1 C2 P2 52.85(14) . . . . ?
C21 P2 C2 C1 -168.35(12) . . . . ?
C15 P2 C2 C1 80.29(13) . . . . ?
Pd1 P2 C2 C1 -40.09(13) . . . . ?
C9 P1 C3 C4 -150.91(14) . . . . ?
C1 P1 C3 C4 96.94(15) . . . . ?
Pd1 P1 C3 C4 -25.89(16) . . . . ?
C9 P1 C3 C8 28.43(17) . . . . ?
C1 P1 C3 C8 -83.72(16) . . . . ?
Pd1 P1 C3 C8 153.44(13) . . . . ?
C8 C3 C4 C5 -0.4(3) . . . . ?
P1 C3 C4 C5 178.95(14) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C3 1.5(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
P1 C3 C8 C7 -179.66(16) . . . . ?
C3 P1 C9 C14 75.82(15) . . . . ?
C1 P1 C9 C14 -171.36(14) . . . . ?
Pd1 P1 C9 C14 -55.21(15) . . . . ?
C3 P1 C9 C10 -102.80(16) . . . . ?
C1 P1 C9 C10 10.01(17) . . . . ?
Pd1 P1 C9 C10 126.17(14) . . . . ?
C14 C9 C10 C11 0.7(3) . . . . ?
P1 C9 C10 C11 179.35(15) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
C10 C9 C14 C13 0.0(3) . . . . ?
P1 C9 C14 C13 -178.73(15) . . . . ?
C21 P2 C15 C16 122.13(16) . . . . ?
C2 P2 C15 C16 -124.72(16) . . . . ?
Pd1 P2 C15 C16 -8.15(17) . . . . ?
C21 P2 C15 C20 -58.95(16) . . . . ?
C2 P2 C15 C20 54.20(16) . . . . ?
Pd1 P2 C15 C20 170.77(12) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
P2 C15 C16 C17 177.03(18) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C15 -0.8(3) . . . . ?
C16 C15 C20 C19 2.3(3) . . . . ?
P2 C15 C20 C19 -176.63(15) . . . . ?
C15 P2 C21 C26 144.49(14) . . . . ?
C2 P2 C21 C26 34.38(17) . . . . ?
Pd1 P2 C21 C26 -87.90(15) . . . . ?
C15 P2 C21 C22 -41.56(16) . . . . ?
C2 P2 C21 C22 -151.66(14) . . . . ?
Pd1 P2 C21 C22 86.05(15) . . . . ?
C26 C21 C22 C23 0.5(3) . . . . ?
P2 C21 C22 C23 -173.55(15) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C24 C25 C26 C21 -0.2(3) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
P2 C21 C26 C25 173.39(15) . . . . ?
N2 N1 C27 C28 -0.49(19) . . . . ?
N2 N1 C27 S2 176.76(13) . . . . ?
Pd1 S2 C27 N1 -178.51(14) . . . . ?
Pd1 S2 C27 C28 -1.64(14) . . . . ?
N2 N3 C28 C27 0.30(18) . . . . ?
C29 N3 C28 C27 174.20(16) . . . . ?
N2 N3 C28 S1 -179.22(12) . . . . ?
C29 N3 C28 S1 -5.3(3) . . . . ?
N1 C27 C28 N3 0.11(18) . . . . ?
S2 C27 C28 N3 -177.24(12) . . . . ?
N1 C27 C28 S1 179.64(12) . . . . ?
S2 C27 C28 S1 2.3(2) . . . . ?
Pd1 S1 C28 N3 178.08(14) . . . . ?
Pd1 S1 C28 C27 -1.34(15) . . . . ?
N2 N3 C29 C30 96.61(18) . . . . ?
C28 N3 C29 C30 -76.8(2) . . . . ?
N3 C29 C30 C31 106.3(2) . . . . ?
N3 C29 C30 C35 -71.7(2) . . . . ?
C35 C30 C31 C32 -0.1(3) . . . . ?
C29 C30 C31 C32 -178.1(2) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C30 1.9(3) . . . . ?
C31 C30 C35 C34 -1.3(3) . . . . ?
C29 C30 C35 C34 176.81(18) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.071



