# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_m377
_database_code_depnum_ccdc_archive 'CCDC 2482470'
loop_
_audit_author_name
_audit_author_address
'Sergey Baykov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 N2 Ni S4, C10 H2 N4'
_chemical_formula_sum            'C20 H22 N6 Ni S4'
_chemical_formula_weight         533.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H21 N6 Ni S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.52120(10)
_cell_length_b                   22.63540(10)
_cell_length_c                   20.6603(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.9790(10)
_cell_angle_gamma                90
_cell_volume                     7219.07(9)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    26515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.8510
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.838
_shelx_estimated_absorpt_T_min   0.567
_exptl_absorpt_coefficient_mu    4.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59517
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.136
_diffrn_reflns_theta_min         2.863
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  15.00   0.50    0.85    --  -47.35  91.00  -8.00  144
  2  ω    -18.00  76.00   0.50    0.85    --   47.35 -91.00-122.00  188
  3  ω   -169.00 -79.00   0.50    4.00    -- -106.00 -91.00-122.00  180
  4  ω    -82.00 -56.00   0.50    4.00    -- -106.00  91.00  -8.00   52
  5  ω     84.00 110.00   0.50    4.00    --  113.25  91.00  -8.00   52
  6  ω     50.00 106.00   0.50    4.00    --  113.25 -91.00-122.00  112
  7  ω    -26.00   0.00   0.50    0.85    --  -47.35  19.00-180.00   52
  8  ω    -26.00  28.00   0.50    0.85    --  -47.35  19.00  90.00  108
  9  ω   -118.00 -73.00   0.50    0.85    --  -47.35-125.00   0.00   90
 10  ω     74.00  99.00   0.50    0.85    --   47.35 125.00-180.00   50
 11  ω     76.00 103.00   0.50    0.85    --   47.35 125.00-150.00   54
 12  ω    -60.00 -34.00   0.50    4.00    -- -106.00  61.00 -60.00   52
 13  ω    -68.00 -35.00   0.50    4.00    -- -106.00  61.00 -30.00   66
 14  ω    -69.00 -42.00   0.50    4.00    -- -106.00  61.00   0.00   54
 15  ω    -71.00 -45.00   0.50    4.00    -- -106.00  61.00-180.00   52
 16  ω   -176.00-121.00   0.50    4.00    -- -106.00 -45.00 -60.00  110
 17  ω    -71.00 -39.00   0.50    4.00    -- -106.00  61.00 150.00   64
 18  ω    -65.00 -33.00   0.50    4.00    -- -106.00  61.00 120.00   64
 19  ω    -61.00 -34.00   0.50    4.00    -- -106.00  61.00-150.00   54
 20  ω     54.00  94.00   0.50    4.00    --  113.25 -77.00  60.00   80
 21  ω     42.00  98.00   0.50    4.00    --  113.25 -77.00 -90.00  112
 22  ω    100.00 175.00   0.50    4.00    --  113.25  61.00  30.00  150
 23  ω    101.00 150.00   0.50    4.00    --  113.25  30.00-180.00   98
 24  ω     42.00  84.00   0.50    4.00    --  113.25 -77.00 120.00   84
 25  ω     54.00  97.00   0.50    4.00    --  113.25 -94.00-180.00   86
 26  ω     50.00  97.00   0.50    4.00    --  113.25 -94.00  60.00   94
 27  ω     44.00  71.00   0.50    4.00    --  113.25 -61.00  30.00   54
 28  ω     78.00 107.00   0.50    4.00    --  113.25-125.00   0.00   58
 29  ω     52.00  95.00   0.50    4.00    --  113.25 -94.00  30.00   86
 30  ω     42.00  67.00   0.50    4.00    --  113.25 -61.00-120.00   50
 31  ω    121.00 160.00   0.50    4.00    --  113.25  91.00  -8.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002552000
_diffrn_orient_matrix_UB_12      0.0254661000
_diffrn_orient_matrix_UB_13      -0.0691419000
_diffrn_orient_matrix_UB_21      0.0438238000
_diffrn_orient_matrix_UB_22      -0.0567467000
_diffrn_orient_matrix_UB_23      -0.0215531000
_diffrn_orient_matrix_UB_31      -0.0896198000
_diffrn_orient_matrix_UB_32      -0.0276707000
_diffrn_orient_matrix_UB_33      -0.0194262000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12700
_reflns_number_total             15144
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         15144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+2.6097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4E(H4EA,H4EB), C4C(H4CA,H4CB), C2C(H2CA,H2CB), C9C(H9CA,H9CB), C4F(H4FA,
 H4FB), C2E(H2EA,H2EB), C9(H9A,H9B), C2(H2A,H2B), C7(H7A,H7B), C4(H4A,H4B),
 C2F(H2FA,H2FB), C7C(H7CA,H7CB)
2.b Aromatic/amide H refined with riding coordinates:
 C8B(H8BA), C8A(H8AA), C8D(H8D), C3A(H3AA), C3B(H3BA), C3D(H3D)
2.c Idealised Me refined as rotating group:
 C3E(H3EA,H3EB,H3EC), C8(H8A,H8B,H8C), C5E(H5EA,H5EB,H5EC), C5C(H5CA,H5CB,
 H5CC), C10(H10A,H10B,H10C), C5F(H5FA,H5FB,H5FC), C3(H3A,H3B,H3C), C3C(H3CA,
 H3CB,H3CC), C5(H5A,H5B,H5C), C10C(H10D,H10E,H10F), C8C(H8CA,H8CB,H8CC),
 C3F(H3FA,H3FB,H3FC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1E Ni 1.000000 0.500000 1.000000 0.01783(9) Uani 1 2 d S . P . .
Ni1 Ni 0.82930(2) 0.49023(2) 0.32188(2) 0.01895(7) Uani 1 1 d . . . . .
Ni1F Ni 0.500000 0.500000 1.000000 0.01945(9) Uani 1 2 d S . P . .
Ni1C Ni 0.66510(2) 0.49426(2) 0.65915(2) 0.01941(7) Uani 1 1 d . . . . .
S3 S 0.96562(2) 0.51705(2) 0.34118(2) 0.02101(9) Uani 1 1 d . . . . .
S2E S 0.86135(2) 0.47808(2) 0.98035(2) 0.02072(9) Uani 1 1 d . . . . .
S1E S 1.00697(3) 0.40306(2) 0.99761(2) 0.02064(9) Uani 1 1 d . . . . .
S4 S 0.81447(3) 0.58697(2) 0.32623(2) 0.02239(9) Uani 1 1 d . . . . .
S1C S 0.68476(3) 0.39782(2) 0.65536(2) 0.02222(9) Uani 1 1 d . . . . .
S1 S 0.84861(3) 0.39437(2) 0.31608(2) 0.02164(9) Uani 1 1 d . . . . .
S2C S 0.52981(3) 0.46400(2) 0.63634(2) 0.02150(9) Uani 1 1 d . . . . .
S4C S 0.64400(3) 0.59003(2) 0.66258(2) 0.02220(9) Uani 1 1 d . . . . .
S1F S 0.48087(3) 0.59632(2) 1.00297(2) 0.02174(9) Uani 1 1 d . . . . .
S3C S 0.80006(3) 0.52551(2) 0.67991(2) 0.02280(9) Uani 1 1 d . . . . .
S2F S 0.63568(3) 0.53006(2) 1.01892(2) 0.02262(9) Uani 1 1 d . . . . .
S2 S 0.69352(3) 0.46026(2) 0.29865(2) 0.02189(9) Uani 1 1 d . . . . .
N1C N 0.53098(9) 0.34543(6) 0.61878(7) 0.0212(3) Uani 1 1 d . . . . .
N1E N 0.84474(9) 0.35873(6) 0.98420(7) 0.0207(3) Uani 1 1 d . . . . .
N1F N 0.63652(9) 0.64962(6) 1.02760(7) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.69582(9) 0.34138(6) 0.28086(7) 0.0205(3) Uani 1 1 d . . . . .
N2C N 0.79714(9) 0.64514(6) 0.69043(7) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.97337(9) 0.63683(6) 0.34044(7) 0.0226(3) Uani 1 1 d . . . . .
N3B N 0.52624(10) 0.40528(7) 0.47178(8) 0.0267(3) Uani 1 1 d . . . . .
N3A N 0.71572(10) 0.40245(7) 0.13553(8) 0.0296(3) Uani 1 1 d . . . . .
N3D N 0.34697(10) 0.40254(7) 0.81583(8) 0.0292(3) Uani 1 1 d . . . . .
N2D N 0.78907(10) 0.58306(7) 0.84064(8) 0.0301(3) Uani 1 1 d . . . . .
N2B N 0.96868(10) 0.58550(7) 0.50445(8) 0.0295(3) Uani 1 1 d . . . . .
N2A N 1.14191(11) 0.60038(7) 0.18662(8) 0.0304(3) Uani 1 1 d . . . . .
N4B N 0.74534(10) 0.66915(7) 0.52361(8) 0.0292(3) Uani 1 1 d . . . . .
N4D N 0.57268(10) 0.66570(7) 0.86394(8) 0.0301(3) Uani 1 1 d . . . . .
N1D N 0.55946(10) 0.32330(7) 0.77726(8) 0.0296(3) Uani 1 1 d . . . . .
N1B N 0.74464(11) 0.32462(7) 0.44726(8) 0.0295(3) Uani 1 1 d . . . . .
N1A N 0.95354(10) 0.32711(7) 0.15298(8) 0.0292(3) Uani 1 1 d . . . . .
N4A N 0.90514(11) 0.67631(7) 0.17296(8) 0.0329(4) Uani 1 1 d . . . . .
C6B C 0.58895(11) 0.43228(7) 0.47720(8) 0.0225(3) Uani 1 1 d . . . . .
C8B C 0.66861(11) 0.52507(7) 0.49862(8) 0.0210(3) Uani 1 1 d . . . . .
H8BA H 0.608665 0.547211 0.506738 0.025 Uiso 1 1 calc R U . . .
C7B C 0.66897(11) 0.46500(7) 0.48366(8) 0.0197(3) Uani 1 1 d . . . . .
C6D C 0.40922(11) 0.42998(8) 0.81838(8) 0.0239(3) Uani 1 1 d . . . . .
C2B C 0.74712(11) 0.43619(7) 0.47461(8) 0.0200(3) Uani 1 1 d . . . . .
C1A C 0.94558(11) 0.37757(7) 0.15460(8) 0.0229(3) Uani 1 1 d . . . . .
C2D C 0.56612(11) 0.43381(7) 0.81008(8) 0.0209(3) Uani 1 1 d . . . . .
C4A C 1.00308(11) 0.53641(7) 0.16979(8) 0.0204(3) Uani 1 1 d . . . . .
C9A C 0.92075(11) 0.56256(7) 0.16684(8) 0.0212(3) Uani 1 1 d . . . . .
C1E C 0.89536(11) 0.40539(7) 0.98598(8) 0.0197(3) Uani 1 1 d . . . . .
C7A C 0.85439(11) 0.46673(7) 0.15454(8) 0.0209(3) Uani 1 1 d . . . . .
C8A C 0.84616(11) 0.52774(8) 0.15967(8) 0.0223(3) Uani 1 1 d . . . . .
H8AA H 0.782593 0.547965 0.158115 0.027 Uiso 1 1 calc R U . . .
C5B C 0.90500(11) 0.55954(7) 0.49968(8) 0.0232(3) Uani 1 1 d . . . . .
C4D C 0.64560(11) 0.52390(8) 0.83081(8) 0.0215(3) Uani 1 1 d . . . . .
C6C C 0.75482(11) 0.59527(7) 0.67968(8) 0.0211(3) Uani 1 1 d . . . . .
C8D C 0.49024(11) 0.52240(8) 0.83834(8) 0.0220(3) Uani 1 1 d . . . . .
H8D H 0.431132 0.544719 0.848209 0.026 Uiso 1 1 calc R U . . .
C10D C 0.57053(11) 0.61550(8) 0.85509(8) 0.0236(3) Uani 1 1 d . . . . .
C5D C 0.72590(11) 0.55629(8) 0.83612(8) 0.0237(3) Uani 1 1 d . . . . .
C3A C 1.01130(11) 0.47540(7) 0.16525(8) 0.0211(3) Uani 1 1 d . . . . .
H3AA H 1.074871 0.455116 0.167400 0.025 Uiso 1 1 calc R U . . .
C7D C 0.48943(11) 0.46259(7) 0.82218(8) 0.0213(3) Uani 1 1 d . . . . .
C10B C 0.74626(11) 0.61885(8) 0.51542(8) 0.0227(3) Uani 1 1 d . . . . .
C6A C 0.77742(11) 0.43076(8) 0.14450(8) 0.0234(3) Uani 1 1 d . . . . .
C5A C 1.08012(11) 0.57216(7) 0.17846(8) 0.0235(3) Uani 1 1 d . . . . .
C3B C 0.82520(11) 0.46710(7) 0.48009(8) 0.0217(3) Uani 1 1 d . . . . .
H3BA H 0.885469 0.444700 0.473494 0.026 Uiso 1 1 calc R U . . .
C6 C 0.92593(11) 0.58853(7) 0.33739(8) 0.0204(3) Uani 1 1 d . . . . .
C9B C 0.74653(11) 0.55625(7) 0.50299(8) 0.0200(3) Uani 1 1 d . . . . .
C1C C 0.57414(11) 0.39419(7) 0.63431(8) 0.0205(3) Uani 1 1 d . . . . .
C1F C 0.59225(11) 0.60031(7) 1.01819(8) 0.0205(3) Uani 1 1 d . . . . .
C3D C 0.64465(11) 0.46421(8) 0.81472(8) 0.0229(3) Uani 1 1 d . . . . .
H3D H 0.704035 0.441695 0.805923 0.027 Uiso 1 1 calc R U . . .
C1D C 0.56305(11) 0.37238(8) 0.79177(8) 0.0236(3) Uani 1 1 d . . . . .
C1 C 0.73827(11) 0.39045(7) 0.29599(8) 0.0204(3) Uani 1 1 d . . . . .
C9D C 0.56872(11) 0.55301(8) 0.84156(8) 0.0217(3) Uani 1 1 d . . . . .
C4B C 0.82450(11) 0.52718(7) 0.49417(8) 0.0209(3) Uani 1 1 d . . . . .
C2A C 0.93669(11) 0.44065(7) 0.15791(8) 0.0204(3) Uani 1 1 d . . . . .
C1B C 0.74600(11) 0.37416(8) 0.45914(8) 0.0230(3) Uani 1 1 d . . . . .
C4E C 0.88194(11) 0.29878(7) 0.99197(9) 0.0240(3) Uani 1 1 d . . . . .
H4EA H 0.832146 0.268651 1.006381 0.029 Uiso 1 1 calc R U . . .
H4EB H 0.934941 0.299468 1.031340 0.029 Uiso 1 1 calc R U . . .
C10A C 0.91250(11) 0.62575(8) 0.17063(8) 0.0244(3) Uani 1 1 d . . . . .
C4C C 0.57414(12) 0.28735(7) 0.62249(9) 0.0247(3) Uani 1 1 d . . . . .
H4CA H 0.526680 0.253348 0.631580 0.030 Uiso 1 1 calc R U . . .
H4CB H 0.624596 0.287303 0.663690 0.030 Uiso 1 1 calc R U . . .
C2C C 0.43784(11) 0.34588(7) 0.59699(9) 0.0235(3) Uani 1 1 d . . . . .
H2CA H 0.425406 0.316861 0.554643 0.028 Uiso 1 1 calc R U . . .
H2CB H 0.418441 0.390702 0.581781 0.028 Uiso 1 1 calc R U . . .
C9C C 0.75175(11) 0.70227(7) 0.68578(9) 0.0251(3) Uani 1 1 d . . . . .
H9CA H 0.694762 0.698692 0.650000 0.030 Uiso 1 1 calc R U . . .
H9CB H 0.794689 0.735791 0.668381 0.030 Uiso 1 1 calc R U . . .
C4F C 0.59299(11) 0.70743(7) 1.02338(9) 0.0248(3) Uani 1 1 d . . . . .
H4FA H 0.538138 0.705633 0.985534 0.030 Uiso 1 1 calc R U . . .
H4FB H 0.638301 0.740895 1.009072 0.030 Uiso 1 1 calc R U . . .
C3E C 0.70715(11) 0.33153(8) 0.91854(9) 0.0260(3) Uani 1 1 d . . . . .
H3EA H 0.732047 0.348647 0.874542 0.039 Uiso 1 1 calc R U . . .
H3EB H 0.636928 0.338132 0.915136 0.039 Uiso 1 1 calc R U . . .
H3EC H 0.721683 0.284299 0.923340 0.039 Uiso 1 1 calc R U . . .
C2E C 0.74979(11) 0.36411(8) 0.97758(9) 0.0244(3) Uani 1 1 d . . . . .
H2EA H 0.732187 0.410920 0.973717 0.029 Uiso 1 1 calc R U . . .
H2EB H 0.725073 0.346504 1.021428 0.029 Uiso 1 1 calc R U . . .
C9 C 0.93191(12) 0.69549(7) 0.33449(9) 0.0258(4) Uani 1 1 d . . . . .
H9A H 0.875535 0.693126 0.298017 0.031 Uiso 1 1 calc R U . . .
H9B H 0.977643 0.727104 0.317042 0.031 Uiso 1 1 calc R U . . .
C2 C 0.60231(11) 0.34121(8) 0.26047(9) 0.0257(3) Uani 1 1 d . . . . .
H2A H 0.588140 0.308968 0.221294 0.031 Uiso 1 1 calc R U . . .
H2B H 0.582728 0.384855 0.241357 0.031 Uiso 1 1 calc R U . . .
C7 C 1.06874(11) 0.63451(8) 0.34562(9) 0.0272(4) Uani 1 1 d . . . . .
H7A H 1.090798 0.651817 0.300679 0.033 Uiso 1 1 calc R U . . .
H7B H 1.089631 0.588383 0.350640 0.033 Uiso 1 1 calc R U . . .
C4 C 0.73927(12) 0.28345(7) 0.28548(9) 0.0262(4) Uani 1 1 d . . . . .
H4A H 0.692044 0.249556 0.295392 0.031 Uiso 1 1 calc R U . . .
H4B H 0.789908 0.284108 0.326552 0.031 Uiso 1 1 calc R U . . .
C8 C 1.11095(12) 0.66961(8) 0.40286(9) 0.0295(4) Uani 1 1 d . . . . .
H8A H 1.094016 0.716355 0.396457 0.044 Uiso 1 1 calc R U . . .
H8B H 1.181400 0.664536 0.405587 0.044 Uiso 1 1 calc R U . . .
H8C H 1.087937 0.653282 0.447898 0.044 Uiso 1 1 calc R U . . .
C2F C 0.73094(11) 0.65017(8) 1.04425(9) 0.0276(4) Uani 1 1 d . . . . .
H2FA H 0.752734 0.605583 1.058507 0.033 Uiso 1 1 calc R U . . .
H2FB H 0.746894 0.679392 1.086021 0.033 Uiso 1 1 calc R U . . .
C5E C 0.91612(13) 0.27497(8) 0.93075(10) 0.0301(4) Uani 1 1 d . . . . .
H5EA H 0.864655 0.276571 0.890294 0.045 Uiso 1 1 calc R U . . .
H5EB H 0.937435 0.229211 0.938906 0.045 Uiso 1 1 calc R U . . .
H5EC H 0.970897 0.301988 0.918968 0.045 Uiso 1 1 calc R U . . .
C7C C 0.89155(11) 0.64743(8) 0.70743(10) 0.0290(4) Uani 1 1 d . . . . .
H7CA H 0.914784 0.603586 0.723413 0.035 Uiso 1 1 calc R U . . .
H7CB H 0.906292 0.678087 0.748070 0.035 Uiso 1 1 calc R U . . .
C5C C 0.61482(13) 0.27172(8) 0.56076(10) 0.0309(4) Uani 1 1 d . . . . .
H5CA H 0.566957 0.277770 0.518464 0.046 Uiso 1 1 calc R U . . .
H5CB H 0.636239 0.225607 0.563199 0.046 Uiso 1 1 calc R U . . .
H5CC H 0.670531 0.300550 0.556226 0.046 Uiso 1 1 calc R U . . .
C10 C 0.90284(13) 0.71826(8) 0.39824(10) 0.0306(4) Uani 1 1 d . . . . .
H10A H 0.877094 0.763095 0.391103 0.046 Uiso 1 1 calc R U . . .
H10B H 0.958194 0.718800 0.435716 0.046 Uiso 1 1 calc R U . . .
H10C H 0.852371 0.689225 0.413665 0.046 Uiso 1 1 calc R U . . .
C5F C 0.56046(13) 0.72570(9) 1.08743(10) 0.0324(4) Uani 1 1 d . . . . .
H5FA H 0.538624 0.771711 1.084159 0.049 Uiso 1 1 calc R U . . .
H5FB H 0.612981 0.721338 1.126841 0.049 Uiso 1 1 calc R U . . .
H5FC H 0.506363 0.697208 1.097371 0.049 Uiso 1 1 calc R U . . .
C3 C 0.55039(12) 0.32601(9) 0.31635(10) 0.0333(4) Uani 1 1 d . . . . .
H3A H 0.481594 0.323143 0.298443 0.050 Uiso 1 1 calc R U . . .
H3B H 0.559755 0.360407 0.353692 0.050 Uiso 1 1 calc R U . . .
H3C H 0.572303 0.283485 0.337322 0.050 Uiso 1 1 calc R U . . .
C3C C 0.38329(12) 0.32575(9) 0.64951(10) 0.0331(4) Uani 1 1 d . . . . .
H3CA H 0.314952 0.324930 0.629971 0.050 Uiso 1 1 calc R U . . .
H3CB H 0.391978 0.356389 0.690692 0.050 Uiso 1 1 calc R U . . .
H3CC H 0.403489 0.281374 0.665848 0.050 Uiso 1 1 calc R U . . .
C5 C 0.77971(13) 0.26679(9) 0.22404(11) 0.0355(4) Uani 1 1 d . . . . .
H5A H 0.732592 0.274015 0.181523 0.053 Uiso 1 1 calc R U . . .
H5B H 0.798617 0.220175 0.226415 0.053 Uiso 1 1 calc R U . . .
H5C H 0.837017 0.294203 0.219933 0.053 Uiso 1 1 calc R U . . .
C10C C 0.72318(14) 0.72216(9) 0.75054(11) 0.0373(5) Uani 1 1 d . . . . .
H10D H 0.697426 0.767168 0.745764 0.056 Uiso 1 1 calc R U . . .
H10E H 0.778740 0.721298 0.787829 0.056 Uiso 1 1 calc R U . . .
H10F H 0.672820 0.692344 0.764649 0.056 Uiso 1 1 calc R U . . .
C8C C 0.93885(13) 0.66706(9) 0.65066(12) 0.0381(5) Uani 1 1 d . . . . .
H8CA H 0.930387 0.633863 0.611960 0.057 Uiso 1 1 calc R U . . .
H8CB H 1.007920 0.672125 0.666793 0.057 Uiso 1 1 calc R U . . .
H8CC H 0.912461 0.709381 0.632154 0.057 Uiso 1 1 calc R U . . .
C3F C 0.77902(13) 0.67087(9) 0.98804(11) 0.0365(4) Uani 1 1 d . . . . .
H3FA H 0.767345 0.639854 0.947403 0.055 Uiso 1 1 calc R U . . .
H3FB H 0.848540 0.672875 1.003778 0.055 Uiso 1 1 calc R U . . .
H3FC H 0.755833 0.714821 0.972415 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1E S2E 2.2046(4) . ?
Ni1E S2E 2.2046(4) 3_767 ?
Ni1E S1E 2.1977(4) . ?
Ni1E S1E 2.1977(4) 3_767 ?
Ni1 S3 2.1974(5) . ?
Ni1 S4 2.2048(5) . ?
Ni1 S1 2.1954(5) . ?
Ni1 S2 2.2184(5) . ?
Ni1F S1F 2.2020(4) . ?
Ni1F S1F 2.2020(4) 3_667 ?
Ni1F S2F 2.2087(4) 3_667 ?
Ni1F S2F 2.2088(4) . ?
Ni1C S1C 2.2068(5) . ?
Ni1C S2C 2.2125(5) . ?
Ni1C S4C 2.1946(5) . ?
Ni1C S3C 2.2102(5) . ?
S3 C6 1.7303(17) . ?
S2E C1E 1.7282(16) . ?
S1E C1E 1.7248(17) . ?
S4 C6 1.7217(17) . ?
S1C C1C 1.7286(17) . ?
S1 C1 1.7218(17) . ?
S2C C1C 1.7258(17) . ?
S4C C6C 1.7236(17) . ?
S1F C1F 1.7270(17) . ?
S3C C6C 1.7278(17) . ?
S2F C1F 1.7265(17) . ?
S2 C1 1.7294(17) . ?
N1C C1C 1.313(2) . ?
N1C C4C 1.474(2) . ?
N1C C2C 1.469(2) . ?
N1E C1E 1.315(2) . ?
