# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1043950'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H30 N4 Ni O S'
_chemical_formula_sum            'C20 H30 N4 Ni O S'
_chemical_formula_weight         433.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.625(6)
_cell_length_b                   8.7282(12)
_cell_length_c                   17.707(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.690(17)
_cell_angle_gamma                90.00
_cell_volume                     4384.2(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.679982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0706 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.6800.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23067
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.44
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3506
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+5.0914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.220960(10) -0.05141(3) -0.069159(15) 0.03095(10) Uani 1 1 d . . .
S1 S 0.22959(2) -0.19377(8) -0.16709(4) 0.04444(17) Uani 1 1 d . . .
O1 O 0.15900(5) 0.0083(2) -0.09463(8) 0.0396(4) Uani 1 1 d . . .
N4 N 0.31052(8) -0.3410(2) -0.17463(13) 0.0498(6) Uani 1 1 d . . .
H4 H 0.2944 -0.3815 -0.2156 0.060 Uiso 1 1 calc R . .
N3 N 0.31133(7) -0.1917(2) -0.06756(11) 0.0374(5) Uani 1 1 d . . .
N2 N 0.28267(6) -0.0943(2) -0.03241(10) 0.0314(4) Uani 1 1 d . . .
N1 N 0.22259(6) 0.0702(2) 0.01814(10) 0.0288(4) Uani 1 1 d . . .
C9 C 0.28804(9) -0.2439(3) -0.13226(14) 0.0396(6) Uani 1 1 d . . .
C10 C 0.35985(11) -0.3820(3) -0.15620(18) 0.0579(8) Uani 1 1 d . . .
H10A H 0.3796 -0.2971 -0.1696 0.087 Uiso 1 1 calc R . .
H10B H 0.3664 -0.4736 -0.1850 0.087 Uiso 1 1 calc R . .
H10C H 0.3669 -0.4031 -0.1015 0.087 Uiso 1 1 calc R . .
C8 C 0.29912(8) -0.0265(2) 0.03185(12) 0.0299(5) Uani 1 1 d . . .
C20 C 0.34855(8) -0.0455(3) 0.06971(13) 0.0384(6) Uani 1 1 d . . .
H20A H 0.3658 0.0509 0.0666 0.058 Uiso 1 1 calc R . .
H20B H 0.3641 -0.1268 0.0441 0.058 Uiso 1 1 calc R . .
H20C H 0.3483 -0.0730 0.1233 0.058 Uiso 1 1 calc R . .
C7 C 0.26312(8) 0.0705(2) 0.06199(12) 0.0287(5) Uani 1 1 d . . .
C19 C 0.27439(8) 0.1543(3) 0.13585(13) 0.0356(5) Uani 1 1 d . . .
H19A H 0.2686 0.2640 0.1275 0.053 Uiso 1 1 calc R . .
H19B H 0.3076 0.1381 0.1560 0.053 Uiso 1 1 calc R . .
H19C H 0.2544 0.1157 0.1724 0.053 Uiso 1 1 calc R . .
C1 C 0.14470(8) 0.0920(3) -0.03869(12) 0.0318(5) Uani 1 1 d . . .
C2 C 0.09671(8) 0.1358(3) -0.03980(12) 0.0335(5) Uani 1 1 d . . .
C3 C 0.08551(8) 0.2238(3) 0.02072(12) 0.0342(5) Uani 1 1 d . . .
H3 H 0.0534 0.2515 0.0206 0.041 Uiso 1 1 calc R . .
C4 C 0.11828(8) 0.2751(3) 0.08234(12) 0.0306(5) Uani 1 1 d . . .
C5 C 0.16500(8) 0.2303(3) 0.08300(12) 0.0295(5) Uani 1 1 d . . .
H5 H 0.1882 0.2627 0.1232 0.035 Uiso 1 1 calc R . .
C6 C 0.17788(7) 0.1371(2) 0.02441(12) 0.0290(5) Uani 1 1 d . . .
C15 C 0.10059(8) 0.3717(3) 0.14532(13) 0.0357(5) Uani 1 1 d . . .
C17 C 0.07108(11) 0.5083(4) 0.10939(17) 0.0642(9) Uani 1 1 d . . .
H17A H 0.0906 0.5721 0.0806 0.096 Uiso 1 1 calc R . .
H17B H 0.0600 0.5696 0.1498 0.096 Uiso 1 1 calc R . .
H17C H 0.0440 0.4696 0.0750 0.096 Uiso 1 1 calc R . .
C16 C 0.07028(12) 0.2715(4) 0.19038(19) 0.0712(10) Uani 1 1 d . . .
H16A H 0.0448 0.2248 0.1554 0.107 Uiso 1 1 calc R . .
H16B H 0.0567 0.3347 0.2277 0.107 Uiso 1 1 calc R . .
H16C H 0.0899 0.1909 0.2169 0.107 Uiso 1 1 calc R . .
C18 C 0.14102(9) 0.4397(3) 0.20052(13) 0.0413(6) Uani 1 1 d . . .
H18A H 0.1589 0.3567 0.2282 0.062 Uiso 1 1 calc R . .
H18B H 0.1281 0.5072 0.2368 0.062 Uiso 1 1 calc R . .
H18C H 0.1619 0.4986 0.1718 0.062 Uiso 1 1 calc R . .
C11 C 0.05953(8) 0.0875(3) -0.10659(14) 0.0453(6) Uani 1 1 d . . .
C12 C 0.00989(9) 0.1432(4) -0.09631(16) 0.0591(8) Uani 1 1 d . . .
H12A H -0.0126 0.1101 -0.1399 0.089 Uiso 1 1 calc R . .
H12B H 0.0098 0.2553 -0.0931 0.089 Uiso 1 1 calc R . .
H12C H 0.0008 0.0998 -0.0494 0.089 Uiso 1 1 calc R . .
C14 C 0.05802(10) -0.0888(4) -0.11318(18) 0.0615(9) Uani 1 1 d . . .
H14A H 0.0493 -0.1327 -0.0661 0.092 Uiso 1 1 calc R . .
H14B H 0.0891 -0.1270 -0.1214 0.092 Uiso 1 1 calc R . .
H14C H 0.0347 -0.1187 -0.1563 0.092 Uiso 1 1 calc R . .
C13 C 0.07277(11) 0.1599(5) -0.18074(15) 0.0732(10) Uani 1 1 d . . .
H13A H 0.0503 0.1262 -0.2242 0.110 Uiso 1 1 calc R . .
H13B H 0.1046 0.1276 -0.1881 0.110 Uiso 1 1 calc R . .
