# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2011src0164
_database_code_depnum_ccdc_archive 'CCDC 1861791'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-11-15 downloaded from the CCDC.
;
_audit_creation_date             2012-11-06
_audit_creation_method           
;
  Olex2 1.2
  (compiled Oct 26 2012 17:09:49, GUI svn.r4371)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;

# start Validation Reply Form
_vrf_PLAT412_2011src0164         
;
PROBLEM: Short Intra XH3 .. XHn     H13B     ..H16G             1.50 Ang.  
RESPONSE: clashing atoms are Me H  atoms on NEt4 anions. These are placed 
as part of rigid rotors (HFIX137) however replacing this with an HFIX 33
placement still results in clashes and possibly results from some 
disorder and alternative positions for the Me groups which has not been
modelled.
;

_vrf_PLAT201_2011src0164         
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: S atoms have been partially oxidised and the oxygen atoms
were refined with isotropic adps in addition to hexyl chain atoms
which were modelled over two partially occupied sites.
;

# end Validation Reply Form

_chemical_formula_moiety         'C52 H68 Ni1 O2.76 S10, 2(C8 H20 N)'
_chemical_formula_sum            'C68 H108 N2 Ni O2.70 S10'
_chemical_formula_weight         1376.07
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   12.2157(13)
_cell_length_b                   14.6041(13)
_cell_length_c                   21.186(2)
_cell_angle_alpha                76.076(6)
_cell_angle_beta                 76.307(4)
_cell_angle_gamma                89.934(7)
_cell_volume                     3558.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    104609
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1479
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_av_unetI/netI     0.2726
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.94
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4924
_reflns_number_total             11833
_reflns_threshold_expression     >2σ(I)
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_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         0.939
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         11833
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.3281
_refine_ls_R_factor_gt           0.1625
_refine_ls_restrained_S_all      1.081
_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)+(0.0000P)²+88.5304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2712
_refine_ls_wR_factor_ref         0.3599
_refine_special_details          
;
The asymmetric unit contains 2 half Ni complexes with the Ni lying on an 
inversion centre  and two tetraethylammonium cations. Coordinated S atoms 
are partially oxidised and have 2 oxygen sites modelled for each S which 
are refined with a common occupancy for each pair; for Ni(1) 0.19(3) and
 0.50(2), for Ni(2) 0.24(2) and 0.42(2). For the Ni(1) molecule one terminal
 methyl group of the alkyl chain was modelled as disordered over 2 sites
 with occupancies 0.67(4)/0.33(4). For the Ni(2) molecule the whole alkyl
 chain was modelled over two sites with occupancies 0.69(2)/).31(2); a 
common Uiso was used for minor component. Distance restraints were applied
 and partially occupied atoms were refined with isotropic adps, as were
 the carbon atoms of the N2N tetraethylammonium.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H7NA,H7NB} of C7N, {H5NA,H5NB} of C5N, {H3NA,H3NB} of C3N, {H24A,H24B} of
  C24A, {H25A,H25B} of C25A, {H9NA,H9NB} of C9N, {H11A,H11B} of C11N, {H13A,
  H13B} of C13N, {H15G,H15H} of C15N, {H1NA,H1NB} of C1N, {H23A,H23B} of C23A,
  {H15E,H15F} of C15, H7 of C7, {H17E,H17F} of C17, H12 of C12, {H16E,H16F} of
  C16, {H18E,H18F} of C18, {H19E,H19F} of C19, {H22A,H22B} of C22A, {H21A,H21B}
  of C21A, {H19C,H19D} of C19C, {H19A,H19B} of C19A, {H18C,H18D} of C18C, {H18A,
  H18B} of C18A, {H17C,H17D} of C17C, {H17A,H17B} of C17A, {H16C,H16D} of C16C,
  {H16A,H16B} of C16A, {H15C,H15D} of C15C, {H15A,H15B} of C15A, H12A of C12A,
  H7A of C7A, {H25C,H25D,H25E,H25F} of C25, {H24C,H24D} of C24, {H23C,H23D} of
  C23, {H22C,H22D} of C22, {H21C,H21D} of C21
 At 1.5 times of:
  {H8NA,H8NB,H8NC} of C8N, {H6NA,H6NB,H6NC} of C6N, {H4NA,H4NB,H4NC} of C4N,
  {H2NA,H2NB,H2NC} of C2N, {H26A,H26B,H26C} of C26A, {H10A,H10B,H10C} of C10N,
  {H12B,H12C,H12D} of C12N, {H14G,H14H,H14I} of C14N, {H16G,H16H,H16I} of C16N,
  {H14D,H14E,H14F} of C14, {H9A,H9B,H9C} of C9, {H20D,H20E,H20F} of C20C, {H20A,
  H20B,H20C} of C20A, {H14A,H14B,H14C} of C14A, {H9AA,H9AB,H9AC} of C9A, {H26G,
  H26H,H26I} of C26B, {H26D,H26E,H26F} of C26, {H20G,H20H,H20I} of C20
2. Restrained distances
 C6-C15 = C16-C15 = C17-C16 = C18-C17 = C19-C18 = C20-C19
 1.51 with sigma of 0.02
 C6A-C15A = C16A-C15A = C17A-C16A = C18A-C17A = C19A-C18A = C20A-C19A
 1.51 with sigma of 0.02
 C11A-C21A = C21A-C22A = C22A-C23A = C23A-C24A = C24A-C25A = C25A-C26A
 1.51 with sigma of 0.02
 C6A-C15C = C16C-C15C = C17C-C16C = C18C-C17C = C18C-C19C = C19C-C20C
 1.51 with sigma of 0.02
 C21-C11 = C22-C21 = C23-C22 = C24-C23 = C25-C24 = C26-C25 = C25-C26B
 1.51 with sigma of 0.02
 C6-C16 ~ C15-C17 ~ C17-C19 ~ C16-C18 ~ C18-C20
 with sigma of 0.02
 C6A-C16C ~ C15C-C17C ~ C16C-C18C ~ C17C-C19C ~ C18C-C20C
 with sigma of 0.02
 C11-C22 ~ C22-C24 ~ C24-C26 ~ C21-C23 ~ C23-C25
 with sigma of 0.02
3. Others
 Sof(C15A)=Sof(H15A)=Sof(H15B)=1-Sof(H15A)=1-Sof(H15A)=1-Sof(H15A)=Sof(C16A)=
 Sof(H16A)=Sof(H16B)=1-Sof(H15A)=1-Sof(H15A)=1-Sof(H15A)=Sof(C17A)=Sof(H17A)=
 Sof(H17B)=1-Sof(H15A)=1-Sof(H15A)=1-Sof(H15A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=1-
 Sof(H15A)=1-Sof(H15A)=1-Sof(H15A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=1-Sof(H15A)=1-
 Sof(H15A)=1-Sof(H15A)=Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(H20C)=1-Sof(H15A)=1-
 Sof(H15A)=1-Sof(H15A)=1-Sof(H15A)
 Sof(O1)=Sof(O2)
 Sof(O3)=Sof(O4)
 Sof(O1A)=Sof(O2A)
 Sof(O3A)=Sof(O4A)
 Uiso(C15C)=Uiso(C16C)=Uiso(C17C)=Uiso(C18C)=Uiso(C19C)=Uiso(C20C)
 Sof(H25C)=Sof(H25D)=1-Sof(H25D)=1-Sof(H25D)=Sof(C26)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=1-Sof(H25D)=1-Sof(H25D)=1-Sof(H25D)=1-Sof(H25D)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15E,H15F), C16(H16E,H16F), C17(H17E,H17F), C18(H18E,H18F), C19(H19E,
 H19F), C21(H21C,H21D), C22(H22C,H22D), C23(H23C,H23D), C24(H24C,H24D),
 C25(H25C,H25D), C25(H25E,H25F), C15A(H15A,H15B), C15C(H15C,H15D), C16A(H16A,
 H16B), C16C(H16C,H16D), C17A(H17A,H17B), C17C(H17C,H17D), C18A(H18A,H18B),
 C18C(H18C,H18D), C19A(H19A,H19B), C19C(H19C,H19D), C21A(H21A,H21B), C22A(H22A,
 H22B), C23A(H23A,H23B), C24A(H24A,H24B), C25A(H25A,H25B), C9N(H9NA,H9NB),
 C11N(H11A,H11B), C13N(H13A,H13B), C15N(H15G,H15H), C1N(H1NA,H1NB), C3N(H3NA,
 H3NB), C5N(H5NA,H5NB), C7N(H7NA,H7NB)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C12(H12), C7A(H7A), C12A(H12A)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14D,H14E,H14F), C20(H20G,H20H,H20I), C26(H26D,H26E,
 H26F), C26B(H26G,H26H,H26I), C9A(H9AA,H9AB,H9AC), C14A(H14A,H14B,H14C),
 C20A(H20A,H20B,H20C), C20C(H20D,H20E,H20F), C26A(H26A,H26B,H26C), C10N(H10A,
 H10B,H10C), C12N(H12B,H12C,H12D), C14N(H14G,H14H,H14I), C16N(H16G,H16H,H16I),
 C2N(H2NA,H2NB,H2NC), C4N(H4NA,H4NB,H4NC), C6N(H6NA,H6NB,H6NC), C8N(H8NA,H8NB,
 H8NC)
;
_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 0.5000 0.5000 0.0000 0.0414(8) Uani 1 2 d S . .