N1E C4E 1.477(2) . ?
N1E C2E 1.471(2) . ?
N1F C1F 1.315(2) . ?
N1F C4F 1.471(2) . ?
N1F C2F 1.470(2) . ?
N1 C1 1.313(2) . ?
N1 C2 1.469(2) . ?
N1 C4 1.473(2) . ?
N2C C6C 1.313(2) . ?
N2C C9C 1.471(2) . ?
N2C C7C 1.472(2) . ?
N2 C6 1.316(2) . ?
N2 C9 1.475(2) . ?
N2 C7 1.474(2) . ?
N3B C6B 1.145(2) . ?
N3A C6A 1.151(2) . ?
N3D C6D 1.145(2) . ?
N2D C5D 1.148(2) . ?
N2B C5B 1.145(2) . ?
N2A C5A 1.150(2) . ?
N4B C10B 1.151(2) . ?
N4D C10D 1.151(2) . ?
N1D C1D 1.151(2) . ?
N1B C1B 1.148(2) . ?
N1A C1A 1.150(2) . ?
N4A C10A 1.152(2) . ?
C6B C7B 1.440(2) . ?
C8B H8BA 1.0850 . ?
C8B C7B 1.395(2) . ?
C8B C9B 1.395(2) . ?
C7B C2B 1.407(2) . ?
C6D C7D 1.442(2) . ?
C2B C3B 1.394(2) . ?
C2B C1B 1.440(2) . ?
C1A C2A 1.437(2) . ?
C2D C7D 1.402(2) . ?
C2D C3D 1.394(2) . ?
C2D C1D 1.440(2) . ?
C4A C9A 1.404(2) . ?
C4A C3A 1.391(2) . ?
C4A C5A 1.440(2) . ?
C9A C8A 1.396(2) . ?
C9A C10A 1.439(2) . ?
C7A C8A 1.392(2) . ?
C7A C6A 1.443(2) . ?
C7A C2A 1.402(2) . ?
C8A H8AA 1.0850 . ?
C5B C4B 1.443(2) . ?
C4D C5D 1.440(2) . ?
C4D C3D 1.391(2) . ?
C4D C9D 1.401(2) . ?
C8D H8D 1.0850 . ?
C8D C7D 1.394(2) . ?
C8D C9D 1.397(2) . ?
C10D C9D 1.442(2) . ?
C3A H3AA 1.0850 . ?
C3A C2A 1.395(2) . ?
C10B C9B 1.440(2) . ?
C3B H3BA 1.0850 . ?
C3B C4B 1.391(2) . ?
C9B C4B 1.406(2) . ?
C3D H3D 1.0850 . ?
C4E H4EA 1.0950 . ?
C4E H4EB 1.0950 . ?
C4E C5E 1.520(3) . ?
C4C H4CA 1.0950 . ?
C4C H4CB 1.0950 . ?
C4C C5C 1.522(2) . ?
C2C H2CA 1.0950 . ?
C2C H2CB 1.0950 . ?
C2C C3C 1.514(2) . ?
C9C H9CA 1.0950 . ?
C9C H9CB 1.0950 . ?
C9C C10C 1.521(3) . ?
C4F H4FA 1.0950 . ?
C4F H4FB 1.0950 . ?
C4F C5F 1.522(3) . ?
C3E H3EA 1.0950 . ?
C3E H3EB 1.0950 . ?
C3E H3EC 1.0950 . ?
C3E C2E 1.517(2) . ?
C2E H2EA 1.0950 . ?
C2E H2EB 1.0950 . ?
C9 H9A 1.0950 . ?
C9 H9B 1.0950 . ?
C9 C10 1.526(3) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.515(3) . ?
C7 H7A 1.0950 . ?
C7 H7B 1.0950 . ?
C7 C8 1.516(2) . ?
C4 H4A 1.0950 . ?
C4 H4B 1.0950 . ?
C4 C5 1.521(3) . ?
C8 H8A 1.0950 . ?
C8 H8B 1.0950 . ?
C8 H8C 1.0950 . ?
C2F H2FA 1.0950 . ?
C2F H2FB 1.0950 . ?
C2F C3F 1.518(3) . ?
C5E H5EA 1.0950 . ?
C5E H5EB 1.0950 . ?
C5E H5EC 1.0950 . ?
C7C H7CA 1.0950 . ?
C7C H7CB 1.0950 . ?
C7C C8C 1.514(3) . ?
C5C H5CA 1.0950 . ?
C5C H5CB 1.0950 . ?
C5C H5CC 1.0950 . ?
C10 H10A 1.0950 . ?
C10 H10B 1.0950 . ?
C10 H10C 1.0950 . ?
C5F H5FA 1.0950 . ?
C5F H5FB 1.0950 . ?
C5F H5FC 1.0950 . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?
C3C H3CA 1.0950 . ?
C3C H3CB 1.0950 . ?
C3C H3CC 1.0950 . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C5 H5C 1.0950 . ?
C10C H10D 1.0950 . ?
C10C H10E 1.0950 . ?
C10C H10F 1.0950 . ?
C8C H8CA 1.0950 . ?
C8C H8CB 1.0950 . ?
C8C H8CC 1.0950 . ?
C3F H3FA 1.0950 . ?
C3F H3FB 1.0950 . ?
C3F H3FC 1.0950 . ?

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
S2E Ni1E S2E 179.998(19) 3_767 . ?
S1E Ni1E S2E 79.662(14) . . ?
S1E Ni1E S2E 100.337(14) . 3_767 ?
S1E Ni1E S2E 79.664(14) 3_767 3_767 ?
S1E Ni1E S2E 100.336(14) 3_767 . ?
S1E Ni1E S1E 180.00(2) 3_767 . ?
S3 Ni1 S4 79.679(17) . . ?
S3 Ni1 S2 177.23(2) . . ?
S4 Ni1 S2 102.217(18) . . ?
S1 Ni1 S3 98.547(18) . . ?
S1 Ni1 S4 177.91(2) . . ?
S1 Ni1 S2 79.516(17) . . ?
S1F Ni1F S1F 180.00(2) . 3_667 ?
S1F Ni1F S2F 100.432(15) . 3_667 ?
S1F Ni1F S2F 100.432(15) 3_667 . ?
S1F Ni1F S2F 79.567(15) 3_667 3_667 ?
S1F Ni1F S2F 79.569(15) . . ?
S2F Ni1F S2F 180.0 3_667 . ?
S1C Ni1C S2C 79.503(17) . . ?
S1C Ni1C S3C 101.057(18) . . ?
S4C Ni1C S1C 179.36(2) . . ?
S4C Ni1C S2C 99.855(18) . . ?
S4C Ni1C S3C 79.584(17) . . ?
S3C Ni1C S2C 178.77(2) . . ?
C6 S3 Ni1 85.33(6) . . ?
C1E S2E Ni1E 85.21(6) . . ?
C1E S1E Ni1E 85.50(6) . . ?
C6 S4 Ni1 85.30(6) . . ?
C1C S1C Ni1C 85.33(6) . . ?
C1 S1 Ni1 85.76(6) . . ?
C1C S2C Ni1C 85.22(6) . . ?
C6C S4C Ni1C 85.72(6) . . ?
C1F S1F Ni1F 85.50(6) . . ?
C6C S3C Ni1C 85.14(6) . . ?
C1F S2F Ni1F 85.30(6) . . ?
C1 S2 Ni1 84.87(6) . . ?
C1C N1C C4C 121.29(14) . . ?
C1C N1C C2C 122.00(14) . . ?
C2C N1C C4C 116.72(13) . . ?
C1E N1E C4E 120.62(14) . . ?
C1E N1E C2E 121.74(14) . . ?
C2E N1E C4E 117.58(13) . . ?
C1F N1F C4F 121.12(14) . . ?
C1F N1F C2F 122.33(15) . . ?
C2F N1F C4F 116.54(14) . . ?
C1 N1 C2 121.81(14) . . ?
C1 N1 C4 121.52(14) . . ?
C2 N1 C4 116.65(14) . . ?
C6C N2C C9C 121.12(14) . . ?
C6C N2C C7C 122.58(15) . . ?
C9C N2C C7C 116.29(14) . . ?
C6 N2 C9 120.45(14) . . ?
C6 N2 C7 121.78(15) . . ?
C7 N2 C9 117.65(14) . . ?
N3B C6B C7B 178.64(19) . . ?
C7B C8B H8BA 120.5 . . ?
C7B C8B C9B 118.95(15) . . ?
C9B C8B H8BA 120.5 . . ?
C8B C7B C6B 119.90(15) . . ?
C8B C7B C2B 120.33(15) . . ?
C2B C7B C6B 119.76(15) . . ?
N3D C6D C7D 177.91(19) . . ?
C7B C2B C1B 119.41(15) . . ?
C3B C2B C7B 120.73(15) . . ?
C3B C2B C1B 119.87(15) . . ?
N1A C1A C2A 178.8(2) . . ?
C7D C2D C1D 119.32(16) . . ?
C3D C2D C7D 120.71(16) . . ?
C3D C2D C1D 119.96(15) . . ?
C9A C4A C5A 120.60(15) . . ?
C3A C4A C9A 120.34(16) . . ?
C3A C4A C5A 119.06(15) . . ?
C4A C9A C10A 120.16(16) . . ?
C8A C9A C4A 120.52(15) . . ?
C8A C9A C10A 119.31(15) . . ?
S1E C1E S2E 109.50(9) . . ?
N1E C1E S2E 125.84(13) . . ?
N1E C1E S1E 124.62(13) . . ?
C8A C7A C6A 119.32(15) . . ?
C8A C7A C2A 120.28(16) . . ?
C2A C7A C6A 120.39(15) . . ?
C9A C8A H8AA 120.4 . . ?
C7A C8A C9A 119.12(15) . . ?
C7A C8A H8AA 120.4 . . ?
N2B C5B C4B 179.4(2) . . ?
C3D C4D C5D 120.00(15) . . ?
C3D C4D C9D 120.45(16) . . ?
C9D C4D C5D 119.55(16) . . ?
S4C C6C S3C 109.53(9) . . ?
N2C C6C S4C 124.38(13) . . ?
N2C C6C S3C 126.09(13) . . ?
C7D C8D H8D 120.7 . . ?
C7D C8D C9D 118.63(15) . . ?
C9D C8D H8D 120.7 . . ?
N4D C10D C9D 177.83(19) . . ?
N2D C5D C4D 178.68(19) . . ?
C4A C3A H3AA 120.5 . . ?
C4A C3A C2A 119.09(15) . . ?
C2A C3A H3AA 120.5 . . ?
C2D C7D C6D 119.77(15) . . ?
C8D C7D C6D 119.75(15) . . ?
C8D C7D C2D 120.48(16) . . ?
N4B C10B C9B 178.15(19) . . ?
N3A C6A C7A 178.92(19) . . ?
N2A C5A C4A 178.68(19) . . ?
C2B C3B H3BA 120.6 . . ?
C4B C3B C2B 118.82(15) . . ?
C4B C3B H3BA 120.6 . . ?
S4 C6 S3 109.57(9) . . ?
N2 C6 S3 125.44(13) . . ?
N2 C6 S4 124.95(13) . . ?
C8B C9B C10B 119.38(15) . . ?
C8B C9B C4B 120.47(16) . . ?
C4B C9B C10B 120.14(15) . . ?
S2C C1C S1C 109.78(9) . . ?
N1C C1C S1C 124.71(13) . . ?
N1C C1C S2C 125.51(13) . . ?
S2F C1F S1F 109.63(9) . . ?
N1F C1F S1F 124.70(13) . . ?
N1F C1F S2F 125.68(13) . . ?
C2D C3D H3D 120.6 . . ?
C4D C3D C2D 118.90(15) . . ?
C4D C3D H3D 120.6 . . ?
N1D C1D C2D 179.11(19) . . ?
S1 C1 S2 109.75(9) . . ?
N1 C1 S1 124.26(13) . . ?
N1 C1 S2 125.98(13) . . ?
C4D C9D C10D 119.51(16) . . ?
C8D C9D C4D 120.81(16) . . ?
C8D C9D C10D 119.68(15) . . ?
C3B C4B C5B 119.16(15) . . ?
C3B C4B C9B 120.68(16) . . ?
C9B C4B C5B 120.16(15) . . ?
C7A C2A C1A 120.49(16) . . ?
C3A C2A C1A 118.87(15) . . ?
C3A C2A C7A 120.64(15) . . ?
N1B C1B C2B 179.4(2) . . ?
N1E C4E H4EA 108.8 . . ?
N1E C4E H4EB 108.8 . . ?
N1E C4E C5E 113.67(14) . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E H4EA 108.8 . . ?
C5E C4E H4EB 108.8 . . ?
N4A C10A C9A 179.1(2) . . ?
N1C C4C H4CA 109.0 . . ?
N1C C4C H4CB 109.0 . . ?
N1C C4C C5C 112.93(15) . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
N1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
N1C C2C C3C 112.59(15) . . ?
H2CA C2C H2CB 107.8 . . ?
C3C C2C H2CA 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
N2C C9C H9CA 109.1 . . ?
N2C C9C H9CB 109.1 . . ?
N2C C9C C10C 112.60(16) . . ?
H9CA C9C H9CB 107.8 . . ?
C10C C9C H9CA 109.1 . . ?
C10C C9C H9CB 109.1 . . ?
N1F C4F H4FA 109.1 . . ?
N1F C4F H4FB 109.1 . . ?
N1F C4F C5F 112.46(15) . . ?
H4FA C4F H4FB 107.8 . . ?
C5F C4F H4FA 109.1 . . ?
C5F C4F H4FB 109.1 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
N1E C2E C3E 112.54(14) . . ?
N1E C2E H2EA 109.1 . . ?
N1E C2E H2EB 109.1 . . ?
C3E C2E H2EA 109.1 . . ?
C3E C2E H2EB 109.1 . . ?
H2EA C2E H2EB 107.8 . . ?
N2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
N2 C9 C10 113.44(15) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
N1 C2 C3 111.73(15) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.78(14) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 113.10(15) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1F C2F H2FA 109.1 . . ?
N1F C2F H2FB 109.1 . . ?
N1F C2F C3F 112.40(16) . . ?
H2FA C2F H2FB 107.9 . . ?
C3F C2F H2FA 109.1 . . ?
C3F C2F H2FB 109.1 . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
N2C C7C H7CA 109.2 . . ?
N2C C7C H7CB 109.2 . . ?
N2C C7C C8C 112.12(16) . . ?
H7CA C7C H7CB 107.9 . . ?
C8C C7C H7CA 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9C C10C H10D 109.5 . . ?
C9C C10C H10E 109.5 . . ?
C9C C10C H10F 109.5 . . ?
H10D C10C H10E 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 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
Ni1E S2E C1E S1E -3.18(7) . . . . ?
Ni1E S2E C1E N1E 174.46(15) . . . . ?
Ni1E S1E C1E S2E 3.19(7) . . . . ?
Ni1E S1E C1E N1E -174.49(14) . . . . ?
Ni1 S3 C6 S4 3.02(7) . . . . ?
Ni1 S3 C6 N2 -174.96(15) . . . . ?
Ni1 S4 C6 S3 -3.01(7) . . . . ?
Ni1 S4 C6 N2 174.98(15) . . . . ?
Ni1 S1 C1 S2 -2.82(7) . . . . ?
Ni1 S1 C1 N1 176.97(15) . . . . ?
Ni1 S2 C1 S1 2.79(7) . . . . ?
Ni1 S2 C1 N1 -176.99(15) . . . . ?
Ni1F S1F C1F S2F 0.77(7) . . . . ?
Ni1F S1F C1F N1F -179.33(15) . . . . ?
Ni1F S2F C1F S1F -0.77(7) . . . . ?
Ni1F S2F C1F N1F 179.33(15) . . . . ?
Ni1C S1C C1C S2C -3.56(7) . . . . ?
Ni1C S1C C1C N1C 176.05(15) . . . . ?
Ni1C S2C C1C S1C 3.55(7) . . . . ?
Ni1C S2C C1C N1C -176.06(15) . . . . ?
Ni1C S4C C6C S3C 1.29(8) . . . . ?
Ni1C S4C C6C N2C -179.02(15) . . . . ?
Ni1C S3C C6C S4C -1.28(8) . . . . ?
Ni1C S3C C6C N2C 179.04(15) . . . . ?
C6B C7B C2B C3B 179.45(15) . . . . ?
C6B C7B C2B C1B -0.2(2) . . . . ?
C8B C7B C2B C3B -0.3(2) . . . . ?
C8B C7B C2B C1B -179.94(15) . . . . ?
C8B C9B C4B C5B -179.11(15) . . . . ?
C8B C9B C4B C3B 0.9(2) . . . . ?
C7B C8B C9B C10B 177.13(15) . . . . ?
C7B C8B C9B C4B -1.7(2) . . . . ?
C7B C2B C3B C4B -0.5(2) . . . . ?
C2B C3B C4B C5B -179.77(15) . . . . ?
C2B C3B C4B C9B 0.2(2) . . . . ?
C4A C9A C8A C7A -0.9(2) . . . . ?
C4A C3A C2A C1A -178.73(15) . . . . ?
C4A C3A C2A C7A 0.6(2) . . . . ?
C9A C4A C3A C2A -0.2(2) . . . . ?
C1E N1E C4E C5E -78.6(2) . . . . ?
C1E N1E C2E C3E 122.39(17) . . . . ?
C8A C7A C2A C1A 178.13(15) . . . . ?
C8A C7A C2A C3A -1.2(2) . . . . ?
C6C N2C C9C C10C 91.3(2) . . . . ?
C6C N2C C7C C8C 104.3(2) . . . . ?
C5D C4D C3D C2D 179.81(15) . . . . ?
C5D C4D C9D C8D -178.40(15) . . . . ?
C5D C4D C9D C10D 2.6(2) . . . . ?
C3A C4A C9A C8A 0.3(2) . . . . ?
C3A C4A C9A C10A -179.12(15) . . . . ?
C7D C2D C3D C4D -0.8(2) . . . . ?
C7D C8D C9D C4D -2.0(2) . . . . ?
C7D C8D C9D C10D 177.04(15) . . . . ?
C10B C9B C4B C5B 2.1(2) . . . . ?
C10B C9B C4B C3B -177.95(15) . . . . ?
C6A C7A C8A C9A -177.53(15) . . . . ?
C6A C7A C2A C1A -3.0(2) . . . . ?
C6A C7A C2A C3A 177.67(15) . . . . ?
C5A C4A C9A C8A -178.78(15) . . . . ?
C5A C4A C9A C10A 1.8(2) . . . . ?
C5A C4A C3A C2A 178.96(15) . . . . ?
C6 N2 C9 C10 83.2(2) . . . . ?
C6 N2 C7 C8 -126.21(18) . . . . ?
C9B C8B C7B C6B -178.35(15) . . . . ?
C9B C8B C7B C2B 1.4(2) . . . . ?
C1C N1C C4C C5C -86.5(2) . . . . ?
C1C N1C C2C C3C -103.54(18) . . . . ?
C1F N1F C4F C5F 86.1(2) . . . . ?
C1F N1F C2F C3F 107.59(19) . . . . ?
C3D C2D C7D C6D -178.75(15) . . . . ?
C3D C2D C7D C8D 0.8(2) . . . . ?
C3D C4D C9D C8D 2.0(2) . . . . ?
C3D C4D C9D C10D -177.02(15) . . . . ?
C1D C2D C7D C6D 2.1(2) . . . . ?
C1D C2D C7D C8D -178.34(15) . . . . ?
C1D C2D C3D C4D 178.33(15) . . . . ?
C1 N1 C2 C3 -97.96(19) . . . . ?
C1 N1 C4 C5 -87.3(2) . . . . ?
C9D C4D C3D C2D -0.6(2) . . . . ?
C9D C8D C7D C6D -179.86(15) . . . . ?
C9D C8D C7D C2D 0.6(2) . . . . ?
C2A C7A C8A C9A 1.3(2) . . . . ?
C1B C2B C3B C4B 179.10(15) . . . . ?
C4E N1E C1E S2E -177.71(12) . . . . ?
C4E N1E C1E S1E -0.4(2) . . . . ?
C4E N1E C2E C3E -60.5(2) . . . . ?
C10A C9A C8A C7A 178.55(15) . . . . ?
C4C N1C C1C S1C 4.3(2) . . . . ?
C4C N1C C1C S2C -176.13(12) . . . . ?
C4C N1C C2C C3C 76.45(19) . . . . ?
C2C N1C C1C S1C -175.70(12) . . . . ?
C2C N1C C1C S2C 3.8(2) . . . . ?
C2C N1C C4C C5C 93.52(18) . . . . ?
C9C N2C C6C S4C -2.7(2) . . . . ?
C9C N2C C6C S3C 176.96(13) . . . . ?
C9C N2C C7C C8C -75.5(2) . . . . ?
C4F N1F C1F S1F -2.3(2) . . . . ?
C4F N1F C1F S2F 177.58(12) . . . . ?
C4F N1F C2F C3F -73.8(2) . . . . ?
C2E N1E C1E S2E -0.6(2) . . . . ?
C2E N1E C1E S1E 176.66(12) . . . . ?
C2E N1E C4E C5E 104.21(17) . . . . ?
C9 N2 C6 S3 177.97(12) . . . . ?
C9 N2 C6 S4 0.3(2) . . . . ?
C9 N2 C7 C8 57.6(2) . . . . ?
C2 N1 C1 S1 -176.41(13) . . . . ?
C2 N1 C1 S2 3.3(2) . . . . ?
C2 N1 C4 C5 94.56(18) . . . . ?
C7 N2 C6 S3 1.9(2) . . . . ?
C7 N2 C6 S4 -175.75(13) . . . . ?
C7 N2 C9 C10 -100.62(18) . . . . ?
C4 N1 C1 S1 5.5(2) . . . . ?
C4 N1 C1 S2 -174.72(13) . . . . ?
C4 N1 C2 C3 80.19(19) . . . . ?
C2F N1F C1F S1F 176.26(13) . . . . ?
C2F N1F C1F S2F -3.9(2) . . . . ?
C2F N1F C4F C5F -92.53(18) . . . . ?
C7C N2C C6C S4C 177.52(13) . . . . ?
C7C N2C C6C S3C -2.8(2) . . . . ?