H13C H 0.0718 0.2719 -0.1768 0.110 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
Ni1 S1 2.1741(7) . ?
Ni1 O1 1.8455(16) . ?
Ni1 N2 1.8373(19) . ?
Ni1 N1 1.8705(18) . ?
S1 C9 1.759(3) . ?
O1 C1 1.339(3) . ?
N4 H4 0.8800 . ?
N4 C9 1.351(3) . ?
N4 C10 1.451(4) . ?
N3 N2 1.386(3) . ?
N3 C9 1.327(3) . ?
N2 C8 1.313(3) . ?
N1 C7 1.307(3) . ?
N1 C6 1.425(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 C20 1.492(3) . ?
C8 C7 1.487(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C7 C19 1.496(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C1 C2 1.423(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.391(3) . ?
C2 C11 1.540(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
C4 C5 1.392(3) . ?
C4 C15 1.537(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.406(3) . ?
C15 C17 1.548(4) . ?
C15 C16 1.530(4) . ?
C15 C18 1.531(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C11 C12 1.535(4) . ?
C11 C14 1.544(4) . ?
C11 C13 1.549(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O1 Ni1 S1 100.05(5) . . ?
O1 Ni1 N1 87.63(7) . . ?
N2 Ni1 S1 87.69(6) . . ?
N2 Ni1 O1 172.25(7) . . ?
N2 Ni1 N1 84.62(8) . . ?
N1 Ni1 S1 172.10(6) . . ?
C9 S1 Ni1 93.83(8) . . ?
C1 O1 Ni1 110.64(13) . . ?
C9 N4 H4 118.3 . . ?
C9 N4 C10 123.5(2) . . ?
C10 N4 H4 118.3 . . ?
C9 N3 N2 109.8(2) . . ?
N3 N2 Ni1 124.38(15) . . ?
C8 N2 Ni1 115.58(15) . . ?
C8 N2 N3 120.04(19) . . ?
C7 N1 Ni1 114.47(15) . . ?
C7 N1 C6 133.49(18) . . ?
C6 N1 Ni1 111.95(13) . . ?
N4 C9 S1 117.6(2) . . ?
N3 C9 S1 124.17(18) . . ?
N3 C9 N4 118.3(2) . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C8 C20 123.3(2) . . ?
N2 C8 C7 112.47(19) . . ?
C7 C8 C20 124.3(2) . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C7 C8 112.86(19) . . ?
N1 C7 C19 126.2(2) . . ?
C8 C7 C19 120.91(19) . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C1 C2 121.76(19) . . ?
O1 C1 C6 119.6(2) . . ?
C6 C1 C2 118.6(2) . . ?
C1 C2 C11 120.3(2) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C11 122.4(2) . . ?
C2 C3 H3 117.5 . . ?
C2 C3 C4 124.9(2) . . ?
C4 C3 H3 117.5 . . ?
C3 C4 C15 119.00(19) . . ?
C5 C4 C3 117.1(2) . . ?
C5 C4 C15 123.9(2) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 N1 109.74(19) . . ?
C5 C6 N1 128.46(19) . . ?
C5 C6 C1 121.8(2) . . ?
C4 C15 C17 109.8(2) . . ?
C16 C15 C4 109.3(2) . . ?
C16 C15 C17 109.8(2) . . ?
C16 C15 C18 108.8(2) . . ?
C18 C15 C4 112.42(19) . . ?
C18 C15 C17 106.8(2) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C11 C14 109.9(2) . . ?
C2 C11 C13 108.5(2) . . ?
C12 C11 C2 112.2(2) . . ?
C12 C11 C14 107.9(2) . . ?
C12 C11 C13 107.9(2) . . ?
C14 C11 C13 110.5(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?


####################################################################### 
# 
# 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_ojaksp187_110715
_database_code_depnum_ccdc_archive 'CCDC 1043951'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H32 N4 Ni O S'
_chemical_formula_sum            'C21 H32 N4 Ni O S'
_chemical_formula_weight         447.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.065(4)
_cell_length_b                   8.400(5)
_cell_length_c                   25.134(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.984(8)
_cell_angle_gamma                90.00
_cell_volume                     4624(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.652238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.1254 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.6522.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42767
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.69
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5149
_reflns_number_total             9032
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9032
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0516P)²+3.3455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1244
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1B Ni 0.915182(19) 0.45248(5) 0.058810(17) 0.03133(15) Uani 1 1 d . . .
Ni1A Ni 0.719080(19) 0.99189(5) 0.154990(17) 0.03029(15) Uani 1 1 d . . .
S1A S 0.76170(4) 0.79139(11) 0.11928(4) 0.0388(3) Uani 1 1 d . . .
S1B S 0.86588(4) 0.24910(12) 0.08391(4) 0.0409(3) Uani 1 1 d . . .
O1A O 0.64254(10) 0.9335(3) 0.12445(9) 0.0370(6) Uani 1 1 d . . .
O1B O 0.98615(10) 0.3853(3) 0.09783(9) 0.0364(6) Uani 1 1 d . . .
N3B N 0.78795(13) 0.4307(4) 0.01750(12) 0.0400(8) Uani 1 1 d . . .
N3A N 0.84748(12) 0.9444(4) 0.18790(11) 0.0351(8) Uani 1 1 d . . .
N2A N 0.79612(12) 1.0435(3) 0.18835(11) 0.0310(7) Uani 1 1 d . . .
N1A N 0.69446(12) 1.1747(3) 0.18750(11) 0.0302(7) Uani 1 1 d . . .
N2B N 0.84250(12) 0.5172(4) 0.02072(11) 0.0344(7) Uani 1 1 d . . .
N1B N 0.94730(13) 0.6364(3) 0.03365(11) 0.0342(7) Uani 1 1 d . . .
N4B N 0.74919(14) 0.1988(4) 0.04718(12) 0.0545(10) Uani 1 1 d . . .
H4B H 0.7561 0.1065 0.0633 0.065 Uiso 1 1 calc R . .
N4A N 0.87695(14) 0.7106(4) 0.15174(13) 0.0484(9) Uani 1 1 d . . .
H4A H 0.8670 0.6245 0.1327 0.058 Uiso 1 1 calc R . .
C20A C 0.74967(17) 1.4311(4) 0.18534(16) 0.0437(10) Uani 1 1 d . . .
H20D H 0.7580 1.4119 0.1485 0.066 Uiso 1 1 calc R . .
H20E H 0.7828 1.4947 0.2042 0.066 Uiso 1 1 calc R . .