S1 S 0.3071(4) 0.4007(3) 0.2717(2) 0.0421(11) Uani 1 1 d . . .
S2 S 0.5660(4) 0.4430(3) 0.0882(2) 0.0445(11) Uani 1 1 d . . .
S3 S 0.3402(4) 0.5290(3) 0.0609(2) 0.0446(11) Uani 1 1 d . . .
S4 S 0.5221(4) 0.2230(3) 0.2830(2) 0.0464(12) Uani 1 1 d . . .
S5 S 0.1233(4) 0.6069(3) 0.1683(2) 0.0501(12) Uani 1 1 d . . .
O1 O 0.594(7) 0.350(5) 0.095(4) 0.09(3) Uiso 0.19(3) 1 d P . .
O2 O 0.651(5) 0.506(4) 0.093(3) 0.05(2) Uiso 0.19(3) 1 d P . .
O3 O 0.3420(18) 0.6284(14) 0.0594(11) 0.044(8) Uiso 0.50(2) 1 d P . .
O4 O 0.2382(16) 0.4897(13) 0.0509(10) 0.035(7) Uiso 0.50(2) 1 d P . .
C1 C 0.2605(14) 0.4589(10) 0.2019(9) 0.040(4) Uani 1 1 d . . .
C2 C 0.3418(14) 0.4742(11) 0.1449(9) 0.042(4) Uani 1 1 d . . .
C3 C 0.4479(14) 0.4348(10) 0.1551(8) 0.040(4) Uani 1 1 d . . .
C4 C 0.4415(13) 0.3914(10) 0.2215(8) 0.036(4) Uani 1 1 d . . .
C5 C 0.5287(13) 0.3454(11) 0.2529(8) 0.041(4) Uani 1 1 d . . .
C6 C 0.6206(13) 0.3855(9) 0.2638(8) 0.040(4) Uani 1 1 d D . .
C7 C 0.6851(14) 0.3157(11) 0.2951(9) 0.047(5) Uani 1 1 d . . .
H7 H 0.7531 0.3316 0.3054 0.056 Uiso 1 1 calc R . .
C8 C 0.6447(13) 0.2278(11) 0.3088(9) 0.041(4) Uani 1 1 d . . .
C9 C 0.6940(16) 0.1388(12) 0.3416(10) 0.064(6) Uani 1 1 d . . .
H9A H 0.6368 0.1025 0.3803 0.097 Uiso 1 1 calc R . .
H9B H 0.7594 0.1559 0.3566 0.097 Uiso 1 1 calc R . .
H9C H 0.7177 0.1004 0.3092 0.097 Uiso 1 1 calc R . .
C10 C 0.1441(14) 0.4947(10) 0.2146(8) 0.039(4) Uani 1 1 d . . .
C11 C 0.0486(14) 0.4535(10) 0.2600(8) 0.044(4) Uani 1 1 d D . .
C12 C -0.0426(13) 0.5181(11) 0.2562(8) 0.040(4) Uani 1 1 d . . .
H12 H -0.1164 0.5016 0.2842 0.049 Uiso 1 1 calc R . .
C13 C -0.0172(13) 0.5997(11) 0.2122(8) 0.038(4) Uani 1 1 d . . .
C14 C -0.0914(15) 0.6801(11) 0.1945(10) 0.062(6) Uani 1 1 d . . .
H14D H -0.0496 0.7404 0.1874 0.093 Uiso 1 1 calc R . .
H14E H -0.1590 0.6745 0.2312 0.093 Uiso 1 1 calc R . .
H14F H -0.1136 0.6775 0.1534 0.093 Uiso 1 1 calc R . .
C15 C 0.6475(13) 0.4911(10) 0.2464(7) 0.050(5) Uani 1 1 d D . .
H15E H 0.6023 0.5230 0.2153 0.060 Uiso 1 1 calc R . .
H15F H 0.7282 0.5047 0.2230 0.060 Uiso 1 1 calc R . .
C16 C 0.6229(12) 0.5313(10) 0.3081(7) 0.049(5) Uani 1 1 d D . .
H16E H 0.6666 0.4980 0.3396 0.058 Uiso 1 1 calc R . .
H16F H 0.6493 0.5989 0.2941 0.058 Uiso 1 1 calc R . .
C17 C 0.5008(11) 0.5230(12) 0.3440(8) 0.055(5) Uani 1 1 d D . .
H17E H 0.4770 0.4550 0.3620 0.066 Uiso 1 1 calc R . .
H17F H 0.4566 0.5496 0.3110 0.066 Uiso 1 1 calc R . .
C18 C 0.4704(13) 0.5710(14) 0.4009(9) 0.073(6) Uani 1 1 d D . .
H18E H 0.4989 0.6381 0.3846 0.088 Uiso 1 1 calc R . .
H18F H 0.5072 0.5403 0.4369 0.088 Uiso 1 1 calc R . .
C19 C 0.3416(14) 0.5658(16) 0.4297(10) 0.086(7) Uani 1 1 d D . .
H19E H 0.3048 0.5949 0.3934 0.103 Uiso 1 1 calc R . .
H19F H 0.3135 0.4988 0.4471 0.103 Uiso 1 1 calc R . .
C20 C 0.3101(18) 0.6164(14) 0.4857(11) 0.110(10) Uani 1 1 d D . .
H20G H 0.3266 0.6846 0.4671 0.166 Uiso 1 1 calc R . .
H20H H 0.3539 0.5933 0.5189 0.166 Uiso 1 1 calc R . .
H20I H 0.2294 0.6040 0.5072 0.166 Uiso 1 1 calc R . .
C21 C 0.0278(16) 0.3583(10) 0.3102(7) 0.058(5) Uani 1 1 d D . .
H21C H 0.0936 0.3201 0.2999 0.069 Uiso 1 1 calc R . .
H21D H -0.0389 0.3249 0.3051 0.069 Uiso 1 1 calc R . .
C22 C 0.0080(16) 0.3647(10) 0.3823(7) 0.069(6) Uani 1 1 d D . .
H22C H 0.0714 0.4037 0.3858 0.082 Uiso 1 1 calc R . .
H22D H -0.0615 0.3986 0.3930 0.082 Uiso 1 1 calc R . .
C23 C -0.0034(18) 0.2735(11) 0.4344(9) 0.101(8) Uani 1 1 d D . .
H23C H 0.0702 0.2441 0.4279 0.122 Uiso 1 1 calc R . .
H23D H -0.0194 0.2877 0.4789 0.122 Uiso 1 1 calc R . .
C24 C -0.0916(19) 0.2031(12) 0.4353(10) 0.096(8) Uani 1 1 d D A .
H24C H -0.0711 0.1823 0.3930 0.115 Uiso 1 1 calc R . .
H24D H -0.1641 0.2340 0.4368 0.115 Uiso 1 1 calc R . .
C25 C -0.1085(19) 0.1151(15) 0.4953(13) 0.138(13) Uani 1 1 d D . .
H25C H -0.1429 0.1331 0.5374 0.166 Uiso 0.67(4) 1 calc PR A 1
H25D H -0.0344 0.0895 0.4987 0.166 Uiso 0.67(4) 1 calc PR A 1
H25E H -0.0973 0.0566 0.4792 0.166 Uiso 0.33(4) 1 calc PR A 2
H25F H -0.0541 0.1188 0.5227 0.166 Uiso 0.33(4) 1 calc PR A 2
C26 C -0.186(3) 0.0383(18) 0.4852(17) 0.101(16) Uiso 0.67(4) 1 d PD A 1
H26D H -0.2651 0.0470 0.5058 0.151 Uiso 0.67(4) 1 calc PR A 1
H26E H -0.1658 -0.0245 0.5064 0.151 Uiso 0.67(4) 1 calc PR A 1
H26F H -0.1771 0.0441 0.4372 0.151 Uiso 0.67(4) 1 calc PR A 1
C26B C -0.228(4) 0.115(6) 0.536(4) 0.14(4) Uiso 0.33(4) 1 d PD A 2
H26G H -0.2314 0.1598 0.5642 0.213 Uiso 0.33(4) 1 calc PR A 2
H26H H -0.2528 0.0517 0.5643 0.213 Uiso 0.33(4) 1 calc PR A 2
H26I H -0.2780 0.1345 0.5056 0.213 Uiso 0.33(4) 1 calc PR A 2
Ni1A Ni 0.0000 0.0000 1.0000 0.0432(8) Uani 1 2 d S . .
S1A S 0.1840(3) 0.0981(3) 0.7270(2) 0.0387(11) Uani 1 1 d . . .
S2A S 0.1594(3) 0.0711(3) 0.9374(2) 0.0420(11) Uani 1 1 d . . .
S3A S -0.0681(4) 0.0034(3) 0.9132(2) 0.0477(12) Uani 1 1 d . . .
S4A S 0.3718(4) 0.2266(3) 0.8311(2) 0.0487(12) Uani 1 1 d . B .
S5A S -0.0281(4) -0.0693(3) 0.7137(2) 0.0480(12) Uani 1 1 d . . .