C7C N2C C9C C10C -88.87(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.235
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetonitrile mixture'
####################################################################### 
# 
# 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_kmv-729
_database_code_depnum_ccdc_archive 'CCDC 2482472'
loop_
_audit_author_name
_audit_author_address
'Sergey Baykov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 N2 Pt S4, C10 H2 N4'
_chemical_formula_sum            'C20 H22 N6 Pt S4'
_chemical_formula_weight         669.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H35 N6 Pt S2 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.5679(2)
_cell_length_b                   22.9237(3)
_cell_length_c                   20.6209(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.6680(10)
_cell_angle_gamma                90
_cell_volume                     7323.08(15)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    31411
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.2470
_cell_measurement_theta_min      2.8400
_shelx_estimated_absorpt_T_max   0.438
_shelx_estimated_absorpt_T_min   0.226
_exptl_absorpt_coefficient_mu    14.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51642
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.849
_diffrn_reflns_theta_min         2.852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00  -7.00   0.50    0.85    --  -35.49 111.00 -23.00  144
  2  ω      4.00  38.00   0.50    0.85    --   35.49-111.00-117.00   68
  3  ω     84.00 111.00   0.50    3.39    --  100.00 111.00 -23.00   54
  4  ω     60.00 108.00   0.50    3.39    --  100.00-111.00-117.00   96
  5  ω    -59.00 -33.00   0.50    0.85    --  -35.49 -43.00  30.00   52
  6  ω   -104.00 -75.00   0.50    0.85    --  -35.49 -43.00  30.00   58
  7  ω    -29.00  29.00   0.50    0.85    --  -35.49  77.00-180.00  116
  8  ω    -57.00  19.00   0.50    0.85    --  -35.49  54.00 150.00  152
  9  ω    -98.00 -17.00   0.50    0.85    --  -35.49 -32.00  30.00  162
 10  ω    -23.00  18.00   0.50    0.85    --   35.49 -89.00-180.00   82
 11  ω    -24.00  57.00   0.50    0.85    --   35.49 -43.00-120.00  162
 12  ω     61.00  88.00   0.50    0.85    --   35.49  54.00  90.00   54
 13  ω     23.00  53.00   0.50    0.85    --   35.49  54.00  90.00   60
 14  ω     29.00  73.00   0.50    0.85    --   35.49-138.00 -30.00   88
 15  ω     26.00  69.00   0.50    0.85    --   35.49 -89.00-180.00   86
 16  ω    -33.00  45.00   0.50    0.85    --   35.49 -77.00 -60.00  156
 17  ω     44.00  69.00   0.50    0.85    --   35.49-111.00-117.00   50
 18  ω     -5.00  32.00   0.50    0.85    --   35.49-104.00  30.00   74
 19  ω     83.00 155.00   0.50    3.39    --  100.00  61.00  90.00  144
 20  ω     45.00  71.00   0.50    3.39    --  100.00 -61.00 -60.00   52
 21  ω    132.00 157.00   0.50    3.39    --  100.00  69.00 120.00   50
 22  ω     73.00 118.00   0.50    3.39    --  100.00  69.00 120.00   90
 23  ω     64.00 104.00   0.50    3.39    --  100.00 -91.00 -90.00   80
 24  ω     45.00 116.00   0.50    3.39    --  100.00 -15.00 150.00  142
 25  ω     80.00 157.00   0.50    3.39    --  100.00  30.00 150.00  154
 26  ω     75.00 108.00   0.50    3.39    --  100.00-125.00  30.00   66
 27  ω     35.00  61.00   0.50    3.39    --  100.00-125.00  30.00   52
 28  ω     64.00 122.00   0.50    3.39    --  100.00-149.00   0.00  116
 29  ω     48.00  74.00   0.50    3.39    --  100.00-125.00 -30.00   52
 30  ω     23.00 105.00   0.50    3.39    --  100.00 -91.00  30.00  164
 31  ω     93.00 118.00   0.50    3.39    --  100.00 -77.00-120.00   50
 32  ω     90.00 156.00   0.50    3.39    --  100.00 107.00   0.00  132
 33  ω     75.00 124.00   0.50    3.39    --  100.00 -61.00 -60.00   98
 34  ω     35.00 128.00   0.50    3.39    --  100.00-149.00 -90.00  186
 35  ω     74.00 132.00   0.50    3.39    --  100.00  69.00 150.00  116
 36  ω    121.00 157.00   0.50    3.39    --  100.00 107.00-150.00   72
 37  ω     87.00 113.00   0.50    3.39    --  100.00 107.00-150.00   52
 38  ω     26.00  71.00   0.50    3.39    --  100.00-107.00 -60.00   90
 39  ω     81.00 106.00   0.50    3.39    --  100.00-107.00-150.00   50
 40  ω     51.00  90.00   0.50    3.39    --  100.00 -53.00  60.00   78
 41  ω     31.00  72.00   0.50    3.39    --  100.00-107.00-150.00   82
 42  ω     62.00 109.00   0.50    3.39    --  100.00 -22.00 -90.00   94
 43  ω     34.00  67.00   0.50    3.39    --  100.00 -77.00-120.00   66
 44  ω     70.00  95.00   0.50    3.39    --  100.00 -91.00-180.00   50
 45  ω     31.00 118.00   0.50    3.39    --  100.00 -37.00-150.00  174
 46  ω     37.00  64.00   0.50    3.39    --  100.00 -69.00  30.00   54
 47  ω    -62.00 -37.00   0.50    0.85    --  -35.49 111.00 -23.00   50
 48  ω     -2.00  24.00   0.50    0.85    --  -35.49  65.00 120.00   52
 49  ω    -69.00 -21.00   0.50    0.85    --  -35.49 104.00-150.00   96
 50  ω    -17.00   9.00   0.50    0.85    --  -35.49 104.00   0.00   52
 51  ω    -60.00 -35.00   0.50    0.85    --  -35.49  65.00 120.00   50
 52  ω    -59.00 -31.00   0.50    0.85    --  -35.49 -32.00 120.00   56
 53  ω   -102.00 -76.00   0.50    0.85    --  -35.49 -32.00 120.00   52
 54  ω    -71.00 -45.00   0.50    0.85    --  -35.49 104.00   0.00   52
 55  ω     17.00  49.00   0.50    0.85    --   35.49  54.00-150.00   64
 56  ω    -13.00  32.00   0.50    0.85    --   35.49-104.00  90.00   90
 57  ω     73.00  99.00   0.50    0.85    --   35.49  54.00-150.00   52
 58  ω    -28.00  -2.00   0.50    0.85    --   35.49 -43.00  30.00   52
 59  ω     78.00 103.00   0.50    0.85    --   35.49  65.00 -60.00   50
 60  ω     51.00  76.00   0.50    0.85    --   35.49-104.00  90.00   50
 61  ω     16.00  56.00   0.50    0.85    --   35.49  65.00 -60.00   80
 62  ω     98.00 149.00   0.50    3.39    --  100.00 125.00 -60.00  102
 63  ω    103.00 116.00   0.50    3.39    --  100.00 -22.00-120.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0570726000
_diffrn_orient_matrix_UB_12      -0.0218611000
_diffrn_orient_matrix_UB_13      0.0604000000
_diffrn_orient_matrix_UB_21      0.0356603000
_diffrn_orient_matrix_UB_22      0.0621429000
_diffrn_orient_matrix_UB_23      0.0120992000
_diffrn_orient_matrix_UB_31      -0.0732788000
_diffrn_orient_matrix_UB_32      0.0132113000
_diffrn_orient_matrix_UB_33      0.0428826000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11682
_reflns_number_total             13501
_reflns_odcompleteness_completeness 89.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.602
_refine_diff_density_min         -2.361
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         13501
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+7.2640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0983
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C4F(H4FA,H4FB), C9(H9A,H9B), C2C(H2CA,H2CB), C4C(H4CA,H4CB), C7C(H7CA,H7CB),
 C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C4E(H4EA,H4EB), C2F(H2FA,H2FB),
 C2E(H2EA,H2EB), C10C(H10D,H10E)
1.b Aromatic/amide H refined with riding coordinates:
 C8B(H8BA), C8A(H8AA), C3B(H3BA), C8D(H8D), C3D(H3D), C3A(H3AA)
1.c Idealised Me refined as rotating group:
 C8C(H8CA,H8CB,H8CC), C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C5C(H5CA,H5CB,
 H5CC), C3E(H3EA,H3EB,H3EC), C5E(H5EA,H5EB,H5EC), C9C(H9CA,H9CB,H9CC), C3C(H3CA,
 H3CB,H3CC), C5F(H5FA,H5FB,H5FC), C3F(H3FA,H3FB,H3FC), C8(H8A,H8B,H8C), C5(H5A,
 H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1E Pt 0.000000 0.500000 0.000000 0.01541(7) Uani 1 2 d S . P . .
Pt1F Pt 0.500000 0.500000 0.000000 0.01690(7) Uani 1 2 d S . P . .
Pt1 Pt 0.16957(2) 0.48958(2) 0.67888(2) 0.01644(6) Uani 1 1 d . . . . .
Pt1C Pt 0.33498(2) 0.49542(2) 0.34110(2) 0.01675(7) Uani 1 1 d . . . . .
S2E S 0.14440(6) 0.47387(4) 0.02089(5) 0.0187(2) Uani 1 1 d . . . . .
S4C S 0.35066(7) 0.59552(4) 0.33481(5) 0.0202(2) Uani 1 1 d . . . . .
S1C S 0.32078(7) 0.39471(4) 0.34815(5) 0.0206(2) Uani 1 1 d . . . . .
S2C S 0.47533(6) 0.46086(4) 0.36367(5) 0.0195(2) Uani 1 1 d . . . . .
S4 S 0.02814(6) 0.52092(4) 0.65862(5) 0.0194(2) Uani 1 1 d . . . . .
S1 S 0.15592(6) 0.38946(4) 0.68803(5) 0.0197(2) Uani 1 1 d . . . . .
S1E S -0.00120(6) 0.39903(4) 0.00340(5) 0.0186(2) Uani 1 1 d . . . . .
S3 S 0.17925(6) 0.59044(4) 0.67313(5) 0.0208(2) Uani 1 1 d . . . . .
S2 S 0.31072(6) 0.45546(4) 0.70196(5) 0.0198(2) Uani 1 1 d . . . . .
S3C S 0.19474(6) 0.53089(4) 0.32061(5) 0.0208(2) Uani 1 1 d . . . . .
S1F S 0.35886(6) 0.53416(4) -0.01802(5) 0.0209(2) Uani 1 1 d . . . . .
S2F S 0.51330(7) 0.60057(4) -0.00626(5) 0.0201(2) Uani 1 1 d . . . . .
N2C N 0.1968(2) 0.64879(15) 0.30890(17) 0.0209(7) Uani 1 1 d . . . . .
N1C N 0.4746(2) 0.34399(14) 0.38320(16) 0.0184(7) Uani 1 1 d . . . . .
N1 N 0.3093(2) 0.33849(14) 0.72193(16) 0.0190(7) Uani 1 1 d . . . . .
N2 N 0.0208(2) 0.63908(15) 0.65872(17) 0.0214(7) Uani 1 1 d . . . . .
N1E N 0.1613(2) 0.35608(14) 0.01769(16) 0.0189(7) Uani 1 1 d . . . . .
N1D N 0.4449(2) 0.32642(16) 0.22399(18) 0.0273(8) Uani 1 1 d . . . . .
N4B N 0.2512(2) 0.66672(17) 0.4768(2) 0.0292(8) Uani 1 1 d . . . . .
C9B C 0.2527(2) 0.5551(2) 0.49753(19) 0.0190(9) Uani 1 1 d . . . . .
N3B N 0.4751(2) 0.40843(16) 0.53051(18) 0.0261(8) Uani 1 1 d . . . . .
N1F N 0.3573(2) 0.65207(15) -0.02862(17) 0.0206(7) Uani 1 1 d . . . . .
C4B C 0.1753(3) 0.52576(19) 0.5045(2) 0.0206(9) Uani 1 1 d . . . . .
N1B N 0.2584(2) 0.32687(16) 0.55409(18) 0.0261(8) Uani 1 1 d . . . . .
C7B C 0.3316(3) 0.46603(18) 0.5181(2) 0.0188(8) Uani 1 1 d . . . . .
N3A N 0.2843(2) 0.40578(17) 0.86734(18) 0.0282(8) Uani 1 1 d . . . . .
C2B C 0.2543(3) 0.43673(18) 0.5256(2) 0.0192(8) Uani 1 1 d . . . . .
C10B C 0.2516(2) 0.61729(19) 0.4848(2) 0.0207(9) Uani 1 1 d . . . . .
C1B C 0.2562(3) 0.37552(18) 0.5417(2) 0.0205(8) Uani 1 1 d . . . . .
N2A N -0.1443(3) 0.59700(16) 0.81039(19) 0.0305(9) Uani 1 1 d . . . . .
C9D C 0.4312(3) 0.55287(19) 0.15865(19) 0.0206(9) Uani 1 1 d . . . . .
N2B N 0.0307(2) 0.58280(16) 0.49395(19) 0.0274(8) Uani 1 1 d . . . . .
N3D N 0.6557(2) 0.40653(16) 0.18617(19) 0.0284(8) Uani 1 1 d . . . . .
N2D N 0.2109(2) 0.58027(17) 0.15761(19) 0.0289(8) Uani 1 1 d . . . . .
C1E C 0.1102(3) 0.40192(16) 0.01533(18) 0.0173(8) Uani 1 1 d . . . . .
N4A N 0.0898(3) 0.67403(17) 0.82744(19) 0.0312(9) Uani 1 1 d . . . . .
N4D N 0.4249(2) 0.66372(17) 0.13582(19) 0.0295(8) Uani 1 1 d . . . . .
C7A C 0.1444(3) 0.46781(19) 0.84784(19) 0.0200(8) Uani 1 1 d . . . . .
C8B C 0.3313(3) 0.52543(19) 0.5027(2) 0.0210(9) Uani 1 1 d . . . . .
H8BA H 0.390743 0.547937 0.495061 0.025 Uiso 1 1 calc R U . . .
C6C C 0.2400(3) 0.59991(17) 0.31955(19) 0.0193(8) Uani 1 1 d . . . . .
C8A C 0.1510(3) 0.52791(19) 0.8430(2) 0.0208(9) Uani 1 1 d . . . . .
H8AA H 0.214069 0.548454 0.846471 0.025 Uiso 1 1 calc R U . . .
C2A C 0.0629(3) 0.44073(18) 0.84181(19) 0.0202(8) Uani 1 1 d . . . . .
C6D C 0.5930(3) 0.43327(18) 0.1833(2) 0.0212(9) Uani 1 1 d . . . . .
C4F C 0.3999(3) 0.70940(17) -0.0259(2) 0.0247(9) Uani 1 1 d . . . . .
H4FA H 0.453905 0.708823 0.012391 0.030 Uiso 1 1 calc R U . . .
H4FB H 0.353944 0.742620 -0.012964 0.030 Uiso 1 1 calc R U . . .
C9 C 0.0616(3) 0.69727(17) 0.6648(2) 0.0249(9) Uani 1 1 d . . . . .
H9A H 0.117098 0.695269 0.701809 0.030 Uiso 1 1 calc R U . . .
H9B H 0.015357 0.728433 0.681650 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0681(3) 0.59146(17) 0.66200(19) 0.0202(8) Uani 1 1 d . . . . .
C7D C 0.5121(3) 0.46434(18) 0.17890(19) 0.0203(9) Uani 1 1 d . . . . .
C2D C 0.4357(3) 0.43486(18) 0.18978(19) 0.0203(8) Uani 1 1 d . . . . .
C1 C 0.2659(3) 0.38637(17) 0.70658(19) 0.0188(8) Uani 1 1 d . . . . .
C5A C -0.0829(3) 0.56930(18) 0.8188(2) 0.0222(9) Uani 1 1 d . . . . .
C4D C 0.3557(3) 0.52289(19) 0.1681(2) 0.0217(9) Uani 1 1 d . . . . .
C1F C 0.4020(3) 0.60377(17) -0.01937(19) 0.0198(8) Uani 1 1 d . . . . .
C3B C 0.1750(3) 0.46625(18) 0.51921(19) 0.0197(8) Uani 1 1 d . . . . .
H3BA H 0.115270 0.443543 0.525501 0.024 Uiso 1 1 calc R U . . .
C4A C -0.0049(3) 0.53492(18) 0.8284(2) 0.0197(8) Uani 1 1 d . . . . .
C1C C 0.4311(3) 0.39180(17) 0.36765(19) 0.0183(8) Uani 1 1 d . . . . .
C5D C 0.2738(3) 0.55419(18) 0.1626(2) 0.0234(9) Uani 1 1 d . . . . .
C2C C 0.5681(3) 0.34515(18) 0.4044(2) 0.0228(9) Uani 1 1 d . . . . .
H2CA H 0.580914 0.317900 0.447854 0.027 Uiso 1 1 calc R U . . .
H2CB H 0.587228 0.389873 0.417639 0.027 Uiso 1 1 calc R U . . .
C6A C 0.2222(3) 0.43299(18) 0.8582(2) 0.0215(9) Uani 1 1 d . . . . .
C4C C 0.4329(3) 0.28663(17) 0.3813(2) 0.0228(9) Uani 1 1 d . . . . .
H4CA H 0.480873 0.253184 0.372984 0.027 Uiso 1 1 calc R U . . .
H4CB H 0.382764 0.285340 0.340138 0.027 Uiso 1 1 calc R U . . .
C1D C 0.4402(3) 0.37454(19) 0.2086(2) 0.0226(9) Uani 1 1 d . . . . .
N1A N 0.0490(2) 0.32850(15) 0.84696(18) 0.0274(8) Uani 1 1 d . . . . .
C8D C 0.5109(3) 0.52359(18) 0.1627(2) 0.0208(9) Uani 1 1 d . . . . .
H8D H 0.569634 0.546264 0.153540 0.025 Uiso 1 1 calc R U . . .
C7C C 0.1025(3) 0.6506(2) 0.2939(2) 0.0285(10) Uani 1 1 d . . . . .
H7CA H 0.079270 0.607179 0.278702 0.034 Uiso 1 1 calc R U . . .
H7CB H 0.086345 0.680617 0.253151 0.034 Uiso 1 1 calc R U . . .
C5B C 0.0942(3) 0.55728(18) 0.4990(2) 0.0223(9) Uani 1 1 d . . . . .
C2 C 0.4030(3) 0.33902(18) 0.7411(2) 0.0252(9) Uani 1 1 d . . . . .
H2A H 0.418190 0.308344 0.781279 0.030 Uiso 1 1 calc R U . . .
H2B H 0.422636 0.382674 0.758253 0.030 Uiso 1 1 calc R U . . .
C3D C 0.3570(3) 0.46365(19) 0.1845(2) 0.0221(9) Uani 1 1 d . . . . .
H3D H 0.297994 0.440873 0.192853 0.026 Uiso 1 1 calc R U . . .
C3A C -0.0120(3) 0.47451(18) 0.8329(2) 0.0197(8) Uani 1 1 d . . . . .
H3AA H -0.075072 0.453934 0.829583 0.024 Uiso 1 1 calc R U . . .
C6B C 0.4121(3) 0.43478(17) 0.5247(2) 0.0193(8) Uani 1 1 d . . . . .
C10A C 0.0835(3) 0.6240(2) 0.83010(19) 0.0228(9) Uani 1 1 d . . . . .
C4 C 0.2663(3) 0.28109(17) 0.7197(2) 0.0248(9) Uani 1 1 d . . . . .
H4A H 0.313366 0.247293 0.710670 0.030 Uiso 1 1 calc R U . . .
H4B H 0.215470 0.280497 0.678999 0.030 Uiso 1 1 calc R U . . .
C7 C -0.0743(3) 0.63633(19) 0.6529(2) 0.0266(9) Uani 1 1 d . . . . .
H7A H -0.097446 0.653523 0.697578 0.032 Uiso 1 1 calc R U . . .
H7B H -0.094643 0.590681 0.647982 0.032 Uiso 1 1 calc R U . . .
C4E C 0.1245(3) 0.29680(16) 0.0091(2) 0.0221(9) Uani 1 1 d . . . . .
H4EA H 0.174620 0.267186 -0.004940 0.027 Uiso 1 1 calc R U . . .
H4EB H 0.072552 0.297591 -0.030792 0.027 Uiso 1 1 calc R U . . .
C2F C 0.2629(3) 0.65209(19) -0.0439(2) 0.0270(10) Uani 1 1 d . . . . .
H2FA H 0.241344 0.607797 -0.057017 0.032 Uiso 1 1 calc R U . . .
H2FB H 0.245900 0.680290 -0.086054 0.032 Uiso 1 1 calc R U . . .
C9A C 0.0768(3) 0.5618(2) 0.83384(18) 0.0199(9) Uani 1 1 d . . . . .
C2E C 0.2554(3) 0.36153(18) 0.0251(2) 0.0228(9) Uani 1 1 d . . . . .
H2EA H 0.272576 0.407772 0.029648 0.027 Uiso 1 1 calc R U . . .
H2EB H 0.280889 0.344812 -0.018954 0.027 Uiso 1 1 calc R U . . .
C10C C 0.2417(3) 0.70551(18) 0.3121(2) 0.0249(9) Uani 1 1 d . . . . .
H10D H 0.298102 0.702927 0.348215 0.030 Uiso 1 1 calc R U . . .
H10E H 0.198403 0.738957 0.328350 0.030 Uiso 1 1 calc R U . . .
C10D C 0.4282(3) 0.61458(19) 0.1452(2) 0.0221(9) Uani 1 1 d . . . . .
C1A C 0.0560(3) 0.37815(18) 0.8452(2) 0.0209(8) Uani 1 1 d . . . . .
C8C C 0.0573(3) 0.6702(2) 0.3518(3) 0.0359(11) Uani 1 1 d . . . . .
H8CA H -0.011528 0.676531 0.336746 0.054 Uiso 1 1 calc R U . . .
H8CB H 0.085452 0.711420 0.370575 0.054 Uiso 1 1 calc R U . . .
H8CC H 0.065198 0.636981 0.390051 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4527(3) 0.3223(2) 0.6845(2) 0.0332(11) Uani 1 1 d . . . . .
H3A H 0.444130 0.356046 0.646761 0.050 Uiso 1 1 calc R U . . .
H3B H 0.428658 0.280579 0.664221 0.050 Uiso 1 1 calc R U . . .
H3C H 0.521360 0.318254 0.701392 0.050 Uiso 1 1 calc R U . . .
C10 C 0.0919(3) 0.71941(19) 0.6010(2) 0.0286(10) Uani 1 1 d . . . . .
H10A H 0.036620 0.722352 0.563938 0.043 Uiso 1 1 calc R U . . .
H10B H 0.139643 0.689135 0.584504 0.043 Uiso 1 1 calc R U . . .
H10C H 0.121166 0.762603 0.608757 0.043 Uiso 1 1 calc R U . . .
C5C C 0.3923(3) 0.2722(2) 0.4439(2) 0.0301(10) Uani 1 1 d . . . . .
H5CA H 0.368927 0.227168 0.441754 0.045 Uiso 1 1 calc R U . . .
H5CB H 0.338255 0.301880 0.448995 0.045 Uiso 1 1 calc R U . . .
H5CC H 0.440747 0.277368 0.485768 0.045 Uiso 1 1 calc R U . . .
C3E C 0.2976(3) 0.32894(18) 0.0837(2) 0.0239(9) Uani 1 1 d . . . . .
H3EA H 0.282995 0.282354 0.078595 0.036 Uiso 1 1 calc R U . . .
H3EB H 0.272818 0.345579 0.128049 0.036 Uiso 1 1 calc R U . . .
H3EC H 0.367645 0.335353 0.087000 0.036 Uiso 1 1 calc R U . . .
C5E C 0.0889(3) 0.27305(18) 0.0699(2) 0.0292(10) Uani 1 1 d . . . . .
H5EA H 0.068157 0.227806 0.061373 0.044 Uiso 1 1 calc R U . . .
H5EB H 0.033708 0.299507 0.081094 0.044 Uiso 1 1 calc R U . . .
H5EC H 0.139187 0.274706 0.110875 0.044 Uiso 1 1 calc R U . . .
C9C C 0.2708(3) 0.7234(2) 0.2470(3) 0.0382(12) Uani 1 1 d . . . . .
H9CA H 0.215369 0.722959 0.209878 0.057 Uiso 1 1 calc R U . . .
H9CB H 0.319813 0.692828 0.233195 0.057 Uiso 1 1 calc R U . . .
H9CC H 0.298093 0.767455 0.250843 0.057 Uiso 1 1 calc R U . . .
C3C C 0.6224(3) 0.3235(2) 0.3519(2) 0.0326(11) Uani 1 1 d . . . . .
H3CA H 0.612775 0.352134 0.309350 0.049 Uiso 1 1 calc R U . . .
H3CB H 0.602829 0.279011 0.337868 0.049 Uiso 1 1 calc R U . . .
H3CC H 0.690610 0.323730 0.370863 0.049 Uiso 1 1 calc R U . . .
C5F C 0.4333(3) 0.7257(2) -0.0905(2) 0.0336(11) Uani 1 1 d . . . . .
H5FA H 0.380904 0.721780 -0.129840 0.050 Uiso 1 1 calc R U . . .
H5FB H 0.486090 0.696405 -0.100095 0.050 Uiso 1 1 calc R U . . .
H5FC H 0.456822 0.770782 -0.088130 0.050 Uiso 1 1 calc R U . . .
C3F C 0.2161(3) 0.6732(2) 0.0129(3) 0.0356(11) Uani 1 1 d . . . . .
H3FA H 0.146645 0.675282 -0.001971 0.053 Uiso 1 1 calc R U . . .
H3FB H 0.239648 0.716652 0.027833 0.053 Uiso 1 1 calc R U . . .
H3FC H 0.228145 0.642896 0.053854 0.053 Uiso 1 1 calc R U . . .
C8 C -0.1155(3) 0.6706(2) 0.5951(2) 0.0289(10) Uani 1 1 d . . . . .
H8A H -0.091354 0.654411 0.550373 0.043 Uiso 1 1 calc R U . . .
H8B H -0.099269 0.716838 0.601439 0.043 Uiso 1 1 calc R U . . .
H8C H -0.185722 0.665230 0.591804 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2266(3) 0.2668(2) 0.7826(3) 0.0359(11) Uani 1 1 d . . . . .
H5A H 0.206158 0.221111 0.781747 0.054 Uiso 1 1 calc R U . . .
H5B H 0.170698 0.295018 0.786841 0.054 Uiso 1 1 calc R U . . .
H5C H 0.274631 0.274109 0.824304 0.054 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1E S2E 2.3252(10) . ?
Pt1E S2E 2.3252(10) 3_565 ?
Pt1E S1E 2.3158(10) . ?
Pt1E S1E 2.3158(10) 3_565 ?
Pt1F S1F 2.3277(10) 3_665 ?
Pt1F S1F 2.3277(10) . ?
Pt1F S2F 2.3195(10) 3_665 ?
Pt1F S2F 2.3195(10) . ?
Pt1 S4 2.3145(10) . ?
Pt1 S1 2.3143(9) . ?
Pt1 S3 2.3208(10) . ?
Pt1 S2 2.3367(10) . ?
Pt1C S4C 2.3126(10) . ?
Pt1C S1C 2.3252(10) . ?
Pt1C S2C 2.3275(10) . ?
Pt1C S3C 2.3289(10) . ?
S2E C1E 1.733(4) . ?
S4C C6C 1.723(4) . ?
S1C C1C 1.726(4) . ?
S2C C1C 1.732(4) . ?
S4 C6 1.731(4) . ?
S1 C1 1.719(4) . ?
S1E C1E 1.729(4) . ?
S3 C6 1.723(4) . ?
S2 C1 1.737(4) . ?
S3C C6C 1.733(4) . ?