H20F H 0.7110 1.4888 0.1849 0.066 Uiso 1 1 calc R . .
C9A C 0.80266(15) 1.1760(5) 0.21458(13) 0.0329(9) Uani 1 1 d . . .
C5A C 0.52804(16) 1.2047(4) 0.16967(14) 0.0359(9) Uani 1 1 d . . .
H5A H 0.5265 1.3002 0.1897 0.043 Uiso 1 1 calc R . .
C20B C 0.89998(18) 0.9023(5) 0.01889(17) 0.0562(12) Uani 1 1 d . . .
H20A H 0.8865 0.9007 0.0546 0.084 Uiso 1 1 calc R . .
H20B H 0.8709 0.9640 -0.0055 0.084 Uiso 1 1 calc R . .
H20C H 0.9405 0.9513 0.0209 0.084 Uiso 1 1 calc R . .
C7A C 0.63889(16) 1.2204(4) 0.18807(14) 0.0348(9) Uani 1 1 d . . .
H7A H 0.6324 1.3157 0.2070 0.042 Uiso 1 1 calc R . .
C4B C 1.15270(15) 0.6268(4) 0.12681(14) 0.0349(9) Uani 1 1 d . . .
C11B C 0.68728(18) 0.2339(6) 0.02301(18) 0.0736(15) Uani 1 1 d . . .
H11A H 0.6868 0.2466 -0.0158 0.110 Uiso 1 1 calc R . .
H11B H 0.6732 0.3325 0.0383 0.110 Uiso 1 1 calc R . .
H11C H 0.6602 0.1462 0.0302 0.110 Uiso 1 1 calc R . .
C8B C 0.90298(17) 0.7358(5) -0.00151(15) 0.0428(10) Uani 1 1 d . . .
H8B H 0.9162 0.7393 -0.0382 0.051 Uiso 1 1 calc R . .
C3A C 0.47967(17) 0.9935(5) 0.11915(14) 0.0406(10) Uani 1 1 d . . .
H3A H 0.4430 0.9426 0.1044 0.049 Uiso 1 1 calc R . .
C2A C 0.53399(16) 0.9234(4) 0.11004(14) 0.0362(9) Uani 1 1 d . . .
C11A C 0.93936(18) 0.7269(6) 0.17705(16) 0.0614(13) Uani 1 1 d . . .
H11D H 0.9574 0.8238 0.1640 0.092 Uiso 1 1 calc R . .
H11E H 0.9632 0.6343 0.1682 0.092 Uiso 1 1 calc R . .
H11F H 0.9396 0.7336 0.2160 0.092 Uiso 1 1 calc R . .
C15B C 1.02065(18) 0.2691(5) 0.20938(17) 0.0596(13) Uani 1 1 d . . .
H15A H 0.9839 0.2964 0.1852 0.089 Uiso 1 1 calc R . .
H15B H 1.0300 0.3550 0.2355 0.089 Uiso 1 1 calc R . .
H15C H 1.0137 0.1699 0.2283 0.089 Uiso 1 1 calc R . .
C21A C 0.86151(16) 1.2357(5) 0.24335(16) 0.0467(10) Uani 1 1 d . . .
H21D H 0.8885 1.1453 0.2538 0.070 Uiso 1 1 calc R . .
H21E H 0.8535 1.2943 0.2755 0.070 Uiso 1 1 calc R . .
H21F H 0.8812 1.3065 0.2197 0.070 Uiso 1 1 calc R . .
C16B C 1.21387(16) 0.7141(5) 0.14175(15) 0.0396(10) Uani 1 1 d . . .
C19B C 1.21615(18) 0.7742(5) 0.19966(15) 0.0558(12) Uani 1 1 d . . .
H19A H 1.1798 0.8386 0.2032 0.084 Uiso 1 1 calc R . .
H19B H 1.2528 0.8392 0.2087 0.084 Uiso 1 1 calc R . .
H19C H 1.2172 0.6830 0.2241 0.084 Uiso 1 1 calc R . .
C18A C 0.3755(2) 1.0749(7) 0.1852(2) 0.0976(19) Uani 1 1 d . . .
H18D H 0.3734 0.9756 0.1646 0.146 Uiso 1 1 calc R . .
H18E H 0.3341 1.1137 0.1878 0.146 Uiso 1 1 calc R . .
H18F H 0.3965 1.0555 0.2213 0.146 Uiso 1 1 calc R . .
C14B C 1.06097(19) 0.1056(5) 0.13798(17) 0.0566(12) Uani 1 1 d . . .
H14A H 1.0551 0.0091 0.1586 0.085 Uiso 1 1 calc R . .
H14B H 1.0953 0.0901 0.1172 0.085 Uiso 1 1 calc R . .
H14C H 1.0238 0.1278 0.1136 0.085 Uiso 1 1 calc R . .
C6A C 0.58589(15) 1.1397(4) 0.16261(13) 0.0309(8) Uani 1 1 d . . .
C4A C 0.47422(16) 1.1349(5) 0.14868(14) 0.0370(9) Uani 1 1 d . . .
C12B C 1.07469(16) 0.2472(5) 0.17665(15) 0.0422(10) Uani 1 1 d . . .
C15A C 0.5696(2) 0.7948(5) 0.02822(16) 0.0629(13) Uani 1 1 d . . .
H15D H 0.5486 0.8776 0.0055 0.094 Uiso 1 1 calc R . .
H15E H 0.5704 0.6957 0.0077 0.094 Uiso 1 1 calc R . .
H15F H 0.6115 0.8288 0.0402 0.094 Uiso 1 1 calc R . .
C10A C 0.83335(16) 0.8211(5) 0.15603(14) 0.0367(9) Uani 1 1 d . . .
C1A C 0.58973(16) 0.9980(4) 0.13239(14) 0.0333(9) Uani 1 1 d . . .
C16A C 0.41135(16) 1.2020(5) 0.15651(15) 0.0460(11) Uani 1 1 d . . .
C13B C 1.13123(17) 0.2023(5) 0.21580(17) 0.0568(12) Uani 1 1 d . . .
H13A H 1.1389 0.2852 0.2432 0.085 Uiso 1 1 calc R . .
H13B H 1.1667 0.1926 0.1961 0.085 Uiso 1 1 calc R . .
H13C H 1.1240 0.1005 0.2330 0.085 Uiso 1 1 calc R . .
C14A C 0.56702(19) 0.6349(5) 0.11280(17) 0.0602(12) Uani 1 1 d . . .
H14D H 0.6099 0.6635 0.1231 0.090 Uiso 1 1 calc R . .
