# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_12sb062_0m_sq_d_sq_d_sq_d
############################################################### 
#      *******iacs chemical crystallography group*******
# this structure was solved by raju mondal 
#           on 19/12/2012 
#############################################################     
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H52 N20 Ni4 O16 S4'
_chemical_formula_weight         1816.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.030(9)
_cell_length_b                   13.687(10)
_cell_length_c                   15.078(10)
_cell_angle_alpha                91.61(2)
_cell_angle_beta                 107.895(19)
_cell_angle_gamma                102.39(2)
_cell_volume                     2487(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4391
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.10

_exptl_crystal_description       Needle
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.778868
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0941 before correction'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 8
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22916
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.49
_reflns_number_total             8967
_reflns_number_gt                5669
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX-2'
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
 One of the coordinating DMSO molecules show disorder with 66% and 34% site 
 occupencies for major and minor components,repectively. The minor component 
 was refined isotropically.  Three C-S bonds of the disordered DMSO molecule
 were restrined.

 A 'SQUEEZE' function has been used to eliminate a volume of 820 angstroms^3 
 containing several highly disordered solvent molecules.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.031 -0.027 0.496 820 264 ' '
_platon_squeeze_details          ?



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8967
_refine_ls_number_parameters     536
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0821
_refine_ls_wR_factor_ref         0.2675
_refine_ls_wR_factor_gt          0.2171
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.26159(5) 0.92317(5) 0.92659(6) 0.0374(3) Uani 1 1 d . . .
Ni2 Ni -0.54640(5) 0.75697(5) 0.74114(6) 0.0386(3) Uani 1 1 d . A .
N3 N -0.4574(4) 0.7338(3) 0.8588(3) 0.0383(12) Uani 1 1 d . . .
N2 N -0.3603(4) 0.7856(3) 0.9209(4) 0.0378(12) Uani 1 1 d . A .
N2A N -0.3615(4) 0.9409(3) 0.8014(3) 0.0356(12) Uani 1 1 d . A .
N3A N -0.4521(4) 0.8810(4) 0.7364(4) 0.0406(13) Uani 1 1 d . . .
N10 N -0.6416(4) 0.6355(3) 0.7607(4) 0.0367(12) Uani 1 1 d . . .
N5 N -0.7480(4) 0.5775(3) 0.7015(4) 0.0395(13) Uani 1 1 d . A .
N4A N -0.6263(4) 0.7867(4) 0.6184(3) 0.0443(14) Uani 1 1 d . . .
O1S O -0.3572(3) 0.9855(3) 0.9963(3) 0.0424(10) Uani 1 1 d D A .
N5A N -0.7306(4) 0.7318(4) 0.5580(4) 0.0481(15) Uani 1 1 d . A .
N1 N -0.1779(4) 0.8733(3) 1.0556(4) 0.0377(12) Uani 1 1 d . A .
O3 O -0.8255(4) 0.6384(3) 0.8036(4) 0.0544(13) Uani 1 1 d . A .
O3A O -0.8108(4) 0.8047(3) 0.6507(4) 0.0641(15) Uani 1 1 d . A .
C13 C -0.9436(4) 0.5060(4) 0.6847(5) 0.0391(15) Uani 1 1 d . A .
C22 C -0.9526(5) 0.4424(4) 0.6073(4) 0.0354(14) Uani 1 1 d . . .
C6 C -0.3353(4) 0.7350(4) 0.9964(4) 0.0340(14) Uani 1 1 d . . .
C23 C -0.7485(5) 0.5083(5) 0.6328(5) 0.0460(17) Uani 1 1 d . . .
O1 O -0.6489(4) 0.5038(3) 0.8549(3) 0.0526(13) Uani 1 1 d . . .
C9 C -0.6008(5) 0.5875(4) 0.8362(5) 0.0406(15) Uani 1 1 d . A .
C21 C -0.8582(4) 0.4400(4) 0.5780(4) 0.0348(14) Uani 1 1 d . A .
C9K C -0.8369(5) 0.5793(4) 0.7368(5) 0.0416(16) Uani 1 1 d . . .
C18 C -1.0665(5) 0.3162(4) 0.4757(5) 0.0445(17) Uani 1 1 d . . .
C17 C -1.0577(4) 0.3781(4) 0.5566(5) 0.0412(16) Uani 1 1 d . . .
O2A O -0.6537(4) 0.6885(4) 0.4491(4) 0.0727(17) Uani 1 1 d . A .