O1A O -0.094(3) -0.092(2) 0.9046(19) 0.027(13) Uiso 0.24(2) 1 d P . .
O2A O -0.156(4) 0.064(3) 0.901(2) 0.039(15) Uiso 0.24(2) 1 d P . .
O3A O 0.258(2) 0.0247(16) 0.9486(12) 0.039(9) Uiso 0.42(2) 1 d P . .
O4A O 0.158(2) 0.1697(18) 0.9402(14) 0.052(10) Uiso 0.42(2) 1 d P . .
C1A C 0.0515(13) 0.0529(11) 0.7773(9) 0.039(4) Uani 1 1 d . . .
C2A C 0.0477(13) 0.0467(11) 0.8428(9) 0.041(4) Uani 1 1 d . . .
C3A C 0.1529(14) 0.0760(10) 0.8545(8) 0.041(4) Uani 1 1 d . . .
C4A C 0.2332(13) 0.1077(10) 0.7958(8) 0.034(4) Uani 1 1 d . . .
C5A C 0.3486(13) 0.1502(10) 0.7849(7) 0.034(4) Uani 1 1 d . B .
C6A C 0.4460(14) 0.1451(11) 0.7363(8) 0.043(4) Uani 1 1 d D . .
C7A C 0.5374(14) 0.2026(12) 0.7400(9) 0.049(5) Uani 1 1 d . B .
H7A H 0.6109 0.2064 0.7114 0.059 Uiso 1 1 calc R . .
C8A C 0.5095(13) 0.2518(12) 0.7883(9) 0.044(4) Uani 1 1 d . . .
C9A C 0.5821(13) 0.3187(12) 0.8077(9) 0.054(5) Uani 1 1 d . B .
H9AA H 0.5350 0.3655 0.8255 0.080 Uiso 1 1 calc R . .
H9AB H 0.6404 0.3511 0.7681 0.080 Uiso 1 1 calc R . .
H9AC H 0.6179 0.2830 0.8420 0.080 Uiso 1 1 calc R . .
C10A C -0.0372(15) 0.0294(11) 0.7483(8) 0.043(4) Uani 1 1 d . . .
C11A C -0.1315(15) 0.0744(11) 0.7395(9) 0.049(5) Uani 1 1 d D . .
C12A C -0.1990(14) 0.0301(12) 0.7092(8) 0.047(5) Uani 1 1 d . . .
H12A H -0.2695 0.0522 0.7024 0.056 Uiso 1 1 calc R . .
C13A C -0.1537(15) -0.0487(13) 0.6899(9) 0.054(5) Uani 1 1 d . . .
C14A C -0.2022(15) -0.1128(12) 0.6574(9) 0.058(5) Uani 1 1 d . . .
H14A H -0.1520 -0.1108 0.6134 0.087 Uiso 1 1 calc R . .
H14B H -0.2765 -0.0924 0.6517 0.087 Uiso 1 1 calc R . .
H14C H -0.2101 -0.1775 0.6856 0.087 Uiso 1 1 calc R . .
C15A C 0.460(3) 0.0914(16) 0.6831(10) 0.055(8) Uiso 0.69(2) 1 d PD B 1
H15A H 0.3972 0.0427 0.6955 0.067 Uiso 0.69(2) 1 calc PR B 1
H15B H 0.5314 0.0588 0.6804 0.067 Uiso 0.69(2) 1 calc PR B 1
C15C C 0.475(6) 0.065(2) 0.7008(15) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H15C H 0.4069 0.0218 0.7131 0.073 Uiso 0.31(2) 1 calc PR B 2
H15D H 0.5341 0.0295 0.7188 0.073 Uiso 0.31(2) 1 calc PR B 2
C16A C 0.462(3) 0.1568(19) 0.6140(12) 0.075(10) Uiso 0.69(2) 1 d PD B 1
H16A H 0.3953 0.1961 0.6180 0.090 Uiso 0.69(2) 1 calc PR B 1
H16B H 0.5305 0.1997 0.5986 0.090 Uiso 0.69(2) 1 calc PR B 1
C16C C 0.515(4) 0.093(4) 0.6236(14) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H16C H 0.5924 0.1232 0.6118 0.073 Uiso 0.31(2) 1 calc PR B 2
H16D H 0.5222 0.0336 0.6084 0.073 Uiso 0.31(2) 1 calc PR B 2
C17A C 0.459(3) 0.101(2) 0.5629(14) 0.102(13) Uiso 0.69(2) 1 d PD B 1
H17A H 0.3813 0.0794 0.5650 0.123 Uiso 0.69(2) 1 calc PR B 1
H17B H 0.5067 0.0461 0.5681 0.123 Uiso 0.69(2) 1 calc PR B 1
C17C C 0.447(5) 0.157(3) 0.583(2) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H17C H 0.4736 0.2227 0.5787 0.073 Uiso 0.31(2) 1 calc PR B 2
H17D H 0.3679 0.1490 0.6105 0.073 Uiso 0.31(2) 1 calc PR B 2
C18A C 0.508(3) 0.176(2) 0.4993(17) 0.117(15) Uiso 0.69(2) 1 d PD B 1
H18A H 0.5735 0.2081 0.5069 0.140 Uiso 0.69(2) 1 calc PR B 1
H18B H 0.5388 0.1425 0.4640 0.140 Uiso 0.69(2) 1 calc PR B 1
C18C C 0.441(4) 0.150(4) 0.5131(19) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H18C H 0.4538 0.0843 0.5107 0.073 Uiso 0.31(2) 1 calc PR B 2
H18D H 0.5058 0.1901 0.4808 0.073 Uiso 0.31(2) 1 calc PR B 2
C19A C 0.438(2) 0.2517(19) 0.4707(16) 0.075(10) Uiso 0.69(2) 1 d PD B 1
H19A H 0.4767 0.2797 0.4233 0.090 Uiso 0.69(2) 1 calc PR B 1
H19B H 0.4352 0.3022 0.4949 0.090 Uiso 0.69(2) 1 calc PR B 1
C19C C 0.335(4) 0.178(4) 0.489(3) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H19C H 0.3104 0.1246 0.4735 0.073 Uiso 0.31(2) 1 calc PR B 2
H19D H 0.2761 0.1845 0.5280 0.073 Uiso 0.31(2) 1 calc PR B 2
C20A C 0.318(2) 0.223(2) 0.4730(18) 0.081(10) Uiso 0.69(2) 1 d PD B 1
H20A H 0.3181 0.1865 0.4399 0.121 Uiso 0.69(2) 1 calc PR B 1
H20B H 0.2760 0.2800 0.4628 0.121 Uiso 0.69(2) 1 calc PR B 1
H20C H 0.2817 0.1847 0.5179 0.121 Uiso 0.69(2) 1 calc PR B 1
C20C C 0.337(5) 0.266(4) 0.434(3) 0.061(10) Uiso 0.31(2) 1 d PD B 2
H20D H 0.4091 0.2742 0.4003 0.091 Uiso 0.31(2) 1 calc PR B 2
H20E H 0.3265 0.3212 0.4528 0.091 Uiso 0.31(2) 1 calc PR B 2
H20F H 0.2752 0.2598 0.4121 0.091 Uiso 0.31(2) 1 calc PR B 2
C21A C -0.1613(14) 0.1665(10) 0.7589(8) 0.057(5) Uani 1 1 d D . .
H21A H -0.2414 0.1608 0.7841 0.069 Uiso 1 1 calc R . .
H21B H -0.1147 0.1770 0.7892 0.069 Uiso 1 1 calc R . .
C22A C -0.1436(13) 0.2511(11) 0.6997(8) 0.051(5) Uani 1 1 d D . .
H22A H -0.1644 0.3078 0.7167 0.061 Uiso 1 1 calc R . .
H22B H -0.1964 0.2429 0.6722 0.061 Uiso 1 1 calc R . .
C23A C -0.0260(14) 0.2701(11) 0.6545(8) 0.059(5) Uani 1 1 d D . .
H23A H -0.0102 0.2186 0.6312 0.071 Uiso 1 1 calc R . .
H23B H 0.0283 0.2673 0.6829 0.071 Uiso 1 1 calc R . .
C24A C -0.0044(15) 0.3635(11) 0.6023(9) 0.067(6) Uani 1 1 d D . .
H24A H -0.0617 0.3676 0.5758 0.081 Uiso 1 1 calc R . .
H24B H -0.0166 0.4149 0.6260 0.081 Uiso 1 1 calc R . .
C25A C 0.1106(13) 0.3820(14) 0.5543(9) 0.064(6) Uani 1 1 d D . .
H25A H 0.1140 0.4445 0.5225 0.076 Uiso 1 1 calc R . .
H25B H 0.1223 0.3335 0.5282 0.076 Uiso 1 1 calc R . .
C26A C 0.2047(16) 0.3802(14) 0.5906(10) 0.075(6) Uani 1 1 d D . .
H26A H 0.2742 0.4103 0.5585 0.112 Uiso 1 1 calc R . .
H26B H 0.2173 0.3146 0.6110 0.112 Uiso 1 1 calc R . .
H26C H 0.1831 0.4146 0.6257 0.112 Uiso 1 1 calc R . .