H14E H 0.5648 0.5345 0.0928 0.090 Uiso 1 1 calc R . .
H14F H 0.5467 0.6225 0.1451 0.090 Uiso 1 1 calc R . .
C6B C 1.04999(15) 0.6052(4) 0.07917(13) 0.0322(9) Uani 1 1 d . . .
C5B C 1.10710(15) 0.6819(4) 0.08952(14) 0.0353(9) Uani 1 1 d . . .
H5B H 1.1142 0.7753 0.0699 0.042 Uiso 1 1 calc R . .
C13A C 0.47077(19) 0.7096(5) 0.0569(2) 0.0716(15) Uani 1 1 d . . .
H13D H 0.4481 0.6888 0.0874 0.107 Uiso 1 1 calc R . .
H13E H 0.4732 0.6115 0.0362 0.107 Uiso 1 1 calc R . .
H13F H 0.4497 0.7919 0.0340 0.107 Uiso 1 1 calc R . .
C19A C 0.3746(2) 1.2372(8) 0.1033(2) 0.114(2) Uani 1 1 d . . .
H19D H 0.3711 1.1403 0.0814 0.171 Uiso 1 1 calc R . .
H19E H 0.3951 1.3202 0.0847 0.171 Uiso 1 1 calc R . .
H19F H 0.3338 1.2739 0.1091 0.171 Uiso 1 1 calc R . .
C1B C 1.03865(15) 0.4622(4) 0.10682(13) 0.0313(9) Uani 1 1 d . . .
C3B C 1.13982(15) 0.4847(4) 0.15353(14) 0.0359(9) Uani 1 1 d . . .
H3B H 1.1711 0.4435 0.1791 0.043 Uiso 1 1 calc R . .
C17B C 1.22027(17) 0.8574(5) 0.10495(17) 0.0563(12) Uani 1 1 d . . .
H17A H 1.2142 0.8225 0.0675 0.084 Uiso 1 1 calc R . .
H17B H 1.2611 0.9035 0.1131 0.084 Uiso 1 1 calc R . .
H17C H 1.1895 0.9376 0.1108 0.084 Uiso 1 1 calc R . .
C12A C 0.53535(17) 0.7666(5) 0.07754(15) 0.0451(10) Uani 1 1 d . . .
C17A C 0.4146(2) 1.3462(7) 0.1922(2) 0.0888(18) Uani 1 1 d . . .
H17D H 0.3732 1.3786 0.1979 0.133 Uiso 1 1 calc R . .
H17E H 0.4346 1.4335 0.1751 0.133 Uiso 1 1 calc R . .
H17F H 0.4381 1.3207 0.2267 0.133 Uiso 1 1 calc R . .
C18B C 1.26839(16) 0.6037(5) 0.13738(18) 0.0591(12) Uani 1 1 d . . .
H18A H 1.2658 0.5113 0.1608 0.089 Uiso 1 1 calc R . .
H18B H 1.3065 0.6614 0.1483 0.089 Uiso 1 1 calc R . .
H18C H 1.2677 0.5677 0.1002 0.089 Uiso 1 1 calc R . .
C8A C 0.74535(15) 1.2727(4) 0.21401(14) 0.0319(9) Uani 1 1 d . . .
H8A H 0.7379 1.2938 0.2518 0.038 Uiso 1 1 calc R . .
C9B C 0.84237(16) 0.6515(5) -0.00489(14) 0.0395(10) Uani 1 1 d . . .
C10B C 0.79685(16) 0.3004(5) 0.04620(14) 0.0388(10) Uani 1 1 d . . .
C7B C 1.00406(17) 0.6816(5) 0.04295(14) 0.0390(9) Uani 1 1 d . . .
H7B H 1.0159 0.7724 0.0242 0.047 Uiso 1 1 calc R . .
C2B C 1.08538(15) 0.4008(4) 0.14544(14) 0.0330(9) Uani 1 1 d . . .
C21B C 0.78693(17) 0.7237(5) -0.03554(17) 0.0573(12) Uani 1 1 d . . .
H21A H 0.7540 0.6447 -0.0401 0.086 Uiso 1 1 calc R . .
H21B H 0.7965 0.7582 -0.0708 0.086 Uiso 1 1 calc R . .
H21C H 0.7738 0.8157 -0.0158 0.086 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
Ni1B S1B 2.1603(13) . ?
Ni1B O1B 1.833(2) . ?
Ni1B N2B 1.847(3) . ?
Ni1B N1B 1.844(3) . ?
Ni1A S1A 2.1753(13) . ?
Ni1A O1A 1.835(2) . ?
Ni1A N2A 1.853(3) . ?
Ni1A N1A 1.852(3) . ?
S1A C10A 1.749(4) . ?
S1B C10B 1.747(4) . ?
O1A C1A 1.322(4) . ?
O1B C1B 1.322(4) . ?
N3B N2B 1.400(4) . ?
N3B C10B 1.312(5) . ?
N3A N2A 1.407(4) . ?
N3A C10A 1.324(4) . ?
N2A C9A 1.293(4) . ?
N1A C7A 1.287(4) . ?
N1A C8A 1.483(4) . ?
N2B C9B 1.299(5) . ?
N1B C8B 1.491(4) . ?
N1B C7B 1.302(4) . ?
N4B H4B 0.8800 . ?
N4B C11B 1.456(5) . ?
N4B C10B 1.357(5) . ?
N4A H4A 0.8800 . ?
N4A C11A 1.451(5) . ?
N4A C10A 1.351(4) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C8A 1.522(5) . ?
C9A C21A 1.494(5) . ?
C9A C8A 1.501(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.419(5) . ?
C5A C4A 1.371(5) . ?
C20B H20A 0.9800 . ?
C20B H20B 0.9800 . ?
C20B H20C 0.9800 . ?
C20B C8B 1.494(5) . ?
C7A H7A 0.9500 . ?
C7A C6A 1.433(5) . ?
C4B C16B 1.542(5) . ?
C4B C5B 1.369(5) . ?
C4B C3B 1.415(5) . ?
C11B H11A 0.9800 . ?
C11B H11B 0.9800 . ?
C11B H11C 0.9800 . ?
C8B H8B 1.0000 . ?
C8B C9B 1.506(5) . ?
C3A H3A 0.9500 . ?
C3A C2A 1.379(5) . ?
C3A C4A 1.413(5) . ?
C2A C1A 1.433(5) . ?
C2A C12A 1.552(5) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C15B C12B 1.540(5) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C16B C19B 1.535(5) . ?
C16B C17B 1.534(5) . ?