C5 C -0.2318(5) 0.7824(4) 1.0738(4) 0.0371(14) Uani 1 1 d . A .
C12A C -0.8224(5) 0.7463(5) 0.5843(5) 0.052(2) Uani 1 1 d . . .
N1A N -0.1857(4) 1.0746(4) 0.9068(4) 0.0456(14) Uani 1 1 d . A .
O2 O -0.6637(4) 0.5034(4) 0.6159(4) 0.0635(14) Uani 1 1 d . A .
C6A C -0.3374(5) 1.0307(5) 0.7631(5) 0.054(2) Uani 1 1 d . . .
O1A O -0.6377(4) 0.9127(4) 0.5185(3) 0.0769(19) Uani 1 1 d . . .
C11A C -0.7369(5) 0.6828(5) 0.4740(5) 0.0465(17) Uani 1 1 d . . .
C16 C -1.1509(5) 0.3802(4) 0.5859(5) 0.0432(17) Uani 1 1 d . . .
C15 C -1.1403(5) 0.4376(5) 0.6635(5) 0.054(2) Uani 1 1 d . A .
H15A H -1.2020 0.4348 0.6829 0.064 Uiso 1 1 calc R . .
C7 C -0.4185(5) 0.6460(4) 0.9832(4) 0.0435(17) Uani 1 1 d . A .
H7A H -0.4228 0.5965 1.0239 0.052 Uiso 1 1 calc R . .
C8 C -0.4926(5) 0.6495(4) 0.8952(5) 0.0403(15) Uani 1 1 d . A .
C20 C -0.8695(6) 0.3779(5) 0.5030(5) 0.0546(19) Uani 1 1 d . . .
H20A H -0.8072 0.3765 0.4857 0.065 Uiso 1 1 calc R A .
C9A C -0.5917(6) 0.8770(5) 0.5916(5) 0.057(2) Uani 1 1 d . A .
C5A C -0.2403(5) 1.1050(4) 0.8224(5) 0.0474(18) Uani 1 1 d . A .
C1 C -0.0811(5) 0.9197(5) 1.1228(5) 0.056(2) Uani 1 1 d . . .
H1A H -0.0422 0.9815 1.1128 0.068 Uiso 1 1 calc R A .
C1A C -0.1002(5) 1.1433(5) 0.9663(5) 0.0516(19) Uani 1 1 d . . .
H1AA H -0.0615 1.1234 1.0229 0.062 Uiso 1 1 calc R A .
C7A C -0.4134(5) 1.0277(5) 0.6752(5) 0.056(2) Uani 1 1 d . A .
H7AA H -0.4158 1.0776 0.6344 0.068 Uiso 1 1 calc R . .
C8A C -0.4863(5) 0.9324(5) 0.6613(5) 0.0533(19) Uani 1 1 d . A .
C19 C -0.9737(5) 0.3141(5) 0.4492(5) 0.0484(17) Uani 1 1 d . A .
H19A H -0.9794 0.2721 0.3976 0.058 Uiso 1 1 calc R . .
C14 C -1.0351(5) 0.5037(5) 0.7175(5) 0.0504(18) Uani 1 1 d . . .
H14A H -1.0278 0.5429 0.7714 0.061 Uiso 1 1 calc R A .
C4A C -0.2094(5) 1.2028(5) 0.7998(5) 0.0543(19) Uani 1 1 d . . .
H4AA H -0.2478 1.2219 0.7426 0.065 Uiso 1 1 calc R A .
C4 C -0.1907(6) 0.7369(5) 1.1546(5) 0.062(2) Uani 1 1 d . . .
H4A H -0.2291 0.6740 1.1627 0.074 Uiso 1 1 calc R A .
C1S C -0.3636(7) 1.0227(7) 1.1648(6) 0.079(3) Uani 1 1 d D A .
H1SD H -0.3429 0.9622 1.1865 0.118 Uiso 1 1 calc R . .
H1SE H -0.4429 1.0097 1.1382 0.118 Uiso 1 1 calc R . .
H1SF H -0.3385 1.0740 1.2165 0.118 Uiso 1 1 calc R . .
C3A C -0.1210(6) 1.2713(5) 0.8630(6) 0.084(3) Uani 1 1 d . A .
H3AA H -0.0989 1.3364 0.8483 0.100 Uiso 1 1 calc R . .