S1F C1F 1.733(4) . ?
S2F C1F 1.728(4) . ?
N2C C6C 1.314(5) . ?
N2C C7C 1.470(5) . ?
N2C C10C 1.475(5) . ?
N1C C1C 1.312(5) . ?
N1C C2C 1.477(5) . ?
N1C C4C 1.465(5) . ?
N1 C1 1.311(5) . ?
N1 C2 1.472(5) . ?
N1 C4 1.475(5) . ?
N2 C9 1.478(5) . ?
N2 C6 1.315(5) . ?
N2 C7 1.475(5) . ?
N1E C1E 1.316(5) . ?
N1E C4E 1.479(5) . ?
N1E C2E 1.464(5) . ?
N1D C1D 1.148(6) . ?
N4B C10B 1.145(6) . ?
C9B C4B 1.400(6) . ?
C9B C10B 1.450(6) . ?
C9B C8B 1.394(6) . ?
N3B C6B 1.148(5) . ?
N1F C4F 1.470(5) . ?
N1F C1F 1.312(5) . ?
N1F C2F 1.472(5) . ?
C4B C3B 1.397(6) . ?
C4B C5B 1.449(6) . ?
N1B C1B 1.144(5) . ?
C7B C2B 1.400(6) . ?
C7B C8B 1.398(6) . ?
C7B C6B 1.438(6) . ?
N3A C6A 1.150(6) . ?
C2B C1B 1.442(6) . ?
C2B C3B 1.402(6) . ?
N2A C5A 1.147(6) . ?
C9D C4D 1.392(6) . ?
C9D C8D 1.405(6) . ?
C9D C10D 1.442(6) . ?
N2B C5B 1.145(6) . ?
N3D C6D 1.149(6) . ?
N2D C5D 1.144(6) . ?
N4A C10A 1.153(6) . ?
N4D C10D 1.143(6) . ?
C7A C8A 1.386(6) . ?
C7A C2A 1.407(6) . ?
C7A C6A 1.449(6) . ?
C8B H8BA 1.0850 . ?
C8A H8AA 1.0850 . ?
C8A C9A 1.390(6) . ?
C2A C3A 1.397(6) . ?
C2A C1A 1.441(6) . ?
C6D C7D 1.441(6) . ?
C4F H4FA 1.0950 . ?
C4F H4FB 1.0950 . ?
C4F C5F 1.526(6) . ?
C9 H9A 1.0950 . ?
C9 H9B 1.0950 . ?
C9 C10 1.528(6) . ?
C7D C2D 1.406(6) . ?
C7D C8D 1.398(6) . ?
C2D C1D 1.436(6) . ?
C2D C3D 1.386(6) . ?
C5A C4A 1.444(6) . ?
C4D C5D 1.458(6) . ?
C4D C3D 1.399(6) . ?
C3B H3BA 1.0850 . ?
C4A C3A 1.393(6) . ?
C4A C9A 1.409(6) . ?
C2C H2CA 1.0950 . ?
C2C H2CB 1.0950 . ?
C2C C3C 1.520(6) . ?
C4C H4CA 1.0950 . ?
C4C H4CB 1.0950 . ?
C4C C5C 1.529(6) . ?
N1A C1A 1.144(5) . ?
C8D H8D 1.0850 . ?
C7C H7CA 1.0950 . ?
C7C H7CB 1.0950 . ?
C7C C8C 1.514(7) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.513(6) . ?
C3D H3D 1.0850 . ?
C3A H3AA 1.0850 . ?
C10A C9A 1.431(6) . ?
C4 H4A 1.0950 . ?
C4 H4B 1.0950 . ?
C4 C5 1.526(6) . ?
C7 H7A 1.0950 . ?
C7 H7B 1.0950 . ?
C7 C8 1.515(6) . ?
C4E H4EA 1.0950 . ?
C4E H4EB 1.0950 . ?
C4E C5E 1.520(6) . ?
C2F H2FA 1.0950 . ?
C2F H2FB 1.0950 . ?
C2F C3F 1.519(6) . ?
C2E H2EA 1.0950 . ?
C2E H2EB 1.0950 . ?
C2E C3E 1.516(6) . ?
C10C H10D 1.0950 . ?
C10C H10E 1.0950 . ?
C10C C9C 1.516(6) . ?
C8C H8CA 1.0950 . ?
C8C H8CB 1.0950 . ?
C8C H8CC 1.0950 . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?
C10 H10A 1.0950 . ?
C10 H10B 1.0950 . ?
C10 H10C 1.0950 . ?
C5C H5CA 1.0950 . ?
C5C H5CB 1.0950 . ?
C5C H5CC 1.0950 . ?
C3E H3EA 1.0950 . ?
C3E H3EB 1.0950 . ?
C3E H3EC 1.0950 . ?
C5E H5EA 1.0950 . ?
C5E H5EB 1.0950 . ?
C5E H5EC 1.0950 . ?
C9C H9CA 1.0950 . ?
C9C H9CB 1.0950 . ?
C9C H9CC 1.0950 . ?
C3C H3CA 1.0950 . ?
C3C H3CB 1.0950 . ?
C3C H3CC 1.0950 . ?
C5F H5FA 1.0950 . ?
C5F H5FB 1.0950 . ?
C5F H5FC 1.0950 . ?
C3F H3FA 1.0950 . ?
C3F H3FB 1.0950 . ?
C3F H3FC 1.0950 . ?
C8 H8A 1.0950 . ?
C8 H8B 1.0950 . ?
C8 H8C 1.0950 . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C5 H5C 1.0950 . ?

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
S2E Pt1E S2E 180.0 . 3_565 ?
S1E Pt1E S2E 104.63(3) 3_565 . ?
S1E Pt1E S2E 104.63(3) . 3_565 ?
S1E Pt1E S2E 75.37(3) . . ?
S1E Pt1E S2E 75.37(3) 3_565 3_565 ?
S1E Pt1E S1E 180.0 3_565 . ?
S1F Pt1F S1F 180.00(5) . 3_665 ?
S2F Pt1F S1F 104.78(4) . 3_665 ?
S2F Pt1F S1F 75.21(4) . . ?
S2F Pt1F S1F 75.22(4) 3_665 3_665 ?
S2F Pt1F S1F 104.79(4) 3_665 . ?
S2F Pt1F S2F 180.0 . 3_665 ?
S4 Pt1 S3 75.34(3) . . ?
S4 Pt1 S2 177.94(4) . . ?
S1 Pt1 S4 103.25(3) . . ?
S1 Pt1 S3 177.55(4) . . ?
S1 Pt1 S2 75.14(3) . . ?
S3 Pt1 S2 106.22(3) . . ?
S4C Pt1C S1C 179.32(4) . . ?
S4C Pt1C S2C 104.28(4) . . ?
S4C Pt1C S3C 75.26(4) . . ?
S1C Pt1C S2C 75.09(3) . . ?
S1C Pt1C S3C 105.36(4) . . ?
S2C Pt1C S3C 178.82(4) . . ?
C1E S2E Pt1E 87.02(14) . . ?
C6C S4C Pt1C 87.65(14) . . ?
C1C S1C Pt1C 87.39(13) . . ?
C1C S2C Pt1C 87.18(14) . . ?
C6 S4 Pt1 87.21(14) . . ?
C1 S1 Pt1 87.79(14) . . ?
C1E S1E Pt1E 87.42(13) . . ?
C6 S3 Pt1 87.19(14) . . ?
C1 S2 Pt1 86.67(14) . . ?
C6C S3C Pt1C 86.91(14) . . ?
C1F S1F Pt1F 87.17(15) . . ?
C1F S2F Pt1F 87.56(14) . . ?
C6C N2C C7C 122.9(4) . . ?
C6C N2C C10C 120.8(4) . . ?
C7C N2C C10C 116.3(3) . . ?
C1C N1C C2C 121.8(3) . . ?
C1C N1C C4C 121.7(3) . . ?
C4C N1C C2C 116.4(3) . . ?
C1 N1 C2 122.0(3) . . ?
C1 N1 C4 121.2(3) . . ?
C2 N1 C4 116.8(3) . . ?
C6 N2 C9 120.7(4) . . ?
C6 N2 C7 121.4(4) . . ?
C7 N2 C9 117.8(3) . . ?
C1E N1E C4E 120.3(3) . . ?
C1E N1E C2E 122.0(3) . . ?
C2E N1E C4E 117.6(3) . . ?
C4B C9B C10B 119.7(4) . . ?
C8B C9B C4B 121.1(4) . . ?
C8B C9B C10B 119.2(4) . . ?
C4F N1F C2F 116.4(3) . . ?
C1F N1F C4F 121.2(4) . . ?
C1F N1F C2F 122.4(4) . . ?
C9B C4B C5B 120.3(4) . . ?
C3B C4B C9B 120.8(4) . . ?
C3B C4B C5B 118.9(4) . . ?
C2B C7B C6B 120.0(4) . . ?
C8B C7B C2B 120.5(4) . . ?
C8B C7B C6B 119.4(4) . . ?
C7B C2B C1B 119.6(4) . . ?
C7B C2B C3B 121.1(4) . . ?
C3B C2B C1B 119.2(4) . . ?
N4B C10B C9B 177.9(5) . . ?
N1B C1B C2B 179.2(5) . . ?
C4D C9D C8D 120.5(4) . . ?
C4D C9D C10D 120.0(4) . . ?
C8D C9D C10D 119.5(4) . . ?
S1E C1E S2E 110.1(2) . . ?
N1E C1E S2E 125.3(3) . . ?
N1E C1E S1E 124.7(3) . . ?
C8A C7A C2A 120.3(4) . . ?
C8A C7A C6A 119.4(4) . . ?
C2A C7A C6A 120.2(4) . . ?
C9B C8B C7B 118.4(4) . . ?
C9B C8B H8BA 120.8 . . ?
C7B C8B H8BA 120.8 . . ?
S4C C6C S3C 110.2(2) . . ?
N2C C6C S4C 124.5(3) . . ?
N2C C6C S3C 125.4(3) . . ?
C7A C8A H8AA 120.0 . . ?
C7A C8A C9A 120.0(4) . . ?
C9A C8A H8AA 120.0 . . ?
C7A C2A C1A 120.4(4) . . ?
C3A C2A C7A 120.1(4) . . ?
C3A C2A C1A 119.6(4) . . ?
N3D C6D C7D 177.3(4) . . ?
N1F C4F H4FA 109.2 . . ?
N1F C4F H4FB 109.2 . . ?
N1F C4F C5F 112.1(4) . . ?
H4FA C4F H4FB 107.9 . . ?
C5F C4F H4FA 109.2 . . ?
C5F C4F H4FB 109.2 . . ?
N2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
N2 C9 C10 113.1(4) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S3 C6 S4 110.2(2) . . ?
N2 C6 S4 125.2(3) . . ?
N2 C6 S3 124.6(3) . . ?
C2D C7D C6D 120.0(4) . . ?
C8D C7D C6D 119.1(4) . . ?
C8D C7D C2D 120.9(4) . . ?
C7D C2D C1D 119.1(4) . . ?
C3D C2D C7D 120.9(4) . . ?
C3D C2D C1D 120.0(4) . . ?
S1 C1 S2 110.3(2) . . ?
N1 C1 S1 124.5(3) . . ?
N1 C1 S2 125.2(3) . . ?
N2A C5A C4A 178.9(5) . . ?
C9D C4D C5D 119.4(4) . . ?
C9D C4D C3D 121.4(4) . . ?
C3D C4D C5D 119.2(4) . . ?
S2F C1F S1F 110.0(2) . . ?
N1F C1F S1F 125.3(3) . . ?
N1F C1F S2F 124.6(3) . . ?
C4B C3B C2B 118.0(4) . . ?
C4B C3B H3BA 121.0 . . ?
C2B C3B H3BA 121.0 . . ?
C3A C4A C5A 118.7(4) . . ?
C3A C4A C9A 120.5(4) . . ?
C9A C4A C5A 120.8(4) . . ?
S1C C1C S2C 110.2(2) . . ?
N1C C1C S1C 124.6(3) . . ?
N1C C1C S2C 125.3(3) . . ?
N2D C5D C4D 177.8(5) . . ?
N1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
N1C C2C C3C 112.6(3) . . ?
H2CA C2C H2CB 107.8 . . ?
C3C C2C H2CA 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
N3A C6A C7A 179.0(5) . . ?
N1C C4C H4CA 109.0 . . ?
N1C C4C H4CB 109.0 . . ?
N1C C4C C5C 112.9(4) . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C H4CA 109.0 . . ?
C5C C4C H4CB 109.0 . . ?
N1D C1D C2D 179.2(5) . . ?
C9D C8D H8D 121.0 . . ?
C7D C8D C9D 118.0(4) . . ?
C7D C8D H8D 121.0 . . ?
N2C C7C H7CA 109.2 . . ?
N2C C7C H7CB 109.2 . . ?
N2C C7C C8C 112.0(4) . . ?
H7CA C7C H7CB 107.9 . . ?
C8C C7C H7CA 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
N2B C5B C4B 178.9(5) . . ?
N1 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
N1 C2 C3 111.1(4) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2D C3D C4D 118.2(4) . . ?
C2D C3D H3D 120.9 . . ?
C4D C3D H3D 120.9 . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A C2A 119.3(4) . . ?
C4A C3A H3AA 120.4 . . ?
N3B C6B C7B 178.0(4) . . ?
N4A C10A C9A 179.2(5) . . ?
N1 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
N1 C4 C5 112.7(4) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
N2 C7 C8 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N1E C4E H4EA 108.9 . . ?
N1E C4E H4EB 108.9 . . ?
N1E C4E C5E 113.5(3) . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E H4EA 108.9 . . ?
C5E C4E H4EB 108.9 . . ?
N1F C2F H2FA 109.1 . . ?
N1F C2F H2FB 109.1 . . ?
N1F C2F C3F 112.4(4) . . ?
H2FA C2F H2FB 107.9 . . ?
C3F C2F H2FA 109.1 . . ?
C3F C2F H2FB 109.1 . . ?
C8A C9A C4A 119.8(4) . . ?
C8A C9A C10A 120.1(4) . . ?
C4A C9A C10A 120.1(4) . . ?
N1E C2E H2EA 109.0 . . ?
N1E C2E H2EB 109.0 . . ?
N1E C2E C3E 113.1(3) . . ?
H2EA C2E H2EB 107.8 . . ?
C3E C2E H2EA 109.0 . . ?
C3E C2E H2EB 109.0 . . ?
N2C C10C H10D 109.1 . . ?
N2C C10C H10E 109.1 . . ?
N2C C10C C9C 112.4(4) . . ?
H10D C10C H10E 107.9 . . ?
C9C C10C H10D 109.1 . . ?
C9C C10C H10E 109.1 . . ?
N4D C10D C9D 178.4(5) . . ?
N1A C1A C2A 178.5(5) . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C10C C9C H9CA 109.5 . . ?
C10C C9C H9CB 109.5 . . ?
C10C C9C H9CC 109.5 . . ?
H9CA C9C H9CB 109.5 . . ?
H9CA C9C H9CC 109.5 . . ?
H9CB C9C H9CC 109.5 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Pt1E S2E C1E S1E -3.17(18) . . . . ?
Pt1E S2E C1E N1E 174.8(3) . . . . ?
Pt1E S1E C1E S2E 3.18(18) . . . . ?
Pt1E S1E C1E N1E -174.8(3) . . . . ?
Pt1F S1F C1F S2F -0.68(19) . . . . ?
Pt1F S1F C1F N1F 179.6(4) . . . . ?
Pt1F S2F C1F S1F 0.69(19) . . . . ?
Pt1F S2F C1F N1F -179.6(4) . . . . ?
Pt1 S4 C6 S3 2.98(19) . . . . ?
Pt1 S4 C6 N2 -175.0(4) . . . . ?
Pt1 S1 C1 S2 -2.98(19) . . . . ?
Pt1 S1 C1 N1 177.1(4) . . . . ?
Pt1 S3 C6 S4 -2.97(19) . . . . ?
Pt1 S3 C6 N2 175.0(4) . . . . ?
Pt1 S2 C1 S1 2.95(19) . . . . ?
Pt1 S2 C1 N1 -177.1(4) . . . . ?
Pt1C S4C C6C S3C 0.98(19) . . . . ?
Pt1C S4C C6C N2C -179.2(4) . . . . ?
Pt1C S1C C1C S2C -3.70(19) . . . . ?
Pt1C S1C C1C N1C 176.3(4) . . . . ?
Pt1C S2C C1C S1C 3.70(19) . . . . ?
Pt1C S2C C1C N1C -176.3(4) . . . . ?
Pt1C S3C C6C S4C -0.97(19) . . . . ?
Pt1C S3C C6C N2C 179.2(4) . . . . ?
C9B C4B C3B C2B -1.1(6) . . . . ?
C4B C9B C8B C7B -2.8(6) . . . . ?
C7B C2B C3B C4B 0.6(6) . . . . ?
C2B C7B C8B C9B 2.3(6) . . . . ?
C10B C9B C4B C3B -177.6(4) . . . . ?
C10B C9B C4B C5B 0.1(6) . . . . ?
C10B C9B C8B C7B 177.0(4) . . . . ?
C1B C2B C3B C4B 179.0(4) . . . . ?
C9D C4D C3D C2D -1.4(6) . . . . ?
C1E N1E C4E C5E -78.9(5) . . . . ?
C1E N1E C2E C3E 123.3(4) . . . . ?
C7A C8A C9A C4A -1.0(6) . . . . ?
C7A C8A C9A C10A 178.8(4) . . . . ?
C7A C2A C3A C4A 1.7(6) . . . . ?
C8B C9B C4B C3B 2.3(6) . . . . ?
C8B C9B C4B C5B 180.0(4) . . . . ?
C8B C7B C2B C1B -179.7(4) . . . . ?
C8B C7B C2B C3B -1.2(6) . . . . ?
C6C N2C C7C C8C 104.0(5) . . . . ?
C6C N2C C10C C9C 89.4(5) . . . . ?
C8A C7A C2A C3A -2.0(6) . . . . ?
C8A C7A C2A C1A 178.5(4) . . . . ?
C2A C7A C8A C9A 1.6(6) . . . . ?
C6D C7D C2D C1D 3.3(6) . . . . ?
C6D C7D C2D C3D -178.7(4) . . . . ?
C6D C7D C8D C9D 179.9(4) . . . . ?
C4F N1F C1F S1F 177.1(3) . . . . ?
C4F N1F C1F S2F -2.5(6) . . . . ?
C4F N1F C2F C3F -73.5(5) . . . . ?
C9 N2 C6 S4 177.5(3) . . . . ?
C9 N2 C6 S3 -0.2(6) . . . . ?
C9 N2 C7 C8 57.8(5) . . . . ?
C6 N2 C9 C10 82.8(5) . . . . ?
C6 N2 C7 C8 -125.8(4) . . . . ?
C7D C2D C3D C4D -0.1(6) . . . . ?
C2D C7D C8D C9D 1.0(6) . . . . ?
C1 N1 C2 C3 -99.1(4) . . . . ?
C1 N1 C4 C5 -85.9(5) . . . . ?
C5A C4A C3A C2A 179.7(4) . . . . ?
C5A C4A C9A C8A 180.0(4) . . . . ?
C5A C4A C9A C10A 0.1(6) . . . . ?
C4D C9D C8D C7D -2.4(6) . . . . ?
C1F N1F C4F C5F 84.0(5) . . . . ?
C1F N1F C2F C3F 108.0(5) . . . . ?
C1C N1C C2C C3C -105.3(4) . . . . ?
C1C N1C C4C C5C -85.2(5) . . . . ?
C5D C4D C3D C2D -179.6(4) . . . . ?
C2C N1C C1C S1C -175.1(3) . . . . ?
C2C N1C C1C S2C 4.8(6) . . . . ?
C2C N1C C4C C5C 94.0(4) . . . . ?
C6A C7A C8A C9A -179.3(4) . . . . ?
C6A C7A C2A C3A 178.9(4) . . . . ?
C6A C7A C2A C1A -0.6(6) . . . . ?
C4C N1C C1C S1C 4.1(6) . . . . ?
C4C N1C C1C S2C -175.9(3) . . . . ?
C4C N1C C2C C3C 75.4(5) . . . . ?
C1D C2D C3D C4D 177.9(4) . . . . ?
C8D C9D C4D C5D -179.1(4) . . . . ?
C8D C9D C4D C3D 2.7(6) . . . . ?
C8D C7D C2D C1D -177.7(4) . . . . ?
C8D C7D C2D C3D 0.3(6) . . . . ?
C7C N2C C6C S4C 177.9(3) . . . . ?
C7C N2C C6C S3C -2.3(6) . . . . ?
C7C N2C C10C C9C -91.1(5) . . . . ?
C5B C4B C3B C2B -178.8(4) . . . . ?
C2 N1 C1 S1 -176.4(3) . . . . ?
C2 N1 C1 S2 3.7(6) . . . . ?
C2 N1 C4 C5 95.1(4) . . . . ?
C3A C4A C9A C8A 0.8(6) . . . . ?
C3A C4A C9A C10A -179.0(4) . . . . ?
C6B C7B C2B C1B 1.7(6) . . . . ?
C6B C7B C2B C3B -179.9(4) . . . . ?
C6B C7B C8B C9B -179.0(4) . . . . ?
C4 N1 C1 S1 4.7(6) . . . . ?
C4 N1 C1 S2 -175.3(3) . . . . ?
C4 N1 C2 C3 79.9(4) . . . . ?
C7 N2 C9 C10 -100.9(4) . . . . ?
C7 N2 C6 S4 1.2(6) . . . . ?
C7 N2 C6 S3 -176.4(3) . . . . ?
C4E N1E C1E S2E -177.0(3) . . . . ?
C4E N1E C1E S1E 0.7(5) . . . . ?
C4E N1E C2E C3E -60.1(5) . . . . ?
C2F N1F C4F C5F -94.5(4) . . . . ?
C2F N1F C1F S1F -4.5(6) . . . . ?
C2F N1F C1F S2F 175.9(3) . . . . ?
C9A C4A C3A C2A -1.1(6) . . . . ?
C2E N1E C1E S2E -0.5(6) . . . . ?
C2E N1E C1E S1E 177.2(3) . . . . ?
C2E N1E C4E C5E 104.5(4) . . . . ?
C10C N2C C6C S4C -2.7(6) . . . . ?
C10C N2C C6C S3C 177.2(3) . . . . ?
C10C N2C C7C C8C -75.5(5) . . . . ?
C10D C9D C4D C5D 1.5(6) . . . . ?
C10D C9D C4D C3D -176.8(4) . . . . ?
C10D C9D C8D C7D 177.0(4) . . . . ?
C1A C2A C3A C4A -178.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.686
_oxdiff_exptl_absorpt_empirical_full_min 0.477
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetonitrile mixture'
####################################################################### 
# 
# 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_m314
_database_code_depnum_ccdc_archive 'CCDC 2482471'
loop_
_audit_author_name
_audit_author_address
'Sergey Baykov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_audit_creation_date             2024-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 N2 Pd S4, C10 H2 N4'
_chemical_formula_sum            'C20 H22 N6 Pd S4'
_chemical_formula_weight         581.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H21 N6 Pd S4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.5498(2)
_cell_length_b                   22.9143(3)
_cell_length_c                   20.5914(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.8330(10)
_cell_angle_gamma                90
_cell_volume                     7298.99(17)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    16120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8520
_cell_measurement_theta_min      3.4390
_shelx_estimated_absorpt_T_max   0.516
_shelx_estimated_absorpt_T_min   0.349
_exptl_absorpt_coefficient_mu    9.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35342
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.231
_diffrn_reflns_theta_min         3.447
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -19.00   1.00   20.00    --  -41.31 -38.00   0.00   96
  2  ω    -66.00 -16.00   1.00   20.00    --  -41.31  38.00-180.00   50
  3  ω     17.00  69.00   1.00   20.00    --   41.31 -99.00 -60.00   52
  4  ω     65.00 106.00   1.00   20.00    --   41.31 178.00 -90.00   41
  5  ω     70.00 102.00   1.00   60.00    --  112.00-125.00-120.00   32
  6  ω     87.00 156.00   1.00   60.00    --  112.00  45.00-120.00   69
  7  ω     37.00  67.00   1.00   60.00    --  112.00 -77.00 -30.00   30
  8  ω    142.00 177.00   1.00   60.00    --  112.00  45.00 120.00   35
  9  ω    108.00 178.00   1.00   60.00    --  112.00  77.00 -30.00   70
 10  ω     83.00 140.00   1.00   60.00    --  112.00 -30.00  30.00   57
 11  ω     54.00  80.00   1.00   60.00    --  112.00 -77.00-150.00   26
 12  ω    103.00 168.00   1.00   60.00    --  112.00  77.00  90.00   65
 13  ω     62.00 102.00   1.00   60.00    --  112.00 -95.00 -60.00   40
 14  ω     42.00  67.00   1.00   60.00    --  112.00 -30.00  30.00   25
 15  ω     78.00 144.00   1.00   60.00    --  112.00 -77.00 -30.00   66
 16  ω     50.00 112.00   1.00   60.00    --  112.00-125.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0993534000
_diffrn_orient_matrix_UB_12      0.0026905000
_diffrn_orient_matrix_UB_13      0.0110716000
_diffrn_orient_matrix_UB_21      -0.0027952000
_diffrn_orient_matrix_UB_22      0.0651794000
_diffrn_orient_matrix_UB_23      -0.0185838000
_diffrn_orient_matrix_UB_31      -0.0053813000
_diffrn_orient_matrix_UB_32      0.0163055000
_diffrn_orient_matrix_UB_33      0.0720590000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12103
_reflns_number_total             14974
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.178
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         14974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0644P)²+3.7130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4C(H4CA,H4CB), C4F(H4FA,H4FB), C9(H9A,H9B), C4E(H4EA,H4EB), C4(H4A,H4B),
 C2C(H2CA,H2CB), C9C(H9CA,H9CB), C2(H2A,H2B), C2E(H2EA,H2EB), C2F(H2FA,H2FB),
 C7(H7A,H7B), C7C(H7CA,H7CB)
2.b Aromatic/amide H refined with riding coordinates:
 C8A(H8AA), C8B(H8BA), C3B(H3BA), C3A(H3AA), C3D(H3D), C8D(H8D)
2.c Idealised Me refined as rotating group:
 C3E(H3EA,H3EB,H3EC), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C5E(H5EA,H5EB,
 H5EC), C3(H3A,H3B,H3C), C3C(H3CA,H3CB,H3CC), C5F(H5FA,H5FB,H5FC), C5C(H5CA,
 H5CB,H5CC), C10C(H10D,H10E,H10F), C8C(H8CA,H8CB,H8CC), C3F(H3FA,H3FB,H3FC),
 C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1F Pd 0.500000 0.500000 0.000000 0.01636(8) Uani 1 2 d S . P . .