C16B C18B 1.534(5) . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A C16A 1.557(6) . ?
C14B H14A 0.9800 . ?
C14B H14B 0.9800 . ?
C14B H14C 0.9800 . ?
C14B C12B 1.542(5) . ?
C6A C1A 1.420(5) . ?
C4A C16A 1.532(5) . ?
C12B C13B 1.539(5) . ?
C12B C2B 1.543(5) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C15A C12A 1.547(6) . ?
C16A C19A 1.507(6) . ?
C16A C17A 1.503(6) . ?
C13B H13A 0.9800 . ?
C13B H13B 0.9800 . ?
C13B H13C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C14A C12A 1.532(5) . ?
C6B C5B 1.411(5) . ?
C6B C1B 1.425(5) . ?
C6B C7B 1.429(5) . ?
C5B H5B 0.9500 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C13A C12A 1.533(5) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C1B C2B 1.424(5) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.386(5) . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18B H18A 0.9800 . ?
C18B H18B 0.9800 . ?
C18B H18C 0.9800 . ?
C8A H8A 1.0000 . ?
C9B C21B 1.493(5) . ?
C7B H7B 0.9500 . ?
C21B H21A 0.9800 . ?
C21B H21B 0.9800 . ?
C21B H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1B Ni1B S1B 91.62(8) . . ?
O1B Ni1B N2B 178.48(12) . . ?
O1B Ni1B N1B 95.88(11) . . ?
N2B Ni1B S1B 87.01(10) . . ?
N1B Ni1B S1B 172.40(9) . . ?
N1B Ni1B N2B 85.48(13) . . ?
O1A Ni1A S1A 92.44(8) . . ?
O1A Ni1A N2A 177.24(11) . . ?
O1A Ni1A N1A 95.84(11) . . ?
N2A Ni1A S1A 87.07(10) . . ?
N1A Ni1A S1A 171.45(9) . . ?
N1A Ni1A N2A 84.75(12) . . ?
C10A S1A Ni1A 94.58(13) . . ?
C10B S1B Ni1B 94.78(14) . . ?
C1A O1A Ni1A 127.6(2) . . ?
C1B O1B Ni1B 128.0(2) . . ?
C10B N3B N2B 109.3(3) . . ?
C10A N3A N2A 109.7(3) . . ?
N3A N2A Ni1A 123.6(2) . . ?
C9A N2A Ni1A 118.1(2) . . ?
C9A N2A N3A 118.2(3) . . ?
C7A N1A Ni1A 125.7(2) . . ?
C7A N1A C8A 120.0(3) . . ?
C8A N1A Ni1A 114.3(2) . . ?
N3B N2B Ni1B 124.3(2) . . ?
C9B N2B Ni1B 117.5(2) . . ?
C9B N2B N3B 118.2(3) . . ?
C8B N1B Ni1B 114.9(2) . . ?
C7B N1B Ni1B 125.7(2) . . ?
C7B N1B C8B 119.4(3) . . ?
C11B N4B H4B 118.2 . . ?
C10B N4B H4B 118.2 . . ?
C10B N4B C11B 123.7(4) . . ?
C11A N4A H4A 118.4 . . ?
C10A N4A H4A 118.4 . . ?
C10A N4A C11A 123.2(3) . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C8A C20A H20D 109.5 . . ?
C8A C20A H20E 109.5 . . ?
C8A C20A H20F 109.5 . . ?
N2A C9A C21A 124.9(3) . . ?
N2A C9A C8A 114.8(3) . . ?
C21A C9A C8A 120.3(3) . . ?
C6A C5A H5A 118.7 . . ?
C4A C5A H5A 118.7 . . ?
C4A C5A C6A 122.5(3) . . ?
H20A C20B H20B 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C8B C20B H20A 109.5 . . ?
C8B C20B H20B 109.5 . . ?
C8B C20B H20C 109.5 . . ?
N1A C7A H7A 117.2 . . ?
N1A C7A C6A 125.5(3) . . ?
C6A C7A H7A 117.2 . . ?
C5B C4B C16B 123.7(3) . . ?
C5B C4B C3B 115.9(3) . . ?
C3B C4B C16B 120.4(3) . . ?
N4B C11B H11A 109.5 . . ?
N4B C11B H11B 109.5 . . ?
N4B C11B H11C 109.5 . . ?
H11A C11B H11B 109.5 . . ?
H11A C11B H11C 109.5 . . ?
H11B C11B H11C 109.5 . . ?
N1B C8B C20B 112.0(3) . . ?
N1B C8B H8B 108.6 . . ?
N1B C8B C9B 106.5(3) . . ?
C20B C8B H8B 108.6 . . ?
C20B C8B C9B 112.5(3) . . ?
C9B C8B H8B 108.6 . . ?
C2A C3A H3A 117.4 . . ?
C2A C3A C4A 125.2(3) . . ?
C4A C3A H3A 117.4 . . ?
C3A C2A C1A 118.0(3) . . ?
C3A C2A C12A 121.5(3) . . ?
C1A C2A C12A 120.5(3) . . ?
N4A C11A H11D 109.5 . . ?
N4A C11A H11E 109.5 . . ?
N4A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C12B C15B H15A 109.5 . . ?
C12B C15B H15B 109.5 . . ?
C12B C15B H15C 109.5 . . ?
C9A C21A H21D 109.5 . . ?
C9A C21A H21E 109.5 . . ?
C9A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19B C16B C4B 108.3(3) . . ?
C17B C16B C4B 111.6(3) . . ?
C17B C16B C19B 108.6(3) . . ?
C18B C16B C4B 111.5(3) . . ?
C18B C16B C19B 109.3(3) . . ?
C18B C16B C17B 107.5(3) . . ?
C16B C19B H19A 109.5 . . ?
C16B C19B H19B 109.5 . . ?
C16B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C16A C18A H18D 109.5 . . ?
C16A C18A H18E 109.5 . . ?
C16A C18A H18F 109.5 . . ?
H14A C14B H14B 109.5 . . ?
H14A C14B H14C 109.5 . . ?
H14B C14B H14C 109.5 . . ?
C12B C14B H14A 109.5 . . ?
C12B C14B H14B 109.5 . . ?
C12B C14B H14C 109.5 . . ?
C5A C6A C7A 117.4(3) . . ?
C5A C6A C1A 120.1(3) . . ?
C1A C6A C7A 122.5(3) . . ?
C5A C4A C3A 115.9(3) . . ?
C5A C4A C16A 123.2(3) . . ?
C3A C4A C16A 120.9(3) . . ?
C15B C12B C14B 108.9(3) . . ?