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform / diethylether'
####################################################################### 
# 
# 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_is_np663
_database_code_depnum_ccdc_archive 'CCDC 2184381'
loop_
_audit_author_name
_audit_author_address
'Villinger A.'
;Universitat Rostock, Institut fur Chemie
Germany
;
_audit_update_record             
;
2022-07-06 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
Tetraethylammonium-bis(2,6-dimethylphenyl-1H-1,2,3-triazole-4,5-dithiolato)nickelate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N6 Ni S4 -, C8 H20 N +'
_chemical_formula_sum            'C28 H38 N7 Ni S4'
_chemical_formula_weight         659.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   26.082(2)
_cell_length_b                   7.5934(6)
_cell_length_c                   15.7003(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.061(4)
_cell_angle_gamma                90
_cell_volume                     3078.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4725
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      23.15

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             1388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.656932
_exptl_absorpt_correction_T_max  0.747227
_exptl_absorpt_process_details   '(SADABS-2016/2; Sheldrick, 2015)'

#==============================================================================

# EXPERIMENTAL DATA


_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            5946
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.620
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5946
_reflns_number_gt                4286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015)'

#==============================================================================

# REFINEMENT DATA 

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

 Refined as a 2-component 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)+(0.0363P)²+8.7862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5946
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 1.0000 0.0000 0.5000 0.02110(17) Uani 1 2 d S . P . .
S1 S 0.95025(4) 0.15775(13) 0.40547(6) 0.0235(2) Uani 1 1 d . . . . .
S2 S 0.93696(4) -0.08888(14) 0.56718(7) 0.0251(2) Uani 1 1 d . . . . .
N1 N 0.83317(13) 0.0052(5) 0.5155(2) 0.0283(8) Uani 1 1 d . . . . .
N2 N 0.80767(12) 0.1045(4) 0.4551(2) 0.0284(8) Uani 1 1 d . . . . .
N3 N 0.84278(12) 0.1746(4) 0.40697(19) 0.0235(7) Uani 1 1 d . . . . .
C1 C 0.89121(14) 0.1174(5) 0.4378(2) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.88467(14) 0.0112(5) 0.5062(3) 0.0226(8) Uani 1 1 d . . . . .