N2N N 0.8998(14) 0.2844(13) 0.0715(11) 0.094(7) Uani 1 1 d . . .
C9N C 0.8798(19) 0.1893(16) 0.1187(12) 0.090(7) Uiso 1 1 d . . .
H9NA H 0.9239 0.1877 0.1526 0.108 Uiso 1 1 calc R . .
H9NB H 0.9103 0.1424 0.0933 0.108 Uiso 1 1 calc R . .
C10N C 0.7605(18) 0.1583(15) 0.1548(11) 0.083(7) Uiso 1 1 d . . .
H10A H 0.7168 0.1536 0.1223 0.124 Uiso 1 1 calc R . .
H10B H 0.7281 0.2046 0.1796 0.124 Uiso 1 1 calc R . .
H10C H 0.7581 0.0965 0.1862 0.124 Uiso 1 1 calc R . .
C11N C 0.8314(18) 0.2886(14) 0.0223(10) 0.072(6) Uiso 1 1 d . . .
H11A H 0.8455 0.3519 -0.0092 0.086 Uiso 1 1 calc R . .
H11B H 0.7508 0.2824 0.0466 0.086 Uiso 1 1 calc R . .
C12N C 0.851(2) 0.2158(16) -0.0181(12) 0.095(8) Uiso 1 1 d . . .
H12B H 0.8083 0.2299 -0.0526 0.142 Uiso 1 1 calc R . .
H12C H 0.8263 0.1530 0.0115 0.142 Uiso 1 1 calc R . .
H12D H 0.9318 0.2171 -0.0395 0.142 Uiso 1 1 calc R . .
C13N C 1.021(3) 0.294(2) 0.0359(15) 0.130(10) Uiso 1 1 d . . .
H13A H 1.0395 0.2379 0.0177 0.156 Uiso 1 1 calc R . .
H13B H 1.0667 0.2936 0.0690 0.156 Uiso 1 1 calc R . .
C14N C 1.059(3) 0.384(2) -0.0228(17) 0.162(13) Uiso 1 1 d . . .
H14G H 1.1286 0.3733 -0.0536 0.244 Uiso 1 1 calc R . .
H14H H 1.0727 0.4378 -0.0046 0.244 Uiso 1 1 calc R . .
H14I H 0.9996 0.3987 -0.0470 0.244 Uiso 1 1 calc R . .
C15N C 0.867(2) 0.3648(19) 0.1031(13) 0.108(9) Uiso 1 1 d . . .
H15G H 0.7904 0.3526 0.1336 0.129 Uiso 1 1 calc R . .
H15H H 0.8696 0.4249 0.0688 0.129 Uiso 1 1 calc R . .
C16N C 0.963(3) 0.366(3) 0.1440(19) 0.190(16) Uiso 1 1 d . . .
H16G H 1.0360 0.3559 0.1164 0.286 Uiso 1 1 calc R . .
H16H H 0.9440 0.3159 0.1855 0.286 Uiso 1 1 calc R . .
H16I H 0.9662 0.4275 0.1548 0.286 Uiso 1 1 calc R . .
N5N N 0.4042(13) 0.1695(10) 0.0679(8) 0.061(4) Uani 1 1 d . . .
C1N C 0.3305(14) 0.1943(13) 0.0192(10) 0.061(6) Uani 1 1 d . . .
H1NA H 0.3496 0.1547 -0.0133 0.073 Uiso 1 1 calc R . .
H1NB H 0.2510 0.1772 0.0443 0.073 Uiso 1 1 calc R . .
C2N C 0.339(2) 0.2957(13) -0.0191(10) 0.083(7) Uani 1 1 d . . .
H2NA H 0.2879 0.3044 -0.0490 0.124 Uiso 1 1 calc R . .
H2NB H 0.4169 0.3131 -0.0456 0.124 Uiso 1 1 calc R . .
H2NC H 0.3184 0.3359 0.0124 0.124 Uiso 1 1 calc R . .
C3N C 0.5276(18) 0.1924(17) 0.0278(13) 0.088(7) Uani 1 1 d . . .
H3NA H 0.5378 0.2602 0.0040 0.105 Uiso 1 1 calc R . .
H3NB H 0.5776 0.1808 0.0592 0.105 Uiso 1 1 calc R . .
C4N C 0.560(2) 0.1351(18) -0.0209(15) 0.118(10) Uani 1 1 d . . .
H4NA H 0.6392 0.1520 -0.0457 0.177 Uiso 1 1 calc R . .
H4NB H 0.5117 0.1469 -0.0524 0.177 Uiso 1 1 calc R . .
H4NC H 0.5525 0.0680 0.0026 0.177 Uiso 1 1 calc R . .
C5N C 0.3838(18) 0.2288(15) 0.1170(12) 0.076(6) Uani 1 1 d . . .
H5NA H 0.4320 0.2082 0.1488 0.092 Uiso 1 1 calc R . .
H5NB H 0.4081 0.2951 0.0925 0.092 Uiso 1 1 calc R . .
C6N C 0.267(3) 0.2259(18) 0.1553(12) 0.131(12) Uani 1 1 d . . .
H6NA H 0.2174 0.2393 0.1245 0.197 Uiso 1 1 calc R . .
H6NB H 0.2598 0.2735 0.1815 0.197 Uiso 1 1 calc R . .
H6NC H 0.2462 0.1631 0.1856 0.197 Uiso 1 1 calc R . .
C7N C 0.3752(18) 0.0654(15) 0.1021(12) 0.084(7) Uani 1 1 d . . .
H7NA H 0.3763 0.0298 0.0677 0.101 Uiso 1 1 calc R . .
H7NB H 0.2979 0.0578 0.1315 0.101 Uiso 1 1 calc R . .
C8N C 0.459(2) 0.0242(15) 0.1444(12) 0.102(9) Uani 1 1 d . . .
H8NA H 0.5366 0.0417 0.1175 0.153 Uiso 1 1 calc R . .
H8NB H 0.4475 -0.0448 0.1583 0.153 Uiso 1 1 calc R . .
H8NC H 0.4466 0.0496 0.1842 0.153 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 S2 2.190(4) . ?
Ni1 S2 2.190(4) 2_665 ?
Ni1 S3 2.173(4) . ?
Ni1 S3 2.173(4) 2_665 ?
S1 C1 1.739(16) . ?
S1 C4 1.758(17) . ?
S2 O1 1.38(8) . ?
S2 O2 1.42(6) . ?
S2 C3 1.747(17) . ?
S3 O3 1.44(2) . ?
S3 O4 1.452(19) . ?
S3 C2 1.772(18) . ?
S4 C5 1.742(16) . ?
S4 C8 1.718(15) . ?
S5 C10 1.748(15) . ?
S5 C13 1.738(16) . ?
C1 C2 1.34(2) . ?
C1 C10 1.50(2) . ?
C2 C3 1.46(2) . ?
C3 C4 1.38(2) . ?
C4 C5 1.46(2) . ?
C5 C6 1.36(2) . ?
C6 C7 1.42(2) . ?
C6 C15 1.514(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.31(2) . ?
C8 C9 1.52(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.36(2) . ?
C11 C12 1.46(2) . ?
C11 C21 1.514(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.31(2) . ?
C13 C14 1.51(2) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15E 0.9900 . ?
C15 H15F 0.9900 . ?
C15 C16 1.525(13) . ?
C16 H16E 0.9900 . ?
C16 H16F 0.9900 . ?
C16 C17 1.496(14) . ?
C17 H17E 0.9900 . ?
C17 H17F 0.9900 . ?
C17 C18 1.509(14) . ?
C18 H18E 0.9900 . ?
C18 H18F 0.9900 . ?
C18 C19 1.541(15) . ?
C19 H19E 0.9900 . ?
C19 H19F 0.9900 . ?
C19 C20 1.519(16) . ?
C20 H20G 0.9800 . ?
C20 H20H 0.9800 . ?
C20 H20I 0.9800 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C21 C22 1.514(15) . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C23 1.494(13) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.484(16) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.550(16) . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 H25E 0.9900 . ?
C25 H25F 0.9900 . ?
C25 C26 1.556(17) . ?
C25 C26B 1.51(2) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C26B H26G 0.9800 . ?
C26B H26H 0.9800 . ?
C26B H26I 0.9800 . ?
Ni1A S2A 2.179(4) 2_557 ?
Ni1A S2A 2.179(4) . ?
Ni1A S3A 2.180(4) 2_557 ?
Ni1A S3A 2.180(4) . ?
S1A C1A 1.743(17) . ?
S1A C4A 1.738(16) . ?
S2A O3A 1.42(2) . ?
S2A O4A 1.46(3) . ?
S2A C3A 1.761(17) . ?
S3A O1A 1.49(3) . ?
S3A O2A 1.42(4) . ?
S3A C2A 1.783(17) . ?
S4A C5A 1.716(15) . ?
S4A C8A 1.705(17) . ?
S5A C10A 1.760(16) . ?
S5A C13A 1.729(18) . ?
C1A C2A 1.36(2) . ?
C1A C10A 1.44(2) . ?
C2A C3A 1.45(2) . ?
C3A C4A 1.37(2) . ?
C4A C5A 1.48(2) . ?