Pd1E Pd 0.000000 0.500000 0.000000 0.01573(8) Uani 1 2 d S . P . .
Pd1 Pd 0.17027(2) 0.49077(2) 0.67831(2) 0.01622(7) Uani 1 1 d . . . . .
Pd1C Pd 0.33427(2) 0.49532(2) 0.34081(2) 0.01632(7) Uani 1 1 d . . . . .
S3 S 0.02835(4) 0.52171(3) 0.65831(4) 0.01869(14) Uani 1 1 d . . . . .
S2 S 0.31176(4) 0.45642(3) 0.70142(4) 0.01930(15) Uani 1 1 d . . . . .
S2F S 0.51463(4) 0.60057(3) -0.00571(4) 0.01920(15) Uani 1 1 d . . . . .
S2E S 0.14468(4) 0.47375(3) 0.02082(4) 0.01925(15) Uani 1 1 d . . . . .
S1E S -0.00268(4) 0.39905(3) 0.00432(3) 0.01808(15) Uani 1 1 d . . . . .
S1 S 0.15540(4) 0.39071(3) 0.68721(4) 0.01933(15) Uani 1 1 d . . . . .
S1C S 0.31933(4) 0.39450(3) 0.34706(4) 0.01944(15) Uani 1 1 d . . . . .
S4 S 0.18054(4) 0.59177(3) 0.67248(4) 0.01937(15) Uani 1 1 d . . . . .
S3C S 0.19369(4) 0.53097(3) 0.32012(4) 0.02020(15) Uani 1 1 d . . . . .
S2C S 0.47513(4) 0.46087(3) 0.36352(4) 0.01924(15) Uani 1 1 d . . . . .
S4C S 0.35088(4) 0.59538(3) 0.33511(4) 0.01937(15) Uani 1 1 d . . . . .
S1F S 0.35865(4) 0.53443(3) -0.01844(4) 0.02058(15) Uani 1 1 d . . . . .
N1C N 0.47316(15) 0.34439(11) 0.38323(12) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.30828(15) 0.33978(11) 0.72178(12) 0.0191(5) Uani 1 1 d . . . . .
N2 N 0.02220(16) 0.63944(11) 0.65855(13) 0.0208(5) Uani 1 1 d . . . . .
N2C N 0.19775(15) 0.64852(11) 0.30818(12) 0.0188(5) Uani 1 1 d . . . . .
N1E N 0.15897(15) 0.35619(11) 0.01772(12) 0.0187(5) Uani 1 1 d . . . . .
N1F N 0.35906(16) 0.65189(11) -0.02891(13) 0.0212(5) Uani 1 1 d . . . . .
N3A N 0.28571(17) 0.40615(13) 0.86658(13) 0.0273(6) Uani 1 1 d . . . . .
C2B C 0.25353(18) 0.43704(13) 0.52519(14) 0.0179(6) Uani 1 1 d . . . . .
N4B N 0.25176(17) 0.66698(13) 0.47616(15) 0.0283(6) Uani 1 1 d . . . . .
N1D N 0.44339(18) 0.32587(12) 0.22347(14) 0.0282(6) Uani 1 1 d . . . . .
N3B N 0.47468(16) 0.40854(12) 0.53001(13) 0.0244(5) Uani 1 1 d . . . . .
N2D N 0.20988(17) 0.58042(13) 0.15736(14) 0.0275(6) Uani 1 1 d . . . . .
C2D C 0.43464(19) 0.43475(13) 0.18971(14) 0.0197(6) Uani 1 1 d . . . . .
N1B N 0.25765(18) 0.32702(12) 0.55382(14) 0.0282(6) Uani 1 1 d . . . . .
C2A C 0.06425(19) 0.44132(13) 0.84232(15) 0.0189(6) Uani 1 1 d . . . . .
C9A C 0.07780(18) 0.56200(14) 0.83348(13) 0.0195(6) Uani 1 1 d . . . . .
C9B C 0.25251(17) 0.55578(15) 0.49694(14) 0.0186(6) Uani 1 1 d . . . . .
C9D C 0.4306(2) 0.55259(14) 0.15832(15) 0.0207(6) Uani 1 1 d . . . . .
N4D N 0.42498(18) 0.66374(12) 0.13577(14) 0.0282(6) Uani 1 1 d . . . . .
N3D N 0.65450(17) 0.40587(13) 0.18615(14) 0.0278(6) Uani 1 1 d . . . . .
N1A N 0.04982(17) 0.32896(11) 0.84813(14) 0.0268(6) Uani 1 1 d . . . . .
C1 C 0.26554(17) 0.38805(12) 0.70599(14) 0.0174(5) Uani 1 1 d . . . . .
C6C C 0.24029(18) 0.59933(13) 0.31900(14) 0.0176(5) Uani 1 1 d . . . . .
C1E C 0.10870(19) 0.40226(13) 0.01554(14) 0.0185(5) Uani 1 1 d . . . . .
C8A C 0.15272(18) 0.52833(14) 0.84194(14) 0.0197(6) Uani 1 1 d . . . . .
H8AA H 0.215693 0.549073 0.844376 0.024 Uiso 1 1 calc R U . . .
N2B N 0.03044(16) 0.58321(13) 0.49326(14) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.06935(18) 0.59195(13) 0.66178(14) 0.0180(5) Uani 1 1 d . . . . .
N4A N 0.09062(19) 0.67418(12) 0.82641(15) 0.0320(7) Uani 1 1 d . . . . .
C1F C 0.40350(18) 0.60349(13) -0.01952(14) 0.0190(6) Uani 1 1 d . . . . .
N2A N -0.14371(17) 0.59716(13) 0.81110(14) 0.0285(6) Uani 1 1 d . . . . .
C1D C 0.43893(19) 0.37409(14) 0.20854(15) 0.0226(6) Uani 1 1 d . . . . .
C1C C 0.42957(18) 0.39225(12) 0.36714(14) 0.0186(6) Uani 1 1 d . . . . .
C10D C 0.42813(18) 0.61433(14) 0.14491(14) 0.0217(6) Uani 1 1 d . . . . .
C4B C 0.17467(18) 0.52640(14) 0.50465(14) 0.0190(6) Uani 1 1 d . . . . .
C6A C 0.22360(19) 0.43301(13) 0.85782(14) 0.0208(6) Uani 1 1 d . . . . .
C6B C 0.41147(19) 0.43435(13) 0.52431(14) 0.0193(6) Uani 1 1 d . . . . .
C8B C 0.33071(18) 0.52528(14) 0.50238(14) 0.0189(6) Uani 1 1 d . . . . .
H8BA H 0.390444 0.547647 0.495006 0.023 Uiso 1 1 calc R U . . .
C10B C 0.25187(18) 0.61763(14) 0.48442(15) 0.0204(6) Uani 1 1 d . . . . .
C7A C 0.14641(18) 0.46823(13) 0.84722(14) 0.0191(6) Uani 1 1 d . . . . .
C3B C 0.17533(18) 0.46681(13) 0.51884(14) 0.0201(6) Uani 1 1 d . . . . .
H3BA H 0.115469 0.444040 0.524839 0.024 Uiso 1 1 calc R U . . .
C4D C 0.35409(19) 0.52287(13) 0.16802(15) 0.0199(6) Uani 1 1 d . . . . .
C4C C 0.43067(19) 0.28697(13) 0.38058(16) 0.0220(6) Uani 1 1 d . . . . .
H4CA H 0.478139 0.253382 0.371598 0.026 Uiso 1 1 calc R U . . .
H4CB H 0.379879 0.286313 0.339652 0.026 Uiso 1 1 calc R U . . .
C7B C 0.33153(17) 0.46614(13) 0.51728(14) 0.0173(6) Uani 1 1 d . . . . .
C4A C -0.00418(19) 0.53533(13) 0.82904(14) 0.0201(6) Uani 1 1 d . . . . .
C3A C -0.01106(18) 0.47496(13) 0.83345(14) 0.0199(6) Uani 1 1 d . . . . .
H3AA H -0.074091 0.454231 0.830044 0.024 Uiso 1 1 calc R U . . .
C6D C 0.5917(2) 0.43231(14) 0.18320(15) 0.0232(6) Uani 1 1 d . . . . .
C4F C 0.40205(19) 0.70905(13) -0.02584(16) 0.0228(6) Uani 1 1 d . . . . .
H4FA H 0.456462 0.708001 0.012327 0.027 Uiso 1 1 calc R U . . .
H4FB H 0.356435 0.742232 -0.012325 0.027 Uiso 1 1 calc R U . . .
C3D C 0.35554(19) 0.46385(14) 0.18420(15) 0.0222(6) Uani 1 1 d . . . . .
H3D H 0.296437 0.441036 0.192339 0.027 Uiso 1 1 calc R U . . .
C9 C 0.06279(19) 0.69783(13) 0.66411(16) 0.0232(6) Uani 1 1 d . . . . .
H9A H 0.118645 0.696151 0.701011 0.028 Uiso 1 1 calc R U . . .
H9B H 0.016424 0.728949 0.680941 0.028 Uiso 1 1 calc R U . . .
C4E C 0.12198(19) 0.29683(12) 0.00997(15) 0.0223(6) Uani 1 1 d . . . . .
H4EA H 0.171849 0.267133 -0.004441 0.027 Uiso 1 1 calc R U . . .
H4EB H 0.069257 0.297418 -0.029557 0.027 Uiso 1 1 calc R U . . .
C8D C 0.50974(19) 0.52303(14) 0.16275(14) 0.0210(6) Uani 1 1 d . . . . .
H8D H 0.568701 0.545737 0.154008 0.025 Uiso 1 1 calc R U . . .
C5B C 0.09427(18) 0.55799(14) 0.49838(15) 0.0215(6) Uani 1 1 d . . . . .
C5A C -0.08187(19) 0.57015(13) 0.81935(15) 0.0213(6) Uani 1 1 d . . . . .
C1B C 0.25563(18) 0.37573(14) 0.54152(15) 0.0212(6) Uani 1 1 d . . . . .
C7D C 0.51139(18) 0.46408(14) 0.17856(14) 0.0188(6) Uani 1 1 d . . . . .
C5D C 0.27298(19) 0.55457(14) 0.16223(15) 0.0231(6) Uani 1 1 d . . . . .
C10A C 0.08459(19) 0.62434(14) 0.82924(15) 0.0231(6) Uani 1 1 d . . . . .
C1A C 0.05668(18) 0.37900(13) 0.84610(14) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.26545(19) 0.28254(13) 0.71912(16) 0.0235(6) Uani 1 1 d . . . . .
H4A H 0.312675 0.248870 0.709894 0.028 Uiso 1 1 calc R U . . .
H4B H 0.214552 0.282123 0.678258 0.028 Uiso 1 1 calc R U . . .
C2C C 0.56663(19) 0.34522(14) 0.40467(16) 0.0229(6) Uani 1 1 d . . . . .
H2CA H 0.579264 0.317768 0.448119 0.028 Uiso 1 1 calc R U . . .
H2CB H 0.586066 0.389867 0.418263 0.028 Uiso 1 1 calc R U . . .
C9C C 0.24284(19) 0.70507(13) 0.31182(16) 0.0239(6) Uani 1 1 d . . . . .
H9CA H 0.298909 0.702364 0.348435 0.029 Uiso 1 1 calc R U . . .
H9CB H 0.199350 0.738571 0.327734 0.029 Uiso 1 1 calc R U . . .
C3E C 0.29608(19) 0.32858(14) 0.08329(15) 0.0248(6) Uani 1 1 d . . . . .
H3EA H 0.280153 0.282111 0.078782 0.037 Uiso 1 1 calc R U . . .
H3EB H 0.272121 0.346074 0.127549 0.037 Uiso 1 1 calc R U . . .
H3EC H 0.366308 0.334136 0.086215 0.037 Uiso 1 1 calc R U . . .
C2 C 0.40198(19) 0.33977(14) 0.74109(16) 0.0233(6) Uani 1 1 d . . . . .
H2A H 0.416595 0.308974 0.781364 0.028 Uiso 1 1 calc R U . . .
H2B H 0.421904 0.383308 0.758652 0.028 Uiso 1 1 calc R U . . .
C2E C 0.25411(18) 0.36097(14) 0.02427(15) 0.0232(6) Uani 1 1 d . . . . .
H2EA H 0.272278 0.407096 0.028194 0.028 Uiso 1 1 calc R U . . .
H2EB H 0.278616 0.343437 -0.019765 0.028 Uiso 1 1 calc R U . . .
C2F C 0.26442(19) 0.65258(15) -0.04442(17) 0.0274(7) Uani 1 1 d . . . . .
H2FA H 0.242366 0.608568 -0.058542 0.033 Uiso 1 1 calc R U . . .
H2FB H 0.247857 0.681479 -0.086168 0.033 Uiso 1 1 calc R U . . .
C8 C -0.11523(19) 0.67064(16) 0.59546(17) 0.0296(7) Uani 1 1 d . . . . .
H8A H -0.090807 0.654147 0.550919 0.044 Uiso 1 1 calc R U . . .
H8B H -0.099443 0.717044 0.601252 0.044 Uiso 1 1 calc R U . . .
H8C H -0.185470 0.664971 0.592016 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0922(2) 0.71975(14) 0.60031(17) 0.0276(7) Uani 1 1 d . . . . .
H10A H 0.037213 0.720131 0.562618 0.041 Uiso 1 1 calc R U . . .
H10B H 0.142625 0.690864 0.585186 0.041 Uiso 1 1 calc R U . . .
H10C H 0.118008 0.764033 0.607167 0.041 Uiso 1 1 calc R U . . .
C5E C 0.0878(2) 0.27331(14) 0.07108(17) 0.0286(7) Uani 1 1 d . . . . .
H5EA H 0.067615 0.227863 0.063124 0.043 Uiso 1 1 calc R U . . .
H5EB H 0.032309 0.299489 0.082439 0.043 Uiso 1 1 calc R U . . .
H5EC H 0.138635 0.275577 0.111885 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4532(2) 0.32306(15) 0.68510(18) 0.0316(7) Uani 1 1 d . . . . .
H3A H 0.442201 0.355419 0.646008 0.047 Uiso 1 1 calc R U . . .
H3B H 0.432234 0.280049 0.666475 0.047 Uiso 1 1 calc R U . . .
H3C H 0.522124 0.321626 0.702364 0.047 Uiso 1 1 calc R U . . .
C7 C -0.07382(19) 0.63721(14) 0.65365(16) 0.0254(6) Uani 1 1 d . . . . .
H7A H -0.095856 0.655424 0.698254 0.030 Uiso 1 1 calc R U . . .
H7B H -0.094813 0.591618 0.649880 0.030 Uiso 1 1 calc R U . . .
C3C C 0.6210(2) 0.32364(16) 0.35229(18) 0.0317(7) Uani 1 1 d . . . . .
H3CA H 0.612792 0.353031 0.310184 0.048 Uiso 1 1 calc R U . . .
H3CB H 0.600263 0.279614 0.337115 0.048 Uiso 1 1 calc R U . . .
H3CC H 0.689181 0.322728 0.371823 0.048 Uiso 1 1 calc R U . . .
C5F C 0.4352(2) 0.72629(16) -0.09041(18) 0.0318(7) Uani 1 1 d . . . . .
H5FA H 0.383272 0.721096 -0.130083 0.048 Uiso 1 1 calc R U . . .
H5FB H 0.489717 0.698267 -0.099521 0.048 Uiso 1 1 calc R U . . .
H5FC H 0.456330 0.771892 -0.087953 0.048 Uiso 1 1 calc R U . . .
C7C C 0.10313(19) 0.65064(15) 0.29195(17) 0.0277(7) Uani 1 1 d . . . . .
H7CA H 0.079857 0.607347 0.275965 0.033 Uiso 1 1 calc R U . . .
H7CB H 0.087701 0.681071 0.251445 0.033 Uiso 1 1 calc R U . . .
C5C C 0.3909(2) 0.27234(15) 0.44353(17) 0.0292(7) Uani 1 1 d . . . . .
H5CA H 0.367254 0.227285 0.441257 0.044 Uiso 1 1 calc R U . . .
H5CB H 0.336945 0.302033 0.449135 0.044 Uiso 1 1 calc R U . . .
H5CC H 0.439895 0.277210 0.485263 0.044 Uiso 1 1 calc R U . . .
C10C C 0.2730(2) 0.72320(16) 0.24670(18) 0.0336(8) Uani 1 1 d . . . . .
H10D H 0.218268 0.721795 0.208793 0.050 Uiso 1 1 calc R U . . .
H10E H 0.323425 0.693221 0.233878 0.050 Uiso 1 1 calc R U . . .
H10F H 0.298923 0.767632 0.250596 0.050 Uiso 1 1 calc R U . . .
C8C C 0.0569(2) 0.66979(16) 0.34986(19) 0.0347(8) Uani 1 1 d . . . . .
H8CA H -0.012301 0.674341 0.334675 0.052 Uiso 1 1 calc R U . . .
H8CB H 0.083040 0.711768 0.368006 0.052 Uiso 1 1 calc R U . . .
H8CC H 0.066720 0.637061 0.388658 0.052 Uiso 1 1 calc R U . . .
C3F C 0.2175(2) 0.67297(17) 0.01242(19) 0.0352(8) Uani 1 1 d . . . . .
H3FA H 0.148055 0.675756 -0.002931 0.053 Uiso 1 1 calc R U . . .
H3FB H 0.241676 0.716012 0.028503 0.053 Uiso 1 1 calc R U . . .
H3FC H 0.228670 0.641867 0.052770 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2257(2) 0.26768(15) 0.78189(19) 0.0340(8) Uani 1 1 d . . . . .
H5A H 0.205742 0.221838 0.780689 0.051 Uiso 1 1 calc R U . . .
H5B H 0.169386 0.295545 0.786133 0.051 Uiso 1 1 calc R U . . .
H5C H 0.273636 0.274986 0.823873 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1F S2F 2.3200(7) . ?
Pd1F S2F 2.3200(7) 3_665 ?
Pd1F S1F 2.3298(7) . ?
Pd1F S1F 2.3298(7) 3_665 ?
Pd1E S2E 2.3261(7) . ?
Pd1E S2E 2.3262(7) 3_565 ?
Pd1E S1E 2.3154(7) . ?
Pd1E S1E 2.3155(7) 3_565 ?
Pd1 S3 2.3146(7) . ?
Pd1 S2 2.3396(7) . ?
Pd1 S1 2.3135(7) . ?
Pd1 S4 2.3238(7) . ?
Pd1C S1C 2.3268(7) . ?
Pd1C S3C 2.3319(7) . ?
Pd1C S2C 2.3305(7) . ?
Pd1C S4C 2.3116(7) . ?
S3 C6 1.730(3) . ?
S2 C1 1.730(3) . ?
S2F C1F 1.724(3) . ?
S2E C1E 1.731(3) . ?
S1E C1E 1.726(3) . ?
S1 C1 1.718(3) . ?
S1C C1C 1.723(3) . ?
S4 C6 1.721(3) . ?
S3C C6C 1.727(3) . ?
S2C C1C 1.729(3) . ?
S4C C6C 1.720(3) . ?
S1F C1F 1.730(3) . ?
N1C C1C 1.314(4) . ?
N1C C4C 1.471(4) . ?
N1C C2C 1.476(4) . ?
N1 C1 1.314(4) . ?
N1 C4 1.470(4) . ?
N1 C2 1.471(4) . ?
N2 C6 1.310(4) . ?
N2 C9 1.479(4) . ?
N2 C7 1.487(4) . ?
N2C C6C 1.314(4) . ?
N2C C9C 1.472(4) . ?
N2C C7C 1.476(4) . ?
N1E C1E 1.312(4) . ?
N1E C4E 1.479(4) . ?
N1E C2E 1.476(3) . ?
N1F C1F 1.311(4) . ?
N1F C4F 1.469(4) . ?
N1F C2F 1.474(4) . ?
N3A C6A 1.144(4) . ?
C2B C3B 1.389(4) . ?
C2B C7B 1.408(4) . ?
C2B C1B 1.444(4) . ?
N4B C10B 1.143(4) . ?
N1D C1D 1.147(4) . ?
N3B C6B 1.143(4) . ?
N2D C5D 1.142(4) . ?
C2D C1D 1.443(4) . ?
C2D C3D 1.394(4) . ?
C2D C7D 1.409(4) . ?
N1B C1B 1.144(4) . ?
C2A C7A 1.413(4) . ?
C2A C3A 1.398(4) . ?
C2A C1A 1.436(4) . ?
C9A C8A 1.393(4) . ?
C9A C4A 1.408(4) . ?
C9A C10A 1.436(4) . ?
C9B C4B 1.408(4) . ?
C9B C8B 1.397(4) . ?
C9B C10B 1.440(4) . ?
C9D C10D 1.441(4) . ?
C9D C4D 1.403(4) . ?
C9D C8D 1.399(4) . ?
N4D C10D 1.148(4) . ?
N3D C6D 1.145(4) . ?
N1A C1A 1.153(4) . ?
C8A H8AA 1.0850 . ?
C8A C7A 1.386(4) . ?
N2B C5B 1.144(4) . ?
N4A C10A 1.148(4) . ?
N2A C5A 1.142(4) . ?
C4B C3B 1.396(4) . ?
C4B C5B 1.439(4) . ?
C6A C7A 1.444(4) . ?
C6B C7B 1.435(4) . ?
C8B H8BA 1.0850 . ?
C8B C7B 1.389(4) . ?
C3B H3BA 1.0850 . ?
C4D C3D 1.393(4) . ?
C4D C5D 1.450(4) . ?
C4C H4CA 1.0950 . ?
C4C H4CB 1.0950 . ?
C4C C5C 1.529(4) . ?
C4A C3A 1.391(4) . ?
C4A C5A 1.445(4) . ?
C3A H3AA 1.0850 . ?
C6D C7D 1.441(4) . ?
C4F H4FA 1.0950 . ?
C4F H4FB 1.0950 . ?
C4F C5F 1.526(4) . ?
C3D H3D 1.0850 . ?
C9 H9A 1.0950 . ?
C9 H9B 1.0950 . ?
C9 C10 1.520(4) . ?
C4E H4EA 1.0950 . ?
C4E H4EB 1.0950 . ?
C4E C5E 1.514(4) . ?
C8D H8D 1.0850 . ?
C8D C7D 1.389(4) . ?
C4 H4A 1.0950 . ?
C4 H4B 1.0950 . ?
C4 C5 1.526(4) . ?
C2C H2CA 1.0950 . ?
C2C H2CB 1.0950 . ?
C2C C3C 1.519(4) . ?
C9C H9CA 1.0950 . ?
C9C H9CB 1.0950 . ?
C9C C10C 1.522(4) . ?
C3E H3EA 1.0950 . ?
C3E H3EB 1.0950 . ?
C3E H3EC 1.0950 . ?
C3E C2E 1.514(4) . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.516(4) . ?
C2E H2EA 1.0950 . ?
C2E H2EB 1.0950 . ?
C2F H2FA 1.0950 . ?
C2F H2FB 1.0950 . ?
C2F C3F 1.515(4) . ?
C8 H8A 1.0950 . ?
C8 H8B 1.0950 . ?
C8 H8C 1.0950 . ?
C8 C7 1.510(5) . ?
C10 H10A 1.0950 . ?