C3 C 0.82652(14) 0.2853(5) 0.3338(2) 0.0233(8) Uani 1 1 d . . . . .
C4 C 0.80812(15) 0.4529(5) 0.3479(3) 0.0267(9) Uani 1 1 d . . . . .
C5 C 0.79329(16) 0.5586(6) 0.2751(3) 0.0322(10) Uani 1 1 d . . . . .
H5 H 0.7801 0.6735 0.2820 0.039 Uiso 1 1 calc R U . . .
C6 C 0.79783(14) 0.4965(6) 0.1934(3) 0.0303(10) Uani 1 1 d . . . . .
H6 H 0.7886 0.5705 0.1449 0.036 Uiso 1 1 calc R U . . .
C7 C 0.81568(15) 0.3279(6) 0.1819(3) 0.0304(10) Uani 1 1 d . . . . .
H7 H 0.8181 0.2868 0.1254 0.037 Uiso 1 1 calc R U . . .
C8 C 0.83018(14) 0.2179(6) 0.2519(2) 0.0249(9) Uani 1 1 d . . . . .
C9 C 0.80366(17) 0.5221(6) 0.4367(3) 0.0345(11) Uani 1 1 d . . . . .
H9A H 0.7740 0.4666 0.4581 0.052 Uiso 1 1 calc R U . . .
H9B H 0.7987 0.6500 0.4341 0.052 Uiso 1 1 calc R U . . .
H9C H 0.8354 0.4945 0.4756 0.052 Uiso 1 1 calc R U . . .
C10 C 0.84693(17) 0.0319(6) 0.2385(3) 0.0318(11) Uani 1 1 d . . . . .
H10A H 0.8848 0.0270 0.2439 0.048 Uiso 1 1 calc R U . . .
H10B H 0.8320 -0.0079 0.1810 0.048 Uiso 1 1 calc R U . . .
H10C H 0.8349 -0.0447 0.2819 0.048 Uiso 1 1 calc R U . . .
N4 N 1.0000 0.6117(6) 0.2500 0.0225(9) Uani 1 2 d S T P . .
C11 C 0.96548(15) 0.4919(5) 0.1888(3) 0.0262(9) Uani 1 1 d . . . . .
H11A H 0.9879 0.4141 0.1594 0.031 Uiso 1 1 calc R U . . .
H11B H 0.9453 0.4160 0.2232 0.031 Uiso 1 1 calc R U . . .
C12 C 0.92820(17) 0.5851(6) 0.1214(3) 0.0348(10) Uani 1 1 d . . . . .
H12A H 0.9051 0.6602 0.1496 0.052 Uiso 1 1 calc R U . . .
H12B H 0.9077 0.4977 0.0854 0.052 Uiso 1 1 calc R U . . .
H12C H 0.9476 0.6577 0.0854 0.052 Uiso 1 1 calc R U . . .
C13 C 0.96794(15) 0.7321(5) 0.2989(3) 0.0283(9) Uani 1 1 d . . . . .
H13A H 0.9918 0.8093 0.3368 0.034 Uiso 1 1 calc R U . . .
H13B H 0.9466 0.8088 0.2569 0.034 Uiso 1 1 calc R U . . .
C14 C 0.93266(17) 0.6412(6) 0.3532(3) 0.0361(10) Uani 1 1 d . . . . .
H14A H 0.9088 0.5637 0.3167 0.054 Uiso 1 1 calc R U . . .
H14B H 0.9128 0.7295 0.3802 0.054 Uiso 1 1 calc R U . . .
H14C H 0.9534 0.5711 0.3978 0.054 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 S2 2.1812(10) 5_756 ?
Ni1 S2 2.1813(10) . ?
Ni1 S1 2.1867(9) 5_756 ?
Ni1 S1 2.1867(9) . ?
S1 C1 1.715(4) . ?
S2 C2 1.728(4) . ?
N1 N2 1.317(5) . ?
N1 C2 1.372(5) . ?
N2 N3 1.373(4) . ?
N3 C1 1.359(5) . ?
N3 C3 1.438(5) . ?
C1 C2 1.373(5) . ?
C3 C4 1.389(5) . ?
C3 C8 1.399(6) . ?
C4 C5 1.405(6) . ?
C4 C9 1.510(6) . ?
C5 C6 1.387(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C10 1.502(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C13 1.518(5) . ?
N4 C13 1.518(5) 2_755 ?
N4 C11 1.522(4) 2_755 ?
N4 C11 1.522(4) . ?