C15B C12B C2B 110.4(3) . . ?
C14B C12B C2B 110.8(3) . . ?
C13B C12B C15B 107.9(3) . . ?
C13B C12B C14B 107.2(3) . . ?
C13B C12B C2B 111.6(3) . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C15A H15D 109.5 . . ?
C12A C15A H15E 109.5 . . ?
C12A C15A H15F 109.5 . . ?
N3A C10A S1A 124.2(3) . . ?
N3A C10A N4A 117.9(3) . . ?
N4A C10A S1A 117.8(3) . . ?
O1A C1A C2A 119.5(3) . . ?
O1A C1A C6A 122.4(3) . . ?
C6A C1A C2A 118.2(3) . . ?
C4A C16A C18A 109.0(3) . . ?
C19A C16A C18A 107.3(4) . . ?
C19A C16A C4A 110.8(3) . . ?
C17A C16A C18A 105.4(4) . . ?
C17A C16A C4A 113.3(3) . . ?
C17A C16A C19A 110.7(4) . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C12A C14A H14D 109.5 . . ?
C12A C14A H14E 109.5 . . ?
C12A C14A H14F 109.5 . . ?
C5B C6B C1B 120.0(3) . . ?
C5B C6B C7B 117.5(3) . . ?
C1B C6B C7B 122.4(3) . . ?
C4B C5B C6B 122.5(3) . . ?
C4B C5B H5B 118.7 . . ?
C6B C5B H5B 118.7 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
C16A C19A H19D 109.5 . . ?
C16A C19A H19E 109.5 . . ?
C16A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O1B C1B C6B 122.1(3) . . ?
O1B C1B C2B 119.1(3) . . ?
C2B C1B C6B 118.8(3) . . ?
C4B C3B H3B 117.3 . . ?
C2B C3B C4B 125.4(3) . . ?
C2B C3B H3B 117.3 . . ?
C16B C17B H17A 109.5 . . ?
C16B C17B H17B 109.5 . . ?
C16B C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C15A C12A C2A 109.6(3) . . ?
C14A C12A C2A 110.2(3) . . ?
C14A C12A C15A 109.9(3) . . ?
C14A C12A C13A 108.0(4) . . ?
C13A C12A C2A 111.5(3) . . ?
C13A C12A C15A 107.6(3) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16B C18B H18A 109.5 . . ?
C16B C18B H18B 109.5 . . ?
C16B C18B H18C 109.5 . . ?
H18A C18B H18B 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
N1A C8A C20A 111.1(3) . . ?
N1A C8A C9A 107.2(3) . . ?
N1A C8A H8A 108.8 . . ?
C20A C8A H8A 108.8 . . ?
C9A C8A C20A 112.1(3) . . ?
C9A C8A H8A 108.8 . . ?
N2B C9B C8B 115.6(3) . . ?
N2B C9B C21B 124.1(3) . . ?
C21B C9B C8B 120.3(3) . . ?
N3B C10B S1B 124.5(3) . . ?
N3B C10B N4B 118.0(3) . . ?
N4B C10B S1B 117.5(3) . . ?
N1B C7B C6B 125.1(3) . . ?
N1B C7B H7B 117.4 . . ?
C6B C7B H7B 117.4 . . ?
C1B C2B C12B 120.5(3) . . ?
C3B C2B C12B 122.3(3) . . ?
C3B C2B C1B 117.3(3) . . ?
C9B C21B H21A 109.5 . . ?
C9B C21B H21B 109.5 . . ?
C9B C21B H21C 109.5 . . ?
H21A C21B H21B 109.5 . . ?
H21A C21B H21C 109.5 . . ?
H21B C21B H21C 109.5 . . ?


####################################################################### 
# 
# 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_sad2
_database_code_depnum_ccdc_archive 'CCDC 1043952'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-08
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep 28 2011 20:36:17, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H30 N4 Ni S2'
_chemical_formula_sum            'C20 H30 N4 Ni S2'
_chemical_formula_weight         449.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z+1/2'
4 '-x, y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 '-x-1/2, y-1/2, z-1/2'
8 'x, -y-1/2, z'

_cell_length_a                   31.843(4)
_cell_length_b                   6.9564(12)
_cell_length_c                   10.3257(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2287.3(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    200
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.042
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.598507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0733 before and 0.0318 after correction.
The Ratio of minimum to maximum transmission is 0.5985.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16071
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         3.76
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            KappaCCD
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker kappaCCD'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2005
_reflns_number_total             2662
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker Enraf Nonius kappa CCD'
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+1.2099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.721937(13) 0.7500 0.59815(4) 0.03846(17) Uani 1 2 d SDU . .
S2 S 0.65706(3) 0.7500 0.55351(9) 0.0533(3) Uani 1 2 d SU A .
S1B S 0.7403(2) 0.7500 0.3890(8) 0.0392(11) Uani 0.516(10) 2 d SPU A 2
N1 N 0.70957(9) 0.7500 0.7759(3) 0.0363(6) Uani 1 2 d SU A .
N2B N 0.7777(3) 0.7500 0.6385(13) 0.038(2) Uani 0.516(10) 2 d SPDU A 2
N3B N 0.8087(3) 0.7500 0.5476(12) 0.037(2) Uani 0.516(10) 2 d SPDU A 2
N4B N 0.8216(3) 0.7500 0.3303(10) 0.0382(19) Uani 0.516(10) 2 d SPU A 2
H4B H 0.8113 0.7500 0.2512 0.046 Uiso 0.516(10) 2 calc SPR A 2
C1 C 0.63697(10) 0.7500 0.7140(3) 0.0366(7) Uani 1 2 d SU . .
C2 C 0.59370(11) 0.7500 0.7431(3) 0.0416(8) Uani 1 2 d SU A .
C3 C 0.58234(12) 0.7500 0.8723(4) 0.0483(9) Uani 1 2 d SU . .
H3 H 0.5533 0.7500 0.8928 0.058 Uiso 1 2 calc SRD A .
C4 C 0.61092(13) 0.7500 0.9740(3) 0.0517(9) Uani 1 2 d SU A .
C5 C 0.65332(12) 0.7500 0.9436(4) 0.0495(9) Uani 1 2 d SU . .
H5 H 0.6735 0.7500 1.0113 0.059 Uiso 1 2 calc SRD A .
C6 C 0.66656(10) 0.7500 0.8162(3) 0.0353(7) Uani 1 2 d SU A .
C14 C 0.59598(16) 0.7500 1.1161(4) 0.0784(15) Uani 1 2 d SDU . .