C10 H10B 1.0950 . ?
C10 H10C 1.0950 . ?
C5E H5EA 1.0950 . ?
C5E H5EB 1.0950 . ?
C5E H5EC 1.0950 . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 H3C 1.0950 . ?
C7 H7A 1.0950 . ?
C7 H7B 1.0950 . ?
C3C H3CA 1.0950 . ?
C3C H3CB 1.0950 . ?
C3C H3CC 1.0950 . ?
C5F H5FA 1.0950 . ?
C5F H5FB 1.0950 . ?
C5F H5FC 1.0950 . ?
C7C H7CA 1.0950 . ?
C7C H7CB 1.0950 . ?
C7C C8C 1.518(5) . ?
C5C H5CA 1.0950 . ?
C5C H5CB 1.0950 . ?
C5C H5CC 1.0950 . ?
C10C H10D 1.0950 . ?
C10C H10E 1.0950 . ?
C10C H10F 1.0950 . ?
C8C H8CA 1.0950 . ?
C8C H8CB 1.0950 . ?
C8C H8CC 1.0950 . ?
C3F H3FA 1.0950 . ?
C3F H3FB 1.0950 . ?
C3F H3FC 1.0950 . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C5 H5C 1.0950 . ?

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
S2F Pd1F S2F 180.0 . 3_665 ?
S2F Pd1F S1F 75.59(2) . . ?
S2F Pd1F S1F 75.58(2) 3_665 3_665 ?
S2F Pd1F S1F 104.41(2) . 3_665 ?
S2F Pd1F S1F 104.41(2) 3_665 . ?
S1F Pd1F S1F 180.0 . 3_665 ?
S2E Pd1E S2E 180.0 . 3_565 ?
S1E Pd1E S2E 75.84(2) 3_565 3_565 ?
S1E Pd1E S2E 75.84(2) . . ?
S1E Pd1E S2E 104.16(2) . 3_565 ?
S1E Pd1E S2E 104.16(2) 3_565 . ?
S1E Pd1E S1E 180.0 . 3_565 ?
S3 Pd1 S2 177.57(3) . . ?
S3 Pd1 S4 75.82(2) . . ?
S1 Pd1 S3 102.50(2) . . ?
S1 Pd1 S2 75.53(2) . . ?
S1 Pd1 S4 177.48(2) . . ?
S4 Pd1 S2 106.10(2) . . ?
S1C Pd1C S3C 105.12(3) . . ?
S1C Pd1C S2C 75.50(2) . . ?
S2C Pd1C S3C 178.78(3) . . ?
S4C Pd1C S1C 179.29(3) . . ?
S4C Pd1C S3C 75.57(3) . . ?
S4C Pd1C S2C 103.80(3) . . ?
C6 S3 Pd1 86.39(10) . . ?
C1 S2 Pd1 85.90(10) . . ?
C1F S2F Pd1F 86.85(10) . . ?
C1E S2E Pd1E 86.15(10) . . ?
C1E S1E Pd1E 86.61(10) . . ?
C1 S1 Pd1 87.00(10) . . ?
C1C S1C Pd1C 86.58(10) . . ?
C6 S4 Pd1 86.31(10) . . ?
C6C S3C Pd1C 86.18(10) . . ?
C1C S2C Pd1C 86.32(10) . . ?
C6C S4C Pd1C 86.98(10) . . ?
C1F S1F Pd1F 86.39(10) . . ?
C1C N1C C4C 121.3(2) . . ?
C1C N1C C2C 122.1(2) . . ?
C4C N1C C2C 116.6(2) . . ?
C1 N1 C4 121.7(2) . . ?
C1 N1 C2 121.9(2) . . ?
C4 N1 C2 116.3(2) . . ?
C6 N2 C9 121.0(2) . . ?
C6 N2 C7 121.9(3) . . ?
C9 N2 C7 117.0(2) . . ?
C6C N2C C9C 121.2(2) . . ?
C6C N2C C7C 122.7(3) . . ?
C9C N2C C7C 116.2(2) . . ?
C1E N1E C4E 120.8(2) . . ?
C1E N1E C2E 122.1(2) . . ?
C2E N1E C4E 117.0(2) . . ?
C1F N1F C4F 121.2(2) . . ?
C1F N1F C2F 122.7(3) . . ?
C4F N1F C2F 116.1(2) . . ?
C3B C2B C7B 120.9(3) . . ?
C3B C2B C1B 119.9(3) . . ?
C7B C2B C1B 119.2(3) . . ?
C3D C2D C1D 119.9(3) . . ?
C3D C2D C7D 120.9(3) . . ?
C7D C2D C1D 119.1(3) . . ?
C7A C2A C1A 120.6(3) . . ?
C3A C2A C7A 120.5(3) . . ?
C3A C2A C1A 118.9(3) . . ?
C8A C9A C4A 120.5(3) . . ?
C8A C9A C10A 119.5(3) . . ?
C4A C9A C10A 120.0(3) . . ?
C4B C9B C10B 120.0(3) . . ?
C8B C9B C4B 120.2(3) . . ?
C8B C9B C10B 119.8(3) . . ?
C4D C9D C10D 119.8(3) . . ?
C8D C9D C10D 119.6(3) . . ?
C8D C9D C4D 120.6(3) . . ?
S1 C1 S2 111.45(16) . . ?
N1 C1 S2 125.0(2) . . ?
N1 C1 S1 123.6(2) . . ?
S4C C6C S3C 111.23(16) . . ?
N2C C6C S3C 125.1(2) . . ?
N2C C6C S4C 123.6(2) . . ?
S1E C1E S2E 111.25(16) . . ?
N1E C1E S2E 124.9(2) . . ?
N1E C1E S1E 123.8(2) . . ?
C9A C8A H8AA 120.2 . . ?
C7A C8A C9A 119.7(3) . . ?
C7A C8A H8AA 120.2 . . ?
S4 C6 S3 111.36(16) . . ?
N2 C6 S3 124.7(2) . . ?
N2 C6 S4 124.0(2) . . ?
S2F C1F S1F 111.16(17) . . ?
N1F C1F S2F 124.2(2) . . ?
N1F C1F S1F 124.7(2) . . ?
N1D C1D C2D 179.2(3) . . ?
S1C C1C S2C 111.38(17) . . ?
N1C C1C S1C 124.1(2) . . ?
N1C C1C S2C 124.5(2) . . ?
N4D C10D C9D 178.1(3) . . ?
C9B C4B C5B 119.9(3) . . ?
C3B C4B C9B 120.2(3) . . ?
C3B C4B C5B 119.9(3) . . ?
N3A C6A C7A 178.6(3) . . ?
N3B C6B C7B 179.3(3) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B C9B 119.6(3) . . ?
C7B C8B H8BA 120.2 . . ?
N4B C10B C9B 178.2(4) . . ?
C2A C7A C6A 119.9(3) . . ?
C8A C7A C2A 119.9(3) . . ?
C8A C7A C6A 120.2(3) . . ?
C2B C3B C4B 119.2(3) . . ?
C2B C3B H3BA 120.4 . . ?
C4B C3B H3BA 120.4 . . ?
C9D C4D C5D 119.2(3) . . ?
C3D C4D C9D 120.8(3) . . ?
C3D C4D C5D 119.9(3) . . ?
N1C C4C H4CA 109.1 . . ?
N1C C4C H4CB 109.1 . . ?
N1C C4C C5C 112.6(3) . . ?
H4CA C4C H4CB 107.8 . . ?
C5C C4C H4CA 109.1 . . ?
C5C C4C H4CB 109.1 . . ?
C2B C7B C6B 119.7(3) . . ?
C8B C7B C2B 119.9(3) . . ?
C8B C7B C6B 120.4(2) . . ?
C9A C4A C5A 120.5(3) . . ?
C3A C4A C9A 120.2(3) . . ?
C3A C4A C5A 119.3(3) . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A C2A 119.2(3) . . ?
C4A C3A H3AA 120.4 . . ?
N3D C6D C7D 178.2(3) . . ?
N1F C4F H4FA 109.1 . . ?
N1F C4F H4FB 109.1 . . ?
N1F C4F C5F 112.7(3) . . ?
H4FA C4F H4FB 107.8 . . ?
C5F C4F H4FA 109.1 . . ?
C5F C4F H4FB 109.1 . . ?
C2D C3D H3D 120.8 . . ?
C4D C3D C2D 118.5(3) . . ?
C4D C3D H3D 120.8 . . ?
N2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
N2 C9 C10 113.3(3) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N1E C4E H4EA 108.8 . . ?
N1E C4E H4EB 108.8 . . ?
N1E C4E C5E 113.8(3) . . ?
H4EA C4E H4EB 107.7 . . ?
C5E C4E H4EA 108.8 . . ?
C5E C4E H4EB 108.8 . . ?
C9D C8D H8D 120.6 . . ?
C7D C8D C9D 118.8(3) . . ?
C7D C8D H8D 120.6 . . ?
N2B C5B C4B 179.8(4) . . ?
N2A C5A C4A 179.1(4) . . ?
N1B C1B C2B 179.2(3) . . ?
C2D C7D C6D 119.4(3) . . ?
C8D C7D C2D 120.4(3) . . ?
C8D C7D C6D 120.1(3) . . ?
N2D C5D C4D 178.8(3) . . ?
N4A C10A C9A 179.3(4) . . ?
N1A C1A C2A 178.9(4) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
N1 C4 C5 112.9(3) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1C C2C H2CA 109.1 . . ?
N1C C2C H2CB 109.1 . . ?
N1C C2C C3C 112.7(3) . . ?
H2CA C2C H2CB 107.8 . . ?
C3C C2C H2CA 109.1 . . ?
C3C C2C H2CB 109.1 . . ?
N2C C9C H9CA 109.1 . . ?
N2C C9C H9CB 109.1 . . ?
N2C C9C C10C 112.5(3) . . ?
H9CA C9C H9CB 107.8 . . ?
C10C C9C H9CA 109.1 . . ?
C10C C9C H9CB 109.1 . . ?
H3EA C3E H3EB 109.5 . . ?
H3EA C3E H3EC 109.5 . . ?
H3EB C3E H3EC 109.5 . . ?
C2E C3E H3EA 109.5 . . ?
C2E C3E H3EB 109.5 . . ?
C2E C3E H3EC 109.5 . . ?
N1 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
N1 C2 C3 112.1(3) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
N1E C2E C3E 112.5(2) . . ?
N1E C2E H2EA 109.1 . . ?
N1E C2E H2EB 109.1 . . ?
C3E C2E H2EA 109.1 . . ?
C3E C2E H2EB 109.1 . . ?
H2EA C2E H2EB 107.8 . . ?
N1F C2F H2FA 109.1 . . ?
N1F C2F H2FB 109.1 . . ?
N1F C2F C3F 112.6(3) . . ?
H2FA C2F H2FB 107.8 . . ?
C3F C2F H2FA 109.1 . . ?
C3F C2F H2FB 109.1 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4E C5E H5EA 109.5 . . ?
C4E C5E H5EB 109.5 . . ?
C4E C5E H5EC 109.5 . . ?
H5EA C5E H5EB 109.5 . . ?
H5EA C5E H5EC 109.5 . . ?
H5EB C5E H5EC 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C7 C8 112.4(2) . . ?
N2 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C2C C3C H3CA 109.5 . . ?
C2C C3C H3CB 109.5 . . ?
C2C C3C H3CC 109.5 . . ?
H3CA C3C H3CB 109.5 . . ?
H3CA C3C H3CC 109.5 . . ?
H3CB C3C H3CC 109.5 . . ?
C4F C5F H5FA 109.5 . . ?
C4F C5F H5FB 109.5 . . ?
C4F C5F H5FC 109.5 . . ?
H5FA C5F H5FB 109.5 . . ?
H5FA C5F H5FC 109.5 . . ?
H5FB C5F H5FC 109.5 . . ?
N2C C7C H7CA 109.2 . . ?
N2C C7C H7CB 109.2 . . ?
N2C C7C C8C 111.8(3) . . ?
H7CA C7C H7CB 107.9 . . ?
C8C C7C H7CA 109.2 . . ?
C8C C7C H7CB 109.2 . . ?
C4C C5C H5CA 109.5 . . ?
C4C C5C H5CB 109.5 . . ?
C4C C5C H5CC 109.5 . . ?
H5CA C5C H5CB 109.5 . . ?
H5CA C5C H5CC 109.5 . . ?
H5CB C5C H5CC 109.5 . . ?
C9C C10C H10D 109.5 . . ?
C9C C10C H10E 109.5 . . ?
C9C C10C H10F 109.5 . . ?
H10D C10C H10E 109.5 . . ?
H10D C10C H10F 109.5 . . ?
H10E C10C H10F 109.5 . . ?
C7C C8C H8CA 109.5 . . ?
C7C C8C H8CB 109.5 . . ?
C7C C8C H8CC 109.5 . . ?
H8CA C8C H8CB 109.5 . . ?
H8CA C8C H8CC 109.5 . . ?
H8CB C8C H8CC 109.5 . . ?
C2F C3F H3FA 109.5 . . ?
C2F C3F H3FB 109.5 . . ?
C2F C3F H3FC 109.5 . . ?
H3FA C3F H3FB 109.5 . . ?
H3FA C3F H3FC 109.5 . . ?
H3FB C3F H3FC 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

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
Pd1F S2F C1F S1F 1.03(14) . . . . ?
Pd1F S2F C1F N1F -179.6(3) . . . . ?
Pd1F S1F C1F S2F -1.03(14) . . . . ?
Pd1F S1F C1F N1F 179.6(3) . . . . ?
Pd1E S2E C1E S1E -3.53(13) . . . . ?
Pd1E S2E C1E N1E 174.5(3) . . . . ?
Pd1E S1E C1E S2E 3.54(13) . . . . ?
Pd1E S1E C1E N1E -174.5(3) . . . . ?
Pd1 S3 C6 S4 3.14(13) . . . . ?
Pd1 S3 C6 N2 -175.1(3) . . . . ?
Pd1 S2 C1 S1 3.25(13) . . . . ?
Pd1 S2 C1 N1 -176.7(3) . . . . ?
Pd1 S1 C1 S2 -3.28(13) . . . . ?
Pd1 S1 C1 N1 176.7(2) . . . . ?
Pd1 S4 C6 S3 -3.13(13) . . . . ?
Pd1 S4 C6 N2 175.1(3) . . . . ?
Pd1C S1C C1C S2C -4.17(14) . . . . ?
Pd1C S1C C1C N1C 175.7(3) . . . . ?
Pd1C S3C C6C S4C -1.64(13) . . . . ?
Pd1C S3C C6C N2C 179.2(3) . . . . ?
Pd1C S2C C1C S1C 4.16(14) . . . . ?
Pd1C S2C C1C N1C -175.7(3) . . . . ?
Pd1C S4C C6C S3C 1.65(14) . . . . ?
Pd1C S4C C6C N2C -179.2(3) . . . . ?
C9A C8A C7A C2A 1.6(4) . . . . ?
C9A C8A C7A C6A -178.3(3) . . . . ?
C9A C4A C3A C2A 0.0(4) . . . . ?
C9B C4B C3B C2B 0.0(4) . . . . ?
C9B C8B C7B C2B 1.6(4) . . . . ?
C9B C8B C7B C6B -178.8(3) . . . . ?
C9D C4D C3D C2D -0.8(5) . . . . ?
C9D C8D C7D C2D 0.2(4) . . . . ?
C9D C8D C7D C6D 179.7(3) . . . . ?
C1 N1 C4 C5 -86.7(3) . . . . ?
C1 N1 C2 C3 -98.5(3) . . . . ?
C6C N2C C9C C10C 89.3(3) . . . . ?
C6C N2C C7C C8C 103.6(3) . . . . ?
C1E N1E C4E C5E -79.0(4) . . . . ?
C1E N1E C2E C3E 122.9(3) . . . . ?
C8A C9A C4A C3A 0.4(4) . . . . ?
C8A C9A C4A C5A -179.1(3) . . . . ?
C6 N2 C9 C10 82.6(4) . . . . ?
C6 N2 C7 C8 -125.1(3) . . . . ?
C1F N1F C4F C5F 84.8(4) . . . . ?
C1F N1F C2F C3F 107.0(3) . . . . ?
C1D C2D C3D C4D 177.9(3) . . . . ?
C1D C2D C7D C6D 2.9(4) . . . . ?
C1D C2D C7D C8D -177.6(3) . . . . ?
C1C N1C C4C C5C -86.7(3) . . . . ?
C1C N1C C2C C3C -104.7(3) . . . . ?
C10D C9D C4D C3D -176.8(3) . . . . ?
C10D C9D C4D C5D 2.0(4) . . . . ?
C10D C9D C8D C7D 177.2(3) . . . . ?
C4B C9B C8B C7B -1.8(4) . . . . ?
C8B C9B C4B C3B 1.1(4) . . . . ?
C8B C9B C4B C5B -179.4(3) . . . . ?
C10B C9B C4B C3B -178.0(3) . . . . ?
C10B C9B C4B C5B 1.5(4) . . . . ?
C10B C9B C8B C7B 177.2(3) . . . . ?
C7A C2A C3A C4A 0.4(4) . . . . ?
C3B C2B C7B C6B 179.8(3) . . . . ?
C3B C2B C7B C8B -0.6(4) . . . . ?
C4D C9D C8D C7D -1.6(4) . . . . ?
C4C N1C C1C S1C 4.6(4) . . . . ?
C4C N1C C1C S2C -175.5(2) . . . . ?
C4C N1C C2C C3C 75.3(3) . . . . ?
C7B C2B C3B C4B -0.2(4) . . . . ?
C4A C9A C8A C7A -1.2(4) . . . . ?
C3A C2A C7A C8A -1.3(4) . . . . ?
C3A C2A C7A C6A 178.6(3) . . . . ?
C4F N1F C1F S2F -2.3(4) . . . . ?
C4F N1F C1F S1F 176.9(2) . . . . ?
C4F N1F C2F C3F -74.3(4) . . . . ?
C3D C2D C7D C6D -178.6(3) . . . . ?
C3D C2D C7D C8D 1.0(4) . . . . ?
C9 N2 C6 S3 178.0(2) . . . . ?
C9 N2 C6 S4 -0.1(4) . . . . ?
C9 N2 C7 C8 58.9(4) . . . . ?
C4E N1E C1E S2E -177.4(2) . . . . ?
C4E N1E C1E S1E 0.4(4) . . . . ?
C4E N1E C2E C3E -60.4(3) . . . . ?
C8D C9D C4D C3D 2.0(5) . . . . ?
C8D C9D C4D C5D -179.2(3) . . . . ?
C5B C4B C3B C2B -179.5(3) . . . . ?
C5A C4A C3A C2A 179.5(3) . . . . ?
C1B C2B C3B C4B 178.4(3) . . . . ?
C1B C2B C7B C6B 1.2(4) . . . . ?
C1B C2B C7B C8B -179.2(3) . . . . ?
C7D C2D C3D C4D -0.6(5) . . . . ?
C5D C4D C3D C2D -179.7(3) . . . . ?
C10A C9A C8A C7A 178.8(3) . . . . ?
C10A C9A C4A C3A -179.7(3) . . . . ?
C10A C9A C4A C5A 0.8(4) . . . . ?
C1A C2A C7A C8A 178.5(3) . . . . ?
C1A C2A C7A C6A -1.6(4) . . . . ?
C1A C2A C3A C4A -179.3(3) . . . . ?
C4 N1 C1 S2 -174.6(2) . . . . ?
C4 N1 C1 S1 5.4(4) . . . . ?
C4 N1 C2 C3 79.6(3) . . . . ?
C2C N1C C1C S1C -175.5(2) . . . . ?
C2C N1C C1C S2C 4.4(4) . . . . ?
C2C N1C C4C C5C 93.4(3) . . . . ?
C9C N2C C6C S3C 176.6(2) . . . . ?
C9C N2C C6C S4C -2.5(4) . . . . ?
C9C N2C C7C C8C -76.3(4) . . . . ?
C2 N1 C1 S2 3.4(4) . . . . ?
C2 N1 C1 S1 -176.5(2) . . . . ?
C2 N1 C4 C5 95.1(3) . . . . ?
C2E N1E C1E S2E -0.8(4) . . . . ?
C2E N1E C1E S1E 177.0(2) . . . . ?
C2E N1E C4E C5E 104.3(3) . . . . ?
C2F N1F C1F S2F 176.3(2) . . . . ?
C2F N1F C1F S1F -4.4(4) . . . . ?
C2F N1F C4F C5F -93.9(3) . . . . ?
C7 N2 C6 S3 2.1(4) . . . . ?
C7 N2 C6 S4 -175.9(2) . . . . ?
C7 N2 C9 C10 -101.4(3) . . . . ?
C7C N2C C6C S3C -3.4(4) . . . . ?
C7C N2C C6C S4C 177.6(2) . . . . ?