C11 C12 1.509(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.506(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S2 180.0 5_756 . ?
S2 Ni1 S1 94.70(4) 5_756 5_756 ?
S2 Ni1 S1 85.30(4) . 5_756 ?
S2 Ni1 S1 85.30(4) 5_756 . ?
S2 Ni1 S1 94.70(4) . . ?
S1 Ni1 S1 180.0 5_756 . ?
C1 S1 Ni1 99.97(13) . . ?
C2 S2 Ni1 100.72(13) . . ?
N2 N1 C2 107.9(3) . . ?
N1 N2 N3 108.0(3) . . ?
C1 N3 N2 109.8(3) . . ?
C1 N3 C3 128.8(3) . . ?
N2 N3 C3 121.4(3) . . ?
N3 C1 C2 104.8(3) . . ?
N3 C1 S1 131.7(3) . . ?
C2 C1 S1 123.5(3) . . ?
N1 C2 C1 109.5(3) . . ?
N1 C2 S2 129.4(3) . . ?
C1 C2 S2 121.1(3) . . ?
C4 C3 C8 123.4(4) . . ?
C4 C3 N3 118.6(3) . . ?
C8 C3 N3 118.0(3) . . ?
C3 C4 C5 117.1(4) . . ?
C3 C4 C9 122.6(4) . . ?
C5 C4 C9 120.2(4) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 117.5(4) . . ?
C7 C8 C10 120.4(4) . . ?
C3 C8 C10 122.1(4) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 N4 C13 106.0(4) . 2_755 ?
C13 N4 C11 111.1(2) . 2_755 ?
C13 N4 C11 111.1(2) 2_755 2_755 ?
C13 N4 C11 111.1(2) . . ?
C13 N4 C11 111.1(2) 2_755 . ?
C11 N4 C11 106.6(4) 2_755 . ?
C12 C11 N4 115.4(3) . . ?
C12 C11 H11A 108.4 . . ?
N4 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
N4 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N4 115.7(3) . . ?
C14 C13 H13A 108.4 . . ?
N4 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N4 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.2(4) . . . . ?
N1 N2 N3 C1 0.3(4) . . . . ?
N1 N2 N3 C3 178.0(3) . . . . ?
N2 N3 C1 C2 -0.2(4) . . . . ?
C3 N3 C1 C2 -177.8(4) . . . . ?
N2 N3 C1 S1 179.8(3) . . . . ?
C3 N3 C1 S1 2.2(6) . . . . ?
Ni1 S1 C1 N3 -180.0(3) . . . . ?
Ni1 S1 C1 C2 0.1(3) . . . . ?
N2 N1 C2 C1 0.0(5) . . . . ?
N2 N1 C2 S2 178.8(3) . . . . ?
N3 C1 C2 N1 0.1(4) . . . . ?
S1 C1 C2 N1 -179.9(3) . . . . ?
N3 C1 C2 S2 -178.8(3) . . . . ?
S1 C1 C2 S2 1.2(5) . . . . ?
Ni1 S2 C2 N1 179.6(4) . . . . ?
Ni1 S2 C2 C1 -1.7(3) . . . . ?
C1 N3 C3 C4 -112.4(4) . . . . ?
N2 N3 C3 C4 70.3(5) . . . . ?
C1 N3 C3 C8 67.5(5) . . . . ?
N2 N3 C3 C8 -109.8(4) . . . . ?
C8 C3 C4 C5 -0.9(6) . . . . ?
N3 C3 C4 C5 179.0(3) . . . . ?
C8 C3 C4 C9 179.0(4) . . . . ?
N3 C3 C4 C9 -1.1(5) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C9 C4 C5 C6 179.3(4) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C5 C6 C7 C8 -0.9(6) . . . . ?
C6 C7 C8 C3 -0.7(6) . . . . ?
C6 C7 C8 C10 176.8(4) . . . . ?
C4 C3 C8 C7 1.6(6) . . . . ?
N3 C3 C8 C7 -178.3(3) . . . . ?
C4 C3 C8 C10 -175.9(4) . . . . ?
N3 C3 C8 C10 4.2(5) . . . . ?
C13 N4 C11 C12 59.5(4) . . . . ?
C13 N4 C11 C12 -58.2(4) 2_755 . . . ?
C11 N4 C11 C12 -179.4(4) 2_755 . . . ?
C13 N4 C13 C14 -179.8(4) 2_755 . . . ?
C11 N4 C13 C14 -59.1(4) 2_755 . . . ?
C11 N4 C13 C14 59.4(4) . . . . ?