C5A C6A 1.39(2) . ?
C6A C7A 1.43(2) . ?
C6A C15A 1.500(17) . ?
C6A C15C 1.53(2) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.37(2) . ?
C8A C9A 1.51(2) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A C11A 1.35(2) . ?
C11A C12A 1.40(2) . ?
C11A C21A 1.518(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.38(2) . ?
C13A C14A 1.49(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.540(18) . ?
C15C H15C 0.9900 . ?
C15C H15D 0.9900 . ?
C15C C16C 1.543(19) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.508(19) . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C C17C 1.51(2) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.509(19) . ?
C17C H17C 0.9900 . ?
C17C H17D 0.9900 . ?
C17C C18C 1.52(2) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.504(19) . ?
C18C H18C 0.9900 . ?
C18C H18D 0.9900 . ?
C18C C19C 1.52(2) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.507(18) . ?
C19C H19C 0.9900 . ?
C19C H19D 0.9900 . ?
C19C C20C 1.50(2) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20C H20D 0.9800 . ?
C20C H20E 0.9800 . ?
C20C H20F 0.9800 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C21A C22A 1.508(15) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C22A C23A 1.509(15) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C23A C24A 1.514(16) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24A C25A 1.508(16) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.524(16) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
N2N C9N 1.49(3) . ?
N2N C11N 1.47(2) . ?
N2N C13N 1.49(3) . ?
N2N C15N 1.50(3) . ?
C9N H9NA 0.9900 . ?
C9N H9NB 0.9900 . ?
C9N C10N 1.49(3) . ?
C10N H10A 0.9800 . ?
C10N H10B 0.9800 . ?
C10N H10C 0.9800 . ?
C11N H11A 0.9900 . ?
C11N H11B 0.9900 . ?
C11N C12N 1.50(3) . ?
C12N H12B 0.9800 . ?
C12N H12C 0.9800 . ?
C12N H12D 0.9800 . ?
C13N H13A 0.9900 . ?
C13N H13B 0.9900 . ?
C13N C14N 1.56(4) . ?
C14N H14G 0.9800 . ?
C14N H14H 0.9800 . ?
C14N H14I 0.9800 . ?
C15N H15G 0.9900 . ?
C15N H15H 0.9900 . ?
C15N C16N 1.62(4) . ?
C16N H16G 0.9800 . ?
C16N H16H 0.9800 . ?
C16N H16I 0.9800 . ?
N5N C1N 1.50(2) . ?
N5N C3N 1.54(2) . ?
N5N C5N 1.48(2) . ?
N5N C7N 1.52(2) . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C2N 1.50(2) . ?
C2N H2NA 0.9800 . ?
C2N H2NB 0.9800 . ?
C2N H2NC 0.9800 . ?
C3N H3NA 0.9900 . ?
C3N H3NB 0.9900 . ?
C3N C4N 1.47(3) . ?
C4N H4NA 0.9800 . ?
C4N H4NB 0.9800 . ?
C4N H4NC 0.9800 . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C5N C6N 1.46(3) . ?
C6N H6NA 0.9800 . ?
C6N H6NB 0.9800 . ?
C6N H6NC 0.9800 . ?
C7N H7NA 0.9900 . ?
C7N H7NB 0.9900 . ?
C7N C8N 1.55(3) . ?
C8N H8NA 0.9800 . ?
C8N H8NB 0.9800 . ?
C8N H8NC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Ni1 S2 180.0 2_665 . ?
S3 Ni1 S2 92.42(17) . . ?
S3 Ni1 S2 87.57(17) 2_665 . ?
S3 Ni1 S2 92.43(17) 2_665 2_665 ?
S3 Ni1 S2 87.57(17) . 2_665 ?
S3 Ni1 S3 180.0 2_665 . ?
C1 S1 C4 91.4(8) . . ?
O1 S2 Ni1 114(3) . . ?
O1 S2 O2 115(4) . . ?
O1 S2 C3 102(3) . . ?
O2 S2 Ni1 111(2) . . ?
O2 S2 C3 110(3) . . ?
C3 S2 Ni1 103.3(6) . . ?
O3 S3 Ni1 108.5(9) . . ?
O3 S3 O4 115.9(11) . . ?
O3 S3 C2 103.1(10) . . ?
O4 S3 Ni1 117.1(8) . . ?
O4 S3 C2 105.2(9) . . ?
C2 S3 Ni1 105.6(6) . . ?
C8 S4 C5 91.7(7) . . ?
C13 S5 C10 91.5(8) . . ?
C2 C1 S1 112.8(13) . . ?
C2 C1 C10 129.8(15) . . ?
C10 C1 S1 117.0(12) . . ?
C1 C2 S3 131.3(13) . . ?
C1 C2 C3 112.7(16) . . ?
C3 C2 S3 115.9(13) . . ?
C2 C3 S2 121.6(13) . . ?
C4 C3 S2 126.1(13) . . ?
C4 C3 C2 112.4(15) . . ?
C3 C4 S1 110.7(12) . . ?
C3 C4 C5 129.7(16) . . ?
C5 C4 S1 119.6(12) . . ?
C4 C5 S4 120.6(11) . . ?
C6 C5 S4 110.7(11) . . ?
C6 C5 C4 128.7(14) . . ?
C5 C6 C7 111.1(13) . . ?
C5 C6 C15 123.8(14) . . ?
C7 C6 C15 125.1(13) . . ?
C6 C7 H7 122.1 . . ?
C8 C7 C6 115.7(14) . . ?
C8 C7 H7 122.1 . . ?
C7 C8 S4 110.7(12) . . ?
C7 C8 C9 128.0(14) . . ?
C9 C8 S4 121.3(12) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 S5 118.4(11) . . ?
C11 C10 S5 112.3(12) . . ?
C11 C10 C1 129.3(14) . . ?
C10 C11 C12 109.2(13) . . ?
C10 C11 C21 130.4(15) . . ?
C12 C11 C21 120.4(14) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.6(15) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 S5 110.2(12) . . ?
C12 C13 C14 129.9(16) . . ?
C14 C13 S5 119.8(12) . . ?
C13 C14 H14D 109.5 . . ?
C13 C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14D C14 H14E 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C6 C15 H15E 109.1 . . ?
C6 C15 H15F 109.1 . . ?
C6 C15 C16 112.6(11) . . ?
H15E C15 H15F 107.8 . . ?
C16 C15 H15E 109.1 . . ?
C16 C15 H15F 109.1 . . ?
C15 C16 H16E 108.8 . . ?
C15 C16 H16F 108.8 . . ?
H16E C16 H16F 107.7 . . ?
C17 C16 C15 113.9(10) . . ?
C17 C16 H16E 108.8 . . ?
C17 C16 H16F 108.8 . . ?
C16 C17 H17E 108.3 . . ?
C16 C17 H17F 108.3 . . ?
C16 C17 C18 115.9(11) . . ?
H17E C17 H17F 107.4 . . ?
C18 C17 H17E 108.3 . . ?
C18 C17 H17F 108.3 . . ?
C17 C18 H18E 109.4 . . ?
C17 C18 H18F 109.4 . . ?
C17 C18 C19 111.2(13) . . ?
H18E C18 H18F 108.0 . . ?
C19 C18 H18E 109.4 . . ?
C19 C18 H18F 109.4 . . ?
C18 C19 H19E 109.3 . . ?
C18 C19 H19F 109.3 . . ?
H19E C19 H19F 108.0 . . ?
C20 C19 C18 111.6(14) . . ?
C20 C19 H19E 109.3 . . ?
C20 C19 H19F 109.3 . . ?
C19 C20 H20G 109.5 . . ?
C19 C20 H20H 109.5 . . ?
C19 C20 H20I 109.5 . . ?
H20G C20 H20H 109.5 . . ?
H20G C20 H20I 109.5 . . ?
H20H C20 H20I 109.5 . . ?
C11 C21 H21C 108.9 . . ?
C11 C21 H21D 108.9 . . ?
C11 C21 C22 113.5(11) . . ?
H21C C21 H21D 107.7 . . ?
C22 C21 H21C 108.9 . . ?
C22 C21 H21D 108.9 . . ?
C21 C22 H22C 108.1 . . ?
C21 C22 H22D 108.1 . . ?
H22C C22 H22D 107.3 . . ?
C23 C22 C21 116.7(12) . . ?
C23 C22 H22C 108.1 . . ?
C23 C22 H22D 108.1 . . ?
C22 C23 H23C 108.2 . . ?
C22 C23 H23D 108.2 . . ?
H23C C23 H23D 107.4 . . ?
C24 C23 C22 116.2(13) . . ?
C24 C23 H23C 108.2 . . ?
C24 C23 H23D 108.2 . . ?
C23 C24 H24C 108.8 . . ?
C23 C24 H24D 108.8 . . ?
C23 C24 C25 113.7(14) . . ?
H24C C24 H24D 107.7 . . ?
C25 C24 H24C 108.8 . . ?
C25 C24 H24D 108.8 . . ?
C24 C25 H25C 109.7 . . ?
C24 C25 H25D 109.7 . . ?
C24 C25 H25E 110.5 . . ?
C24 C25 H25F 110.5 . . ?
C24 C25 C26 109.8(15) . . ?