C2 C -0.0376(6) 0.8785(5) 1.2065(5) 0.069(3) Uani 1 1 d . A .
H2A H 0.0281 0.9127 1.2515 0.083 Uiso 1 1 calc R . .
C3 C -0.0958(6) 0.7838(5) 1.2207(5) 0.073(3) Uani 1 1 d . A .
H3A H -0.0688 0.7542 1.2752 0.087 Uiso 1 1 calc R . .
C2A C -0.0664(6) 1.2418(5) 0.9482(6) 0.069(2) Uani 1 1 d . A .
H2AA H -0.0083 1.2870 0.9924 0.082 Uiso 1 1 calc R . .
S1 S -0.30168(13) 1.06361(12) 1.07822(13) 0.0516(5) Uani 1 1 d D . .
C2S C -0.3614(7) 1.1676(5) 1.0450(8) 0.087(3) Uani 1 1 d D A .
H2SA H -0.3307 1.2012 1.0007 0.131 Uiso 1 1 calc R . .
H2SB H -0.3456 1.2135 1.0994 0.131 Uiso 1 1 calc R . .
H2SC H -0.4403 1.1441 1.0169 0.131 Uiso 1 1 calc R . .
O1SA O -0.1467(7) 0.8785(6) 0.8658(6) 0.040(2) Uiso 0.66 1 d PD A 1
S1SA S -0.1925(2) 0.8064(3) 0.7810(2) 0.0652(9) Uani 0.66 1 d PD A 1
C2SA C -0.1653(14) 0.8762(10) 0.6899(8) 0.086(4) Uani 0.66 1 d PD A 1
H2SD H -0.2147 0.9205 0.6732 0.129 Uiso 0.66 1 calc PR A 1
H2SE H -0.1765 0.8308 0.6362 0.129 Uiso 0.66 1 calc PR A 1
H2SF H -0.0900 0.9150 0.7110 0.129 Uiso 0.66 1 calc PR A 1
C1SA C -0.0907(12) 0.7367(12) 0.7869(10) 0.095(5) Uani 0.66 1 d PD A 1
H1SA H -0.0910 0.6908 0.8339 0.142 Uiso 0.66 1 calc PR A 1
H1SB H -0.0189 0.7820 0.8028 0.142 Uiso 0.66 1 calc PR A 1
H1SC H -0.1073 0.6997 0.7272 0.142 Uiso 0.66 1 calc PR A 1
O1SB O -0.1472(13) 0.8600(12) 0.8848(11) 0.040(5) Uiso 0.34 1 d PD A 2
S1SB S -0.161(2) 0.838(2) 0.7854(17) 0.292(15) Uiso 0.34 1 d PD A 2
C1SB C -0.266(3) 0.729(2) 0.739(2) 0.106(10) Uiso 0.34 1 d PD A 2
H1SG H -0.3358 0.7406 0.7391 0.159 Uiso 0.34 1 calc PR A 2
H1SH H -0.2494 0.6752 0.7762 0.159 Uiso 0.34 1 calc PR A 2
H1SI H -0.2695 0.7111 0.6757 0.159 Uiso 0.34 1 calc PR A 2
C2SB C -0.046(3) 0.804(3) 0.767(3) 0.111(11) Uiso 0.34 1 d PD A 2
H2SG H 0.0155 0.8620 0.7825 0.167 Uiso 0.34 1 calc PR A 2
H2SH H -0.0644 0.7802 0.7020 0.167 Uiso 0.34 1 calc PR A 2
H2SI H -0.0261 0.7523 0.8052 0.167 Uiso 0.34 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2A 1.991(5) . ?
Ni1 N2 2.023(4) . ?
Ni1 O1SB 2.114(16) . ?
Ni1 N1 2.128(5) . ?
Ni1 O1S 2.144(4) . ?
Ni1 O1SA 2.158(9) . ?
Ni1 N1A 2.168(5) . ?
Ni2 N3 1.876(5) . ?
Ni2 N3A 1.887(5) . ?
Ni2 N4A 1.927(5) . ?
Ni2 N10 1.939(4) . ?
N3 C8 1.345(7) . ?
N3 N2 1.352(6) . ?
N2 C6 1.340(7) . ?
N2A N3A 1.362(6) . ?
N2A C6A 1.390(7) . ?
N3A C8A 1.359(8) . ?
N10 C9 1.354(8) . ?
N10 N5 1.441(6) . ?