_refine_diff_density_max         0.634
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.108



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
####################################################################### 
# 
# 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_is_schal258a
_database_code_depnum_ccdc_archive 'CCDC 2145142'
loop_
_audit_author_name
_audit_author_address
'Alexander Villinger'
;Universitat Rostock
Germany
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-08-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
'[(1,2-Bis(diphenylphosphino)ethane)(1-benzyl-1H-1,2,3-triazole-4,5-dithiolato)nickel(II)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H31 N3 Ni P2 S2, C H2 Cl2'
_chemical_formula_sum            'C36 H33 Cl2 N3 Ni P2 S2'
_chemical_formula_weight         763.32

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'
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.9178(4)
_cell_length_b                   16.9500(7)
_cell_length_c                   20.6572(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.336(2)
_cell_angle_gamma                90
_cell_volume                     3451.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7199
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.07

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.962
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker-Nonius Apex-X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42838
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             9095
_reflns_number_gt                5555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 175 85 ' '
2 0.000 0.500 1.000 175 84 ' '
_platon_squeeze_details          
;
The unit cell contains four dichloromethane molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. These were removed from the model, but included 
in the empirical formula.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9095
_refine_ls_number_parameters     419
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1334
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
P1 P 0.31066(8) 0.73340(4) 0.36960(4) 0.02954(18) Uani 1 1 d . . . . .
P2 P 0.46555(7) 0.62749(4) 0.29159(4) 0.02969(18) Uani 1 1 d D . . . .
S1 S 0.42706(7) 0.73341(4) 0.17341(4) 0.02987(17) Uani 1 1 d . . . . .
S2 S 0.19294(7) 0.82456(4) 0.24413(4) 0.03130(18) Uani 1 1 d . . . . .
Ni1 Ni 0.34488(3) 0.73153(2) 0.26767(2) 0.02490(11) Uani 1 1 d . . . . .
N1 N 0.1792(2) 0.90112(14) 0.12326(12) 0.0315(6) Uani 1 1 d . . . . .
N2 N 0.2378(3) 0.89667(16) 0.06726(13) 0.0397(6) Uani 1 1 d . . . . .
N3 N 0.3295(3) 0.83979(16) 0.07494(12) 0.0378(6) Uani 1 1 d . . . . .
C1 C 0.3271(3) 0.80885(17) 0.13540(14) 0.0283(6) Uani 1 1 d . . . . .
C2 C 0.2317(3) 0.84686(16) 0.16716(14) 0.0267(6) Uani 1 1 d . . . . .
C3 C 0.0653(3) 0.95520(17) 0.12724(17) 0.0377(7) Uani 1 1 d . . . . .
H3A H 0.0827 1.0047 0.1041 0.045 Uiso 1 1 calc R U . . .
H3B H 0.0591 0.9685 0.1735 0.045 Uiso 1 1 calc R U . . .
C4 C -0.0693(3) 0.92073(19) 0.09794(15) 0.0357(7) Uani 1 1 d . . . . .
C5 C -0.1121(3) 0.8470(2) 0.11619(18) 0.0499(9) Uani 1 1 d . . . . .
H5 H -0.0545 0.8161 0.1460 0.060 Uiso 1 1 calc R U . . .
C6 C -0.2360(4) 0.8182(2) 0.09197(19) 0.0563(10) Uani 1 1 d . . . . .
H6 H -0.2629 0.7669 0.1038 0.068 Uiso 1 1 calc R U . . .
C7 C -0.3231(3) 0.8641(3) 0.04980(18) 0.0543(10) Uani 1 1 d . . . . .
H7 H -0.4113 0.8455 0.0346 0.065 Uiso 1 1 calc R U . . .
C8 C -0.2801(4) 0.9364(2) 0.03050(18) 0.0508(10) Uani 1 1 d . . . . .
H8 H -0.3380 0.9675 0.0010 0.061 Uiso 1 1 calc R U . . .
C9 C -0.1531(3) 0.96401(19) 0.05371(16) 0.0411(8) Uani 1 1 d . . . . .
H9 H -0.1231 1.0134 0.0390 0.049 Uiso 1 1 calc R U . . .
C10 C 0.3675(3) 0.63930(17) 0.40737(15) 0.0366(7) Uani 1 1 d . . . . .
H10A H 0.3829 0.6448 0.4553 0.044 Uiso 1 1 calc R U . . .
H10B H 0.2986 0.5977 0.3965 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4989(3) 0.61859(18) 0.38002(15) 0.0394(8) Uani 1 1 d . . . . .