C11 C 0.55905(12) 0.7500 0.6368(4) 0.0573(10) Uani 1 2 d SU . .
C12 C 0.51450(13) 0.7500 0.6977(5) 0.0828(16) Uani 1 2 d SU A .
H12A H 0.5093 0.6260 0.7398 0.124 Uiso 0.50 1 calc PR B -1
H12B H 0.4935 0.7708 0.6297 0.124 Uiso 0.50 1 calc PRD B -1
H12C H 0.5125 0.8532 0.7620 0.124 Uiso 0.50 1 calc PR B -1
C13 C 0.56244(10) 0.5678(6) 0.5539(3) 0.0785(11) Uani 1 1 d U A .
H13A H 0.5904 0.5615 0.5145 0.118 Uiso 1 1 calc R . .
H13B H 0.5411 0.5710 0.4857 0.118 Uiso 1 1 calc R . .
H13C H 0.5580 0.4545 0.6086 0.118 Uiso 1 1 calc R . .
C7 C 0.74367(11) 0.7500 0.8489(4) 0.0427(8) Uani 1 2 d SDU . .
C8B C 0.7818(4) 0.7500 0.7624(18) 0.043(3) Uani 0.516(10) 2 d SPU A 2
C18 C 0.74595(14) 0.7500 0.9935(4) 0.0617(11) Uani 1 2 d SU A .
H18A H 0.7754 0.7553 1.0208 0.093 Uiso 1 2 calc SRD C -1
H18B H 0.7330 0.6324 1.0271 0.093 Uiso 0.50 1 calc PR C -1
H18C H 0.7310 0.8623 1.0274 0.093 Uiso 0.50 1 calc PRD C -1
C19B C 0.8257(7) 0.7500 0.822(2) 0.052(4) Uani 0.516(10) 2 d SPU A 2
H19A H 0.8294 0.6338 0.8745 0.078 Uiso 0.26 1 calc P A 2
H19B H 0.8290 0.8639 0.8769 0.078 Uiso 0.26 1 calc P A 2
H19C H 0.8468 0.7523 0.7529 0.078 Uiso 0.52 2 calc SP A 2
C9B C 0.7942(4) 0.7500 0.4284(11) 0.035(2) Uani 0.516(10) 2 d SPU A 2
C10B C 0.8672(2) 0.7500 0.3444(8) 0.046(2) Uani 0.516(10) 2 d SPU A 2
H10A H 0.8789 0.6386 0.2991 0.069 Uiso 0.258(5) 1 calc PR A 2
H10B H 0.8745 0.7432 0.4364 0.069 Uiso 0.516(10) 2 calc SPR A 2
H10C H 0.8787 0.8683 0.3070 0.069 Uiso 0.258(5) 1 calc PR A 2
C10A C 0.8277(3) 0.7500 0.2408(10) 0.054(2) Uani 0.484(10) 2 d SPU A 1
H10D H 0.8132 0.6324 0.2136 0.082 Uiso 0.242(5) 1 calc PR A 1
H10E H 0.8555 0.7553 0.2002 0.082 Uiso 0.484(10) 2 calc SPR A 1
H10F H 0.8112 0.8623 0.2142 0.082 Uiso 0.242(5) 1 calc PR A 1
N3A N 0.8140(4) 0.7500 0.5899(12) 0.045(3) Uani 0.484(10) 2 d SPDU A 1
C9A C 0.8015(5) 0.7500 0.4666(15) 0.039(3) Uani 0.484(10) 2 d SPDU A 1
N4A N 0.8323(3) 0.7500 0.3794(10) 0.050(2) Uani 0.484(10) 2 d SPU A 1
H4A H 0.8582 0.7500 0.4096 0.060 Uiso 0.484(10) 2 calc SPR A 1
N2A N 0.7775(4) 0.7500 0.6655(16) 0.044(3) Uani 0.484(10) 2 d SPDU A 1
S1A S 0.7496(3) 0.7500 0.4131(8) 0.0400(12) Uani 0.484(10) 2 d SPU A 1
C19A C 0.8253(8) 0.7500 0.862(2) 0.058(5) Uani 0.484(10) 2 d SPDU A 1
H19D H 0.8289 0.8741 0.9056 0.087 Uiso 0.242(5) 1 calc PR A 1
H19E H 0.8487 0.7291 0.8019 0.087 Uiso 0.242(5) 1 calc PR A 1
H19F H 0.8249 0.6469 0.9267 0.087 Uiso 0.242(5) 1 calc PRD A 1
C8A C 0.7853(5) 0.7500 0.7895(16) 0.043(3) Uani 0.484(10) 2 d SPDU A 1
C16 C 0.5637(7) 0.892(3) 1.146(2) 0.224(11) Uani 0.50 1 d PDU A -1
H16A H 0.5409 0.8825 1.0829 0.336 Uiso 0.50 1 calc PR A -1
H16B H 0.5759 1.0212 1.1430 0.336 Uiso 0.50 1 calc PR A -1
H16C H 0.5526 0.8677 1.2333 0.336 Uiso 0.50 1 calc PR A -1
C17 C 0.6330(2) 0.766(4) 1.2093(5) 0.114(4) Uani 0.50 1 d PDU A -1
H17A H 0.6453 0.8946 1.2029 0.171 Uiso 0.50 1 calc PR A -1
H17B H 0.6542 0.6694 1.1868 0.171 Uiso 0.50 1 calc PRD A -1
H17C H 0.6232 0.7439 1.2980 0.171 Uiso 1 2 calc SR A -1
C15 C 0.5778(4) 0.543(2) 1.1363(12) 0.105(4) Uani 0.50 1 d PDU A -1
H15A H 0.5705 0.5252 1.2277 0.158 Uiso 0.50 1 calc PR A -1
H15B H 0.5989 0.4478 1.1108 0.158 Uiso 0.50 1 calc PR A -1
H15C H 0.5526 0.5272 1.0829 0.158 Uiso 0.50 1 calc PR A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 S2 2.1166(11) . ?
Ni1 S1B 2.238(8) . ?
Ni1 N1 1.877(3) . ?
Ni1 N2B 1.824(11) . ?
Ni1 N2A 1.900(13) . ?
Ni1 S1A 2.104(9) . ?
S2 C1 1.776(3) . ?
S1B C9B 1.764(13) . ?
N1 C6 1.431(5) . ?
N1 C7 1.322(5) . ?
N2B N3B 1.363(12) . ?
N2B C8B 1.29(2) . ?
N3B C9B 1.314(13) . ?
N4B H4B 0.8800 . ?