H25C C25 H25D 108.2 . . ?
H25C C25 H25E 138.0 . . ?
H25C C25 H25F 66.8 . . ?
H25D C25 H25E 68.4 . . ?
H25D C25 H25F 43.9 . . ?
H25E C25 H25F 108.7 . . ?
C26 C25 H25C 109.7 . . ?
C26 C25 H25D 109.7 . . ?
C26 C25 H25E 44.1 . . ?
C26 C25 H25F 137.9 . . ?
C26B C25 C24 106(4) . . ?
C26B C25 H25C 45.7 . . ?
C26B C25 H25D 142.0 . . ?
C26B C25 H25E 110.5 . . ?
C26B C25 H25F 110.5 . . ?
C26B C25 C26 69(4) . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
C25 C26B H26G 109.5 . . ?
C25 C26B H26H 109.5 . . ?
C25 C26B H26I 109.5 . . ?
H26G C26B H26H 109.5 . . ?
H26G C26B H26I 109.5 . . ?
H26H C26B H26I 109.5 . . ?
S2A Ni1A S2A 180.0 . 2_557 ?
S2A Ni1A S3A 92.31(16) 2_557 2_557 ?
S2A Ni1A S3A 87.69(16) . 2_557 ?
S2A Ni1A S3A 87.69(16) 2_557 . ?
S2A Ni1A S3A 92.31(16) . . ?
S3A Ni1A S3A 179.999(1) . 2_557 ?
C4A S1A C1A 92.2(8) . . ?
O3A S2A Ni1A 115.5(10) . . ?
O3A S2A O4A 115.4(14) . . ?
O3A S2A C3A 108.0(11) . . ?
O4A S2A Ni1A 108.0(11) . . ?
O4A S2A C3A 103.6(12) . . ?
C3A S2A Ni1A 105.2(6) . . ?
O1A S3A Ni1A 114.0(14) . . ?
O1A S3A C2A 101.7(15) . . ?
O2A S3A Ni1A 119.7(17) . . ?
O2A S3A O1A 110(2) . . ?
O2A S3A C2A 104.7(18) . . ?
C2A S3A Ni1A 104.6(6) . . ?
C8A S4A C5A 93.4(8) . . ?
C13A S5A C10A 92.6(8) . . ?
C2A C1A S1A 110.5(12) . . ?
C2A C1A C10A 128.5(15) . . ?
C10A C1A S1A 121.0(13) . . ?
C1A C2A S3A 127.4(13) . . ?
C1A C2A C3A 114.1(15) . . ?
C3A C2A S3A 118.5(13) . . ?
C2A C3A S2A 118.6(13) . . ?
C4A C3A S2A 129.7(13) . . ?
C4A C3A C2A 111.7(15) . . ?
C3A C4A S1A 111.6(11) . . ?
C3A C4A C5A 129.1(14) . . ?
C5A C4A S1A 119.3(11) . . ?
C4A C5A S4A 119.7(12) . . ?
C6A C5A S4A 110.6(11) . . ?
C6A C5A C4A 129.5(14) . . ?
C5A C6A C7A 111.6(14) . . ?
C5A C6A C15A 127.6(17) . . ?
C5A C6A C15C 127(3) . . ?
C7A C6A C15A 120.7(19) . . ?
C7A C6A C15C 118(3) . . ?
C15A C6A C15C 20.1(18) . . ?
C6A C7A H7A 123.1 . . ?
C8A C7A C6A 113.8(16) . . ?
C8A C7A H7A 123.1 . . ?
C7A C8A S4A 110.6(12) . . ?
C7A C8A C9A 129.6(16) . . ?
C9A C8A S4A 119.7(13) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C1A C10A S5A 120.0(13) . . ?
C11A C10A S5A 109.5(12) . . ?
C11A C10A C1A 130.5(15) . . ?
C10A C11A C12A 114.4(15) . . ?
C10A C11A C21A 123.5(15) . . ?
C12A C11A C21A 122.1(15) . . ?
C11A C12A H12A 123.0 . . ?
C13A C12A C11A 113.9(15) . . ?
C13A C12A H12A 123.0 . . ?
C12A C13A S5A 109.5(11) . . ?
C12A C13A C14A 128.5(16) . . ?
C14A C13A S5A 122.0(14) . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C6A C15A H15A 109.3 . . ?
C6A C15A H15B 109.3 . . ?
C6A C15A C16A 111.8(18) . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A H15A 109.3 . . ?
C16A C15A H15B 109.3 . . ?
C6A C15C H15C 107.9 . . ?
C6A C15C H15D 107.9 . . ?
C6A C15C C16C 118(2) . . ?
H15C C15C H15D 107.2 . . ?
C16C C15C H15C 107.9 . . ?
C16C C15C H15D 107.9 . . ?
C15A C16A H16A 109.3 . . ?
C15A C16A H16B 109.3 . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A C15A 111(2) . . ?
C17A C16A H16A 109.3 . . ?
C17A C16A H16B 109.3 . . ?
C15C C16C H16C 107.5 . . ?
C15C C16C H16D 107.5 . . ?
H16C C16C H16D 107.0 . . ?
C17C C16C C15C 119(2) . . ?
C17C C16C H16C 107.5 . . ?
C17C C16C H16D 107.5 . . ?
C16A C17A H17A 111.8 . . ?
C16A C17A H17B 111.8 . . ?
C16A C17A C18A 100(3) . . ?
H17A C17A H17B 109.5 . . ?
C18A C17A H17A 111.8 . . ?
C18A C17A H17B 111.8 . . ?
C16C C17C H17C 106.7 . . ?
C16C C17C H17D 106.7 . . ?
C16C C17C C18C 122(2) . . ?
H17C C17C H17D 106.6 . . ?
C18C C17C H17C 106.7 . . ?
C18C C17C H17D 106.7 . . ?
C17A C18A H18A 107.0 . . ?
C17A C18A H18B 107.0 . . ?
H18A C18A H18B 106.7 . . ?
C19A C18A C17A 121(3) . . ?
C19A C18A H18A 107.0 . . ?
C19A C18A H18B 107.0 . . ?
C17C C18C H18C 107.4 . . ?
C17C C18C H18D 107.4 . . ?
C17C C18C C19C 120(2) . . ?
H18C C18C H18D 107.0 . . ?
C19C C18C H18C 107.4 . . ?
C19C C18C H18D 107.4 . . ?
C18A C19A H19A 108.0 . . ?
C18A C19A H19B 108.0 . . ?
C18A C19A C20A 117(3) . . ?
H19A C19A H19B 107.2 . . ?
C20A C19A H19A 108.0 . . ?
C20A C19A H19B 108.0 . . ?
C18C C19C H19C 107.0 . . ?
C18C C19C H19D 107.0 . . ?
H19C C19C H19D 106.8 . . ?
C20C C19C C18C 121(2) . . ?
C20C C19C H19C 107.0 . . ?
C20C C19C H19D 107.0 . . ?
C19C C20C H20D 109.5 . . ?
C19C C20C H20E 109.5 . . ?
C19C C20C H20F 109.5 . . ?
H20D C20C H20E 109.5 . . ?
H20D C20C H20F 109.5 . . ?
H20E C20C H20F 109.5 . . ?
C11A C21A H21A 108.9 . . ?
C11A C21A H21B 108.9 . . ?
H21A C21A H21B 107.7 . . ?
C22A C21A C11A 113.5(14) . . ?
C22A C21A H21A 108.9 . . ?
C22A C21A H21B 108.9 . . ?
C21A C22A H22A 108.2 . . ?
C21A C22A H22B 108.2 . . ?
C21A C22A C23A 116.4(14) . . ?
H22A C22A H22B 107.3 . . ?
C23A C22A H22A 108.2 . . ?
C23A C22A H22B 108.2 . . ?
C22A C23A H23A 108.3 . . ?
C22A C23A H23B 108.3 . . ?
C22A C23A C24A 115.8(14) . . ?
H23A C23A H23B 107.4 . . ?
C24A C23A H23A 108.3 . . ?
C24A C23A H23B 108.3 . . ?
C23A C24A H24A 108.1 . . ?
C23A C24A H24B 108.1 . . ?
H24A C24A H24B 107.3 . . ?
C25A C24A C23A 116.8(15) . . ?
C25A C24A H24A 108.1 . . ?
C25A C24A H24B 108.1 . . ?
C24A C25A H25A 109.2 . . ?
C24A C25A H25B 109.2 . . ?
C24A C25A C26A 112.0(16) . . ?
H25A C25A H25B 107.9 . . ?
C26A C25A H25A 109.2 . . ?
C26A C25A H25B 109.2 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C9N N2N C13N 106.7(19) . . ?
C9N N2N C15N 115(2) . . ?
C11N N2N C9N 108.5(17) . . ?
C11N N2N C13N 109(2) . . ?
C11N N2N C15N 106.0(17) . . ?
C13N N2N C15N 112(2) . . ?
N2N C9N H9NA 108.1 . . ?
N2N C9N H9NB 108.1 . . ?
N2N C9N C10N 116.8(19) . . ?
H9NA C9N H9NB 107.3 . . ?
C10N C9N H9NA 108.1 . . ?