H11A H 0.5270 0.5641 0.3923 0.047 Uiso 1 1 calc R U . . .
H11B H 0.5721 0.6552 0.3971 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1438(3) 0.75090(18) 0.39572(15) 0.0357(7) Uani 1 1 d . . . . .
C13 C 0.0881(4) 0.8256(2) 0.39250(18) 0.0518(9) Uani 1 1 d . . . . .
H13 H 0.1378 0.8684 0.3773 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0400(4) 0.8385(2) 0.41122(19) 0.0567(10) Uani 1 1 d . . . . .
H14 H -0.0780 0.8900 0.4084 0.068 Uiso 1 1 calc R U . . .
C15 C -0.1118(4) 0.7773(3) 0.43377(19) 0.0588(11) Uani 1 1 d . . . . .
H15 H -0.2001 0.7863 0.4459 0.071 Uiso 1 1 calc R U . . .
C16 C -0.0572(4) 0.7033(3) 0.4389(2) 0.0674(12) Uani 1 1 d . . . . .
H16 H -0.1054 0.6611 0.4560 0.081 Uiso 1 1 calc R U . . .
C17 C 0.0699(4) 0.6908(2) 0.4187(2) 0.0554(10) Uani 1 1 d . . . . .
H17 H 0.1068 0.6390 0.4208 0.066 Uiso 1 1 calc R U . . .
C18 C 0.4216(3) 0.80637(17) 0.41271(14) 0.0320(7) Uani 1 1 d . . . . .
C19 C 0.4433(4) 0.8061(2) 0.47970(16) 0.0429(8) Uani 1 1 d . . . . .
H19 H 0.3986 0.7682 0.5037 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5300(4) 0.8609(2) 0.51243(18) 0.0528(9) Uani 1 1 d . . . . .
H20 H 0.5445 0.8604 0.5587 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5951(4) 0.9160(2) 0.47777(19) 0.0547(10) Uani 1 1 d . . . . .
H21 H 0.6544 0.9535 0.5001 0.066 Uiso 1 1 calc R U . . .
C22 C 0.5745(4) 0.9166(2) 0.4113(2) 0.0565(10) Uani 1 1 d . . . . .
H22 H 0.6194 0.9548 0.3877 0.068 Uiso 1 1 calc R U . . .
C23 C 0.4885(3) 0.86219(18) 0.37800(16) 0.0411(8) Uani 1 1 d . . . . .
H23 H 0.4750 0.8628 0.3318 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3707(3) 0.53908(17) 0.26801(14) 0.0306(7) Uani 1 1 d . . . . .
C25 C 0.4180(3) 0.46409(18) 0.28670(16) 0.0404(8) Uani 1 1 d . . . . .
H25 H 0.5053 0.4580 0.3101 0.048 Uiso 1 1 calc R U . . .
C26 C 0.3383(4) 0.3990(2) 0.27121(18) 0.0504(9) Uani 1 1 d . . . . .
H26 H 0.3707 0.3482 0.2846 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2140(4) 0.4064(2) 0.2370(2) 0.0566(10) Uani 1 1 d . . . . .
H27 H 0.1602 0.3609 0.2263 0.068 Uiso 1 1 calc R U . . .
C28 C 0.1662(4) 0.4795(2) 0.2177(2) 0.0663(12) Uani 1 1 d . . . . .
H28 H 0.0791 0.4845 0.1938 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2439(3) 0.54591(18) 0.23287(18) 0.0434(8) Uani 1 1 d . . . . .
H29 H 0.2103 0.5964 0.2192 0.052 Uiso 1 1 calc R U . . .
C30A C 0.6293(4) 0.6210(4) 0.2668(3) 0.0364(11) Uani 0.582(6) 1 d DG U P A 1
C31A C 0.6707(4) 0.5611(3) 0.2275(3) 0.0463(12) Uani 0.582(6) 1 d G U P A 1
H31A H 0.6088 0.5208 0.2120 0.056 Uiso 0.582(6) 1 calc R U P A 1
C32A C 0.8027(4) 0.5603(2) 0.2107(3) 0.0503(12) Uani 0.582(6) 1 d G U P A 1
H32A H 0.8309 0.5194 0.1838 0.060 Uiso 0.582(6) 1 calc R U P A 1
C33A C 0.8932(3) 0.6192(3) 0.2333(3) 0.0475(12) Uani 0.582(6) 1 d G U P A 1
H33A H 0.9834 0.6186 0.2219 0.057 Uiso 0.582(6) 1 calc R U P A 1
C34A C 0.8519(4) 0.6791(3) 0.2727(3) 0.0466(12) Uani 0.582(6) 1 d G U P A 1
H34A H 0.9138 0.7194 0.2881 0.056 Uiso 0.582(6) 1 calc R U P A 1
C35A C 0.7199(5) 0.6800(3) 0.2894(3) 0.0435(11) Uani 0.582(6) 1 d G U P A 1
H35A H 0.6916 0.7209 0.3163 0.052 Uiso 0.582(6) 1 calc R U P A 1
C30B C 0.6306(6) 0.6190(6) 0.2542(5) 0.0428(13) Uani 0.418(6) 1 d DG U P A 2
C31B C 0.6438(5) 0.5667(5) 0.2035(4) 0.0492(14) Uani 0.418(6) 1 d G U P A 2
H31B H 0.5720 0.5313 0.1897 0.059 Uiso 0.418(6) 1 calc R U P A 2
C32B C 0.7620(7) 0.5660(4) 0.1731(4) 0.0528(14) Uani 0.418(6) 1 d G U P A 2
H32B H 0.7710 0.5302 0.1385 0.063 Uiso 0.418(6) 1 calc R U P A 2
C33B C 0.8670(5) 0.6177(4) 0.1934(4) 0.0545(14) Uani 0.418(6) 1 d G U P A 2
H33B H 0.9478 0.6173 0.1726 0.065 Uiso 0.418(6) 1 calc R U P A 2
C34B C 0.8538(6) 0.6701(4) 0.2441(4) 0.0503(13) Uani 0.418(6) 1 d G U P A 2
H34B H 0.9256 0.7054 0.2579 0.060 Uiso 0.418(6) 1 calc R U P A 2
C35B C 0.7356(8) 0.6708(6) 0.2745(4) 0.0469(13) Uani 0.418(6) 1 d G U P A 2
H35B H 0.7266 0.7066 0.3091 0.056 Uiso 0.418(6) 1 calc R U P A 2