N4B C9B 1.336(15) . ?
N4B C10B 1.459(11) . ?
C1 C2 1.410(5) . ?
C1 C6 1.415(5) . ?
C2 C3 1.382(5) . ?
C2 C11 1.556(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 C5 1.386(6) . ?
C4 C14 1.542(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(5) . ?
C14 C16 1.459(13) . ?
C14 C16 1.460(14) 8_575 ?
C14 C17 1.525(8) 8_575 ?
C14 C17 1.525(8) . ?
C14 C15 1.565(12) . ?
C14 C15 1.565(12) 8_575 ?
C11 C12 1.552(6) . ?
C11 C13 1.533(4) 8_575 ?
C11 C13 1.533(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 C8B 1.508(18) . ?
C7 C18 1.495(6) . ?
C7 C8A 1.460(15) . ?
C8B C19B 1.526(17) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C10A N4A 1.438(14) . ?
N3A C9A 1.333(12) . ?
N3A N2A 1.401(13) . ?
C9A N4A 1.331(19) . ?
C9A S1A 1.745(15) . ?
N4A H4A 0.8800 . ?
N2A C8A 1.305(19) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C8A 1.478(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S1B 92.59(17) . . ?
N1 Ni1 S2 90.47(9) . . ?
N1 Ni1 S1B 176.95(18) . . ?
N1 Ni1 N2A 80.6(5) . . ?
N1 Ni1 S1A 167.4(2) . . ?
N2B Ni1 S2 179.4(4) . . ?
N2B Ni1 S1B 88.0(4) . . ?
N2B Ni1 N1 88.9(4) . . ?
N2B Ni1 N2A 8.3(8) . . ?
N2B Ni1 S1A 78.5(4) . . ?
N2A Ni1 S2 171.1(5) . . ?
N2A Ni1 S1B 96.3(5) . . ?
N2A Ni1 S1A 86.7(5) . . ?
S1A Ni1 S2 102.1(2) . . ?
S1A Ni1 S1B 9.6(3) . . ?
C1 S2 Ni1 98.54(11) . . ?
C9B S1B Ni1 91.8(4) . . ?
C6 N1 Ni1 119.0(2) . . ?
C7 N1 Ni1 112.6(3) . . ?
C7 N1 C6 128.4(3) . . ?
N3B N2B Ni1 123.3(9) . . ?
C8B N2B Ni1 109.1(9) . . ?
C8B N2B N3B 127.7(12) . . ?
C9B N3B N2B 112.9(10) . . ?
C9B N4B H4B 117.5 . . ?
C9B N4B C10B 125.0(9) . . ?
C10B N4B H4B 117.5 . . ?
C2 C1 S2 123.4(2) . . ?
C2 C1 C6 119.4(3) . . ?
C6 C1 S2 117.1(3) . . ?
C1 C2 C11 122.8(3) . . ?
C3 C2 C1 117.5(3) . . ?
C3 C2 C11 119.7(3) . . ?
C2 C3 H3 118.0 . . ?
C2 C3 C4 123.9(4) . . ?
C4 C3 H3 118.0 . . ?
C3 C4 C14 121.1(4) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C14 121.0(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 N1 114.9(3) . . ?
C5 C6 N1 124.6(3) . . ?
C5 C6 C1 120.5(3) . . ?
C4 C14 C15 103.9(5) . 8_575 ?
C4 C14 C15 103.9(5) . . ?
C16 C14 C4 114.9(9) 8_575 . ?
C16 C14 C4 114.9(9) . . ?
C16 C14 C16 85(2) . 8_575 ?
C16 C14 C17 117.3(13) 8_575 . ?
C16 C14 C17 111.1(13) . . ?
C16 C14 C17 111.1(13) 8_575 8_575 ?
C16 C14 C17 117.3(13) . 8_575 ?
C16 C14 C15 24.3(13) 8_575 . ?
C16 C14 C15 109.5(10) . . ?
C16 C14 C15 109.4(10) 8_575 8_575 ?
C16 C14 C15 24.3(13) . 8_575 ?
C17 C14 C4 111.2(4) . . ?
C17 C14 C4 111.2(4) 8_575 . ?
C17 C14 C17 8.3(19) 8_575 . ?
C17 C14 C15 97.8(11) 8_575 . ?
C17 C14 C15 105.6(10) . . ?
C17 C14 C15 105.6(10) 8_575 8_575 ?
C17 C14 C15 97.8(11) . 8_575 ?
C15 C14 C15 133.7(11) . 8_575 ?
C12 C11 C2 111.2(3) . . ?
C13 C11 C2 110.1(2) . . ?
C13 C11 C2 110.1(2) 8_575 . ?
C13 C11 C12 106.9(2) . . ?
C13 C11 C12 106.9(2) 8_575 . ?
C13 C11 C13 111.5(4) 8_575 . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C7 C8B 108.9(7) . . ?
N1 C7 C18 127.5(4) . . ?
N1 C7 C8A 120.4(7) . . ?
C18 C7 C8B 123.6(7) . . ?
C8A C7 C8B 11.5(11) . . ?
C8A C7 C18 112.0(7) . . ?
N2B C8B C7 120.5(11) . . ?
N2B C8B C19B 119.7(15) . . ?
C7 C8B C19B 119.9(15) . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
C8B C19B H19A 109.5 . . ?
C8B C19B H19B 109.5 . . ?
C8B C19B H19C 109.5 . . ?
H19A C19B H19B 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
N3B C9B S1B 123.9(10) . . ?
N3B C9B N4B 118.7(11) . . ?
N4B C9B S1B 117.4(9) . . ?
N4B C10B H10A 109.5 . . ?
N4B C10B H10B 109.5 . . ?
N4B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N4A C10A H10D 109.5 . . ?
N4A C10A H10E 109.5 . . ?
N4A C10A H10F 109.5 . . ?
C9A N3A N2A 106.6(13) . . ?
N3A C9A S1A 125.8(13) . . ?
N4A C9A N3A 115.3(13) . . ?
N4A C9A S1A 118.9(11) . . ?
C10A N4A H4A 116.6 . . ?
C9A N4A C10A 126.7(11) . . ?
C9A N4A H4A 116.6 . . ?
N3A N2A Ni1 124.7(11) . . ?
C8A N2A Ni1 122.5(11) . . ?
C8A N2A N3A 112.9(12) . . ?
C9A S1A Ni1 96.3(6) . . ?
C7 C8A C19A 124.7(16) . . ?
N2A C8A C7 103.8(12) . . ?
N2A C8A C19A 131.5(15) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