C10N C9N H9NB 108.1 . . ?
C9N C10N H10A 109.5 . . ?
C9N C10N H10B 109.5 . . ?
C9N C10N H10C 109.5 . . ?
H10A C10N H10B 109.5 . . ?
H10A C10N H10C 109.5 . . ?
H10B C10N H10C 109.5 . . ?
N2N C11N H11A 108.1 . . ?
N2N C11N H11B 108.1 . . ?
N2N C11N C12N 116.6(19) . . ?
H11A C11N H11B 107.3 . . ?
C12N C11N H11A 108.1 . . ?
C12N C11N H11B 108.1 . . ?
C11N C12N H12B 109.5 . . ?
C11N C12N H12C 109.5 . . ?
C11N C12N H12D 109.5 . . ?
H12B C12N H12C 109.5 . . ?
H12B C12N H12D 109.5 . . ?
H12C C12N H12D 109.5 . . ?
N2N C13N H13A 108.3 . . ?
N2N C13N H13B 108.3 . . ?
N2N C13N C14N 116(2) . . ?
H13A C13N H13B 107.4 . . ?
C14N C13N H13A 108.3 . . ?
C14N C13N H13B 108.3 . . ?
C13N C14N H14G 109.5 . . ?
C13N C14N H14H 109.5 . . ?
C13N C14N H14I 109.5 . . ?
H14G C14N H14H 109.5 . . ?
H14G C14N H14I 109.5 . . ?
H14H C14N H14I 109.5 . . ?
N2N C15N H15G 111.5 . . ?
N2N C15N H15H 111.5 . . ?
N2N C15N C16N 101(2) . . ?
H15G C15N H15H 109.3 . . ?
C16N C15N H15G 111.5 . . ?
C16N C15N H15H 111.5 . . ?
C15N C16N H16G 109.5 . . ?
C15N C16N H16H 109.5 . . ?
C15N C16N H16I 109.5 . . ?
H16G C16N H16H 109.5 . . ?
H16G C16N H16I 109.5 . . ?
H16H C16N H16I 109.5 . . ?
C1N N5N C3N 107.7(16) . . ?
C1N N5N C7N 105.3(14) . . ?
C5N N5N C1N 111.5(15) . . ?
C5N N5N C3N 106.3(15) . . ?
C5N N5N C7N 111.7(17) . . ?
C7N N5N C3N 114.4(16) . . ?
N5N C1N H1NA 108.3 . . ?
N5N C1N H1NB 108.3 . . ?
H1NA C1N H1NB 107.4 . . ?
C2N C1N N5N 115.9(15) . . ?
C2N C1N H1NA 108.3 . . ?
C2N C1N H1NB 108.3 . . ?
C1N C2N H2NA 109.5 . . ?
C1N C2N H2NB 109.5 . . ?
C1N C2N H2NC 109.5 . . ?
H2NA C2N H2NB 109.5 . . ?
H2NA C2N H2NC 109.5 . . ?
H2NB C2N H2NC 109.5 . . ?
N5N C3N H3NA 109.2 . . ?
N5N C3N H3NB 109.2 . . ?
H3NA C3N H3NB 107.9 . . ?
C4N C3N N5N 111.9(17) . . ?
C4N C3N H3NA 109.2 . . ?
C4N C3N H3NB 109.2 . . ?
C3N C4N H4NA 109.5 . . ?
C3N C4N H4NB 109.5 . . ?
C3N C4N H4NC 109.5 . . ?
H4NA C4N H4NB 109.5 . . ?
H4NA C4N H4NC 109.5 . . ?
H4NB C4N H4NC 109.5 . . ?
N5N C5N H5NA 108.5 . . ?
N5N C5N H5NB 108.5 . . ?
H5NA C5N H5NB 107.5 . . ?
C6N C5N N5N 115.2(18) . . ?
C6N C5N H5NA 108.5 . . ?
C6N C5N H5NB 108.5 . . ?
C5N C6N H6NA 109.5 . . ?
C5N C6N H6NB 109.5 . . ?
C5N C6N H6NC 109.5 . . ?
H6NA C6N H6NB 109.5 . . ?
H6NA C6N H6NC 109.5 . . ?
H6NB C6N H6NC 109.5 . . ?
N5N C7N H7NA 109.3 . . ?
N5N C7N H7NB 109.3 . . ?
N5N C7N C8N 111.6(17) . . ?
H7NA C7N H7NB 108.0 . . ?
C8N C7N H7NA 109.3 . . ?
C8N C7N H7NB 109.3 . . ?
C7N C8N H8NA 109.5 . . ?
C7N C8N H8NB 109.5 . . ?
C7N C8N H8NC 109.5 . . ?
H8NA C8N H8NB 109.5 . . ?
H8NA C8N H8NC 109.5 . . ?
H8NB C8N H8NC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 S2 C3 C2 -8.1(12) . . . . ?
Ni1 S2 C3 C4 171.1(12) . . . . ?
Ni1 S3 C2 C1 -170.2(14) . . . . ?
Ni1 S3 C2 C3 7.0(11) . . . . ?
S1 C1 C2 S3 179.6(9) . . . . ?
S1 C1 C2 C3 2.4(17) . . . . ?
S1 C1 C10 S5 137.9(10) . . . . ?
S1 C1 C10 C11 -39(2) . . . . ?
S1 C4 C5 S4 74.0(15) . . . . ?
S1 C4 C5 C6 -105.4(19) . . . . ?
S2 Ni1 S2 O1 49(17) 2_665 . . . ?
S2 Ni1 S2 O2 -179(12) 2_665 . . . ?
S2 Ni1 S2 C3 -61(5) 2_665 . . . ?
S2 Ni1 S3 O3 100.4(9) . . . . ?
S2 Ni1 S3 O3 -79.6(9) 2_665 . . . ?
S2 Ni1 S3 O4 -126.1(9) . . . . ?
S2 Ni1 S3 O4 53.9(9) 2_665 . . . ?
S2 Ni1 S3 C2 -9.5(5) . . . . ?
S2 Ni1 S3 C2 170.5(5) 2_665 . . . ?
S2 C3 C4 S1 179.5(8) . . . . ?
S2 C3 C4 C5 2(2) . . . . ?
S3 Ni1 S2 O1 120(4) . . . . ?
S3 Ni1 S2 O1 -60(4) 2_665 . . . ?
S3 Ni1 S2 O2 -108(3) . . . . ?
S3 Ni1 S2 O2 72(3) 2_665 . . . ?
S3 Ni1 S2 C3 9.6(5) . . . . ?
S3 Ni1 S2 C3 -170.4(5) 2_665 . . . ?
S3 Ni1 S3 O3 65(9) 2_665 . . . ?
S3 Ni1 S3 O4 -161(9) 2_665 . . . ?
S3 Ni1 S3 C2 -45(9) 2_665 . . . ?
S3 C2 C3 S2 0.9(16) . . . . ?
S3 C2 C3 C4 -178.5(10) . . . . ?
S4 C5 C6 C7 1.2(19) . . . . ?
S4 C5 C6 C15 -177.0(11) . . . . ?
S5 C10 C11 C12 -0.8(17) . . . . ?
S5 C10 C11 C21 -179.7(13) . . . . ?
O1 S2 C3 C2 -127(3) . . . . ?
O1 S2 C3 C4 53(3) . . . . ?
O2 S2 C3 C2 111(3) . . . . ?
O2 S2 C3 C4 -70(3) . . . . ?
O3 S3 C2 C1 76.1(17) . . . . ?
O3 S3 C2 C3 -106.8(13) . . . . ?
O4 S3 C2 C1 -45.8(18) . . . . ?
O4 S3 C2 C3 131.4(13) . . . . ?
C1 S1 C4 C3 2.1(11) . . . . ?
C1 S1 C4 C5 179.8(12) . . . . ?
C1 C2 C3 S2 178.6(11) . . . . ?
C1 C2 C3 C4 -0.8(18) . . . . ?
C1 C10 C11 C12 176.6(15) . . . . ?
C1 C10 C11 C21 -2(3) . . . . ?
C2 C1 C10 S5 -33(2) . . . . ?
C2 C1 C10 C11 149.6(18) . . . . ?
C2 C3 C4 S1 -1.1(15) . . . . ?
C2 C3 C4 C5 -178.5(14) . . . . ?
C3 C4 C5 S4 -108.8(17) . . . . ?
C3 C4 C5 C6 72(2) . . . . ?
C4 S1 C1 C2 -2.6(12) . . . . ?
C4 S1 C1 C10 -175.2(11) . . . . ?
C4 C5 C6 C7 -179.3(17) . . . . ?
C4 C5 C6 C15 2(3) . . . . ?
C5 S4 C8 C7 0.0(15) . . . . ?
C5 S4 C8 C9 -179.2(16) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C5 C6 C15 C16 105.1(18) . . . . ?
C6 C7 C8 S4 1(2) . . . . ?
C6 C7 C8 C9 179.9(17) . . . . ?
C6 C15 C16 C17 -64.2(18) . . . . ?
C7 C6 C15 C16 -73.0(19) . . . . ?
C8 S4 C5 C4 179.8(14) . . . . ?
C8 S4 C5 C6 -0.7(14) . . . . ?