C7C N2C C9C C10C -90.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.267
_oxdiff_exptl_absorpt_empirical_full_min 0.260
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetonitrile mixture'
####################################################################### 
# 
# 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_m247
_database_code_depnum_ccdc_archive 'CCDC 2482473'
loop_
_audit_author_name
_audit_author_address
'Sergey Baykov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2025-08-24 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_audit_creation_date             2025-06-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H24 N2 Ni S4, C10 H2 N4'
_chemical_formula_sum            'C24 H26 N6 Ni S4'
_chemical_formula_weight         585.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H25 N6 Ni S4 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.92840(10)
_cell_length_b                   15.8277(2)
_cell_length_c                   21.3669(2)
_cell_angle_alpha                95.6690(10)
_cell_angle_beta                 92.1450(10)
_cell_angle_gamma                98.3620(10)
_cell_volume                     2636.16(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.4850
_cell_measurement_theta_min      2.0900
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97166
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.215
_diffrn_reflns_theta_min         2.081
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -51.00   0.50    1.48    --  -47.44 139.00-135.00   98
  2  ω   -116.00 -91.00   0.50    1.48    --  -47.44-139.00 163.00   50
  3  ω   -119.00 -94.00   0.50    1.48    --  -47.44-130.00 -21.00   50
  4  ω    -78.00 -35.00   0.50    1.48    --  -47.44 130.00  49.00   86
  5  ω     36.00  62.00   0.50    1.48    --   47.44-139.00 163.00   52
  6  ω     70.00  95.00   0.50    1.48    --   47.44 130.00  49.00   50
  7  ω     18.00  97.00   0.50    1.48    --   47.44-130.00 -21.00  158
  8  ω     66.00  92.00   0.50    1.48    --   47.44 139.00-135.00   52
  9  ω   -143.00-118.00   0.50    5.94    -- -106.00-139.00 163.00   50
 10  ω   -114.00 -57.00   0.50    5.94    -- -106.00 130.00  49.00  114
 11  ω   -148.00-123.00   0.50    5.94    -- -106.00-130.00 -21.00   50
 12  ω   -121.00 -35.00   0.50    5.94    -- -106.00 139.00-135.00  172
 13  ω     85.00 122.00   0.50    5.94    --  113.25-139.00 163.00   74
 14  ω    119.00 148.00   0.50    5.94    --  113.25 139.00-135.00   58
 15  ω     75.00 101.00   0.50    5.94    --  113.25 139.00-135.00   52
 16  ω     47.00 116.00   0.50    5.94    --  113.25-130.00 -21.00  138
 17  ω    -24.00  27.00   0.50    1.48    --  -47.44  19.00 150.00  102
 18  ω    -23.00  21.00   0.50    1.48    --  -47.44  19.00-120.00   88
 19  ω   -108.00 -83.00   0.50    1.48    --  -47.44-125.00  60.00   50
 20  ω    -26.00  25.00   0.50    1.48    --   47.44 -19.00-180.00  102
 21  ω     74.00 118.00   0.50    1.48    --   47.44 125.00-150.00   88
 22  ω     75.00 102.00   0.50    1.48    --   47.44 125.00 -60.00   54
 23  ω    -27.00  23.00   0.50    1.48    --   47.44 -19.00 120.00  100
 24  ω     75.00 118.00   0.50    1.48    --   47.44 125.00  30.00   86
 25  ω     41.00 118.00   0.50    1.48    --   47.44  57.00 150.00  154
 26  ω    -70.00 -34.00   0.50    5.94    -- -106.00 116.00 128.68   72
 27  ω   -176.00-107.00   0.50    5.94    -- -106.00   0.00 150.00  138
 28  ω    -71.00 -46.00   0.50    5.94    -- -106.00  61.00 -90.00   50
 29  ω    -96.00 -34.00   0.50    5.94    -- -106.00   0.00 150.00  124
 30  ω   -128.00 -84.00   0.50    5.94    -- -106.00 -77.00  90.00   88
 31  ω   -165.00-133.00   0.50    5.94    -- -106.00 -77.00  90.00   64
 32  ω   -107.00 -76.00   0.50    5.94    -- -106.00 116.00 128.68   62
 33  ω    -75.00 -34.00   0.50    5.94    -- -106.00 112.00 117.17   82
 34  ω   -126.00 -96.00   0.50    5.94    -- -106.00 144.00 -24.97   60
 35  ω    -71.00 -42.00   0.50    5.94    -- -106.00  61.00  30.00   58
 36  ω    -90.00 -34.00   0.50    5.94    -- -106.00 125.00  90.00  112
 37  ω   -108.00 -83.00   0.50    5.94    -- -106.00 112.00 117.17   50
 38  ω   -132.00-102.00   0.50    5.94    -- -106.00 -30.00  90.00   60
 39  ω   -176.00-147.00   0.50    5.94    -- -106.00 -30.00  90.00   58
 40  ω    -94.00 -33.00   0.50    5.94    -- -106.00 142.00 -34.38  122
 41  ω   -108.00 -36.00   0.50    5.94    -- -106.00 125.00 -60.00  144
 42  ω   -141.00 -95.00   0.50    5.94    -- -106.00 -61.00  60.00   92
 43  ω    -85.00 -59.00   0.50    5.94    -- -106.00 144.00 -24.97   52
 44  ω     57.00  92.00   0.50    5.94    --  113.25 -77.00  30.00   70
 45  ω     46.00  71.00   0.50    5.94    --  113.25 -94.00  30.00   50
 46  ω    102.00 177.00   0.50    5.94    --  113.25  45.00  90.00  150
 47  ω     44.00 111.00   0.50    5.94    --  113.25-125.00 -60.00  134
 48  ω     42.00  89.00   0.50    5.94    --  113.25 -77.00-180.00   94
 49  ω     86.00 111.00   0.50    5.94    --  113.25-125.00-120.00   50
 50  ω     46.00  72.00   0.50    5.94    --  113.25-125.00-120.00   52
 51  ω     50.00  94.00   0.50    5.94    --  113.25 -77.00   0.00   88
 52  ω     62.00 106.00   0.50    5.94    --  113.25 -94.00 -30.00   88
 53  ω     44.00  70.00   0.50    5.94    --  113.25 -61.00-150.00   52
 54  ω     43.00  88.00   0.50    5.94    --  113.25 -77.00-150.00   90
 55  ω     91.00 116.00   0.50    5.94    --  113.25  77.00 -60.00   50
 56  ω     51.00  89.00   0.50    5.94    --  113.25 -94.00-180.00   76
 57  ω     79.00 104.00   0.50    5.94    --  113.25 -94.00 150.00   50
 58  ω    104.00 178.00   0.50    5.94    --  113.25  61.00 -60.00  148
 59  ω    103.00 177.00   0.50    5.94    --  113.25  30.00   0.00  148
 60  ω    100.00 125.00   0.50    5.94    --  113.25 130.00  49.00   50
 61  ω     25.00  51.00   0.50    1.48    --   47.44  77.00-150.00   52
 62  ω    -47.00 -15.00   0.50    1.48    --    2.00 129.00-155.66   64
 63  ω    -20.00   5.00   0.50    1.48    --   14.00 101.00 119.60   50
 64  ω    -10.00  15.00   0.50    1.48    --   22.00  96.00   6.96   50
 65  ω     -1.00  24.00   0.50    1.48    --   30.00  94.00 -79.91   50
 66  ω    -40.00 -14.00   0.50    1.48    --  -38.00 -82.00 -99.05   52
 67  ω     17.00  42.00   0.50    1.48    --   46.00  90.00 156.48   50
 68  ω    -51.00 -25.00   0.50    1.48    --  -47.44 -77.00-150.00   52
 69  ω     28.00  54.00   0.50    1.48    --   47.44  77.00 120.00   52
 70  ω     64.00 107.00   0.50    1.48    --   47.44  77.00-150.00   86
 71  ω     26.00  52.00   0.50    1.48    --   47.44  77.00   0.00   52
 72  ω     25.00  51.00   0.50    1.48    --   47.44  77.00  90.00   52
 73  ω     31.00  56.00   0.50    1.48    --   54.00  77.00   6.16   50
 74  ω    101.00 126.00   0.50    1.48    --   54.00  75.00 -84.13   50
 75  ω     32.00  61.00   0.50    1.48    --   54.00  75.00 -43.91   58
 76  ω     32.00  57.00   0.50    1.48    --   54.00  75.00 -84.13   50
 77  ω     31.00  57.00   0.50    1.48    --   54.00  77.00  41.29   52
 78  ω     32.00  57.00   0.50    1.48    --   54.00  75.00-141.20   50
 79  ω     98.00 124.00   0.50    1.48    --   54.00  77.00   6.16   52
 80  ω     32.00  58.00   0.50    1.48    --   54.00  76.00 -66.24   52
 81  ω     36.00  62.00   0.50    1.48    --   58.00  76.00-133.64   52
 82  ω    -66.00 -39.00   0.50    1.48    --  -62.00 -76.00  79.55   54
 83  ω     42.00  68.00   0.50    1.48    --   62.00  76.00 -43.29   52
 84  ω     41.00  66.00   0.50    1.48    --   62.00  73.00 -61.07   50
 85  ω     42.00  68.00   0.50    1.48    --   62.00  73.00  99.45   52
 86  ω     40.00  66.00   0.50    1.48    --   62.00  75.00 147.37   52
 87  ω    -68.00 -43.00   0.50    1.48    --  -66.00 -77.00-171.74   50
 88  ω    -72.00 -46.00   0.50    1.48    --  -66.00 -69.00-135.95   52
 89  ω     45.00  89.00   0.50    1.48    --   66.00  73.00  79.24   88
 90  ω     44.00  70.00   0.50    1.48    --   66.00  76.00 162.39   52
 91  ω     45.00  71.00   0.50    1.48    --   66.00  76.00  10.98   52
 92  ω    -75.00 -50.00   0.50    1.48    --  -70.00 -70.00 -46.27   50
 93  ω    -73.00 -47.00   0.50    1.48    --  -70.00 -76.00  28.69   52
 94  ω     49.00  75.00   0.50    1.48    --   70.00  74.00 -68.42   52
 95  ω    -92.00 -51.00   0.50    1.48    --  -74.00 -76.00-179.79   82
 96  ω    -76.00 -51.00   0.50    1.48    --  -74.00 -77.00-164.46   50
 97  ω    -78.00 -52.00   0.50    1.48    --  -74.00 -74.00 140.27   52
 98  ω    -77.00 -52.00   0.50    1.48    --  -74.00 -74.00 -12.34   50
 99  ω    -80.00 -54.00   0.50    1.48    --  -74.00 -71.00-129.14   52
100  ω    -83.00 -57.00   0.50    5.94    --  -78.00 -73.00  29.19   52
101  ω    -86.00 -61.00   0.50    5.94    --  -82.00 -73.00 110.26   50
102  ω    -92.00 -66.00   0.50    5.94    --  -82.00 -60.00 -98.18   52
103  ω    -89.00 -63.00   0.50    5.94    --  -82.00 -73.00  26.68   52
104  ω    -84.00 -59.00   0.50    5.94    --  -82.00 -77.00 -54.41   50
105  ω    -92.00 -66.00   0.50    5.94    --  -82.00 -64.00 -40.55   52
106  ω    -91.00 -65.00   0.50    5.94    --  -82.00 -61.00-111.79   52
107  ω    -84.00 -59.00   0.50    5.94    --  -82.00 -77.00-118.41   50
108  ω    -85.00 -60.00   0.50    5.94    --  -82.00 -75.00  85.48   50
109  ω    -90.00 -64.00   0.50    5.94    --  -86.00 -74.00  80.32   52
110  ω    -90.00 -65.00   0.50    5.94    --  -86.00 -73.00 158.27   50
111  ω    -90.00 -64.00   0.50    5.94    --  -86.00 -74.00-129.82   52
112  ω    -89.00 -64.00   0.50    5.94    --  -86.00 -74.00 100.43   50
113  ω    -90.00 -64.00   0.50    5.94    --  -86.00 -77.00   9.43   52
114  ω    -94.00 -68.00   0.50    5.94    --  -90.00 -74.00  68.52   52
115  ω    -93.00 -68.00   0.50    5.94    --  -90.00 -74.00 116.28   50
116  ω   -120.00 -70.00   0.50    5.94    --  -90.00 -69.00-145.97  100
117  ω   -143.00-117.00   0.50    5.94    --  -90.00 -74.00  68.52   52
118  ω    -96.00 -69.00   0.50    5.94    --  -90.00 -72.00  74.87   54
119  ω    -94.00 -68.00   0.50    5.94    --  -90.00 -75.00 -28.88   52
120  ω    -94.00 -68.00   0.50    5.94    --  -90.00 -74.00  25.69   52
121  ω    -99.00 -73.00   0.50    5.94    --  -94.00 -73.00 -90.20   52
122  ω   -103.00 -77.00   0.50    5.94    --  -94.00 -63.00 143.66   52
123  ω   -100.00 -74.00   0.50    5.94    --  -94.00 -74.00 -97.51   52
124  ω   -103.00 -71.00   0.50    5.94    --  -94.00 -77.00-159.75   64
125  ω   -103.00 -75.00   0.50    5.94    --  -98.00 -76.00   3.93   56
126  ω   -101.00 -75.00   0.50    5.94    --  -98.00 -77.00  78.54   52
127  ω   -147.00-121.00   0.50    5.94    --  -98.00 -77.00  78.54   52
128  ω   -101.00 -75.00   0.50    5.94    --  -98.00 -76.00  68.99   52
129  ω   -102.00 -76.00   0.50    5.94    --  -98.00 -76.00-134.88   52
130  ω   -169.00-125.00   0.50    5.94    --  -98.00 -67.00 -75.16   88
131  ω   -106.00 -80.00   0.50    5.94    --  -98.00 -65.00 179.04   52
132  ω   -104.00 -79.00   0.50    5.94    --  -98.00 -67.00 -75.16   50
133  ω   -106.00 -80.00   0.50    5.94    --  -98.00 -67.00 112.27   52
134  ω   -106.00 -80.00   0.50    5.94    --  -98.00 -65.00 -22.06   52
135  ω   -124.00 -79.00   0.50    5.94    -- -102.00 -78.00-136.04   90
136  ω   -164.00-138.00   0.50    5.94    -- -102.00 -78.00-136.04   52
137  ω   -106.00 -80.00   0.50    5.94    -- -102.00 -75.00 160.79   52
138  ω   -121.00 -79.00   0.50    5.94    -- -102.00 -81.00  46.03   84
139  ω   -174.00-148.00   0.50    5.94    -- -102.00 -81.00  46.03   52
140  ω   -167.00-132.00   0.50    5.94    -- -106.00 -80.00-157.35   70
141  ω   -120.00 -83.00   0.50    5.94    -- -106.00 -77.00 110.96   74
142  ω   -117.00 -86.00   0.50    5.94    -- -106.00 -78.00 103.84   62
143  ω   -108.00 -81.00   0.50    5.94    -- -106.00 -82.00 -56.26   54
144  ω   -163.00-125.00   0.50    5.94    -- -106.00 -77.00 110.96   76
145  ω   -115.00 -82.00   0.50    5.94    -- -106.00 -80.00-163.36   66
146  ω   -128.00 -80.00   0.50    5.94    -- -106.00 -92.00 173.46   96
147  ω   -168.00-136.00   0.50    5.94    -- -106.00 -92.00 173.46   64
148  ω   -117.00 -85.00   0.50    5.94    -- -106.00 -77.00  60.00   64
149  ω   -174.00-131.00   0.50    5.94    -- -106.00 -77.00  60.00   86
150  ω   -120.00 -84.00   0.50    5.94    -- -106.00 -75.00-101.84   72
151  ω   -177.00-121.00   0.50    5.94    -- -106.00 -80.00-163.36  112
152  ω   -166.00-140.00   0.50    5.94    -- -106.00 -75.00-101.84   52
153  ω   -108.00 -83.00   0.50    5.94    -- -106.00 -76.00 -43.52   50
154  ω   -112.00 -87.00   0.50    5.94    -- -106.00 -68.00 -16.25   50
155  ω   -166.00-128.00   0.50    5.94    -- -106.00 -68.00 -16.25   76
156  ω   -161.00-115.00   0.50    5.94    -- -106.00 -76.00 -43.52   92
157  ω   -121.00 -81.00   0.50    5.94    -- -106.00 -81.00 -80.01   80
158  ω   -171.00-143.00   0.50    5.94    -- -106.00 -81.00 -80.01   56
159  ω   -137.00 -87.00   0.50    5.94    -- -106.00 -68.00-125.29  100
160  ω   -165.00-140.00   0.50    5.94    -- -106.00 -68.00-125.29   50
161  ω   -117.00 -83.00   0.50    5.94    -- -106.00 -78.00  29.35   68
162  ω   -166.00-141.00   0.50    5.94    -- -106.00 -78.00  29.35   50
163  ω   -106.00 -81.00   0.50    5.94    -- -106.00 -83.00 133.24   50
164  ω   -156.00-130.00   0.50    5.94    -- -106.00 -83.00 133.24   52
165  ω   -113.00 -82.00   0.50    5.94    -- -106.00 -80.00 143.03   62
166  ω   -129.00 -83.00   0.50    5.94    -- -106.00 -77.00 -27.70   92
167  ω   -170.00-140.00   0.50    5.94    -- -106.00 -77.00 -27.70   60
168  ω   -137.00 -81.00   0.50    5.94    -- -106.00 -82.00-177.45  112
169  ω   -107.00 -82.00   0.50    5.94    -- -106.00 -80.00  24.45   50
170  ω   -113.00 -82.00   0.50    5.94    -- -106.00 -80.00-157.35   62
171  ω   -173.00-136.00   0.50    5.94    -- -106.00 -82.00 -56.26   74
172  ω   -173.00-146.00   0.50    5.94    -- -106.00 -82.00-177.45   54
173  ω     55.00  89.00   0.50    5.94    --  113.25-125.00 120.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159332000
_diffrn_orient_matrix_UB_12      -0.0122309000
_diffrn_orient_matrix_UB_13      0.0705042000
_diffrn_orient_matrix_UB_21      -0.0461142000
_diffrn_orient_matrix_UB_22      0.0904244000
_diffrn_orient_matrix_UB_23      0.0169933000
_diffrn_orient_matrix_UB_31      -0.1905212000
_diffrn_orient_matrix_UB_32      -0.0382232000
_diffrn_orient_matrix_UB_33      -0.0021566000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9352
_reflns_number_total             11103
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.6583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C6C(H6CA,H6CB), C4D(H4DA,H4DB), C7D(H7DA,H7DB), C7C(H7CA,H7CB), C3C(H3CA,
 H3CB), C6D(H6DA,H6DB), C14(H14A,H14B), C5D(H5DA,H5DB), C2(H2A,H2B), C4C(H4CA,
 H4CB), C2C(H2CA,H2CB), C2D(H2DA,H2DB), C3(H3A,H3B), C13(H13A,H13B), C10(H10A,
 H10B), C3D(H3DA,H3DB), C5C(H5CA,H5CB), C9(H9A,H9B), C7(H7A,H7B), C6(H6A,H6B),
 C5(H5A,H5B), C11(H11A,H11B), C12(H12A,H12B), C4(H4A,H4B)
1.b Aromatic/amide H refined with riding coordinates:
 C8A(H8A), C3A(H3AA), C8B(H8B), C3B(H3BA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1D Ni 0.500000 -0.500000 0.000000 0.01988(10) Uani 1 2 d S T P . .
Ni1 Ni 0.47451(4) 0.30356(2) 0.28776(2) 0.02315(8) Uani 1 1 d . . . . .
Ni1C Ni 0.500000 1.000000 0.500000 0.02354(10) Uani 1 2 d S T P . .
S2D S 0.23735(6) -0.47049(3) 0.00158(2) 0.02279(9) Uani 1 1 d . . . . .
S1D S 0.53367(6) -0.38665(3) 0.07098(2) 0.02316(10) Uani 1 1 d . . . . .
S3 S 0.73718(6) 0.27892(3) 0.27234(2) 0.02554(10) Uani 1 1 d . . . . .
S2C S 0.43915(6) 0.88807(3) 0.42882(2) 0.02582(10) Uani 1 1 d . . . . .
S1C S 0.75941(6) 0.97645(3) 0.47756(2) 0.02540(10) Uani 1 1 d . . . . .
S2 S 0.21076(6) 0.32574(3) 0.30064(2) 0.02547(10) Uani 1 1 d . . . . .
S4 S 0.42521(6) 0.19147(3) 0.21638(2) 0.02386(10) Uani 1 1 d . . . . .
S1 S 0.51543(6) 0.40921(3) 0.36514(2) 0.02771(10) Uani 1 1 d . . . . .
N1D N 0.22660(19) -0.33375(9) 0.08728(7) 0.0225(3) Uani 1 1 d . . . . .
N1C N 0.7334(2) 0.84019(9) 0.38868(7) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.7252(2) 0.13260(9) 0.19498(7) 0.0238(3) Uani 1 1 d . . . . .
N1 N 0.2064(2) 0.45009(10) 0.39627(7) 0.0265(3) Uani 1 1 d . . . . .
N2A N 0.7446(2) 0.05702(10) 0.32863(7) 0.0268(3) Uani 1 1 d . . . . .
N4A N 0.3100(2) -0.04851(10) 0.25352(7) 0.0282(3) Uani 1 1 d . . . . .
N1A N 0.3429(2) 0.33492(10) 0.52590(8) 0.0317(4) Uani 1 1 d . . . . .
N2B N 0.8283(2) 0.28684(10) 0.09667(7) 0.0299(3) Uani 1 1 d . . . . .
N3A N -0.0934(2) 0.22522(11) 0.45136(8) 0.0324(4) Uani 1 1 d . . . . .
N4B N 0.3703(2) 0.17208(11) 0.02061(8) 0.0353(4) Uani 1 1 d . . . . .
N3B N -0.0054(2) 0.49598(11) 0.17185(8) 0.0363(4) Uani 1 1 d . . . . .
C5A C 0.6272(2) 0.08331(10) 0.34851(8) 0.0213(3) Uani 1 1 d . . . . .
C2A C 0.3371(2) 0.20976(10) 0.43771(8) 0.0206(3) Uani 1 1 d . . . . .
C1A C 0.3429(2) 0.27985(11) 0.48672(8) 0.0235(4) Uani 1 1 d . . . . .
C7A C 0.1778(2) 0.16948(10) 0.41102(8) 0.0215(3) Uani 1 1 d . . . . .
C10A C 0.3108(2) 0.00510(11) 0.29369(8) 0.0224(3) Uani 1 1 d . . . . .
C8A C 0.1666(2) 0.10097(11) 0.36368(8) 0.0218(3) Uani 1 1 d . . . . .
H8A H 0.043516 0.069763 0.342945 0.026 Uiso 1 1 calc R . . . .
C4A C 0.4761(2) 0.11355(10) 0.37096(8) 0.0199(3) Uani 1 1 d . . . . .
C4B C 0.5556(2) 0.35326(11) 0.12123(8) 0.0225(3) Uani 1 1 d . . . . .
N1B N 0.4392(3) 0.59431(12) 0.25998(9) 0.0450(5) Uani 1 1 d . . . . .
C3A C 0.4868(2) 0.18225(10) 0.41813(8) 0.0214(3) Uani 1 1 d . . . . .
H3AA H 0.609803 0.213432 0.438998 0.026 Uiso 1 1 calc R . . . .
C9B C 0.3962(2) 0.31481(11) 0.09320(8) 0.0238(4) Uani 1 1 d . . . . .
C9A C 0.3163(2) 0.07373(10) 0.34379(7) 0.0203(3) Uani 1 1 d . . . . .
C6A C 0.0246(2) 0.19948(11) 0.43275(8) 0.0249(4) Uani 1 1 d . . . . .
C10B C 0.3824(2) 0.23586(12) 0.05211(8) 0.0262(4) Uani 1 1 d . . . . .
C1 C 0.2960(2) 0.40359(11) 0.36011(8) 0.0246(4) Uani 1 1 d . . . . .
C5B C 0.7065(3) 0.31657(11) 0.10740(8) 0.0252(4) Uani 1 1 d . . . . .
C2B C 0.4208(3) 0.46126(11) 0.17808(8) 0.0250(4) Uani 1 1 d . . . . .
C1D C 0.3171(2) -0.38722(11) 0.05798(8) 0.0219(3) Uani 1 1 d . . . . .
C7B C 0.2628(3) 0.42465(11) 0.14830(8) 0.0256(4) Uani 1 1 d . . . . .
C1C C 0.6574(2) 0.89294(11) 0.42528(8) 0.0246(4) Uani 1 1 d . . . . .
C8B C 0.2503(2) 0.35081(11) 0.10608(8) 0.0257(4) Uani 1 1 d . . . . .
H8B H 0.127801 0.321788 0.083544 0.031 Uiso 1 1 calc R . . . .
C1B C 0.4315(3) 0.53558(12) 0.22348(9) 0.0314(4) Uani 1 1 d . . . . .
C8 C 0.6428(2) 0.19099(11) 0.22253(8) 0.0234(4) Uani 1 1 d . . . . .
C6C C 0.5952(3) 0.80184(12) 0.28179(8) 0.0286(4) Uani 1 1 d . . . . .
H6CA H 0.485854 0.759283 0.257671 0.034 Uiso 1 1 calc R . . . .
H6CB H 0.560235 0.866384 0.289087 0.034 Uiso 1 1 calc R . . . .
C4D C 0.0873(3) -0.18073(12) 0.04954(8) 0.0280(4) Uani 1 1 d . . . . .
H4DA H 0.143950 -0.207868 0.007617 0.034 Uiso 1 1 calc R . . . .
H4DB H 0.005248 -0.135699 0.034481 0.034 Uiso 1 1 calc R . . . .
C3B C 0.5680(2) 0.42629(11) 0.16410(8) 0.0250(4) Uani 1 1 d . . . . .
H3BA H 0.690669 0.455591 0.186321 0.030 Uiso 1 1 calc R . . . .
C7D C 0.3065(3) -0.26824(11) 0.13761(8) 0.0266(4) Uani 1 1 d . . . . .
H7DA H 0.414445 -0.291599 0.160211 0.032 Uiso 1 1 calc R . . . .
H7DB H 0.213637 -0.258621 0.173334 0.032 Uiso 1 1 calc R . . . .
C7C C 0.6307(3) 0.77114(12) 0.34594(9) 0.0280(4) Uani 1 1 d . . . . .
H7CA H 0.509495 0.750568 0.366885 0.034 Uiso 1 1 calc R . . . .
H7CB H 0.699135 0.715843 0.339781 0.034 Uiso 1 1 calc R . . . .
C3C C 0.9892(3) 0.82323(12) 0.32505(9) 0.0295(4) Uani 1 1 d . . . . .
H3CA H 0.966769 0.752990 0.317202 0.035 Uiso 1 1 calc R . . . .
H3CB H 1.127539 0.843674 0.327301 0.035 Uiso 1 1 calc R . . . .
C6D C 0.3693(3) -0.18238(12) 0.11325(9) 0.0295(4) Uani 1 1 d . . . . .
H6DA H 0.454721 -0.142837 0.149738 0.035 Uiso 1 1 calc R . . . .
H6DB H 0.444483 -0.194299 0.072205 0.035 Uiso 1 1 calc R . . . .
C14 C 0.6315(3) 0.05548(12) 0.15733(9) 0.0306(4) Uani 1 1 d . . . . .
H14A H 0.494318 0.055370 0.161763 0.037 Uiso 1 1 calc R . . . .
H14B H 0.664703 -0.001750 0.176824 0.037 Uiso 1 1 calc R . . . .
C5D C 0.2299(3) -0.13146(12) 0.09466(9) 0.0298(4) Uani 1 1 d . . . . .
H5DA H 0.289147 -0.075524 0.072832 0.036 Uiso 1 1 calc R . . . .
H5DB H 0.172927 -0.107597 0.137558 0.036 Uiso 1 1 calc R . . . .
C6B C 0.1128(3) 0.46334(12) 0.16139(9) 0.0297(4) Uani 1 1 d . . . . .
C2 C 0.0186(2) 0.43844(12) 0.38563(9) 0.0278(4) Uani 1 1 d . . . . .
H2A H -0.039560 0.455738 0.429873 0.033 Uiso 1 1 calc R . . . .
H2B H -0.028962 0.370844 0.370191 0.033 Uiso 1 1 calc R . . . .
C4C C 0.9109(3) 0.85864(12) 0.26816(9) 0.0298(4) Uani 1 1 d . . . . .
H4CA H 0.884677 0.923535 0.282738 0.036 Uiso 1 1 calc R . . . .
H4CB H 1.004683 0.863568 0.231845 0.036 Uiso 1 1 calc R . . . .
C2C C 0.9217(3) 0.85052(13) 0.38844(9) 0.0322(4) Uani 1 1 d . . . . .
H2CA H 0.968642 0.812583 0.423673 0.039 Uiso 1 1 calc R . . . .
H2CB H 0.973264 0.918026 0.402454 0.039 Uiso 1 1 calc R . . . .
C2D C 0.0418(2) -0.33967(12) 0.07057(9) 0.0285(4) Uani 1 1 d . . . . .
H2DA H -0.029909 -0.382974 0.100402 0.034 Uiso 1 1 calc R . . . .