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C12 1.821(3) . ?
P1 C18 1.822(3) . ?
P1 C10 1.837(3) . ?
P1 Ni1 2.1697(8) . ?
P2 C30A 1.760(3) . ?
P2 C24 1.807(3) . ?
P2 C11 1.826(3) . ?
P2 C30B 1.891(4) . ?
P2 Ni1 2.1576(8) . ?
S1 C1 1.750(3) . ?
S1 Ni1 2.1925(8) . ?
S2 C2 1.719(3) . ?
S2 Ni1 2.1982(8) . ?
N1 N2 1.353(3) . ?
N1 C2 1.355(3) . ?
N1 C3 1.464(4) . ?
N2 N3 1.322(3) . ?
N3 C1 1.357(4) . ?
C1 C2 1.370(4) . ?
C3 C4 1.520(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.377(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.365(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.370(5) . ?
C12 C13 1.380(4) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.366(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(5) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.386(4) . ?
C24 C25 1.395(4) . ?
C25 C26 1.374(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.358(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.370(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 P1 C18 105.33(14) . . ?
C12 P1 C10 105.19(14) . . ?
C18 P1 C10 103.97(14) . . ?
C12 P1 Ni1 122.32(11) . . ?
C18 P1 Ni1 109.49(10) . . ?
C10 P1 Ni1 109.02(10) . . ?
C30A P2 C24 109.8(2) . . ?
C30A P2 C11 102.4(3) . . ?
C24 P2 C11 103.45(14) . . ?
C24 P2 C30B 106.0(3) . . ?
C11 P2 C30B 109.4(3) . . ?
C30A P2 Ni1 119.4(2) . . ?
C24 P2 Ni1 110.90(9) . . ?
C11 P2 Ni1 109.35(10) . . ?
C30B P2 Ni1 116.9(3) . . ?
C1 S1 Ni1 99.28(10) . . ?
C2 S2 Ni1 98.31(9) . . ?
P2 Ni1 P1 86.09(3) . . ?
P2 Ni1 S1 87.95(3) . . ?
P1 Ni1 S1 167.15(3) . . ?
P2 Ni1 S2 170.51(3) . . ?
P1 Ni1 S2 91.56(3) . . ?
S1 Ni1 S2 96.09(3) . . ?
N2 N1 C2 111.4(2) . . ?
N2 N1 C3 119.3(2) . . ?
C2 N1 C3 129.0(3) . . ?
N3 N2 N1 107.0(2) . . ?
N2 N3 C1 108.1(2) . . ?
N3 C1 C2 110.0(2) . . ?
N3 C1 S1 129.0(2) . . ?
C2 C1 S1 121.0(2) . . ?
N1 C2 C1 103.5(2) . . ?
N1 C2 S2 131.3(2) . . ?
C1 C2 S2 125.2(2) . . ?
N1 C3 C4 112.7(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C9 C4 C5 118.7(3) . . ?
C9 C4 C3 119.9(3) . . ?
C5 C4 C3 121.3(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 P1 106.2(2) . . ?
C11 C10 H10A 110.5 . . ?
P1 C10 H10A 110.5 . . ?
C11 C10 H10B 110.5 . . ?
P1 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C10 C11 P2 106.5(2) . . ?
C10 C11 H11A 110.4 . . ?
P2 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
P2 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C17 C12 C13 118.2(3) . . ?
C17 C12 P1 121.3(3) . . ?
C13 C12 P1 120.5(3) . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C12 C17 C16 122.0(4) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C19 C18 C23 119.2(3) . . ?
C19 C18 P1 120.5(2) . . ?
C23 C18 P1 120.3(2) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 119.8(3) . . ?
C22 C23 H23 120.1 . . ?
C18 C23 H23 120.1 . . ?
C29 C24 C25 118.6(3) . . ?
C29 C24 P2 119.2(2) . . ?
C25 C24 P2 122.1(2) . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A P2 123.9(3) . . ?
C35A C30A P2 116.1(3) . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C30A C35A H35A 120.0 . . ?
C31B C30B C35B 120.0 . . ?
C31B C30B P2 120.9(5) . . ?
C35B C30B P2 118.9(5) . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C30B C35B H35B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.5(3) . . . . ?
C3 N1 N2 N3 -175.2(2) . . . . ?
N1 N2 N3 C1 0.3(3) . . . . ?
N2 N3 C1 C2 0.0(3) . . . . ?
N2 N3 C1 S1 -178.8(2) . . . . ?