C10 S5 C13 C12 -1.1(13) . . . . ?
C10 S5 C13 C14 -178.7(14) . . . . ?
C10 C1 C2 S3 -9(3) . . . . ?
C10 C1 C2 C3 173.8(14) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C10 C11 C21 C22 110(2) . . . . ?
C11 C12 C13 S5 0.9(19) . . . . ?
C11 C12 C13 C14 178.2(16) . . . . ?
C11 C21 C22 C23 -174.9(15) . . . . ?
C12 C11 C21 C22 -69(2) . . . . ?
C13 S5 C10 C1 -176.6(13) . . . . ?
C13 S5 C10 C11 1.1(13) . . . . ?
C15 C6 C7 C8 176.9(15) . . . . ?
C15 C16 C17 C18 -173.7(15) . . . . ?
C16 C17 C18 C19 174.6(17) . . . . ?
C17 C18 C19 C20 -178.4(18) . . . . ?
C21 C11 C12 C13 179.0(14) . . . . ?
C21 C22 C23 C24 -55(3) . . . . ?
C22 C23 C24 C25 -173(2) . . . . ?
C23 C24 C25 C26 -170(2) . . . . ?
C23 C24 C25 C26B 117(4) . . . . ?
Ni1A S2A C3A C2A 7.6(12) . . . . ?
Ni1A S2A C3A C4A -175.3(13) . . . . ?
Ni1A S3A C2A C1A 172.9(13) . . . . ?
Ni1A S3A C2A C3A -4.5(13) . . . . ?
S1A C1A C2A S3A -179.0(9) . . . . ?
S1A C1A C2A C3A -1.6(17) . . . . ?
S1A C1A C10A S5A 71.0(16) . . . . ?
S1A C1A C10A C11A -106(2) . . . . ?
S1A C4A C5A S4A 138.6(10) . . . . ?
S1A C4A C5A C6A -35(2) . . . . ?
S2A Ni1A S2A O3A 73(15) 2_557 . . . ?
S2A Ni1A S2A O4A -58(17) 2_557 . . . ?
S2A Ni1A S2A C3A -168(13) 2_557 . . . ?
S2A Ni1A S3A O1A -62.7(16) 2_557 . . . ?
S2A Ni1A S3A O1A 117.3(16) . . . . ?
S2A Ni1A S3A O2A -109.7(19) . . . . ?
S2A Ni1A S3A O2A 70.3(19) 2_557 . . . ?
S2A Ni1A S3A C2A 7.1(6) . . . . ?
S2A Ni1A S3A C2A -172.9(6) 2_557 . . . ?
S2A C3A C4A S1A -179.6(9) . . . . ?
S2A C3A C4A C5A -2(3) . . . . ?
S3A Ni1A S2A O3A 52.9(11) 2_557 . . . ?
S3A Ni1A S2A O3A -127.1(11) . . . . ?
S3A Ni1A S2A O4A 102.0(11) . . . . ?
S3A Ni1A S2A O4A -78.0(11) 2_557 . . . ?
S3A Ni1A S2A C3A 171.9(5) 2_557 . . . ?
S3A Ni1A S2A C3A -8.1(5) . . . . ?
S3A Ni1A S3A O1A 34(9) 2_557 . . . ?
S3A Ni1A S3A O2A 167(10) 2_557 . . . ?
S3A Ni1A S3A C2A -77(8) 2_557 . . . ?
S3A C2A C3A S2A -2.1(17) . . . . ?
S3A C2A C3A C4A -179.8(11) . . . . ?
S4A C5A C6A C7A 1.5(18) . . . . ?
S4A C5A C6A C15A -176.0(16) . . . . ?
S4A C5A C6A C15C 159(2) . . . . ?
S5A C10A C11A C12A 3(2) . . . . ?
S5A C10A C11A C21A -175.5(13) . . . . ?
O1A S3A C2A C1A 54(2) . . . . ?
O1A S3A C2A C3A -123.3(18) . . . . ?
O2A S3A C2A C1A -60(2) . . . . ?
O2A S3A C2A C3A 122(2) . . . . ?
O3A S2A C3A C2A 131.4(14) . . . . ?
O3A S2A C3A C4A -51.4(18) . . . . ?
O4A S2A C3A C2A -105.7(16) . . . . ?
O4A S2A C3A C4A 71.5(18) . . . . ?
C1A S1A C4A C3A 1.2(12) . . . . ?
C1A S1A C4A C5A -176.5(13) . . . . ?
C1A C2A C3A S2A -179.8(11) . . . . ?
C1A C2A C3A C4A 2.5(19) . . . . ?
C1A C10A C11A C12A -180.0(17) . . . . ?
C1A C10A C11A C21A 2(3) . . . . ?
C2A C1A C10A S5A -110.6(17) . . . . ?
C2A C1A C10A C11A 73(3) . . . . ?
C2A C3A C4A S1A -2.3(16) . . . . ?
C2A C3A C4A C5A 175.2(15) . . . . ?
C3A C4A C5A S4A -39(2) . . . . ?
C3A C4A C5A C6A 148.2(17) . . . . ?
C4A S1A C1A C2A 0.2(12) . . . . ?
C4A S1A C1A C10A 179.0(13) . . . . ?
C4A C5A C6A C7A 175.1(15) . . . . ?
C4A C5A C6A C15A -2(3) . . . . ?
C4A C5A C6A C15C -28(3) . . . . ?
C5A S4A C8A C7A -0.3(14) . . . . ?
C5A S4A C8A C9A -178.8(14) . . . . ?
C5A C6A C7A C8A -2(2) . . . . ?
C5A C6A C15A C16A 103(3) . . . . ?
C5A C6A C15C C16C 131(3) . . . . ?
C6A C7A C8A S4A 1.2(19) . . . . ?
C6A C7A C8A C9A 179.5(16) . . . . ?
C6A C15A C16A C17A -172(2) . . . . ?
C6A C15C C16C C17C -51(6) . . . . ?
C7A C6A C15A C16A -75(3) . . . . ?
C7A C6A C15C C16C -73(4) . . . . ?
C8A S4A C5A C4A -175.1(12) . . . . ?
C8A S4A C5A C6A -0.7(13) . . . . ?
C10A S5A C13A C12A -0.7(14) . . . . ?
C10A S5A C13A C14A -177.7(15) . . . . ?
C10A C1A C2A S3A 2(3) . . . . ?
C10A C1A C2A C3A 179.8(15) . . . . ?
C10A C11A C12A C13A -4(2) . . . . ?
C10A C11A C21A C22A 105.8(19) . . . . ?
C11A C12A C13A S5A 3(2) . . . . ?
C11A C12A C13A C14A 179.2(18) . . . . ?
C11A C21A C22A C23A -58(2) . . . . ?
C12A C11A C21A C22A -73(2) . . . . ?
C13A S5A C10A C1A -178.7(14) . . . . ?
C13A S5A C10A C11A -1.3(14) . . . . ?
C15A C6A C7A C8A 175.9(17) . . . . ?
C15A C6A C15C C16C 31(6) . . . . ?
C15A C16A C17A C18A -158(3) . . . . ?
C15C C6A C7A C8A -161.3(19) . . . . ?
C15C C6A C15A C16A -161(11) . . . . ?
C15C C16C C17C C18C -149(5) . . . . ?
C16A C17A C18A C19A -79(4) . . . . ?
C16C C17C C18C C19C 151(5) . . . . ?
C17A C18A C19A C20A -40(5) . . . . ?
C17C C18C C19C C20C 110(5) . . . . ?
C21A C11A C12A C13A 174.8(16) . . . . ?
C21A C22A C23A C24A -170.2(15) . . . . ?
C22A C23A C24A C25A -177.0(15) . . . . ?
C23A C24A C25A C26A -60(2) . . . . ?
C9N N2N C11N C12N -58(3) . . . . ?
C9N N2N C13N C14N 173(2) . . . . ?
C9N N2N C15N C16N 71(3) . . . . ?
C11N N2N C9N C10N -56(3) . . . . ?
C11N N2N C13N C14N 56(3) . . . . ?
C11N N2N C15N C16N -169(2) . . . . ?
C13N N2N C9N C10N -173(2) . . . . ?
C13N N2N C11N C12N 58(3) . . . . ?
C13N N2N C15N C16N -51(3) . . . . ?
C15N N2N C9N C10N 63(3) . . . . ?
C15N N2N C11N C12N 178(2) . . . . ?
C15N N2N C13N C14N -61(3) . . . . ?
C1N N5N C3N C4N -63(2) . . . . ?
C1N N5N C5N C6N 56(3) . . . . ?
C1N N5N C7N C8N 169.5(18) . . . . ?
C3N N5N C1N C2N -60(2) . . . . ?
C3N N5N C5N C6N 173(2) . . . . ?
C3N N5N C7N C8N 51(2) . . . . ?
C5N N5N C1N C2N 56(2) . . . . ?
C5N N5N C3N C4N 178(2) . . . . ?
C5N N5N C7N C8N -69(2) . . . . ?
C7N N5N C1N C2N 177.1(17) . . . . ?
C7N N5N C3N C4N 54(3) . . . . ?
C7N N5N C5N C6N -61(3) . . . . ?