N5 C23 1.382(9) . ?
N5 C9K 1.419(8) . ?
N4A C9A 1.341(8) . ?
N4A N5A 1.415(6) . ?
O1S S1 1.495(3) . ?
N5A C11A 1.388(9) . ?
N5A C12A 1.419(10) . ?
N1 C1 1.362(8) . ?
N1 C5 1.371(7) . ?
O3 C9K 1.226(8) . ?
O3A C12A 1.215(9) . ?
C13 C22 1.396(9) . ?
C13 C14 1.419(9) . ?
C13 C9K 1.498(8) . ?
C22 C17 1.427(7) . ?
C22 C21 1.435(8) . ?
C6 C7 1.410(7) . ?
C6 C5 1.489(7) . ?
C23 O2 1.223(8) . ?
C23 C21 1.502(7) . ?
O1 C9 1.266(6) . ?
C9 C8 1.473(8) . ?
C21 C20 1.346(9) . ?
C18 C19 1.390(10) . ?
C18 C17 1.428(10) . ?
C18 C12A 1.505(8) 2_366 ?
C17 C16 1.419(9) . ?
O2A C11A 1.240(9) . ?
C5 C4 1.393(8) . ?
C12A C18 1.505(8) 2_366 ?
N1A C1A 1.349(8) . ?
N1A C5A 1.377(8) . ?
C6A C7A 1.383(9) . ?
C6A C5A 1.462(8) . ?
O1A C9A 1.249(8) . ?
C11A C16 1.516(8) 2_366 ?
C16 C15 1.344(10) . ?
C16 C11A 1.516(8) 2_366 ?
C15 C14 1.450(8) . ?
C15 H15A 0.9300 . ?
C7 C8 1.390(8) . ?
C7 H7A 0.9300 . ?
C20 C19 1.428(8) . ?
C20 H20A 0.9300 . ?
C9A C8A 1.479(9) . ?
C5A C4A 1.396(8) . ?
C1 C2 1.404(10) . ?
C1 H1A 0.9300 . ?
C1A C2A 1.389(9) . ?
C1A H1AA 0.9300 . ?
C7A C8A 1.406(8) . ?
C7A H7AA 0.9300 . ?
C19 H19A 0.9300 . ?
C14 H14A 0.9300 . ?
C4A C3A 1.388(10) . ?
C4A H4AA 0.9300 . ?
C4 C3 1.341(9) . ?
C4 H4A 0.9300 . ?
C1S S1 1.779(8) . ?
C1S H1SD 0.9600 . ?
C1S H1SE 0.9600 . ?
C1S H1SF 0.9600 . ?
C3A C2A 1.382(10) . ?
C3A H3AA 0.9300 . ?
C2 C3 1.413(9) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C2A H2AA 0.9300 . ?
S1 C2S 1.777(8) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
O1SA S1SA 1.474(8) . ?
S1SA C1SA 1.775(7) . ?
S1SA C2SA 1.775(7) . ?
C2SA H2SD 0.9600 . ?
C2SA H2SE 0.9600 . ?
C2SA H2SF 0.9600 . ?
C1SA H1SA 0.9600 . ?
C1SA H1SB 0.9600 . ?
C1SA H1SC 0.9600 . ?
O1SB S1SB 1.465(18) . ?
S1SB C1SB 1.749(19) . ?
S1SB C2SB 1.765(8) . ?
C1SB H1SG 0.9600 . ?
C1SB H1SH 0.9600 . ?
C1SB H1SI 0.9600 . ?
C2SB H2SG 0.9600 . ?
C2SB H2SH 0.9600 . ?
C2SB H2SI 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A Ni1 N2 89.39(19) . . ?
N2A Ni1 O1SB 99.7(5) . . ?
N2 Ni1 O1SB 91.6(5) . . ?
N2A Ni1 N1 167.77(17) . . ?
N2 Ni1 N1 78.40(18) . . ?
O1SB Ni1 N1 80.2(5) . . ?
N2A Ni1 O1S 91.56(19) . . ?
N2 Ni1 O1S 88.97(18) . . ?
O1SB Ni1 O1S 168.8(4) . . ?
N1 Ni1 O1S 88.89(18) . . ?
N2A Ni1 O1SA 91.8(3) . . ?
N2 Ni1 O1SA 98.3(3) . . ?
O1SB Ni1 O1SA 10.4(5) . . ?
N1 Ni1 O1SA 89.3(3) . . ?