Ni1 S1 C1 N3 179.1(3) . . . . ?
Ni1 S1 C1 C2 0.4(2) . . . . ?
N2 N1 C2 C1 0.4(3) . . . . ?
C3 N1 C2 C1 174.5(3) . . . . ?
N2 N1 C2 S2 -178.1(2) . . . . ?
C3 N1 C2 S2 -4.0(5) . . . . ?
N3 C1 C2 N1 -0.3(3) . . . . ?
S1 C1 C2 N1 178.7(2) . . . . ?
N3 C1 C2 S2 178.4(2) . . . . ?
S1 C1 C2 S2 -2.7(4) . . . . ?
Ni1 S2 C2 N1 -178.5(3) . . . . ?
Ni1 S2 C2 C1 3.2(3) . . . . ?
N2 N1 C3 C4 82.2(3) . . . . ?
C2 N1 C3 C4 -91.5(4) . . . . ?
N1 C3 C4 C9 -130.3(3) . . . . ?
N1 C3 C4 C5 51.6(4) . . . . ?
C9 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C5 C6 176.8(3) . . . . ?
C4 C5 C6 C7 -2.0(6) . . . . ?
C5 C6 C7 C8 3.4(6) . . . . ?
C6 C7 C8 C9 -1.4(6) . . . . ?
C5 C4 C9 C8 3.3(5) . . . . ?
C3 C4 C9 C8 -174.9(3) . . . . ?
C7 C8 C9 C4 -1.9(5) . . . . ?
C12 P1 C10 C11 173.5(2) . . . . ?
C18 P1 C10 C11 -76.0(2) . . . . ?
Ni1 P1 C10 C11 40.7(2) . . . . ?
P1 C10 C11 P2 -50.2(2) . . . . ?
C30A P2 C11 C10 169.3(3) . . . . ?
C24 P2 C11 C10 -76.5(2) . . . . ?
C30B P2 C11 C10 170.8(4) . . . . ?
Ni1 P2 C11 C10 41.7(2) . . . . ?
C18 P1 C12 C17 -128.7(3) . . . . ?
C10 P1 C12 C17 -19.2(3) . . . . ?
Ni1 P1 C12 C17 105.6(3) . . . . ?
C18 P1 C12 C13 51.6(3) . . . . ?
C10 P1 C12 C13 161.1(3) . . . . ?
Ni1 P1 C12 C13 -74.1(3) . . . . ?
C17 C12 C13 C14 -0.9(5) . . . . ?
P1 C12 C13 C14 178.8(3) . . . . ?
C12 C13 C14 C15 0.7(6) . . . . ?
C13 C14 C15 C16 1.0(6) . . . . ?
C14 C15 C16 C17 -2.3(6) . . . . ?
C13 C12 C17 C16 -0.5(6) . . . . ?
P1 C12 C17 C16 179.8(3) . . . . ?
C15 C16 C17 C12 2.1(6) . . . . ?
C12 P1 C18 C19 62.3(3) . . . . ?
C10 P1 C18 C19 -48.0(3) . . . . ?
Ni1 P1 C18 C19 -164.4(2) . . . . ?
C12 P1 C18 C23 -119.2(3) . . . . ?
C10 P1 C18 C23 130.4(3) . . . . ?
Ni1 P1 C18 C23 14.0(3) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
P1 C18 C19 C20 178.8(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C18 0.4(5) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
P1 C18 C23 C22 -178.9(3) . . . . ?
C30A P2 C24 C29 -127.6(4) . . . . ?
C11 P2 C24 C29 123.7(3) . . . . ?
C30B P2 C24 C29 -121.2(4) . . . . ?
Ni1 P2 C24 C29 6.6(3) . . . . ?
C30A P2 C24 C25 55.6(4) . . . . ?
C11 P2 C24 C25 -53.1(3) . . . . ?
C30B P2 C24 C25 62.0(4) . . . . ?
Ni1 P2 C24 C25 -170.3(2) . . . . ?
C29 C24 C25 C26 -1.1(5) . . . . ?
P2 C24 C25 C26 175.7(3) . . . . ?
C24 C25 C26 C27 0.9(5) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C24 -0.3(6) . . . . ?
C25 C24 C29 C28 0.8(5) . . . . ?
P2 C24 C29 C28 -176.1(3) . . . . ?
C24 P2 C30A C31A 7.9(5) . . . . ?
C11 P2 C30A C31A 117.3(4) . . . . ?
Ni1 P2 C30A C31A -121.8(3) . . . . ?
C24 P2 C30A C35A -171.5(2) . . . . ?
C11 P2 C30A C35A -62.1(3) . . . . ?
Ni1 P2 C30A C35A 58.8(3) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
P2 C30A C31A C32A -179.4(5) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
P2 C30A C35A C34A 179.5(5) . . . . ?
C24 P2 C30B C31B 17.9(6) . . . . ?
C11 P2 C30B C31B 128.9(4) . . . . ?
Ni1 P2 C30B C31B -106.2(5) . . . . ?
C24 P2 C30B C35B -167.4(3) . . . . ?
C11 P2 C30B C35B -56.4(4) . . . . ?
Ni1 P2 C30B C35B 68.5(4) . . . . ?
C35B C30B C31B C32B 0.0 . . . . ?
P2 C30B C31B C32B 174.6(7) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C33B C34B C35B C30B 0.0 . . . . ?
C31B C30B C35B C34B 0.0 . . . . ?
P2 C30B C35B C34B -174.7(6) . . . . ?

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.080



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane / n-pentane'