H2DB H 0.016560 -0.367819 0.021619 0.034 Uiso 1 1 calc R . . . .
C3 C -0.0328(3) 0.49390(12) 0.33608(9) 0.0282(4) Uani 1 1 d . . . . .
H3A H -0.165642 0.470707 0.319815 0.034 Uiso 1 1 calc R . . . .
H3B H 0.046407 0.485851 0.295659 0.034 Uiso 1 1 calc R . . . .
C13 C 0.6689(3) 0.04979(12) 0.08752(9) 0.0299(4) Uani 1 1 d . . . . .
H13A H 0.560611 0.009963 0.060607 0.036 Uiso 1 1 calc R . . . .
H13B H 0.679556 0.114244 0.072139 0.036 Uiso 1 1 calc R . . . .
C10 C 0.9984(3) 0.07159(12) 0.17555(9) 0.0303(4) Uani 1 1 d . . . . .
H10A H 0.936372 0.010624 0.189934 0.036 Uiso 1 1 calc R . . . .
H10B H 1.131817 0.080965 0.193342 0.036 Uiso 1 1 calc R . . . .
C3D C -0.0230(2) -0.25337(12) 0.07814(9) 0.0282(4) Uani 1 1 d . . . . .
H3DA H -0.031381 -0.234153 0.128443 0.034 Uiso 1 1 calc R . . . .
H3DB H -0.152208 -0.261512 0.056264 0.034 Uiso 1 1 calc R . . . .
C5C C 0.7461(3) 0.80407(13) 0.23952(9) 0.0317(4) Uani 1 1 d . . . . .
H5CA H 0.710846 0.828795 0.195543 0.038 Uiso 1 1 calc R . . . .
H5CB H 0.770835 0.738232 0.227697 0.038 Uiso 1 1 calc R . . . .
C9 C 0.9132(2) 0.14320(12) 0.20634(9) 0.0276(4) Uani 1 1 d . . . . .
H9A H 0.942220 0.148749 0.257214 0.033 Uiso 1 1 calc R . . . .
H9B H 0.969092 0.203575 0.189351 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2890(3) 0.51712(13) 0.44547(10) 0.0348(4) Uani 1 1 d . . . . .
H7A H 0.422160 0.535891 0.434471 0.042 Uiso 1 1 calc R . . . .
H7B H 0.288929 0.490270 0.490782 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2010(3) 0.59668(13) 0.45154(9) 0.0349(4) Uani 1 1 d . . . . .
H6A H 0.283460 0.647800 0.481267 0.042 Uiso 1 1 calc R . . . .
H6B H 0.082462 0.581815 0.475609 0.042 Uiso 1 1 calc R . . . .
C5 C 0.1585(3) 0.63044(12) 0.38887(10) 0.0364(5) Uani 1 1 d . . . . .
H5A H 0.161323 0.700045 0.396880 0.044 Uiso 1 1 calc R . . . .
H5B H 0.257145 0.618216 0.356038 0.044 Uiso 1 1 calc R . . . .
C11 C 0.9940(3) 0.06454(13) 0.10363(10) 0.0336(4) Uani 1 1 d . . . . .
H11A H 1.008751 0.129276 0.088637 0.040 Uiso 1 1 calc R . . . .
H11B H 1.102807 0.034501 0.087447 0.040 Uiso 1 1 calc R . . . .
C12 C 0.8304(3) 0.01278(12) 0.07207(9) 0.0309(4) Uani 1 1 d . . . . .
H12A H 0.841799 0.008042 0.020978 0.037 Uiso 1 1 calc R . . . .
H12B H 0.817831 -0.052416 0.086159 0.037 Uiso 1 1 calc R . . . .
C4 C -0.0161(3) 0.58931(13) 0.35866(10) 0.0356(4) Uani 1 1 d . . . . .
H4A H -0.112930 0.598318 0.392929 0.043 Uiso 1 1 calc R . . . .
H4B H -0.044422 0.623699 0.318437 0.043 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1D S2D 2.2002(5) 2_645 ?
Ni1D S2D 2.2002(5) . ?
Ni1D S1D 2.2098(4) . ?
Ni1D S1D 2.2098(4) 2_645 ?
Ni1 S3 2.2046(6) . ?
Ni1 S2 2.1930(6) . ?
Ni1 S4 2.2011(5) . ?
Ni1 S1 2.2116(5) . ?
Ni1C S2C 2.2019(4) . ?
Ni1C S2C 2.2020(4) 2_676 ?
Ni1C S1C 2.2046(5) 2_676 ?
Ni1C S1C 2.2046(5) . ?
S2D C1D 1.7249(17) . ?
S1D C1D 1.7278(19) . ?
S3 C8 1.7246(18) . ?
S2C C1C 1.726(2) . ?
S1C C1C 1.7260(18) . ?
S2 C1 1.7247(18) . ?
S4 C8 1.726(2) . ?
S1 C1 1.727(2) . ?
N1D C1D 1.315(2) . ?
N1D C7D 1.473(2) . ?
N1D C2D 1.483(2) . ?
N1C C1C 1.313(2) . ?
N1C C7C 1.477(2) . ?
N1C C2C 1.478(3) . ?
N2 C8 1.313(2) . ?
N2 C14 1.479(2) . ?
N2 C9 1.483(2) . ?
N1 C1 1.313(2) . ?
N1 C2 1.480(3) . ?
N1 C7 1.478(2) . ?
N2A C5A 1.152(2) . ?
N4A C10A 1.145(2) . ?
N1A C1A 1.147(2) . ?
N2B C5B 1.154(3) . ?
N3A C6A 1.143(3) . ?
N4B C10B 1.146(3) . ?
N3B C6B 1.153(3) . ?
C5A C4A 1.435(3) . ?
C2A C1A 1.443(2) . ?
C2A C7A 1.402(2) . ?
C2A C3A 1.387(3) . ?
C7A C8A 1.398(2) . ?
C7A C6A 1.444(3) . ?
C10A C9A 1.443(2) . ?
C8A H8A 1.0850 . ?
C8A C9A 1.388(3) . ?
C4A C3A 1.398(2) . ?
C4A C9A 1.407(2) . ?
C4B C9B 1.404(3) . ?
C4B C5B 1.432(3) . ?
C4B C3B 1.391(2) . ?
N1B C1B 1.146(3) . ?
C3A H3AA 1.0850 . ?
C9B C10B 1.443(3) . ?
C9B C8B 1.387(3) . ?
C2B C7B 1.403(3) . ?
C2B C1B 1.439(3) . ?
C2B C3B 1.392(3) . ?
C7B C8B 1.393(3) . ?
C7B C6B 1.438(3) . ?
C8B H8B 1.0850 . ?
C6C H6CA 1.0950 . ?
C6C H6CB 1.0950 . ?
C6C C7C 1.528(2) . ?
C6C C5C 1.524(3) . ?
C4D H4DA 1.0950 . ?
C4D H4DB 1.0950 . ?
C4D C5D 1.526(3) . ?
C4D C3D 1.532(3) . ?
C3B H3BA 1.0850 . ?
C7D H7DA 1.0950 . ?
C7D H7DB 1.0950 . ?
C7D C6D 1.526(3) . ?
C7C H7CA 1.0950 . ?
C7C H7CB 1.0950 . ?
C3C H3CA 1.0950 . ?
C3C H3CB 1.0950 . ?
C3C C4C 1.535(3) . ?
C3C C2C 1.521(3) . ?
C6D H6DA 1.0950 . ?
C6D H6DB 1.0950 . ?
C6D C5D 1.523(3) . ?
C14 H14A 1.0950 . ?
C14 H14B 1.0950 . ?
C14 C13 1.528(3) . ?
C5D H5DA 1.0950 . ?
C5D H5DB 1.0950 . ?
C2 H2A 1.0950 . ?
C2 H2B 1.0950 . ?
C2 C3 1.521(3) . ?
C4C H4CA 1.0950 . ?
C4C H4CB 1.0950 . ?
C4C C5C 1.528(3) . ?
C2C H2CA 1.0950 . ?
C2C H2CB 1.0950 . ?
C2D H2DA 1.0950 . ?
C2D H2DB 1.0950 . ?
C2D C3D 1.524(3) . ?
C3 H3A 1.0950 . ?
C3 H3B 1.0950 . ?
C3 C4 1.524(3) . ?
C13 H13A 1.0950 . ?
C13 H13B 1.0950 . ?
C13 C12 1.517(3) . ?
C10 H10A 1.0950 . ?
C10 H10B 1.0950 . ?
C10 C9 1.511(3) . ?
C10 C11 1.528(3) . ?
C3D H3DA 1.0950 . ?
C3D H3DB 1.0950 . ?
C5C H5CA 1.0950 . ?
C5C H5CB 1.0950 . ?
C9 H9A 1.0950 . ?
C9 H9B 1.0950 . ?
C7 H7A 1.0950 . ?
C7 H7B 1.0950 . ?
C7 C6 1.523(3) . ?
C6 H6A 1.0950 . ?
C6 H6B 1.0950 . ?
C6 C5 1.534(3) . ?
C5 H5A 1.0950 . ?
C5 H5B 1.0950 . ?
C5 C4 1.531(3) . ?
C11 H11A 1.0950 . ?
C11 H11B 1.0950 . ?
C11 C12 1.525(3) . ?
C12 H12A 1.0950 . ?
C12 H12B 1.0950 . ?
C4 H4A 1.0950 . ?
C4 H4B 1.0950 . ?

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
S2D Ni1D S2D 180.0 2_645 . ?
S2D Ni1D S1D 79.327(16) 2_645 2_645 ?
S2D Ni1D S1D 100.673(16) 2_645 . ?
S2D Ni1D S1D 100.673(16) . 2_645 ?
S2D Ni1D S1D 79.327(16) . . ?
S1D Ni1D S1D 180.00(2) . 2_645 ?
S3 Ni1 S1 102.03(2) . . ?
S2 Ni1 S3 178.38(2) . . ?
S2 Ni1 S4 99.05(2) . . ?
S2 Ni1 S1 79.560(19) . . ?
S4 Ni1 S3 79.394(19) . . ?
S4 Ni1 S1 175.32(2) . . ?
S2C Ni1C S2C 180.0 . 2_676 ?
S2C Ni1C S1C 79.684(17) . . ?
S2C Ni1C S1C 100.317(17) . 2_676 ?
S2C Ni1C S1C 79.683(17) 2_676 2_676 ?
S2C Ni1C S1C 100.316(17) 2_676 . ?
S1C Ni1C S1C 180.0 2_676 . ?
C1D S2D Ni1D 85.91(6) . . ?
C1D S1D Ni1D 85.54(6) . . ?
C8 S3 Ni1 85.49(7) . . ?
C1C S2C Ni1C 85.33(6) . . ?
C1C S1C Ni1C 85.24(7) . . ?
C1 S2 Ni1 85.81(7) . . ?
C8 S4 Ni1 85.56(6) . . ?
C1 S1 Ni1 85.16(6) . . ?
C1D N1D C7D 120.63(15) . . ?
C1D N1D C2D 120.17(15) . . ?
C7D N1D C2D 119.19(15) . . ?
C1C N1C C7C 120.00(16) . . ?
C1C N1C C2C 120.67(15) . . ?
C7C N1C C2C 119.31(16) . . ?
C8 N2 C14 120.70(16) . . ?
C8 N2 C9 118.15(15) . . ?
C14 N2 C9 121.01(16) . . ?
C1 N1 C2 119.43(15) . . ?
C1 N1 C7 121.66(17) . . ?
C7 N1 C2 118.84(17) . . ?
N2A C5A C4A 177.31(19) . . ?
C7A C2A C1A 118.83(16) . . ?
C3A C2A C1A 120.31(16) . . ?
C3A C2A C7A 120.85(16) . . ?
N1A C1A C2A 178.1(2) . . ?
C2A C7A C6A 119.39(15) . . ?
C8A C7A C2A 120.60(17) . . ?
C8A C7A C6A 120.01(16) . . ?
N4A C10A C9A 178.4(2) . . ?
C7A C8A H8A 120.7 . . ?
C9A C8A C7A 118.59(16) . . ?
C9A C8A H8A 120.7 . . ?
C3A C4A C5A 120.89(16) . . ?
C3A C4A C9A 120.38(16) . . ?
C9A C4A C5A 118.72(15) . . ?
C9B C4B C5B 120.51(16) . . ?
C3B C4B C9B 120.32(17) . . ?
C3B C4B C5B 119.14(17) . . ?
C2A C3A C4A 118.71(16) . . ?
C2A C3A H3AA 120.6 . . ?
C4A C3A H3AA 120.6 . . ?
C4B C9B C10B 120.06(17) . . ?
C8B C9B C4B 120.53(16) . . ?
C8B C9B C10B 119.38(17) . . ?
C8A C9A C10A 120.36(16) . . ?
C8A C9A C4A 120.86(15) . . ?
C4A C9A C10A 118.76(16) . . ?
N3A C6A C7A 177.7(2) . . ?
N4B C10B C9B 178.40(19) . . ?
S2 C1 S1 109.45(11) . . ?
N1 C1 S2 124.75(15) . . ?
N1 C1 S1 125.79(14) . . ?
N2B C5B C4B 179.54(19) . . ?
C7B C2B C1B 119.91(18) . . ?
C3B C2B C7B 120.54(16) . . ?
C3B C2B C1B 119.55(18) . . ?
S2D C1D S1D 109.22(10) . . ?
N1D C1D S2D 125.32(14) . . ?
N1D C1D S1D 125.45(13) . . ?
C2B C7B C6B 119.96(17) . . ?
C8B C7B C2B 120.24(18) . . ?
C8B C7B C6B 119.80(18) . . ?
S2C C1C S1C 109.75(11) . . ?
N1C C1C S2C 124.79(14) . . ?
N1C C1C S1C 125.45(15) . . ?
C9B C8B C7B 119.23(18) . . ?
C9B C8B H8B 120.4 . . ?
C7B C8B H8B 120.4 . . ?
N1B C1B C2B 179.4(2) . . ?
S3 C8 S4 109.27(11) . . ?
N2 C8 S3 124.62(14) . . ?
N2 C8 S4 126.10(13) . . ?
H6CA C6C H6CB 107.7 . . ?
C7C C6C H6CA 108.8 . . ?
C7C C6C H6CB 108.8 . . ?
C5C C6C H6CA 108.8 . . ?
C5C C6C H6CB 108.8 . . ?
C5C C6C C7C 113.68(17) . . ?
H4DA C4D H4DB 107.7 . . ?
C5D C4D H4DA 108.8 . . ?
C5D C4D H4DB 108.8 . . ?
C5D C4D C3D 113.70(15) . . ?
C3D C4D H4DA 108.8 . . ?
C3D C4D H4DB 108.8 . . ?
C4B C3B C2B 119.07(17) . . ?
C4B C3B H3BA 120.5 . . ?
C2B C3B H3BA 120.5 . . ?
N1D C7D H7DA 109.1 . . ?
N1D C7D H7DB 109.1 . . ?
N1D C7D C6D 112.64(14) . . ?
H7DA C7D H7DB 107.8 . . ?
C6D C7D H7DA 109.1 . . ?
C6D C7D H7DB 109.1 . . ?
N1C C7C C6C 110.95(14) . . ?
N1C C7C H7CA 109.4 . . ?
N1C C7C H7CB 109.4 . . ?
C6C C7C H7CA 109.4 . . ?
C6C C7C H7CB 109.4 . . ?
H7CA C7C H7CB 108.0 . . ?
H3CA C3C H3CB 107.5 . . ?
C4C C3C H3CA 108.4 . . ?
C4C C3C H3CB 108.4 . . ?
C2C C3C H3CA 108.4 . . ?
C2C C3C H3CB 108.4 . . ?
C2C C3C C4C 115.50(17) . . ?
C7D C6D H6DA 108.5 . . ?
C7D C6D H6DB 108.5 . . ?
H6DA C6D H6DB 107.5 . . ?
C5D C6D C7D 115.28(16) . . ?
C5D C6D H6DA 108.5 . . ?
C5D C6D H6DB 108.5 . . ?
N2 C14 H14A 108.8 . . ?
N2 C14 H14B 108.8 . . ?
N2 C14 C13 113.83(15) . . ?
H14A C14 H14B 107.7 . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C4D C5D H5DA 108.4 . . ?
C4D C5D H5DB 108.4 . . ?
C6D C5D C4D 115.51(15) . . ?
C6D C5D H5DA 108.4 . . ?
C6D C5D H5DB 108.4 . . ?
H5DA C5D H5DB 107.5 . . ?
N3B C6B C7B 178.6(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.89(14) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3C C4C H4CA 108.7 . . ?
C3C C4C H4CB 108.7 . . ?
H4CA C4C H4CB 107.6 . . ?
C5C C4C C3C 114.05(15) . . ?
C5C C4C H4CA 108.7 . . ?
C5C C4C H4CB 108.7 . . ?
N1C C2C C3C 113.99(16) . . ?
N1C C2C H2CA 108.8 . . ?
N1C C2C H2CB 108.8 . . ?
C3C C2C H2CA 108.8 . . ?
C3C C2C H2CB 108.8 . . ?
H2CA C2C H2CB 107.6 . . ?
N1D C2D H2DA 108.9 . . ?
N1D C2D H2DB 108.9 . . ?
N1D C2D C3D 113.54(15) . . ?
H2DA C2D H2DB 107.7 . . ?
C3D C2D H2DA 108.9 . . ?
C3D C2D H2DB 108.9 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.51(16) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C12 C13 C14 114.25(17) . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H10A C10 H10B 107.5 . . ?
C9 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C9 C10 C11 115.05(16) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C4D C3D H3DA 108.5 . . ?
C4D C3D H3DB 108.5 . . ?
C2D C3D C4D 114.90(16) . . ?
C2D C3D H3DA 108.5 . . ?
C2D C3D H3DB 108.5 . . ?
H3DA C3D H3DB 107.5 . . ?
C6C C5C C4C 114.76(16) . . ?
C6C C5C H5CA 108.6 . . ?
C6C C5C H5CB 108.6 . . ?
C4C C5C H5CA 108.6 . . ?
C4C C5C H5CB 108.6 . . ?
H5CA C5C H5CB 107.6 . . ?
N2 C9 C10 115.22(15) . . ?
N2 C9 H9A 108.5 . . ?
N2 C9 H9B 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
N1 C7 H7A 109.0 . . ?
N1 C7 H7B 109.0 . . ?
N1 C7 C6 113.08(17) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C7 C6 C5 114.72(17) . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C4 C5 C6 113.30(17) . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.79(16) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C13 C12 C11 114.67(15) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C3 C4 C5 115.53(17) . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.5 . . ?

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
Ni1D S2D C1D S1D 0.62(7) . . . . ?
Ni1D S2D C1D N1D -178.15(14) . . . . ?
Ni1D S1D C1D S2D -0.62(7) . . . . ?
Ni1D S1D C1D N1D 178.15(14) . . . . ?
Ni1 S3 C8 S4 4.68(7) . . . . ?
Ni1 S3 C8 N2 -174.12(15) . . . . ?
Ni1 S2 C1 S1 1.25(8) . . . . ?
Ni1 S2 C1 N1 -177.83(15) . . . . ?
Ni1 S4 C8 S3 -4.69(7) . . . . ?
Ni1 S4 C8 N2 174.10(15) . . . . ?
Ni1 S1 C1 S2 -1.24(8) . . . . ?
Ni1 S1 C1 N1 177.83(15) . . . . ?
Ni1C S2C C1C S1C 0.54(7) . . . . ?
Ni1C S2C C1C N1C 179.86(15) . . . . ?
Ni1C S1C C1C S2C -0.54(7) . . . . ?
Ni1C S1C C1C N1C -179.85(15) . . . . ?
N1D C7D C6D C5D 72.6(2) . . . . ?
N1D C2D C3D C4D 47.2(2) . . . . ?
N2 C14 C13 C12 82.8(2) . . . . ?
N1 C2 C3 C4 -74.3(2) . . . . ?
N1 C7 C6 C5 -46.6(2) . . . . ?
C5A C4A C3A C2A 179.26(14) . . . . ?
C5A C4A C9A C10A -1.1(2) . . . . ?
C5A C4A C9A C8A -179.69(15) . . . . ?
C2A C7A C8A C9A 0.1(2) . . . . ?
C1A C2A C7A C8A -179.60(15) . . . . ?
C1A C2A C7A C6A 0.5(2) . . . . ?
C1A C2A C3A C4A 179.35(15) . . . . ?
C7A C2A C3A C4A 0.2(2) . . . . ?
C7A C8A C9A C10A -178.02(15) . . . . ?
C7A C8A C9A C4A 0.6(2) . . . . ?
C4B C9B C8B C7B -1.4(2) . . . . ?
C3A C2A C7A C8A -0.4(2) . . . . ?
C3A C2A C7A C6A 179.68(15) . . . . ?
C3A C4A C9A C10A 177.80(15) . . . . ?
C3A C4A C9A C8A -0.8(2) . . . . ?
C9B C4B C3B C2B -0.9(2) . . . . ?
C9A C4A C3A C2A 0.4(2) . . . . ?
C6A C7A C8A C9A 179.92(15) . . . . ?
C10B C9B C8B C7B 176.74(15) . . . . ?
C1 N1 C2 C3 -86.3(2) . . . . ?
C1 N1 C7 C6 142.01(18) . . . . ?
C5B C4B C9B C10B 2.5(2) . . . . ?
C5B C4B C9B C8B -179.35(15) . . . . ?
C5B C4B C3B C2B -179.21(15) . . . . ?
C2B C7B C8B C9B -1.0(2) . . . . ?
C1D N1D C7D C6D 93.15(19) . . . . ?
C1D N1D C2D C3D -148.06(16) . . . . ?
C7B C2B C3B C4B -1.5(2) . . . . ?
C1C N1C C7C C6C 90.3(2) . . . . ?
C1C N1C C2C C3C -148.09(16) . . . . ?
C1B C2B C7B C8B -177.57(16) . . . . ?
C1B C2B C7B C6B 2.4(2) . . . . ?
C1B C2B C3B C4B 178.52(16) . . . . ?
C8 N2 C14 C13 115.96(19) . . . . ?
C8 N2 C9 C10 177.33(15) . . . . ?
C3B C4B C9B C10B -175.78(15) . . . . ?
C3B C4B C9B C8B 2.3(2) . . . . ?
C3B C2B C7B C8B 2.4(2) . . . . ?
C3B C2B C7B C6B -177.63(16) . . . . ?
C7D N1D C1D S2D 176.10(12) . . . . ?
C7D N1D C1D S1D -2.5(2) . . . . ?
C7D N1D C2D C3D 32.9(2) . . . . ?
C7D C6D C5D C4D -51.5(2) . . . . ?
C7C N1C C1C S2C 0.8(2) . . . . ?
C7C N1C C1C S1C 179.98(12) . . . . ?
C7C N1C C2C C3C 30.3(2) . . . . ?
C7C C6C C5C C4C -56.4(2) . . . . ?
C3C C4C C5C C6C 66.7(2) . . . . ?
C14 N2 C8 S3 174.75(13) . . . . ?
C14 N2 C8 S4 -3.9(2) . . . . ?
C14 N2 C9 C10 1.5(2) . . . . ?
C14 C13 C12 C11 -61.5(2) . . . . ?
C5D C4D C3D C2D -88.5(2) . . . . ?
C6B C7B C8B C9B 179.10(16) . . . . ?
C2 N1 C1 S2 -1.7(2) . . . . ?
C2 N1 C1 S1 179.34(12) . . . . ?
C2 N1 C7 C6 -34.9(2) . . . . ?
C2 C3 C4 C5 52.9(2) . . . . ?
C4C C3C C2C N1C 48.3(2) . . . . ?
C2C N1C C1C S2C 179.12(13) . . . . ?
C2C N1C C1C S1C -1.7(2) . . . . ?
C2C N1C C7C C6C -88.1(2) . . . . ?
C2C C3C C4C C5C -86.5(2) . . . . ?
C2D N1D C1D S2D -3.0(2) . . . . ?
C2D N1D C1D S1D 178.45(12) . . . . ?
C2D N1D C7D C6D -87.8(2) . . . . ?
C10 C11 C12 C13 61.6(2) . . . . ?
C3D C4D C5D C6D 66.4(2) . . . . ?
C5C C6C C7C N1C 78.1(2) . . . . ?
C9 N2 C8 S3 -1.1(2) . . . . ?
C9 N2 C8 S4 -179.68(12) . . . . ?
C9 N2 C14 C13 -68.3(2) . . . . ?
C9 C10 C11 C12 -84.7(2) . . . . ?
C7 N1 C1 S2 -178.62(14) . . . . ?
C7 N1 C1 S1 2.5(2) . . . . ?
C7 N1 C2 C3 90.65(19) . . . . ?
C7 C6 C5 C4 88.3(2) . . . . ?
C6 C5 C4 C3 -66.7(2) . . . . ?
C11 C10 C9 N2 67.4(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.454
_oxdiff_exptl_absorpt_empirical_full_min 0.667
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetonitrile mixture'