O1S Ni1 O1SA 172.0(2) . . ?
N2A Ni1 N1A 78.34(18) . . ?
N2 Ni1 N1A 167.43(19) . . ?
O1SB Ni1 N1A 93.1(5) . . ?
N1 Ni1 N1A 113.89(18) . . ?
O1S Ni1 N1A 88.67(19) . . ?
O1SA Ni1 N1A 84.9(3) . . ?
N3 Ni2 N3A 95.0(2) . . ?
N3 Ni2 N4A 175.1(2) . . ?
N3A Ni2 N4A 80.8(2) . . ?
N3 Ni2 N10 80.57(19) . . ?
N3A Ni2 N10 173.3(2) . . ?
N4A Ni2 N10 103.83(19) . . ?
C8 N3 N2 108.1(5) . . ?
C8 N3 Ni2 117.9(4) . . ?
N2 N3 Ni2 134.0(4) . . ?
C6 N2 N3 108.9(4) . . ?
C6 N2 Ni1 117.3(4) . . ?
N3 N2 Ni1 133.4(4) . . ?
N3A N2A C6A 106.5(4) . . ?
N3A N2A Ni1 134.7(3) . . ?
C6A N2A Ni1 118.7(4) . . ?
C8A N3A N2A 109.2(4) . . ?
C8A N3A Ni2 117.3(4) . . ?
N2A N3A Ni2 132.5(4) . . ?
C9 N10 N5 111.0(4) . . ?
C9 N10 Ni2 117.9(3) . . ?
N5 N10 Ni2 130.7(4) . . ?
C23 N5 C9K 126.1(5) . . ?
C23 N5 N10 117.2(5) . . ?
C9K N5 N10 114.3(5) . . ?
C9A N4A N5A 113.6(5) . . ?
C9A N4A Ni2 118.0(4) . . ?
N5A N4A Ni2 127.3(3) . . ?
S1 O1S Ni1 120.8(2) . . ?
C11A N5A N4A 119.4(5) . . ?
C11A N5A C12A 125.5(5) . . ?
N4A N5A C12A 114.3(6) . . ?
C1 N1 C5 116.1(5) . . ?
C1 N1 Ni1 129.4(4) . . ?
C5 N1 Ni1 114.5(4) . . ?
C22 C13 C14 121.4(5) . . ?
C22 C13 C9K 121.4(6) . . ?
C14 C13 C9K 117.2(6) . . ?
C13 C22 C17 119.2(6) . . ?
C13 C22 C21 121.3(5) . . ?
C17 C22 C21 119.4(6) . . ?
N2 C6 C7 109.2(5) . . ?
N2 C6 C5 116.5(5) . . ?
C7 C6 C5 134.3(5) . . ?
O2 C23 N5 121.7(5) . . ?
O2 C23 C21 120.9(7) . . ?
N5 C23 C21 117.3(6) . . ?
O1 C9 N10 125.6(5) . . ?
O1 C9 C8 125.1(5) . . ?
N10 C9 C8 109.3(4) . . ?
C20 C21 C22 119.9(5) . . ?
C20 C21 C23 121.8(6) . . ?
C22 C21 C23 118.3(6) . . ?
O3 C9K N5 121.4(5) . . ?
O3 C9K C13 123.9(6) . . ?
N5 C9K C13 114.7(6) . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 C12A 118.7(7) . 2_366 ?
C17 C18 C12A 120.3(6) . 2_366 ?
C16 C17 C22 119.4(6) . . ?
C16 C17 C18 122.0(5) . . ?
C22 C17 C18 118.6(6) . . ?
N1 C5 C4 123.3(5) . . ?
N1 C5 C6 113.1(5) . . ?
C4 C5 C6 123.6(5) . . ?
O3A C12A N5A 121.8(6) . . ?
O3A C12A C18 123.1(7) . 2_366 ?
N5A C12A C18 115.1(7) . 2_366 ?
C1A N1A C5A 117.0(5) . . ?
C1A N1A Ni1 129.8(4) . . ?
C5A N1A Ni1 113.0(3) . . ?
C7A C6A N2A 110.3(5) . . ?
C7A C6A C5A 134.9(5) . . ?
N2A C6A C5A 114.7(5) . . ?
O2A C11A N5A 121.5(5) . . ?
O2A C11A C16 120.8(7) . 2_366 ?
N5A C11A C16 117.7(6) . 2_366 ?
C15 C16 C17 121.0(6) . . ?
C15 C16 C11A 121.1(6) . 2_366 ?
C17 C16 C11A 118.0(6) . 2_366 ?
C16 C15 C14 121.6(7) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C8 C7 C6 103.7(5) . . ?
C8 C7 H7A 128.2 . . ?
C6 C7 H7A 128.2 . . ?
N3 C8 C7 110.1(5) . . ?
N3 C8 C9 113.9(5) . . ?
C7 C8 C9 135.9(5) . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
O1A C9A N4A 127.2(6) . . ?
O1A C9A C8A 122.4(5) . . ?
N4A C9A C8A 110.4(5) . . ?
N1A C5A C4A 121.6(5) . . ?
N1A C5A C6A 115.2(5) . . ?
C4A C5A C6A 122.9(6) . . ?
N1 C1 C2 122.9(6) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
N1A C1A C2A 124.0(6) . . ?
N1A C1A H1AA 118.0 . . ?
C2A C1A H1AA 118.0 . . ?
C6A C7A C8A 104.5(5) . . ?
C6A C7A H7AA 127.8 . . ?
C8A C7A H7AA 127.8 . . ?
N3A C8A C7A 109.4(6) . . ?
N3A C8A C9A 112.8(5) . . ?
C7A C8A C9A 137.6(6) . . ?
C18 C19 C20 118.6(7) . . ?
C18 C19 H19A 120.7 . . ?
C20 C19 H19A 120.7 . . ?
C13 C14 C15 117.2(7) . . ?
C13 C14 H14A 121.4 . . ?
C15 C14 H14A 121.4 . . ?
C3A C4A C5A 119.6(6) . . ?
C3A C4A H4AA 120.2 . . ?
C5A C4A H4AA 120.2 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
S1 C1S H1SD 109.5 . . ?
S1 C1S H1SE 109.5 . . ?
H1SD C1S H1SE 109.5 . . ?
S1 C1S H1SF 109.5 . . ?
H1SD C1S H1SF 109.5 . . ?
H1SE C1S H1SF 109.5 . . ?
C2A C3A C4A 119.2(6) . . ?
C2A C3A H3AA 120.4 . . ?
C4A C3A H3AA 120.4 . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3A C2A C1A 118.5(6) . . ?
C3A C2A H2AA 120.8 . . ?
C1A C2A H2AA 120.8 . . ?
O1S S1 C2S 104.6(4) . . ?
O1S S1 C1S 105.2(3) . . ?
C2S S1 C1S 99.9(5) . . ?
S1 C2S H2SA 109.5 . . ?
S1 C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
S1 C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
S1SA O1SA Ni1 118.0(5) . . ?
O1SA S1SA C1SA 105.5(6) . . ?
O1SA S1SA C2SA 105.1(6) . . ?
C1SA S1SA C2SA 94.6(8) . . ?
S1SA C2SA H2SD 109.5 . . ?
S1SA C2SA H2SE 109.5 . . ?
H2SD C2SA H2SE 109.5 . . ?
S1SA C2SA H2SF 109.5 . . ?
H2SD C2SA H2SF 109.5 . . ?
H2SE C2SA H2SF 109.5 . . ?
S1SA C1SA H1SA 109.5 . . ?
S1SA C1SA H1SB 109.5 . . ?
H1SA C1SA H1SB 109.5 . . ?
S1SA C1SA H1SC 109.5 . . ?
H1SA C1SA H1SC 109.5 . . ?
H1SB C1SA H1SC 109.5 . . ?
S1SB O1SB Ni1 121.0(15) . . ?
O1SB S1SB C1SB 110(2) . . ?
O1SB S1SB C2SB 113(2) . . ?
C1SB S1SB C2SB 102(2) . . ?
S1SB C1SB H1SG 109.5 . . ?
S1SB C1SB H1SH 109.5 . . ?
H1SG C1SB H1SH 109.5 . . ?
S1SB C1SB H1SI 109.5 . . ?
H1SG C1SB H1SI 109.5 . . ?
H1SH C1SB H1SI 109.5 . . ?
S1SB C2SB H2SG 109.5 . . ?
S1SB C2SB H2SH 109.5 . . ?
H2SG C2SB H2SH 109.5 . . ?
S1SB C2SB H2SI 109.5 . . ?
H2SG C2SB H2SI 109.5 . . ?
H2SH C2SB H2SI 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 971437'
